Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6152. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3 \ALT Xylylene SO2- Product 2\hnt14_ALTtype2tsPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=1,24=100,25=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=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-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=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.24729 -0.17265 -0.74262 C -1.24615 -0.1635 0.7448 C -0.05758 -0.79139 1.36529 C 0.64077 -1.78066 0.7304 C 0.63876 -1.79082 -0.71012 C -0.06162 -0.81122 -1.35733 C -2.23536 0.33 -1.49589 C -2.23437 0.34543 1.49358 H 0.07947 -0.60974 2.43407 H 1.32459 -2.44076 1.26106 H 1.32123 -2.45841 -1.23315 H 0.07292 -0.64477 -2.42887 H -3.12338 0.7892 -1.08438 H -3.1245 0.79685 1.07806 H -2.22671 0.32089 -2.57602 H -2.22377 0.34967 2.57372 S 1.123 0.78619 -0.00492 O 2.5092 0.43483 -0.00512 O 0.58445 2.10604 -0.0092 Add virtual bond connecting atoms S17 and C3 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and C6 Dist= 4.54D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4874 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4804 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3403 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4805 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3403 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3673 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0927 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.4 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4406 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3671 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0927 calculate D2E/DX2 analytically ! ! R14 R(6,17) 2.405 calculate D2E/DX2 analytically ! ! R15 R(7,13) 1.0811 calculate D2E/DX2 analytically ! ! R16 R(7,15) 1.0802 calculate D2E/DX2 analytically ! ! R17 R(8,14) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(8,16) 1.0802 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.43 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4255 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.6627 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.0745 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.2556 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.6519 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.0867 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.2541 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4852 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.1101 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 82.9264 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 120.69 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 87.6643 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 112.7956 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 117.9516 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 122.2249 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 118.9521 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 117.9733 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 118.9412 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 122.2185 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 121.5223 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 116.111 calculate D2E/DX2 analytically ! ! A21 A(1,6,17) 82.7901 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 120.6844 calculate D2E/DX2 analytically ! ! A23 A(5,6,17) 87.5569 calculate D2E/DX2 analytically ! ! A24 A(12,6,17) 112.9302 calculate D2E/DX2 analytically ! ! A25 A(1,7,13) 123.4297 calculate D2E/DX2 analytically ! ! A26 A(1,7,15) 123.5669 calculate D2E/DX2 analytically ! ! A27 A(13,7,15) 113.0032 calculate D2E/DX2 analytically ! ! A28 A(2,8,14) 123.4302 calculate D2E/DX2 analytically ! ! A29 A(2,8,16) 123.5667 calculate D2E/DX2 analytically ! ! A30 A(14,8,16) 113.003 calculate D2E/DX2 analytically ! ! A31 A(3,17,6) 69.032 calculate D2E/DX2 analytically ! ! A32 A(3,17,18) 108.3851 calculate D2E/DX2 analytically ! ! A33 A(3,17,19) 115.1177 calculate D2E/DX2 analytically ! ! A34 A(6,17,18) 108.3123 calculate D2E/DX2 analytically ! ! A35 