Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7196. 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 22-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\chelotropic\TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.64508 -0.69151 -0.67039 C 0.66975 0.76591 -0.61294 C 1.82902 1.40576 -0.00403 C 2.86886 0.67816 0.47101 C 2.84223 -0.76804 0.4156 C 1.77692 -1.41831 -0.11302 C -0.51332 -1.33902 -1.03845 C -0.45801 1.48367 -0.93032 H 1.83124 2.49482 0.03759 H 3.74575 1.15373 0.90918 H 3.70007 -1.30786 0.81526 H 1.73877 -2.50678 -0.15393 H -1.18297 -0.98354 -1.8173 H -1.16357 1.20333 -1.70546 S -1.81203 -0.01387 0.36738 O -1.42688 -0.10247 1.73567 O -3.12748 0.01998 -0.18195 H -0.55782 2.52612 -0.65217 H -0.64734 -2.39776 -0.84587 Add virtual bond connecting atoms S15 and C7 Dist= 4.40D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4588 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.456 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3772 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4574 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.374 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3551 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4475 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3554 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) 1.0869 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3279 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.085 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0835 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4716 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4242 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.426 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0662 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6362 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4313 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9392 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9302 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3358 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4061 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1473 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4388 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.591 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6145 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7939 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5781 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.8076 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6137 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.3849 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1897 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4177 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 123.7773 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 92.3049 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.0326 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 111.7411 calculate D2E/DX2 analytically ! ! A23 A(15,7,19) 112.3068 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.3189 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.6997 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 121.2594 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 81.8481 calculate D2E/DX2 analytically ! ! A28 A(14,8,18) 111.8437 calculate D2E/DX2 analytically ! ! A29 A(15,8,18) 114.1767 calculate D2E/DX2 analytically ! ! A30 A(7,15,8) 73.376 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 113.1979 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.1889 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.8689 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.9367 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 107.2981 calculate D2E/DX2 analytically ! ! A36 A(13,15,16) 139.1098 calculate D2E/DX2 analytically ! ! A37 A(13,15,17) 84.4672 calculate D2E/DX2 analytically ! ! A38 A(16,15,17) 128.3935 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1794 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7486 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.6805 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.2476 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.6305 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.3636 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -170.9334 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 10.0607 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 38.8026 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -46.0307 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9054 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -152.0592 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.1075 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.2328 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.3695 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.6346 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.1486 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.8555 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.0659 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 44.532 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.6463 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 154.3555 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -125.0466 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.9323 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.5151 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.7863 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5321 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1664 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0328 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.6799 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7426 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.03 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.5615 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.4747 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.7369 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.2269 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.2743 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -59.1594 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 153.7164 calculate D2E/DX2 analytically ! ! D40 D(19,7,15,8) 175.3172 calculate D2E/DX2 analytically ! ! D41 D(19,7,15,16) 65.8835 calculate D2E/DX2 analytically ! ! D42 D(19,7,15,17) -81.2407 calculate D2E/DX2 analytically ! ! D43 D(2,8,15,7) -50.2776 calculate D2E/DX2 analytically ! ! D44 D(2,8,15,13) -77.2083 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,16) 58.2183 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,17) -153.5771 calculate D2E/DX2 analytically ! ! D47 D(14,8,15,7) 74.3226 calculate D2E/DX2 analytically ! ! D48 D(14,8,15,13) 47.3919 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,16) -177.1815 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,17) -28.9769 calculate D2E/DX2 analytically ! ! D51 D(18,8,15,7) -175.3304 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,13) 157.739 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) -66.8344 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 81.3702 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 0.645079 -0.691510 -0.670387 2 6 0 0.669753 0.765908 -0.612937 3 6 0 1.829022 1.405758 -0.004034 4 6 0 2.868862 0.678161 0.471013 5 6 0 2.842231 -0.768035 0.415604 6 6 0 1.776918 -1.418312 -0.113023 7 6 0 -0.513315 -1.339017 -1.038454 8 6 0 -0.458012 1.483673 -0.930315 9 1 0 1.831235 2.494819 0.037590 10 1 0 3.745753 1.153727 0.909181 11 1 0 3.700067 -1.307859 0.815256 12 1 0 1.738766 -2.506783 -0.153930 13 1 0 -1.182973 -0.983539 -1.817303 14 1 0 -1.163566 1.203328 -1.705464 15 16 0 -1.812027 -0.013865 0.367384 16 8 0 -1.426880 -0.102474 1.735669 17 8 0 -3.127484 0.019980 -0.181949 18 1 0 -0.557819 2.526119 -0.652174 19 1 0 -0.647340 -2.397759 -0.845867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458759 0.000000 3 C 2.498856 1.457421 0.000000 4 C 2.850264 2.453310 1.355114 0.000000 5 C 2.452083 2.851410 2.434762 1.447502 0.000000 6 C 1.456007 2.499309 2.826653 2.434880 1.355433 7 C 1.377177 2.451821 3.753712 4.217419 3.701350 8 C 2.452711 1.373961 2.468723 3.698738 4.215838 9 H 3.472879 2.182054 1.089858 2.136533 3.436746 10 H 3.938796 3.453842 2.138069 1.089538 2.180170 11 H 3.452531 3.939930 3.396434 2.180294 1.089502 12 H 2.181306 3.473324 3.916451 3.436792 2.136644 13 H 2.177722 2.818449 4.250741 4.941154 4.608100 14 H 2.816557 2.178534 3.448395 4.612302 4.942834 15 S 2.752007 2.779983 3.925623 4.732902 4.715211 16 O 3.229409 3.265870 3.987760 4.545563 4.517837 17 O 3.870016 3.893734 5.149659 6.067596 6.051077 18 H 3.435176 2.146349 2.715199 4.051992 4.853034 19 H 2.147656 3.434790 4.616037 4.853775 4.052705 6 7 8 9 10 6 C 0.000000 7 C 2.471412 0.000000 8 C 3.752918 2.825302 0.000000 9 H 3.916405 4.620940 2.683264 0.000000 10 H 3.396557 5.305348 4.600462 2.494710 0.000000 11 H 2.138318 4.603238 5.303705 4.307860 2.463801 12 H 1.089907 2.686620 4.620860 5.006122 4.307846 13 H 3.443044 1.086928 2.720193 4.962364 6.024447 14 H 4.249154 2.707628 1.085014 3.697975 5.562395 15 S 3.883785 2.327888 2.400000 4.435721 5.704887 16 O 3.925992 3.171655 3.249929 4.499413 5.386767 17 O 5.111418 3.068282 3.135049 5.546343 7.051052 18 H 4.615216 3.884645 1.083521 2.486832 4.779333 19 H 2.715401 1.084429 3.886964 5.555281 5.915447 11 12 13 14 15 11 H 0.000000 12 H 2.494683 0.000000 13 H 5.556944 3.691022 0.000000 14 H 6.026194 4.959406 2.189811 0.000000 15 S 5.679629 4.369730 2.471606 2.489731 0.000000 16 O 5.346560 4.401432 3.668702 3.689966 1.424217 17 O 7.026594 5.483220 2.731768 2.752887 1.425952 18 H 5.914586 5.554516 3.750472 1.796142 3.010657 19 H 4.779870 2.486798 1.797389 3.738078 2.917435 16 17 18 19 16 O 0.000000 17 O 2.565991 0.000000 18 H 3.656031 3.620086 0.000000 19 H 3.541235 3.526665 4.928499 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 0.645079 -0.691510 -0.670387 2 6 0 0.669753 0.765908 -0.612937 3 6 0 1.829022 1.405758 -0.004034 4 6 0 2.868862 0.678161 0.471013 5 6 0 2.842231 -0.768035 0.415604 6 6 0 1.776918 -1.418312 -0.113023 7 6 0 -0.513315 -1.339017 -1.038454 8 6 0 -0.458012 1.483673 -0.930315 9 1 0 1.831235 2.494819 0.037590 10 1 0 3.745753 1.153727 0.909181 11 1 0 3.700067 -1.307859 0.815256 12 1 0 1.738766 -2.506783 -0.153930 13 1 0 -1.182973 -0.983539 -1.817303 14 1 0 -1.163566 1.203328 -1.705464 15 16 0 -1.812027 -0.013865 0.367384 16 8 0 -1.426880 -0.102474 1.735669 17 8 0 -3.127484 0.019980 -0.181949 18 1 0 -0.557819 2.526119 -0.652174 19 1 0 -0.647340 -2.397759 -0.845867 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0098212 0.7006001 0.6535783 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 337.7064832780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.405506460555E-02 A.U. after 22 cycles NFock= 21 Conv=0.70D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.66D-03 Max=2.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.28D-04 Max=5.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.95D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.97D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.77D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.07D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=2.87D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.08D-09 Max=6.50D-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 -- -1.17926 -1.10957 -1.09159 -1.03156 -0.99711 Alpha occ. eigenvalues -- -0.90991 -0.85917 -0.78225 -0.73697 -0.73121 Alpha occ. eigenvalues -- -0.64079 -0.61975 -0.60098 -0.55561 -0.55233 Alpha occ. eigenvalues -- -0.54157 -0.53708 -0.53276 -0.52213 -0.51245 Alpha occ. eigenvalues -- -0.48188 -0.46681 -0.44373 -0.43542 -0.43187 Alpha occ. eigenvalues -- -0.41531 -0.39854 -0.33233 -0.32642 Alpha virt. eigenvalues -- -0.05534 -0.01554 0.01607 0.02779 0.04738 Alpha virt. eigenvalues -- 0.08214 0.10176 0.13100 0.13422 0.14893 Alpha virt. eigenvalues -- 0.15986 0.16973 0.17558 0.18352 0.19646 Alpha virt. eigenvalues -- 0.19751 0.20185 0.20427 0.20813 0.21392 Alpha virt. eigenvalues -- 0.21515 0.21539 0.22058 0.28892 0.29213 Alpha virt. eigenvalues -- 0.30070 0.30116 0.33671 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.949875 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.949414 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.171841 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.126239 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125263 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172010 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 4.417458 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.410723 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844627 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849781 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849823 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844519 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 0.823421 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.825378 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.650418 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.646086 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675020 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834454 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 0.833650 Mulliken charges: 1 1 C 0.050125 2 C 0.050586 3 C -0.171841 4 C -0.126239 5 C -0.125263 6 C -0.172010 7 C -0.417458 8 C -0.410723 9 H 0.155373 10 H 0.150219 11 H 0.150177 12 H 0.155481 13 H 0.176579 14 H 0.174622 15 S 1.349582 16 O -0.646086 17 O -0.675020 18 H 0.165546 19 H 0.166350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050125 2 C 0.050586 3 C -0.016468 4 C 0.023980 5 C 0.024914 6 C -0.016529 7 C -0.074530 8 C -0.070555 15 S 1.349582 16 O -0.646086 17 O -0.675020 APT charges: 1 1 C 0.050125 2 C 0.050586 3 C -0.171841 4 C -0.126239 5 C -0.125263 6 C -0.172010 7 C -0.417458 8 C -0.410723 9 H 0.155373 10 H 0.150219 11 H 0.150177 12 H 0.155481 13 H 0.176579 14 H 0.174622 15 S 1.349582 16 O -0.646086 17 O -0.675020 18 H 0.165546 19 H 0.166350 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.050125 2 C 0.050586 3 C -0.016468 4 C 0.023980 5 C 0.024914 6 C -0.016529 7 C -0.074530 8 C -0.070555 15 S 1.349582 16 O -0.646086 17 O -0.675020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2142 Y= 0.1283 Z= -1.9543 Tot= 3.7638 N-N= 3.377064832780D+02 E-N=-6.035109872151D+02 KE=-3.434111313683D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 132.001 -1.476 83.955 26.567 -0.430 56.600 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 0.000027226 0.000041144 0.000002687 2 6 0.000023986 -0.000035095 -0.000000107 3 6 -0.000014341 -0.000001397 -0.000003513 4 6 0.000002781 -0.000028985 -0.000000455 5 6 0.000005927 0.000029695 0.000006713 6 6 -0.000013916 -0.000002735 -0.000003267 7 6 -0.000037526 0.000013640 -0.000023206 8 6 -0.001006349 -0.001101438 0.000917963 9 1 0.000005120 -0.000003190 0.000000156 10 1 -0.000004206 0.000007106 0.000002708 11 1 -0.000003669 -0.000006280 -0.000000025 12 1 0.000006722 0.000003477 -0.000003283 13 1 0.000006755 -0.000004258 0.000011662 14 1 0.000013330 0.000010420 0.000004391 15 16 0.000926206 0.001063741 -0.000849400 16 8 -0.000008873 0.000016172 -0.000066376 17 8 0.000051846 -0.000001561 0.000004063 18 1 0.000008981 0.000014324 0.000001043 19 1 0.000009999 -0.000014778 -0.000001753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101438 RMS 0.000318903 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001531184 RMS 0.000153036 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 --- -0.04409 0.00540 0.00682 0.00708 0.00848 Eigenvalues --- 0.00859 0.01090 0.01579 0.01648 0.01802 Eigenvalues --- 0.01922 0.02056 0.02246 0.02325 0.02519 Eigenvalues --- 0.02850 0.02981 0.03040 0.03693 0.04060 Eigenvalues --- 0.04265 0.04807 0.05230 0.07844 0.10311 Eigenvalues --- 0.10928 0.11033 0.11050 0.11251 0.12339 Eigenvalues --- 0.14800 0.14940 0.15971 0.22546 0.25634 Eigenvalues --- 0.26006 0.26199 0.26940 0.27250 0.27652 Eigenvalues --- 0.27991 0.31145 0.35504 0.39128 0.42907 Eigenvalues --- 0.49711 0.52242 0.56065 0.60042 0.63620 Eigenvalues --- 0.70373 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D12 D19 1 0.56010 0.53686 -0.29781 -0.25869 0.22924 D22 R19 A30 A27 R3 1 0.18127 0.12190 -0.11472 -0.10581 -0.10552 RFO step: Lambda0=2.096492741D-05 Lambda=-1.27462039D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01660432 RMS(Int)= 0.00014022 Iteration 2 RMS(Cart)= 0.00014763 RMS(Int)= 0.00006539 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75665 -0.00014 0.00000 0.00218 0.00227 2.75892 R2 2.75145 -0.00001 0.00000 0.00257 0.00258 2.75403 R3 2.60249 -0.00006 0.00000 -0.00575 -0.00567 2.59682 R4 2.75413 -0.00001 0.00000 -0.00013 -0.00014 2.75399 R5 2.59641 -0.00001 0.00000 0.00044 0.00044 2.59685 R6 2.56079 0.00000 0.00000 -0.00044 -0.00044 2.56035 R7 2.05953 0.00000 0.00000 0.00006 0.00006 2.05960 R8 2.73538 -0.00002 0.00000 0.00098 0.00098 2.73637 R9 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R10 2.56140 0.00001 0.00000 -0.00105 -0.00105 2.56035 R11 2.05886 0.00000 0.00000 0.00007 0.00007 2.05893 R12 2.05963 0.00000 0.00000 -0.00003 -0.00003 2.05960 R13 2.05400 0.00000 0.00000 -0.00204 -0.00197 2.05203 R14 4.39907 -0.00002 0.00000 0.07498 0.07485 4.47392 R15 2.04927 0.00001 0.00000 -0.00091 -0.00091 2.04837 R16 2.05038 -0.00001 0.00000 0.00163 0.00163 2.05201 R17 4.53534 -0.00153 0.00000 -0.06088 -0.06093 4.47442 R18 2.04756 0.00001 0.00000 0.00088 0.00088 2.04844 R19 4.67066 -0.00005 0.00000 0.01422 0.01426 4.68492 R20 2.69138 -0.00007 0.00000 -0.00060 -0.00060 2.69078 R21 2.69466 -0.00005 0.00000 -0.00051 -0.00051 2.69415 A1 2.06064 0.00001 0.00000 -0.00161 -0.00164 2.05901 A2 2.08805 -0.00011 0.00000 0.00310 0.00317 2.09121 A3 2.11938 0.00009 0.00000 -0.00086 -0.00090 2.11848 A4 2.05843 0.00002 0.00000 0.00066 0.00066 2.05909 A5 2.09318 -0.00003 0.00000 -0.00205 -0.00205 2.09112 A6 2.11771 0.00000 0.00000 0.00080 0.00080 2.11851 A7 2.11894 -0.00001 0.00000 0.00013 0.00013 2.11907 A8 2.04461 0.00001 0.00000 -0.00013 -0.00012 2.04448 A9 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 A10 2.10471 -0.00001 0.00000 0.00006 0.00006 2.10477 A11 2.12257 0.00000 0.00000 0.00018 0.00018 2.12276 A12 2.05589 0.00001 0.00000 -0.00024 -0.00024 2.05565 A13 2.10448 -0.00001 0.00000 0.00030 0.00031 2.10479 A14 2.05613 0.00001 0.00000 -0.00049 -0.00049 2.05564 A15 2.12256 0.00000 0.00000 0.00019 0.00018 2.12274 A16 2.11857 -0.00001 0.00000 0.00051 0.00051 2.11908 A17 2.04535 0.00001 0.00000 -0.00088 -0.00089 2.04446 A18 2.11914 0.00000 0.00000 0.00038 0.00037 2.11951 A19 2.16032 -0.00001 0.00000 0.00698 0.00674 2.16706 A20 1.61102 -0.00014 0.00000 -0.01693 -0.01682 1.59420 A21 2.11242 -0.00001 0.00000 0.00305 0.00302 2.11544 A22 1.95025 0.00003 0.00000 0.00085 0.00062 1.95087 A23 1.96012 0.00016 0.00000 0.01672 0.01668 1.97681 A24 2.16977 0.00003 0.00000 -0.00262 -0.00291 2.16686 A25 1.58301 0.00013 0.00000 0.01115 0.01121 1.59422 A26 2.11638 -0.00005 0.00000 -0.00108 -0.00102 2.11535 A27 1.42852 0.00001 0.00000 0.01729 0.01738 1.44590 A28 1.95204 0.00000 0.00000 -0.00112 -0.00104 1.95100 A29 1.99276 -0.00010 0.00000 -0.01498 -0.01505 1.97771 A30 1.28065 0.00013 0.00000 -0.00120 -0.00140 1.27925 A31 1.97568 -0.00001 0.00000 0.00616 0.00622 1.98190 A32 1.87080 -0.00004 0.00000 -0.00157 -0.00156 1.86924 A33 1.18454 0.00008 0.00000 0.00225 0.00234 1.18687 A34 1.98857 0.00001 0.00000 -0.00584 -0.00579 1.98278 A35 1.87271 -0.00007 0.00000 -0.00342 -0.00341 1.86930 A36 2.42792 -0.00001 0.00000 0.00294 0.00284 2.43077 A37 1.47423 -0.00003 0.00000 -0.00082 -0.00079 1.47344 A38 2.24089 0.00003 0.00000 0.00355 0.00348 2.24436 D1 0.00313 0.00005 0.00000 -0.00272 -0.00272 0.00041 D2 -2.96267 0.00008 0.00000 0.00091 0.00087 -2.96180 D3 2.96148 0.00005 0.00000 0.00098 0.00100 2.96248 D4 -0.00432 0.00008 0.00000 0.00460 0.00458 0.00026 D5 -0.02846 -0.00004 0.00000 0.00281 0.00282 -0.02564 D6 3.13049 -0.00002 0.00000 0.00267 0.00268 3.13317 D7 -2.98335 -0.00002 0.00000 -0.00139 -0.00140 -2.98475 D8 0.17559 0.00000 0.00000 -0.00152 -0.00154 0.17405 D9 0.67723 0.00005 0.00000 -0.03428 -0.03438 0.64285 D10 -0.80339 0.00016 0.00000 0.00997 0.00996 -0.79342 D11 -2.86069 0.00007 0.00000 0.00031 0.00029 -2.86040 D12 -2.65393 0.00004 0.00000 -0.03051 -0.03059 -2.68453 D13 2.14863 0.00015 0.00000 0.01374 0.01375 2.16238 D14 0.09133 0.00006 0.00000 0.00408 0.00408 0.09541 D15 0.02390 -0.00003 0.00000 0.00117 0.00116 0.02507 D16 -3.13522 -0.00001 0.00000 0.00152 0.00152 -3.13370 D17 2.98711 -0.00006 0.00000 -0.00281 -0.00279 2.98432 D18 -0.17201 -0.00004 0.00000 -0.00246 -0.00243 -0.17445 D19 -0.62947 -0.00002 0.00000 -0.01329 -0.01325 -0.64272 D20 0.77723 0.00009 0.00000 0.01568 0.01575 0.79298 D21 2.85617 0.00004 0.00000 0.00481 0.00487 2.86104 D22 2.69401 0.00001 0.00000 -0.00951 -0.00951 2.68450 D23 -2.18248 0.00011 0.00000 0.01945 0.01950 -2.16298 D24 -0.10354 0.00006 0.00000 0.00859 0.00861 -0.09492 D25 -0.02644 0.00000 0.00000 0.00044 0.00045 -0.02600 D26 3.12041 0.00001 0.00000 0.00027 0.00027 3.12068 D27 3.13343 -0.00003 0.00000 0.00007 0.00008 3.13351 D28 -0.00290 -0.00001 0.00000 -0.00010 -0.00009 -0.00300 D29 0.00057 0.00002 0.00000 -0.00044 -0.00044 0.00013 D30 -3.13601 0.00001 0.00000 -0.00057 -0.00058 -3.13658 D31 3.13710 0.00000 0.00000 -0.00028 -0.00027 3.13683 D32 0.00052 -0.00001 0.00000 -0.00041 -0.00041 0.00011 D33 0.02725 0.00001 0.00000 -0.00122 -0.00123 0.02603 D34 -3.13242 -0.00002 0.00000 -0.00109 -0.00110 -3.13352 D35 -3.11955 0.00001 0.00000 -0.00109 -0.00109 -3.12064 D36 0.00396 -0.00001 0.00000 -0.00096 -0.00096 0.00300 D37 0.87745 0.00008 0.00000 0.00233 0.00239 0.87984 D38 -1.03253 0.00003 0.00000 0.01019 0.01030 -1.02222 D39 2.68286 0.00006 0.00000 -0.00127 -0.00124 2.68161 D40 3.05986 