A(6,17,19) 115.2899 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 126.4201 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.155 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -178.8688 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.1906 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1668 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 27.4354 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -167.2564 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -55.2108 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -151.6301 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 13.6781 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 125.7237 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,13) 0.0177 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,15) 179.8642 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,13) 178.9925 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,15) -1.1611 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -27.6972 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 167.1315 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,17) 55.1709 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 151.357 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) -13.8143 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,17) -125.7749 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,14) -0.0079 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,16) -179.8538 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,14) -178.97 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,16) 1.1841 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 28.4964 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -162.3094 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -167.0038 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 2.1904 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,5) -51.7445 calculate D2E/DX2 analytically ! ! D30 D(17,3,4,10) 117.4496 calculate D2E/DX2 analytically ! ! D31 D(2,3,17,6) -64.8732 calculate D2E/DX2 analytically ! ! D32 D(2,3,17,18) -168.0058 calculate D2E/DX2 analytically ! ! D33 D(2,3,17,19) 44.1295 calculate D2E/DX2 analytically ! ! D34 D(4,3,17,6) 57.2528 calculate D2E/DX2 analytically ! ! D35 D(4,3,17,18) -45.8799 calculate D2E/DX2 analytically ! ! D36 D(4,3,17,19) 166.2555 calculate D2E/DX2 analytically ! ! D37 D(9,3,17,6) 179.7293 calculate D2E/DX2 analytically ! ! D38 D(9,3,17,18) 76.5967 calculate D2E/DX2 analytically ! ! D39 D(9,3,17,19) -71.2679 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) -0.027 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,11) 169.5553 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,6) -169.5842 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,11) -0.0019 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -28.3745 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 166.9812 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) 51.6321 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 162.4057 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) -2.2385 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) -117.5876 calculate D2E/DX2 analytically ! ! D50 D(1,6,17,3) 64.9379 calculate D2E/DX2 analytically ! ! D51 D(1,6,17,18) 168.1736 calculate D2E/DX2 analytically ! ! D52 D(1,6,17,19) -43.828 calculate D2E/DX2 analytically ! ! D53 D(5,6,17,3) -57.262 calculate D2E/DX2 analytically ! ! D54 D(5,6,17,18) 45.9737 calculate D2E/DX2 analytically ! ! D55 D(5,6,17,19) -166.0279 calculate D2E/DX2 analytically ! ! D56 D(12,6,17,3) -179.7109 calculate D2E/DX2 analytically ! ! D57 D(12,6,17,18) -76.4752 calculate D2E/DX2 analytically ! ! D58 D(12,6,17,19) 71.5232 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247287 -0.172651 -0.742617 2 6 0 -1.246146 -0.163501 0.744797 3 6 0 -0.057576 -0.791392 1.365294 4 6 0 0.640769 -1.780663 0.730402 5 6 0 0.638759 -1.790819 -0.710117 6 6 0 -0.061623 -0.811221 -1.357325 7 6 0 -2.235363 0.330004 -1.495891 8 6 0 -2.234372 0.345430 1.493579 9 1 0 0.079465 -0.609741 2.434071 10 1 0 1.324594 -2.440759 1.261058 11 1 0 1.321226 -2.458409 -1.233153 12 1 0 0.072924 -0.644769 -2.428866 13 1 0 -3.123378 0.789195 -1.084383 14 1 0 -3.124497 0.796847 1.078055 15 1 0 -2.226706 0.320885 -2.576017 16 1 0 -2.223767 0.349667 2.573721 17 16 0 1.122999 0.786188 -0.004920 18 8 0 2.509198 0.434832 -0.005116 19 8 0 0.584451 2.106037 -0.009197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487443 0.000000 3 C 2.498308 1.480528 0.000000 4 C 2.884483 2.485129 1.367271 0.000000 5 C 2.485295 2.884061 2.406464 1.440556 0.000000 6 C 1.480350 2.498310 2.722694 2.406611 1.367123 7 C 1.340290 2.498556 3.766519 4.205167 3.657309 8 C 2.498663 1.340252 2.459118 3.656384 4.204131 9 H 3.470254 2.193176 1.092731 2.142104 3.404948 10 H 3.971599 3.472914 2.154454 1.088549 2.185937 11 H 3.473122 3.971182 3.381119 2.185843 1.088579 12 H 2.193009 3.470404 3.799234 3.404949 2.141891 13 H 2.135806 2.788822 4.230640 4.905753 4.577141 14 H 2.789030 2.135774 3.465691 4.576205 4.904658 15 H 2.136398 3.496274 4.634244 4.855031 4.018926 16 H 3.496345 2.136363 2.730329 4.017673 4.853795 17 S 2.661170 2.660232 2.400000 2.713295 2.715282 18 O 3.876096 3.875949 3.157527 2.990055 2.991503 19 O 3.014231 3.011710 3.270553 3.956844 3.959763 6 7 8 9 10 6 C 0.000000 7 C 2.459012 0.000000 8 C 3.766475 2.989510 0.000000 9 H 3.799366 4.656839 2.674083 0.000000 10 H 3.381260 5.286888 4.525832 2.505780 0.000000 11 H 2.154279 4.526986 5.285722 4.290463 2.494276 12 H 1.092707 2.673727 4.657218 4.863068 4.290431 13 H 3.465570 1.081095 2.762815 4.959309 5.976466 14 H 4.230621 2.762915 1.081092 3.752685 5.505451 15 H 2.730285 1.080199 4.069677 5.593342 5.912830 16 H 4.634183 4.069676 1.080202 2.498968 4.701109 17 S 2.405004 3.702660 3.702932 2.997709 3.472251 18 O 3.160734 4.974360 4.975494 3.597828 3.357902 19 O 3.277996 3.649096 3.647442 3.687820 4.778568 11 12 13 14 15 11 H 0.000000 12 H 2.505450 0.000000 13 H 5.506684 3.752364 0.000000 14 H 5.975184 4.959864 2.162452 0.000000 15 H 4.702721 2.498487 1.802306 3.792731 0.000000 16 H 5.911392 5.593708 3.792652 1.802304 5.149819 17 S 3.474947 3.004299 4.381434 4.383397 4.248243 18 O 3.360089 3.602157 5.745981 5.748290 5.389926 19 O 4.782789 3.699107 4.078982 4.080734 4.204514 16 17 18 19 16 H 0.000000 17 S 4.247444 0.000000 18 O 5.390604 1.430035 0.000000 19 O 4.200284 1.425501 2.549038 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 1.247287 0.172651 -0.742617 2 6 0 1.246146 0.163501 0.744797 3 6 0 0.057576 0.791392 1.365294 4 6 0 -0.640769 1.780663 0.730402 5 6 0 -0.638759 1.790819 -0.710117 6 6 0 0.061623 0.811221 -1.357325 7 6 0 2.235363 -0.330003 -1.495891 8 6 0 2.234372 -0.345429 1.493579 9 1 0 -0.079465 0.609741 2.434071 10 1 0 -1.324595 2.440759 1.261058 11 1 0 -1.321227 2.458409 -1.233153 12 1 0 -0.072924 0.644769 -2.428866 13 1 0 3.123378 -0.789194 -1.084383 14 1 0 3.124497 -0.796846 1.078055 15 1 0 2.226706 -0.320884 -2.576017 16 1 0 2.223767 -0.349666 2.573721 17 16 0 -1.122999 -0.786188 -0.004920 18 8 0 -2.509198 -0.434833 -0.005116 19 8 0 -0.584450 -2.106037 -0.009197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4161496 1.0064862 0.9192197 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.357030812656 0.326263720132 -1.403342622780 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.354874639954 0.308972725415 1.407462483440 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.108802519699 1.495514131113 2.580031879717 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.210878797275 3.364965024745 1.380259875757 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.207080453093 3.384157084408 -1.341926523461 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.116450230922 1.532985512733 -2.564972394474 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 4.224224115706 -0.623616049119 -2.826824185803 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 4.222351405228 -0.652766964966 2.822455396674 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -0.150167343665 1.152243417217 4.599727706844 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -2.503121117538 4.612365326226 2.383054386529 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -2.496756529212 4.645718994244 -2.330321321101 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -0.137806663467 