0.00005 0.00000 0.00245 0.00238 3.06224 D41 1.14988 -0.00001 0.00000 0.01031 0.01029 1.16018 D42 -1.41792 0.00002 0.00000 -0.00115 -0.00126 -1.41917 D43 -0.87751 -0.00003 0.00000 -0.00224 -0.00227 -0.87978 D44 -1.34754 0.00000 0.00000 0.00062 0.00068 -1.34686 D45 1.01610 0.00000 0.00000 0.00511 0.00507 1.02117 D46 -2.68043 -0.00003 0.00000 -0.00106 -0.00105 -2.68148 D47 1.29717 -0.00002 0.00000 -0.00819 -0.00813 1.28905 D48 0.82714 0.00000 0.00000 -0.00533 -0.00518 0.82197 D49 -3.09240 0.00001 0.00000 -0.00084 -0.00079 -3.09319 D50 -0.50574 -0.00002 0.00000 -0.00701 -0.00691 -0.51265 D51 -3.06009 -0.00001 0.00000 -0.00226 -0.00229 -3.06238 D52 2.75306 0.00001 0.00000 0.00060 0.00066 2.75372 D53 -1.16648 0.00002 0.00000 0.00509 0.00505 -1.16143 D54 1.42018 -0.00002 0.00000 -0.00108 -0.00108 1.41910 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.094560 0.001800 NO RMS Displacement 0.016631 0.001200 NO Predicted change in Energy=-5.416322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647789 -0.700309 -0.676567 2 6 0 0.665843 0.758112 -0.612088 3 6 0 1.819980 1.401013 0.003146 4 6 0 2.862520 0.676875 0.476895 5 6 0 2.844479 -0.769636 0.413268 6 6 0 1.784839 -1.423236 -0.121211 7 6 0 -0.501735 -1.353536 -1.051066 8 6 0 -0.466946 1.469933 -0.925958 9 1 0 1.815811 2.489853 0.050855 10 1 0 3.735584 1.154832 0.920065 11 1 0 3.704849 -1.306232 0.811916 12 1 0 1.753540 -2.511618 -0.169276 13 1 0 -1.190375 -0.990464 -1.808103 14 1 0 -1.163635 1.191886 -1.711098 15 16 0 -1.808845 0.013992 0.372438 16 8 0 -1.419224 -0.052435 1.740382 17 8 0 -3.123892 0.054427 -0.176732 18 1 0 -0.570600 2.512195 -0.646718 19 1 0 -0.631713 -2.413332 -0.864289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459958 0.000000 3 C 2.500320 1.457349 0.000000 4 C 2.851692 2.453135 1.354881 0.000000 5 C 2.453160 2.851635 2.435060 1.448023 0.000000 6 C 1.457369 2.500278 2.827204 2.435076 1.354879 7 C 1.374176 2.452550 3.753568 4.216094 3.698968 8 C 2.452505 1.374196 2.469416 3.698957 4.216009 9 H 3.474270 2.181936 1.089892 2.136352 3.437117 10 H 3.940211 3.453720 2.137962 1.089533 2.180479 11 H 3.453743 3.940160 3.396472 2.180475 1.089538 12 H 2.181941 3.474234 3.916992 3.437130 2.136353 13 H 2.177937 2.816650 4.249944 4.942387 4.611214 14 H 2.816365 2.177837 3.447365 4.611125 4.942214 15 S 2.765083 2.765336 3.902380 4.719319 4.719021 16 O 3.245601 3.246322 3.952587 4.523453 4.522695 17 O 3.878793 3.879020 5.127136 6.054073 6.053811 18 H 3.435920 2.146345 2.715129 4.051817 4.853530 19 H 2.146348 3.435886 4.616543 4.853639 4.051887 6 7 8 9 10 6 C 0.000000 7 C 2.469394 0.000000 8 C 3.753475 2.826453 0.000000 9 H 3.916992 4.621352 2.684284 0.000000 10 H 3.396483 5.303974 4.600907 2.494661 0.000000 11 H 2.137956 4.600901 5.303883 4.307893 2.463631 12 H 1.089892 2.684208 4.621241 5.006700 4.307901 13 H 3.447433 1.085887 2.712025 4.960392 6.025800 14 H 4.249717 2.711628 1.085878 3.696795 5.561181 15 S 3.901778 2.367495 2.367759 4.401299 5.687011 16 O 3.951030 3.213539 3.214623 4.447829 5.357467 17 O 5.126617 3.102019 3.102314 5.512146 7.033225 18 H 4.616478 3.887431 1.083988 2.486376 4.779170 19 H 2.715175 1.083949 3.887247 5.555995 5.915149 11 12 13 14 15 11 H 0.000000 12 H 2.494654 0.000000 13 H 5.561244 3.696796 0.000000 14 H 6.025640 4.960148 2.184668 0.000000 15 S 5.686559 4.400312 2.479152 2.478881 0.000000 16 O 5.356321 4.445313 3.677501 3.677822 1.423899 17 O 7.032817 5.511260 2.737088 2.736914 1.425683 18 H 5.915021 5.555923 3.741865 1.796611 2.968660 19 H 4.779236 2.486390 1.796508 3.741339 2.967665 16 17 18 19 16 O 0.000000 17 O 2.567613 0.000000 18 H 3.604959 3.575025 0.000000 19 H 3.602543 3.574007 4.930708 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 0.655548 -0.729328 -0.646150 2 6 0 0.655881 0.730630 -0.644968 3 6 0 1.801739 1.413562 -0.058045 4 6 0 2.852671 0.723353 0.446788 5 6 0 2.852206 -0.724670 0.445942 6 6 0 1.800915 -1.413641 -0.059827 7 6 0 -0.485730 -1.412082 -0.992116 8 6 0 -0.485249 1.414370 -0.989550 9 1 0 1.784341 2.503315 -0.057595 10 1 0 3.719588 1.230636 0.868927 11 1 0 3.718757 -1.232994 0.867591 12 1 0 1.782842 -2.503384 -0.060657 13 1 0 -1.178226 -1.090560 -1.764270 14 1 0 -1.178004 1.094107 -1.761983 15 16 0 -1.810246 -0.000088 0.370587 16 8 0 -1.420741 -0.002409 1.740174 17 8 0 -3.125329 0.000533 -0.179985 18 1 0 -0.601711 2.466424 -0.755780 19 1 0 -0.602973 -2.464283 -0.759577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052496 0.7013551 0.6548382 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 337.7286193152 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 0.023862 -0.000173 -0.003913 Ang= 2.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400191788697E-02 A.U. after 16 cycles NFock= 15 Conv=0.79D-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 0.000165679 0.000103085 0.000055071 2 6 0.000124413 -0.000104027 0.000020955 3 6 -0.000040408 -0.000004445 -0.000027830 4 6 0.000017936 -0.000040728 0.000006711 5 6 0.000023511 0.000038693 0.000011970 6 6 -0.000047474 0.000009751 -0.000042117 7 6 -0.000154846 -0.000008549 0.000036508 8 6 -0.000092482 0.000017205 0.000008521 9 1 -0.000000654 -0.000000710 0.000000564 10 1 -0.000000409 -0.000000216 0.000000675 11 1 -0.000001588 0.000000457 0.000000791 12 1 0.000000524 0.000000086 0.000000746 13 1 0.000015843 0.000000416 -0.000032116 14 1 -0.000000163 0.000017427 -0.000031079 15 16 -0.000019020 -0.000013137 -0.000001924 16 8 0.000000047 0.000009363 0.000039161 17 8 -0.000036712 0.000005638 -0.000001219 18 1 0.000012486 0.000014292 -0.000013506 19 1 0.000033316 -0.000044601 -0.000031881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165679 RMS 0.000046581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131829 RMS 0.000022824 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 --- -0.04402 0.00539 0.00677 0.00710 0.00850 Eigenvalues --- 0.00861 0.01090 0.01580 0.01649 0.01803 Eigenvalues --- 0.01922 0.02056 0.02246 0.02325 0.02518 Eigenvalues --- 0.02850 0.02980 0.03040 0.03693 0.04063 Eigenvalues --- 0.04265 0.04810 0.05238 0.07839 0.10311 Eigenvalues --- 0.10928 0.11033 0.11050 0.11250 0.12338 Eigenvalues --- 0.14800 0.14940 0.15971 0.22543 0.25634 Eigenvalues --- 0.26006 0.26199 0.26939 0.27250 0.27652 Eigenvalues --- 0.27991 0.31146 0.35511 0.39128 0.42907 Eigenvalues --- 0.49711 0.52243 0.56065 0.60046 0.63620 Eigenvalues --- 0.70373 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D12 D19 1 0.56271 0.53396 -0.29822 -0.25894 0.22962 D22 R19 A30 A27 R3 1 0.18101 0.12258 -0.11542 -0.10718 -0.10510 RFO step: Lambda0=1.593367302D-08 Lambda=-3.67795819D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044739 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75892 -0.00008 0.00000 -0.00022 -0.00022 2.75870 R2 2.75403 -0.00004 0.00000 -0.00012 -0.00012 2.75391 R3 2.59682 0.00013 0.00000 0.00022 0.00022 2.59703 R4 2.75399 -0.00003 0.00000 -0.00008 -0.00008 2.75391 R5 2.59685 0.00011 0.00000 0.00017 0.00017 2.59702 R6 2.56035 0.00002 0.00000 0.00006 0.00006 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73637 -0.00003 0.00000 -0.00007 -0.00007 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56035 0.00002 0.00000 0.00006 0.00006 2.56041 R11 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00001 0.00000 0.00001 0.00001 2.05204 R14 4.47392 0.00003 0.00000 0.00074 0.00074 4.47466 R15 2.04837 0.00003 0.00000 0.00010 0.00010 2.04847 R16 2.05201 0.00002 0.00000 0.00002 0.00002 2.05203 R17 4.47442 0.00003 0.00000 0.00062 0.00062 4.47504 R18 2.04844 0.00001 0.00000 0.00003 0.00003 2.04847 R19 4.68492 0.00001 0.00000 0.00033 0.00033 4.68524 R20 2.69078 0.00004 0.00000 0.00006 0.00006 2.69084 R21 2.69415 0.00003 0.00000 0.00006 0.00006 2.69421 A1 2.05901 0.00002 0.00000 0.00009 0.00009 2.05910 A2 2.09121 -0.00002 0.00000 -0.00007 -0.00007 2.09114 A3 2.11848 0.00000 0.00000 0.00004 0.00004 2.11852 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05909 A5 2.09112 -0.00001 0.00000 0.00002 0.00002 2.09114 A6 2.11851 0.00000 0.00000 0.00001 0.00001 2.11852 A7 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11904 A8 2.04448 0.00000 0.00000 0.00004 0.00004 2.04453 A9 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11949 A10 2.10477 -0.00001 0.00000 0.00000 0.00000 2.10477 A11 2.12276 0.00000 0.00000 -0.00002 -0.00002 2.12273 A12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 A13 2.10479 -0.00001 0.00000 -0.00003 -0.00003 2.10477 A14 2.05564 0.00001 0.00000 0.00004 0.00004 2.05568 A15 2.12274 0.00001 0.00000 -0.00001 -0.00001 2.12273 A16 2.11908 0.00000 0.00000 -0.00004 -0.00004 2.11904 A17 2.04446 0.00000 0.00000 0.00007 0.00007 2.04453 A18 2.11951 0.00000 0.00000 -0.00003 -0.00003 2.11949 A19 2.16706 -0.00001 0.00000 -0.00017 -0.00017 2.16689 A20 1.59420 0.00003 0.00000 0.00022 0.00022 1.59442 A21 2.11544 -0.00002 0.00000 -0.00022 -0.00022 2.11522 A22 1.95087 0.00001 0.00000 0.00004 0.00004 1.95091 A23 1.97681 0.00003 0.00000 0.00099 0.00099 1.97780 A24 2.16686 0.00000 0.00000 0.00003 0.00003 2.16689 A25 1.59422 0.00003 0.00000 0.00015 0.00015 1.59436 A26 2.11535 -0.00001 0.00000 -0.00014 -0.00014 2.11521 A27 1.44590 0.00000 0.00000 0.00019 0.00019 1.44609 A28 1.95100 0.00000 0.00000 -0.00008 -0.00008 1.95092 A29 1.97771 0.00000 0.00000 0.00023 0.00023 1.97795 A30 1.27925 -0.00002 0.00000 -0.00026 -0.00026 1.27899 A31 1.98190 0.00001 0.00000 0.00047 0.00047 1.98237 A32 1.86924 0.00001 0.00000 0.00015 0.00015 1.86940 A33 1.18687 -0.00002 0.00000 -0.00028 -0.00028 1.18659 A34 1.98278 0.00000 0.00000 -0.00035 -0.00035 1.98243 A35 1.86930 0.00001 0.00000 0.00014 0.00014 1.86944 A36 2.43077 0.00001 0.00000 0.00045 0.00045 2.43122 A37 1.47344 0.00001 0.00000 0.00022 0.00022 1.47366 A38 2.24436 -0.00001 0.00000 -0.00017 -0.00017 2.24420 D1 0.00041 -0.00001 0.00000 -0.00039 -0.00039 0.00002 D2 -2.96180 -0.00001 0.00000 -0.00061 -0.00061 -2.96241 D3 2.96248 0.00000 0.00000 -0.00001 -0.00001 2.96247 D4 0.00026 0.00000 0.00000 -0.00022 -0.00022 0.00004 D5 -0.02564 0.00000 0.00000 0.00028 0.00028 -0.02536 D6 3.13317 0.00000 0.00000 0.00023 0.00023 3.13339 D7 -2.98475 0.00000 0.00000 -0.00009 -0.00009 -2.98485 D8 0.17405 0.00000 0.00000 -0.00015 -0.00015 0.17390 D9 0.64285 0.00002 0.00000 0.00006 0.00006 0.64291 D10 -0.79342 0.00001 0.00000 0.00012 0.00012 -0.79331 D11 -2.86040 -0.00004 0.00000 -0.00117 -0.00117 -2.86156 D12 -2.68453 0.00002 0.00000 0.00046 0.00046 -2.68407 D13 2.16238 0.00001 0.00000 0.00052 0.00052 2.16290 D14 0.09541 -0.00003 0.00000 -0.00077 -0.00077 0.09464 D15 0.02507 0.00000 0.00000 0.00026 0.00026 0.02533 D16 -3.13370 0.00000 0.00000 0.00028 0.00028 -3.13342 D17 2.98432 0.00001 0.00000 0.00048 0.00048 2.98480 D18 -0.17445 0.00000 0.00000 0.00050 0.00050 -0.17395 D19 -0.64272 -0.00002 0.00000 -0.00014 -0.00014 -0.64286 D20 0.79298 0.00000 0.00000 0.00019 0.00019 0.79317 D21 2.86104 0.00002 0.00000 0.00053 0.00053 2.86157 D22 2.68450 -0.00003 0.00000 -0.00037 -0.00037 2.68413 D23 -2.16298 -0.00001 0.00000 -0.00004 -0.00004 -2.16302 D24 -0.09492 0.00001 0.00000 0.00030 0.00030 -0.09462 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 3.13351 0.00000 0.00000 -0.00002 -0.00002 3.13349 D28 -0.00300 0.00000 0.00000 -0.00002 -0.00002 -0.00302 D29 0.00013 0.00000 0.00000 -0.00012 -0.00012 0.00001 D30 -3.13658 0.00000 0.00000 -0.00011 -0.00011 -3.13669 D31 3.13683 0.00000 0.00000 -0.00012 -0.00012 3.13670 D32 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00001 D33 0.02603 0.00000 0.00000 -0.00003 -0.00003 0.02600 D34 -3.13352 0.00000 0.00000 0.00003 0.00003 -3.13349 D35 -3.12064 0.00000 0.00000 -0.00004 -0.00004 -3.12068 D36 0.00300 0.00000 0.00000 0.00002 0.00002 0.00302 D37 0.87984 -0.00001 0.00000 -0.00009 -0.00009 0.87976 D38 -1.02222 0.00000 0.00000 0.00047 0.00047 -1.02175 D39 2.68161 0.00000 0.00000 -0.00004 -0.00004 2.68157 D40 3.06224 0.00000 0.00000 0.00011 0.00011 3.06235 D41 1.16018 0.00000 0.00000 0.00067 0.00067 1.16084 D42 -1.41917 0.00000 0.00000 0.00015 0.00015 -1.41902 D43 -0.87978 0.00000 0.00000 0.00004 0.00004 -0.87974 D44 -1.34686 0.00000 0.00000 0.00004 0.00004 -1.34682 D45 1.02117 0.00001 0.00000 0.00052 0.00052 1.02169 D46 -2.68148 0.00000 0.00000 -0.00003 -0.00003 -2.68151 D47 1.28905 0.00000 0.00000 0.00004 0.00004 1.28908 D48 0.82197 0.00000 0.00000 0.00004 0.00004 0.82201 D49 -3.09319 0.00001 0.00000 0.00052 0.00052 -3.09267 D50 -0.51265 0.00000 0.00000 -0.00003 -0.00003 -0.51268 D51 -3.06238 0.00000 0.00000 0.00004 0.00004 -3.06235 D52 2.75372 0.00000 0.00000 0.00004 0.00004 2.75376 D53 -1.16143 0.00000 0.00000 0.00052 0.00052 -1.16091 D54 1.41910 0.00000 0.00000 -0.00003 -0.00003 1.41907 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002199 0.001800 NO RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-1.759309D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647855 -0.700369 -0.676241 2 6 0 0.665846 0.757941 -0.611809 3 6 0 1.819915 1.400899 0.003392 4 6 0 2.862630 0.676799 0.476901 5 6 0 2.844774 -0.769665 0.413010 6 6 0 1.785056 -1.423293 -0.121364 7 6 0 -0.501782 -1.353628 -1.050758 8 6 0 -0.466957 1.469785 -0.925966 9 1 0 1.815615 2.489727 0.051326 10 1 0 3.735667 1.154816 0.920060 11 1 0 3.705284 -1.306252 0.811358 12 1 0 1.753881 -2.511670 -0.169598 13 1 0 -1.190288 -0.990422 -1.807863 14 1 0 -1.163429 1.191804 -1.711335 15 16 0 -1.809526 0.014101 0.372625 16 8 0 -1.420240 -0.051271 1.740750 17 8 0 -3.124553 0.054524 -0.176677 18 1 0 -0.570348 2.512198 -0.647130 19 1 0 -0.631129 -2.413704 -0.864823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459844 0.000000 3 C 2.500190 1.457306 0.000000 4 C 2.851588 2.453107 1.354912 0.000000 5 C 2.453105 2.851589 2.435050 1.447984 0.000000 6 C 1.457304 2.500190 2.827161 2.435051 1.354912 7 C 1.374291 2.452500 3.753522 4.216117 3.699063 8 C 2.452496 1.374285 2.469460 3.699055 4.216106 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 2.181924 3.474152 3.916948 3.437095 2.136367 13 H 2.177951 2.816479 4.249751 4.942258 4.611153 14 H 2.816467 2.177944 3.447369 4.611156 4.942255 15 S 2.765739 2.765841 3.902869 4.720072 4.720003 16 O 3.246566 3.246709 3.952951 4.524420 4.524304 17 O 3.879496 3.879595 5.127662 6.054812 6.054740 18 H 3.435906 2.146355 2.715055 4.051848 4.853615 19 H 2.146365 3.435913 4.616558 4.853636 4.051867 6 7 8 9 10 6 C 0.000000 7 C 2.469465 0.000000 8 C 3.753511 2.826384 0.000000 9 H 3.916948 4.621287 2.684309 0.000000 10 H 3.396482 5.303998 4.600985 2.494651 0.000000 11 H 2.137976 4.600992 5.303986 4.307894 2.463655 12 H 1.089891 2.684310 4.621277 5.006655 4.307894 13 H 3.447366 1.085894 2.711747 4.960189 6.025665 14 H 4.249741 2.711708 1.085888 3.696794 5.561182 15 S 3.902710 2.367889 2.368089 4.401546 5.687713 16 O 3.952700 3.214377 3.214613 4.447649 5.358316 17 O 5.127500 3.102553 3.102775 5.512482 7.033924 18 H 4.616541 3.887445 1.084004 2.486195 4.779156 19 H 2.715068 1.084004 3.887439 5.556035 5.915154 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.561177 3.696787 0.000000 14 H 6.025664 4.960178 2.184525 0.000000 15 S 5.687613 4.401295 2.479325 2.479378 0.000000 16 O 5.358147 4.447251 3.677980 3.678054 1.423933 17 O 7.033818 5.512215 2.737528 2.737624 1.425714 18 H 5.915131 5.556017 3.741654 1.796586 2.969167 19 H 4.779174 2.486203 1.796584 3.741606 2.968861 16 17 18 19 16 O 0.000000 17 O 2.567567 0.000000 18 H 3.604950 3.575675 0.000000 19 H 3.604553 3.575313 4.931085 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 0.655990 -0.729787 -0.645386 2 6 0 0.656088 0.730056 -0.645184 3 6 0 1.801732 1.413556 -0.058609 4 6 0 2.852865 0.723826 0.446542 5 6 0 2.852757 -0.724158 0.446359 6 6 0 1.801526 -1.413605 -0.058975 7 6 0 -0.485281 -1.412934 -0.991055 8 6 0 -0.485099 1.413450 -0.990618 9 1 0 1.784073 2.503304 -0.058635 10 1 0 3.719647 1.231544 0.868436 11 1 0 3.719462 -1.232111 0.868130 12 1 0 1.783707 -2.503350 -0.059277 13 1 0 -1.177598 -1.091858 -1.763566 14 1 0 -1.177515 1.092667 -1.763153 15 16 0 -1.810752 -0.000036 0.370466 16 8 0 -1.421744 -0.000373 1.740231 17 8 0 -3.125753 0.000059 -0.180382 18 1 0 -0.601450 2.465776 -0.757946 19 1 0 -0.601789 -2.465309 -0.758681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052960 0.7011320 0.6546475 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 337.7127179059 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000372 0.000060 -0.000039 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173850392E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 0.000001534 -0.000001438 -0.000002505 2 6 -0.000002664 -0.000000302 0.000001785 3 6 0.000000411 0.000000096 0.000000069 4 6 -0.000000181 0.000000154 -0.000000081 5 6 -0.000000138 -0.000000219 -0.000000071 6 6 -0.000000035 0.000000223 -0.000000269 7 6 -0.000000533 0.000000205 0.000000838 8 6 0.000001700 -0.000000729 -0.000001513 9 1 -0.000000022 0.000000039 0.000000025 10 1 0.000000041 0.000000029 0.000000002 11 1 0.000000005 -0.000000023 -0.000000002 12 1 -0.000000031 -0.000000048 0.000000056 13 1 0.000001227 -0.000000298 0.000000106 14 1 -0.000000987 0.000000199 0.000001352 15 16 -0.000000609 0.000002681 -0.000000785 16 8 0.000000083 0.000000357 0.000002073 17 8 -0.000000944 0.000000615 -0.000000508 18 1 -0.000000464 -0.000000453 0.000000332 19 1 0.000001608 -0.000001090 -0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002681 RMS 0.000000955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002931 RMS 0.000000583 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 --- -0.04416 0.00536 0.00646 0.00710 0.00845 Eigenvalues --- 0.00886 0.01089 0.01574 0.01645 0.01803 Eigenvalues --- 0.01930 0.02060 0.02246 0.02324 0.02508 Eigenvalues --- 0.02842 0.02955 0.03032 0.03689 0.04053 Eigenvalues --- 0.04263 0.04827 0.05264 0.07821 0.10311 Eigenvalues --- 0.10928 0.11032 0.11050 0.11242 0.12335 Eigenvalues --- 0.14800 0.14940 0.15971 0.22543 0.25634 Eigenvalues --- 0.26006 0.26199 0.26940 0.27249 0.27652 Eigenvalues --- 0.27991 0.31148 0.35516 0.39128 0.42907 Eigenvalues --- 0.49711 0.52238 0.56066 0.60049 0.63620 Eigenvalues --- 0.70373 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D12 D19 1 0.56024 0.53690 -0.29771 -0.25815 0.22978 D22 R19 A30 A27 R3 1 0.18044 0.12324 -0.11554 -0.10693 -0.10522 RFO step: Lambda0=3.768125048D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007413 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 -0.00001 -0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R14 4.47466 0.00000 0.00000 0.00019 0.00019 4.47485 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47504 0.00000 0.00000 -0.00022 -0.00022 4.47482 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68524 0.00000 0.00000 0.00002 0.00002 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 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09114 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11852 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09114 0.00000 0.00000 0.00000 0.00000 2.09115 A6 2.11852 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 2.16689 0.00000 0.00000 0.00001 0.00001 2.16690 A20 1.59442 0.00000 0.00000 -0.00002 -0.00002 1.59440 A21 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A22 1.95091 0.00000 0.00000 0.00000 0.00000 1.95091 A23 1.97780 0.00000 0.00000 0.00009 0.00009 1.97789 A24 2.16689 0.00000 0.00000 0.00000 0.00000 2.16690 A25 1.59436 0.00000 0.00000 0.00004 0.00004 1.59440 A26 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A27 1.44609 0.00000 0.00000 0.00006 0.00006 1.44615 A28 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A29 1.97795 0.00000 0.00000 -0.00006 -0.00006 1.97788 A30 1.27899 0.00000 0.00000 0.00001 0.00001 1.27900 A31 1.98237 0.00000 0.00000 0.00005 0.00005 1.98242 A32 1.86940 0.00000 0.00000 0.00001 0.00001 1.86940 A33 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A34 1.98243 0.00000 0.00000 -0.00002 -0.00002 1.98241 A35 1.86944 0.00000 0.00000 -0.00003 -0.00003 1.86940 A36 2.43122 0.00000 0.00000 0.00004 0.00004 2.43126 A37 1.47366 0.00000 0.00000 0.00000 0.00000 1.47366 A38 2.24420 0.00000 0.00000 -0.00001 -0.00001 2.24419 D1 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D2 -2.96241 0.00000 0.00000 -0.00004 -0.00004 -2.96245 D3 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -0.02536 0.00000 0.00000 0.00002 0.00002 -0.02534 D6 3.13339 0.00000 0.00000 0.00002 0.00002 3.13341 D7 -2.98485 0.00000 0.00000 0.00002 0.00002 -2.98483 D8 0.17390 0.00000 0.00000 0.00002 0.00002 0.17392 D9 0.64291 0.00000 0.00000 -0.00002 -0.00002 0.64290 D10 -0.79331 0.00000 0.00000 0.00009 0.00009 -0.79322 D11 -2.86156 0.00000 0.00000 -0.00001 -0.00001 -2.86157 D12 -2.68407 0.00000 0.00000 -0.00002 -0.00002 -2.68408 D13 2.16290 0.00000 0.00000 0.00009 0.00009 2.16298 D14 0.09464 0.00000 0.00000 -0.00001 -0.00001 0.09463 D15 0.02533 0.00000 0.00000 0.00002 0.00002 0.02535 D16 -3.13342 0.00000 0.00000 0.00002 0.00002 -3.13340 D17 2.98480 0.00000 0.00000 0.00004 0.00004 2.98484 D18 -0.17395 0.00000 0.00000 0.00004 0.00004 -0.17391 D19 -0.64286 0.00000 0.00000 -0.00004 -0.00004 -0.64290 D20 0.79317 0.00000 0.00000 0.00006 0.00006 0.79323 D21 2.86157 0.00000 0.00000 0.00001 0.00001 2.86157 D22 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D23 -2.16302 0.00000 0.00000 0.00004 0.00004 -2.16297 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 3.13349 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 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -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 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13349 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 0.87976 0.00000 0.00000 -0.00002 -0.00002 0.87973 D38 -1.02175 0.00000 0.00000 0.00000 0.00000 -1.02175 D39 2.68157 0.00000 0.00000 -0.00006 -0.00006 2.68151 D40 3.06235 0.00000 0.00000 -0.00001 -0.00001 3.06233 D41 1.16084 0.00000 0.00000 0.00001 0.00001 1.16085 D42 -1.41902 0.00000 0.00000 -0.00005 -0.00005 -1.41907 D43 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D44 -1.34682 0.00000 0.00000 0.00002 0.00002 -1.34680 D45 1.02169 0.00000 0.00000 0.00007 0.00007 1.02176 D46 -2.68151 0.00000 0.00000 0.00000 0.00000 -2.68151 D47 1.28908 0.00000 0.00000 0.00000 0.00000 1.28908 D48 0.82201 0.00000 0.00000 0.00001 0.00001 0.82202 D49 -3.09267 0.00000 0.00000 0.00006 0.00006 -3.09260 D50 -0.51268 0.00000 0.00000 -0.00001 -0.00001 -0.51270 D51 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D52 2.75376 0.00000 0.00000 0.00002 0.00002 2.75379 D53 -1.16091 0.00000 0.00000 0.00008 0.00008 -1.16083 D54 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000415 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-7.971348D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3679 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4793 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9776 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8137 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3821 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8137 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.382 -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) 121.4377 -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) 121.4121 -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) 124.1534 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3535 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1931 -DE/DX = 0.0 ! ! A22 A(13,7,19) 111.7791 -DE/DX = 0.0 ! ! A23 A(15,7,19) 113.3195 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1539 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3502 -DE/DX = 0.0 ! ! A26 A(2,8,18) 121.1928 -DE/DX = 0.0 ! ! A27 A(14,8,15) 82.855 -DE/DX = 0.0 ! ! A28 A(14,8,18) 111.7797 -DE/DX = 0.0 ! ! A29 A(15,8,18) 113.3279 -DE/DX = 0.0 ! ! A30 A(7,15,8) 73.2807 -DE/DX = 0.0 ! ! A31 A(7,15,16) 113.5816 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.1085 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9869 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5847 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1108 -DE/DX = 0.0 ! ! A36 A(13,15,16) 139.2985 -DE/DX = 0.0 ! ! A37 A(13,15,17) 84.4344 -DE/DX = 0.0 ! ! A38 A(16,15,17) 128.5829 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0013 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7335 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.737 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0022 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4529 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5302 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0192 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9638 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8363 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4532 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9556 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7857 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9248 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4224 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.451 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5319 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0164 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9665 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8334 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4454 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9556 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7896 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9317 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4214 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4896 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.802 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5356 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1729 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0004 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.719 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7198 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0004 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4897 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5356 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1729 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4063 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -58.5419 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 153.6428 -DE/DX = 0.0 ! ! D40 D(19,7,15,8) 175.4596 -DE/DX = 0.0 ! ! D41 D(19,7,15,16) 66.5114 -DE/DX = 0.0 ! ! D42 D(19,7,15,17) -81.3038 -DE/DX = 0.0 ! ! D43 D(2,8,15,7) -50.4056 -DE/DX = 0.0 ! ! D44 D(2,8,15,13) -77.167 -DE/DX = 0.0 ! ! D45 D(2,8,15,16) 58.5386 -DE/DX = 0.0 ! ! D46 D(2,8,15,17) -153.6391 -DE/DX = 0.0 ! ! D47 D(14,8,15,7) 73.8589 -DE/DX = 0.0 ! ! D48 D(14,8,15,13) 47.0976 -DE/DX = 0.0 ! ! D49 D(14,8,15,16) -177.1969 -DE/DX = 0.0 ! ! D50 D(14,8,15,17) -29.3746 -DE/DX = 0.0 ! ! D51 D(18,8,15,7) -175.4595 -DE/DX = 0.0 ! ! D52 D(18,8,15,13) 157.7791 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -66.5153 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) 81.3069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647855 -0.700369 -0.676241 2 6 0 0.665846 0.757941 -0.611809 3 6 0 1.819915 1.400899 0.003392 4 6 0 2.862630 0.676799 0.476901 5 6 0 2.844774 -0.769665 0.413010 6 6 0 1.785056 -1.423293 -0.121364 7 6 0 -0.501782 -1.353628 -1.050758 8 6 0 -0.466957 1.469785 -0.925966 9 1 0 1.815615 2.489727 0.051326 10 1 0 3.735667 1.154816 0.920060 11 1 0 3.705284 -1.306252 0.811358 12 1 0 1.753881 -2.511670 -0.169598 13 1 0 -1.190288 -0.990422 -1.807863 14 1 0 -1.163429 1.191804 -1.711335 15 16 0 -1.809526 0.014101 0.372625 16 8 0 -1.420240 -0.051271 1.740750 17 8 0 -3.124553 0.054524 -0.176677 18 1 0 -0.570348 2.512198 -0.647130 19 1 0 -0.631129 -2.413704 -0.864823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459844 0.000000 3 C 2.500190 1.457306 0.000000 4 C 2.851588 2.453107 1.354912 0.000000 5 C 2.453105 2.851589 2.435050 1.447984 0.000000 6 C 1.457304 2.500190 2.827161 2.435051 1.354912 7 C 1.374291 2.452500 3.753522 4.216117 3.699063 8 C 2.452496 1.374285 2.469460 3.699055 4.216106 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 2.181924 3.474152 3.916948 3.437095 2.136367 13 H 2.177951 2.816479 4.249751 4.942258 4.611153 14 H 2.816467 2.177944 3.447369 4.611156 4.942255 15 S 2.765739 2.765841 3.902869 4.720072 4.720003 16 O 3.246566 3.246709 3.952951 4.524420 4.524304 17 O 3.879496 3.879595 5.127662 6.054812 6.054740 18 H 3.435906 2.146355 2.715055 4.051848 4.853615 19 H 2.146365 3.435913 4.616558 4.853636 4.051867 6 7 8 9 10 6 C 0.000000 7 C 2.469465 0.000000 8 C 3.753511 2.826384 0.000000 9 H 3.916948 4.621287 2.684309 0.000000 10 H 3.396482 5.303998 4.600985 2.494651 0.000000 11 H 2.137976 4.600992 5.303986 4.307894 2.463655 12 H 1.089891 2.684310 4.621277 5.006655 4.307894 13 H 3.447366 1.085894 2.711747 4.960189 6.025665 14 H 4.249741 2.711708 1.085888 3.696794 5.561182 15 S 3.902710 2.367889 2.368089 4.401546 5.687713 16 O 3.952700 3.214377 3.214613 4.447649 5.358316 17 O 5.127500 3.102553 3.102775 5.512482 7.033924 18 H 4.616541 3.887445 1.084004 2.486195 4.779156 19 H 2.715068 1.084004 3.887439 5.556035 5.915154 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.561177 3.696787 0.000000 14 H 6.025664 4.960178 2.184525 0.000000 15 S 5.687613 4.401295 2.479325 2.479378 0.000000 16 O 5.358147 4.447251 3.677980 3.678054 1.423933 17 O 7.033818 5.512215 2.737528 2.737624 1.425714 18 H 5.915131 5.556017 3.741654 1.796586 2.969167 19 H 4.779174 2.486203 1.796584 3.741606 2.968861 16 17 18 19 16 O 0.000000 17 O 2.567567 0.000000 18 H 3.604950 3.575675 0.000000 19 H 3.604553 3.575313 4.931085 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 0.655990 -0.729787 -0.645386 2 6 0 0.656088 0.730056 -0.645184 3 6 0 1.801732 1.413556 -0.058609 4 6 0 2.852865 0.723826 0.446542 5 6 0 2.852757 -0.724158 0.446359 6 6 0 1.801526 -1.413605 -0.058975 7 6 0 -0.485281 -1.412934 -0.991055 8 6 0 -0.485099 1.413450 -0.990618 9 1 0 1.784073 2.503304 -0.058635 10 1 0 3.719647 1.231544 0.868436 11 1 0 3.719462 -1.232111 0.868130 12 1 0 1.783707 -2.503350 -0.059277 13 1 0 -1.177598 -1.091858 -1.763566 14 1 0 -1.177515 1.092667 -1.763153 15 16 0 -1.810752 -0.000036 0.370466 16 8 0 -1.421744 -0.000373 1.740231 17 8 0 -3.125753 0.000059 -0.180382 18 1 0 -0.601450 2.465776 -0.757946 19 1 0 -0.601789 -2.465309 -0.758681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052960 0.7011320 0.6546475 ********************************************************************** 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 -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 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 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948800 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172167 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125515 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172170 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 4.412650 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412625 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 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 0.824294 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824301 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659574 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643915 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672880 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834117 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 0.834113 Mulliken charges: 1 1 C 0.051209 2 C 0.051200 3 C -0.172167 4 C -0.125515 5 C -0.125510 6 C -0.172170 7 C -0.412650 8 C -0.412625 9 H 0.155485 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175706 14 H 0.175699 15 S 1.340426 16 O -0.643915 17 O -0.672880 18 H 0.165883 19 H 0.165887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051200 3 C -0.016682 4 C 0.024712 5 C 0.024717 6 C -0.016684 7 C -0.071058 8 C -0.071044 15 S 1.340426 16 O -0.643915 17 O -0.672880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2221 Y= 0.0006 Z= -1.9530 Tot= 3.7678 N-N= 3.377127179059D+02 E-N=-6.035243211836D+02 KE=-3.434127555208D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|AP3714|22-Nov-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.6478549772,-0.7003685548,-0. 6762412159|C,0.6658462207,0.7579414675,-0.6118093306|C,1.8199152812,1. 4008987062,0.0033915064|C,2.8626296304,0.6767987175,0.4769013738|C,2.8 447739253,-0.7696645177,0.4130098921|C,1.7850558834,-1.4232930797,-0.1 2136367|C,-0.5017824416,-1.3536280815,-1.0507579162|C,-0.4669567399,1. 4697851534,-0.925965538|H,1.8156150496,2.489726787,0.0513264949|H,3.73 56666085,1.1548161059,0.9200603608|H,3.7052836064,-1.306251814,0.81135 82402|H,1.7538807505,-2.5116701408,-0.1695979816|H,-1.1902882756,-0.99 04224383,-1.807862726|H,-1.1634287602,1.1918035013,-1.7113353856|S,-1. 8095262603,0.0141011342,0.3726251582|O,-1.420240072,-0.0512710858,1.74 07504372|O,-3.1245527564,0.054524361,-0.1766771227|H,-0.5703478954,2.5 121980489,-0.6471298272|H,-0.6311287318,-2.4137042702,-0.8648227496||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=5.528e-009|RMSF=9. 548e-007|Dipole=1.2673938,0.0185382,-0.768587|PG=C01 [X(C8H8O2S1)]||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 16:36:29 2016. 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6478549772,-0.7003685548,-0.6762412159 C,0,0.6658462207,0.7579414675,-0.6118093306 C,0,1.8199152812,1.4008987062,0.0033915064 C,0,2.8626296304,0.6767987175,0.4769013738 C,0,2.8447739253,-0.7696645177,0.4130098921 C,0,1.7850558834,-1.4232930797,-0.12136367 C,0,-0.5017824416,-1.3536280815,-1.0507579162 C,0,-0.4669567399,1.4697851534,-0.925965538 H,0,1.8156150496,2.489726787,0.0513264949 H,0,3.7356666085,1.1548161059,0.9200603608 H,0,3.7052836064,-1.306251814,0.8113582402 H,0,1.7538807505,-2.5116701408,-0.1695979816 H,0,-1.1902882756,-0.9904224383,-1.807862726 H,0,-1.1634287602,1.1918035013,-1.7113353856 S,0,-1.8095262603,0.0141011342,0.3726251582 O,0,-1.420240072,-0.0512710858,1.7407504372 O,0,-3.1245527564,0.054524361,-0.1766771227 H,0,-0.5703478954,2.5121980489,-0.6471298272 H,0,-0.6311287318,-2.4137042702,-0.8648227496 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3679 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3681 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4793 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9776 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8137 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3821 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8137 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.382 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) 121.4377 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) 121.4121 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) 124.1534 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3535 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1931 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 111.7791 calculate D2E/DX2 analytically ! ! A23 A(15,7,19) 113.3195 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1539 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3502 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 121.1928 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 82.855 calculate D2E/DX2 analytically ! ! A28 A(14,8,18) 111.7797 calculate D2E/DX2 analytically ! ! A29 A(15,8,18) 113.3279 calculate D2E/DX2 analytically ! ! A30 A(7,15,8) 73.2807 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 113.5816 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.1085 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9869 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.5847 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 107.1108 calculate D2E/DX2 analytically ! ! A36 A(13,15,16) 139.2985 calculate D2E/DX2 analytically ! ! A37 A(13,15,17) 84.4344 calculate D2E/DX2 analytically ! ! A38 A(16,15,17) 128.5829 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0013 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7335 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.737 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0022 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4529 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5302 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0192 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9638 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8363 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4532 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9556 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7857 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9248 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.4224 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.451 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5319 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0164 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9665 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8334 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4454 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.9556 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7896 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9317 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.4214 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4896 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.802 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5356 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1729 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0004 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.719 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7198 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0004 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4897 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5356 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8018 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1729 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4063 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -58.5419 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 153.6428 calculate D2E/DX2 analytically ! ! D40 D(19,7,15,8) 175.4596 calculate D2E/DX2 analytically ! ! D41 D(19,7,15,16) 66.5114 calculate D2E/DX2 analytically ! ! D42 D(19,7,15,17) -81.3038 calculate D2E/DX2 analytically ! ! D43 D(2,8,15,7) -50.4056 calculate D2E/DX2 analytically ! ! D44 D(2,8,15,13) -77.167 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,16) 58.5386 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,17) -153.6391 calculate D2E/DX2 analytically ! ! D47 D(14,8,15,7) 73.8589 calculate D2E/DX2 analytically ! ! D48 D(14,8,15,13) 47.0976 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,16) -177.1969 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,17) -29.3746 calculate D2E/DX2 analytically ! ! D51 D(18,8,15,7) -175.4595 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,13) 157.7791 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) -66.5153 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 81.3069 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 0.647855 -0.700369 -0.676241 2 6 0 0.665846 0.757941 -0.611809 3 6 0 1.819915 1.400899 0.003392 4 6 0 2.862630 0.676799 0.476901 5 6 0 2.844774 -0.769665 0.413010 6 6 0 1.785056 -1.423293 -0.121364 7 6 0 -0.501782 -1.353628 -1.050758 8 6 0 -0.466957 1.469785 -0.925966 9 1 0 1.815615 2.489727 0.051326 10 1 0 3.735667 1.154816 0.920060 11 1 0 3.705284 -1.306252 0.811358 12 1 0 1.753881 -2.511670 -0.169598 13 1 0 -1.190288 -0.990422 -1.807863 14 1 0 -1.163429 1.191804 -1.711335 15 16 0 -1.809526 0.014101 0.372625 16 8 0 -1.420240 -0.051271 1.740750 17 8 0 -3.124553 0.054524 -0.176677 18 1 0 -0.570348 2.512198 -0.647130 19 1 0 -0.631129 -2.413704 -0.864823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459844 0.000000 3 C 2.500190 1.457306 0.000000 4 C 2.851588 2.453107 1.354912 0.000000 5 C 2.453105 2.851589 2.435050 1.447984 0.000000 6 C 1.457304 2.500190 2.827161 2.435051 1.354912 7 C 1.374291 2.452500 3.753522 4.216117 3.699063 8 C 2.452496 1.374285 2.469460 3.699055 4.216106 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 2.181924 3.474152 3.916948 3.437095 2.136367 13 H 2.177951 2.816479 4.249751 4.942258 4.611153 14 H 2.816467 2.177944 3.447369 4.611156 4.942255 15 S 2.765739 2.765841 3.902869 4.720072 4.720003 16 O 3.246566 3.246709 3.952951 4.524420 4.524304 17 O 3.879496 3.879595 5.127662 6.054812 6.054740 18 H 3.435906 2.146355 2.715055 4.051848 4.853615 19 H 2.146365 3.435913 4.616558 4.853636 4.051867 6 7 8 9 10 6 C 0.000000 7 C 2.469465 0.000000 8 C 3.753511 2.826384 0.000000 9 H 3.916948 4.621287 2.684309 0.000000 10 H 3.396482 5.303998 4.600985 2.494651 0.000000 11 H 2.137976 4.600992 5.303986 4.307894 2.463655 12 H 1.089891 2.684310 4.621277 5.006655 4.307894 13 H 3.447366 1.085894 2.711747 4.960189 6.025665 14 H 4.249741 2.711708 1.085888 3.696794 5.561182 15 S 3.902710 2.367889 2.368089 4.401546 5.687713 16 O 3.952700 3.214377 3.214613 4.447649 5.358316 17 O 5.127500 3.102553 3.102775 5.512482 7.033924 18 H 4.616541 3.887445 1.084004 2.486195 4.779156 19 H 2.715068 1.084004 3.887439 5.556035 5.915154 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.561177 3.696787 0.000000 14 H 6.025664 4.960178 2.184525 0.000000 15 S 5.687613 4.401295 2.479325 2.479378 0.000000 16 O 5.358147 4.447251 3.677980 3.678054 1.423933 17 O 7.033818 5.512215 2.737528 2.737624 1.425714 18 H 5.915131 5.556017 3.741654 1.796586 2.969167 19 H 4.779174 2.486203 1.796584 3.741606 2.968861 16 17 18 19 16 O 0.000000 17 O 2.567567 0.000000 18 H 3.604950 3.575675 0.000000 19 H 3.604553 3.575313 4.931085 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 0.655990 -0.729787 -0.645386 2 6 0 0.656088 0.730056 -0.645184 3 6 0 1.801732 1.413556 -0.058609 4 6 0 2.852865 0.723826 0.446542 5 6 0 2.852757 -0.724158 0.446359 6 6 0 1.801526 -1.413605 -0.058975 7 6 0 -0.485281 -1.412934 -0.991055 8 6 0 -0.485099 1.413450 -0.990618 9 1 0 1.784073 2.503304 -0.058635 10 1 0 3.719647 1.231544 0.868436 11 1 0 3.719462 -1.232111 0.868130 12 1 0 1.783707 -2.503350 -0.059277 13 1 0 -1.177598 -1.091858 -1.763566 14 1 0 -1.177515 1.092667 -1.763153 15 16 0 -1.810752 -0.000036 0.370466 16 8 0 -1.421744 -0.000373 1.740231 17 8 0 -3.125753 0.000059 -0.180382 18 1 0 -0.601450 2.465776 -0.757946 19 1 0 -0.601789 -2.465309 -0.758681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052960 0.7011320 0.6546475 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 337.7127179059 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173850579E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.74D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.00D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.77D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.36D-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=2.73D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.10D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.12D-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 -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 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 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948800 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172167 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125515 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172170 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 4.412650 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412625 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 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 0.824294 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824301 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659574 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643915 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672880 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834117 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 0.834113 Mulliken charges: 1 1 C 0.051209 2 C 0.051200 3 C -0.172167 4 C -0.125515 5 C -0.125510 6 C -0.172170 7 C -0.412650 8 C -0.412625 9 H 0.155485 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175706 14 H 0.175699 15 S 1.340426 16 O -0.643915 17 O -0.672880 18 H 0.165883 19 H 0.165887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051200 3 C -0.016682 4 C 0.024712 5 C 0.024717 6 C -0.016683 7 C -0.071058 8 C -0.071044 15 S 1.340426 16 O -0.643915 17 O -0.672880 APT charges: 1 1 C -0.082015 2 C -0.082002 3 C -0.166452 4 C -0.161569 5 C -0.161571 6 C -0.166460 7 C -0.264677 8 C -0.264617 9 H 0.179006 10 H 0.190463 11 H 0.190464 12 H 0.179002 13 H 0.123264 14 H 0.123246 15 S 1.671564 16 O -0.792391 17 O -0.955872 18 H 0.220274 19 H 0.220280 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082015 2 C -0.082002 3 C 0.012554 4 C 0.028894 5 C 0.028893 6 C 0.012543 7 C 0.078866 8 C 0.078904 15 S 1.671564 16 O -0.792391 17 O -0.955872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2221 Y= 0.0006 Z= -1.9530 Tot= 3.7678 N-N= 3.377127179059D+02 E-N=-6.035243211635D+02 KE=-3.434127555487D+01 Exact polarizability: 160.785 0.001 107.372 19.754 -0.001 61.762 Approx polarizability: 131.071 -0.005 83.335 27.278 -0.001 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.7053 -1.5540 -1.4723 -0.0181 0.0908 0.8169 Low frequencies --- 2.0526 73.6343 77.7405 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2108526 77.6683604 29.4641858 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 -- -486.7053 73.6343 77.7405 Red. masses -- 5.9714 7.6309 6.2060 Frc consts -- 0.8334 0.0244 0.0221 IR Inten -- 10.2149 3.4690 1.5958 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 -0.06 -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 0.00 -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 -0.08 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.04 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 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 19 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 4 5 6 A A A Frequencies -- 97.9747 149.9348 165.3715 Red. masses -- 6.5276 10.1521 4.0962 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4869 4.9920 16.4927 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 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 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6312 241.4421 287.6744 Red. masses -- 5.2895 13.2193 3.8464 Frc consts -- 0.1615 0.4540 0.1875 IR Inten -- 5.2493 83.8364 24.9324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.20 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 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 10 11 12 A A A Frequencies -- 366.2216 410.2172 442.5118 Red. masses -- 3.6329 2.5421 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4873 0.5061 0.9945 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.14 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 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 13 14 15 A A A Frequencies -- 449.2753 486.3395 558.3646 Red. masses -- 2.9832 4.8321 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1054 0.3613 1.1515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 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 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 16 17 18 A A A Frequencies -- 708.2481 729.4341 741.3224 Red. masses -- 3.1354 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0286 3.3450 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 0.02 0.01 -0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 0.02 -0.01 -0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 -0.02 0.02 0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 -0.02 -0.02 0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 -0.09 0.00 0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 -0.09 0.00 0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 -0.09 0.00 0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 -0.09 0.00 0.22 -0.02 0.00 0.06 13 1 0.16 0.06 -0.12 -0.27 0.15 0.31 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 -0.27 -0.15 0.32 0.28 0.17 -0.34 15 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 -0.02 -0.06 -0.17 0.19 -0.10 -0.38 0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0149 820.6282 859.5261 Red. masses -- 1.2593 5.6165 2.7379 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9822 2.3839 6.3426 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 -0.01 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 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 22 23 24 A A A Frequencies -- 894.3093 944.5309 955.8847 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1306 5.6585 7.1877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 0.04 -0.02 -0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 -0.04 -0.02 0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 0.04 0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 0.02 -0.02 -0.03 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 -0.02 -0.02 0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 -0.04 0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 0.04 -0.07 0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 -0.04 -0.07 -0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 0.05 0.08 0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 -0.03 -0.14 0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 0.03 -0.14 -0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 -0.05 0.08 -0.11 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 0.30 0.39 -0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 -0.30 0.39 0.01 15 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 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 -0.33 -0.06 -0.21 25 26 27 A A A Frequencies -- 956.6646 976.2031 985.6467 Red. masses -- 1.6689 2.9038 1.6946 Frc consts -- 0.8999 1.6304 0.9700 IR Inten -- 21.3415 194.9030 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 -0.05 0.05 -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 0.04 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 14 1 0.03 0.22 -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 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1345 1049.1245 1103.5141 Red. masses -- 1.7313 1.1966 1.8017 Frc consts -- 1.0720 0.7760 1.2927 IR Inten -- 38.3724 2.1914 3.3074 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 0.00 0.00 0.00 0.08 0.15 0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 6 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 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 0.36 -0.29 -0.11 0.31 -0.04 0.01 -0.03 19 1 -0.25 0.14 0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0149 1193.3600 1223.1944 Red. masses -- 1.3488 1.0583 17.7484 Frc consts -- 1.0786 0.8880 15.6459 IR Inten -- 11.2422 1.5612 220.8438 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 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 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 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8134 1304.7028 1314.1181 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4130 56.0354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 0.15 -0.39 0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.01 0.00 0.43 -0.01 0.28 0.38 -0.01 0.26 19 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 0.38 0.01 0.26 37 38 39 A A A Frequencies -- 1354.7707 1381.9423 1449.3213 Red. masses -- 2.0054 1.9509 6.6479 Frc consts -- 2.1686 2.1952 8.2274 IR Inten -- 0.1100 1.9059 28.9079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 19 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 40 41 42 A A A Frequencies -- 1532.3922 1640.6113 1652.0005 Red. masses -- 7.0144 9.5787 9.8628 Frc consts -- 9.7046 15.1903 15.8589 IR Inten -- 73.3690 3.5669 2.3329 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 -0.09 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 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 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 43 44 45 A A A Frequencies -- 1729.2795 2698.7269 2702.1278 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4876 17.2357 90.0537 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 8 6 0.01 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.42 0.38 -0.14 0.41 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 -0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0357 2748.4198 2753.7109 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4741 53.1520 58.9350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 19 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0139 2761.6559 2770.5864 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.1122 249.3781 21.1309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 14 1 0.23 0.11 0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.56 -0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 19 1 -0.07 -0.56 0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.987422574.039142756.81369 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00004 Z -0.02126 -0.00004 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): 2.00530 0.70113 0.65465 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.7 (Joules/Mol) 82.55394 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.96 215.72 237.93 (Kelvin) 327.51 347.38 413.90 526.91 590.21 636.67 646.41 699.73 803.36 1019.01 1049.49 1066.60 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.94 1509.45 1587.71 1676.19 1716.98 1759.90 1825.54 1877.17 1890.72 1949.21 1988.30 2085.25 2204.77 2360.47 2376.86 2488.04 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 0.188550D-43 -43.724575 -100.679554 Total V=0 0.613491D+17 16.787808 38.655357 Vib (Bot) 0.243464D-57 -57.613565 -132.660135 Vib (Bot) 1 0.279949D+01 0.447080 1.029439 Vib (Bot) 2 0.265003D+01 0.423251 0.974571 Vib (Bot) 3 0.209551D+01 0.321290 0.739798 Vib (Bot) 4 0.135241D+01 0.131107 0.301886 Vib (Bot) 5 0.122044D+01 0.086518 0.199214 Vib (Bot) 6 0.866145D+00 -0.062409 -0.143703 Vib (Bot) 7 0.811589D+00 -0.090664 -0.208762 Vib (Bot) 8 0.665596D+00 -0.176789 -0.407072 Vib (Bot) 9 0.498406D+00 -0.302417 -0.696340 Vib (Bot) 10 0.431219D+00 -0.365302 -0.841139 Vib (Bot) 11 0.389877D+00 -0.409073 -0.941925 Vib (Bot) 12 0.381922D+00 -0.418025 -0.962539 Vib (Bot) 13 0.342014D+00 -0.465957 -1.072905 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277274 Vib (V=0) 0.792169D+03 2.898818 6.674775 Vib (V=0) 1 0.334379D+01 0.524240 1.207106 Vib (V=0) 2 0.319679D+01 0.504714 1.162146 Vib (V=0) 3 0.265434D+01 0.423956 0.976195 Vib (V=0) 4 0.194187D+01 0.288221 0.663654 Vib (V=0) 5 0.181889D+01 0.259807 0.598229 Vib (V=0) 6 0.150010D+01 0.176121 0.405534 Vib (V=0) 7 0.145325D+01 0.162339 0.373799 Vib (V=0) 8 0.133248D+01 0.124660 0.287040 Vib (V=0) 9 0.120598D+01 0.081340 0.187293 Vib (V=0) 10 0.116027D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054628 0.125784 Vib (V=0) 12 0.112918D+01 0.052762 0.121490 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 0.904640D+06 5.956476 13.715293 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001540 -0.000001432 -0.000002503 2 6 -0.000002656 -0.000000306 0.000001788 3 6 0.000000406 0.000000096 0.000000066 4 6 -0.000000179 0.000000150 -0.000000081 5 6 -0.000000136 -0.000000215 -0.000000069 6 6 -0.000000038 0.000000223 -0.000000270 7 6 -0.000000540 0.000000206 0.000000840 8 6 0.000001691 -0.000000731 -0.000001510 9 1 -0.000000022 0.000000039 0.000000025 10 1 0.000000041 0.000000029 0.000000002 11 1 0.000000005 -0.000000023 -0.000000002 12 1 -0.000000031 -0.000000048 0.000000056 13 1 0.000001227 -0.000000298 0.000000105 14 1 -0.000000986 0.000000200 0.000001352 15 16 -0.000000600 0.000002680 -0.000000789 16 8 0.000000081 0.000000358 0.000002071 17 8 -0.000000946 0.000000615 -0.000000507 18 1 -0.000000464 -0.000000453 0.000000332 19 1 0.000001608 -0.000001090 -0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002680 RMS 0.000000954 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002927 RMS 0.000000582 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 --- -0.04128 0.00508 0.00669 0.00720 0.00849 Eigenvalues --- 0.00884 0.01085 0.01551 0.01610 0.01758 Eigenvalues --- 0.01911 0.02047 0.02239 0.02321 0.02529 Eigenvalues --- 0.02845 0.02968 0.03034 0.03713 0.04034 Eigenvalues --- 0.04241 0.04808 0.05359 0.07798 0.10317 Eigenvalues --- 0.10928 0.11026 0.11050 0.11199 0.12309 Eigenvalues --- 0.14793 0.14928 0.15972 0.22670 0.25613 Eigenvalues --- 0.25998 0.26198 0.26964 0.27245 0.27644 Eigenvalues --- 0.27989 0.31080 0.35673 0.39081 0.42830 Eigenvalues --- 0.49754 0.52298 0.56388 0.60226 0.63731 Eigenvalues --- 0.70433 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D12 D19 1 0.55631 0.53497 -0.29717 -0.25693 0.23782 D22 R19 A30 A27 R3 1 0.18702 0.12517 -0.11384 -0.10952 -0.09875 Angle between quadratic step and forces= 50.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006835 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 -0.00001 -0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R14 4.47466 0.00000 0.00000 0.00018 0.00018 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47504 0.00000 0.00000 -0.00020 -0.00020 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68524 0.00000 0.00000 0.00002 0.00002 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 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09114 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11852 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09114 0.00000 0.00000 0.00000 0.00000 2.09115 A6 2.11852 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 2.16689 0.00000 0.00000 0.00001 0.00001 2.16689 A20 1.59442 0.00000 0.00000 -0.00002 -0.00002 1.59440 A21 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A22 1.95091 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97780 0.00000 0.00000 0.00009 0.00009 1.97789 A24 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A25 1.59436 0.00000 0.00000 0.00004 0.00004 1.59440 A26 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A27 1.44609 0.00000 0.00000 0.00005 0.00005 1.44614 A28 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A29 1.97795 0.00000 0.00000 -0.00006 -0.00006 1.97789 A30 1.27899 0.00000 0.00000 0.00001 0.00001 1.27900 A31 1.98237 0.00000 0.00000 0.00004 0.00004 1.98242 A32 1.86940 0.00000 0.00000 0.00001 0.00001 1.86940 A33 1.18659 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.98243 0.00000 0.00000 -0.00001 -0.00001 1.98242 A35 1.86944 0.00000 0.00000 -0.00003 -0.00003 1.86940 A36 2.43122 0.00000 0.00000 0.00003 0.00003 2.43125 A37 1.47366 0.00000 0.00000 0.00000 0.00000 1.47366 A38 2.24420 0.00000 0.00000 -0.00001 -0.00001 2.24419 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -2.96241 0.00000 0.00000 -0.00004 -0.00004 -2.96244 D3 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -0.02536 0.00000 0.00000 0.00001 0.00001 -0.02534 D6 3.13339 0.00000 0.00000 0.00001 0.00001 3.13341 D7 -2.98485 0.00000 0.00000 0.00002 0.00002 -2.98483 D8 0.17390 0.00000 0.00000 0.00002 0.00002 0.17392 D9 0.64291 0.00000 0.00000 -0.00001 -0.00001 0.64290 D10 -0.79331 0.00000 0.00000 0.00008 0.00008 -0.79322 D11 -2.86156 0.00000 0.00000 -0.00001 -0.00001 -2.86157 D12 -2.68407 0.00000 0.00000 -0.00002 -0.00002 -2.68408 D13 2.16290 0.00000 0.00000 0.00008 0.00008 2.16298 D14 0.09464 0.00000 0.00000 -0.00001 -0.00001 0.09463 D15 0.02533 0.00000 0.00000 0.00002 0.00002 0.02534 D16 -3.13342 0.00000 0.00000 0.00002 0.00002 -3.13341 D17 2.98480 0.00000 0.00000 0.00003 0.00003 2.98483 D18 -0.17395 0.00000 0.00000 0.00003 0.00003 -0.17392 D19 -0.64286 0.00000 0.00000 -0.00004 -0.00004 -0.64290 D20 0.79317 0.00000 0.00000 0.00005 0.00005 0.79322 D21 2.86157 0.00000 0.00000 0.00001 0.00001 2.86157 D22 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D23 -2.16302 0.00000 0.00000 0.00004 0.00004 -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 3.13349 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 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13670 D31 3.13670 0.00000 0.00000 -0.00001 -0.00001 3.13670 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13349 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 0.87976 0.00000 0.00000 -0.00002 -0.00002 0.87973 D38 -1.02175 0.00000 0.00000 -0.00001 -0.00001 -1.02176 D39 2.68157 0.00000 0.00000 -0.00006 -0.00006 2.68151 D40 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D41 1.16084 0.00000 0.00000 0.00000 0.00000 1.16084 D42 -1.41902 0.00000 0.00000 -0.00005 -0.00005 -1.41907 D43 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D44 -1.34682 0.00000 0.00000 0.00002 0.00002 -1.34680 D45 1.02169 0.00000 0.00000 0.00006 0.00006 1.02176 D46 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D47 1.28908 0.00000 0.00000 0.00000 0.00000 1.28909 D48 0.82201 0.00000 0.00000 0.00001 0.00001 0.82202 D49 -3.09267 0.00000 0.00000 0.00006 0.00006 -3.09261 D50 -0.51268 0.00000 0.00000 -0.00001 -0.00001 -0.51270 D51 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D52 2.75376 0.00000 0.00000 0.00002 0.00002 2.75379 D53 -1.16091 0.00000 0.00000 0.00007 0.00007 -1.16084 D54 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000369 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-7.465676D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3679 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4793 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9776 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8137 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3821 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8137 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.382 -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) 121.4377 -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) 121.4121 -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) 124.1534 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3535 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1931 -DE/DX = 0.0 ! ! A22 A(13,7,19) 111.7791 -DE/DX = 0.0 ! ! A23 A(15,7,19) 113.3195 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1539 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3502 -DE/DX = 0.0 ! ! A26 A(2,8,18) 121.1928 -DE/DX = 0.0 ! ! A27 A(14,8,15) 82.855 -DE/DX = 0.0 ! ! A28 A(14,8,18) 111.7797 -DE/DX = 0.0 ! ! A29 A(15,8,18) 113.3279 -DE/DX = 0.0 ! ! A30 A(7,15,8) 73.2807 -DE/DX = 0.0 ! ! A31 A(7,15,16) 113.5816 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.1085 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9869 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5847 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1108 -DE/DX = 0.0 ! ! A36 A(13,15,16) 139.2985 -DE/DX = 0.0 ! ! A37 A(13,15,17) 84.4344 -DE/DX = 0.0 ! ! A38 A(16,15,17) 128.5829 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0013 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7335 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.737 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0022 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4529 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5302 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0192 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9638 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8363 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4532 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9556 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7857 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9248 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4224 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.451 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5319 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0164 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9665 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8334 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4454 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9556 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7896 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9317 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4214 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4896 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.802 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5356 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1729 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0004 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.719 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7198 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0004 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4897 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5356 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1729 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4063 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -58.5419 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 153.6428 -DE/DX = 0.0 ! ! D40 D(19,7,15,8) 175.4596 -DE/DX = 0.0 ! ! D41 D(19,7,15,16) 66.5114 -DE/DX = 0.0 ! ! D42 D(19,7,15,17) -81.3038 -DE/DX = 0.0 ! ! D43 D(2,8,15,7) -50.4056 -DE/DX = 0.0 ! ! D44 D(2,8,15,13) -77.167 -DE/DX = 0.0 ! ! D45 D(2,8,15,16) 58.5386 -DE/DX = 0.0 ! ! D46 D(2,8,15,17) -153.6391 -DE/DX = 0.0 ! ! D47 D(14,8,15,7) 73.8589 -DE/DX = 0.0 ! ! D48 D(14,8,15,13) 47.0976 -DE/DX = 0.0 ! ! D49 D(14,8,15,16) -177.1969 -DE/DX = 0.0 ! ! D50 D(14,8,15,17) -29.3746 -DE/DX = 0.0 ! ! D51 D(18,8,15,7) -175.4595 -DE/DX = 0.0 ! ! D52 D(18,8,15,13) 157.7791 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -66.5153 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 16:36:35 2016.