1.218436747643 -4.589891424632 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 5.902329509296 -1.491360814397 -2.049186764312 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.904444116867 -1.505820998177 2.037228835033 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 4.207864751774 -0.606383641070 -4.867966514813 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 4.202310861819 -0.660773740173 4.863627961302 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -2.122160079271 -1.485680643001 -0.009297323729 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -4.741696739887 -0.821714757483 -0.009667710051 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -1.104451155153 -3.979833506299 -0.017379682399 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 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 346.2538069059 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) = 0.131409404829E-01 A.U. after 21 cycles NFock= 20 Conv=0.64D-08 -V/T= 1.0004 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=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.52D-03 Max=2.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.82D-05 Max=5.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.20D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=1.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.57D-08 Max=4.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.44D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.34D-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 -- -1.18144 -1.11750 -1.09052 -1.02361 -1.00157 Alpha occ. eigenvalues -- -0.91221 -0.85780 -0.77841 -0.73458 -0.73215 Alpha occ. eigenvalues -- -0.64361 -0.61591 -0.61073 -0.56893 -0.55290 Alpha occ. eigenvalues -- -0.54624 -0.53938 -0.53304 -0.51991 -0.50174 Alpha occ. eigenvalues -- -0.47223 -0.46510 -0.44088 -0.43365 -0.43186 Alpha occ. eigenvalues -- -0.40873 -0.40339 -0.33633 -0.33186 Alpha virt. eigenvalues -- -0.04568 -0.01590 0.01381 0.02888 0.04427 Alpha virt. eigenvalues -- 0.07178 0.09769 0.12419 0.12711 0.14015 Alpha virt. eigenvalues -- 0.14926 0.16563 0.17888 0.18652 0.19748 Alpha virt. eigenvalues -- 0.19929 0.20363 0.20602 0.20809 0.20962 Alpha virt. eigenvalues -- 0.21615 0.21748 0.22914 0.28727 0.29277 Alpha virt. eigenvalues -- 0.29907 0.30109 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18144 -1.11750 -1.09052 -1.02361 -1.00157 1 1 C 1S 0.07759 0.35089 -0.10612 0.32821 0.30764 2 1PX -0.03295 -0.05866 -0.00894 0.14922 -0.00091 3 1PY 0.00301 0.03800 0.01981 -0.08291 0.00445 4 1PZ 0.01495 0.04656 -0.01487 0.01483 -0.20560 5 2 C 1S 0.07777 0.35096 -0.10635 0.32749 -0.30808 6 1PX -0.03306 -0.05864 -0.00889 0.14940 0.00085 7 1PY 0.00317 0.03854 0.01961 -0.08247 -0.00173 8 1PZ -0.01485 -0.04613 0.01495 -0.01609 -0.20564 9 3 C 1S 0.09445 0.34726 -0.00742 -0.10301 -0.37133 10 1PX -0.01238 0.01683 -0.04116 0.12998 -0.05044 11 1PY -0.01104 0.03178 0.02832 -0.11546 0.00649 12 1PZ -0.03947 -0.11765 -0.00044 0.04474 -0.00927 13 4 C 1S 0.08336 0.34331 0.05645 -0.33399 -0.16476 14 1PX 0.01123 0.06944 -0.01416 -0.00155 -0.04969 15 1PY -0.03806 -0.09638 -0.00821 0.02623 0.06721 16 1PZ -0.01680 -0.06009 -0.01408 0.06579 -0.11351 17 5 C 1S 0.08315 0.34325 0.05645 -0.33370 0.16575 18 1PX 0.01118 0.06927 -0.01415 -0.00129 0.05006 19 1PY -0.03812 -0.09716 -0.00842 0.02698 -0.06567 20 1PZ 0.01643 0.05894 0.01391 -0.06561 -0.11416 21 6 C 1S 0.09388 0.34711 -0.00717 -0.10216 0.37181 22 1PX -0.01232 0.01643 -0.04104 0.13021 0.05009 23 1PY -0.01140 0.02994 0.02817 -0.11500 -0.00628 24 1PZ 0.03922 0.11814 0.00073 -0.04605 -0.00903 25 7 C 1S 0.02147 0.14855 -0.06880 0.33977 0.31234 26 1PX -0.01531 -0.06760 0.02313 -0.06437 -0.09869 27 1PY 0.00505 0.03613 -0.00757 0.03162 0.05136 28 1PZ 0.00959 0.05326 -0.02313 0.08919 0.01386 29 8 C 1S 0.02154 0.14860 -0.06893 0.33905 -0.31301 30 1PX -0.01536 -0.06763 0.02319 -0.06410 0.09889 31 1PY 0.00515 0.03662 -0.00781 0.03235 -0.05130 32 1PZ -0.00955 -0.05293 0.02308 -0.08888 0.01357 33 9 H 1S 0.02919 0.10443 -0.00411 -0.02123 -0.17258 34 10 H 1S 0.02234 0.09837 0.02385 -0.12736 -0.06709 35 11 H 1S 0.02226 0.09835 0.02383 -0.12726 0.06746 36 12 H 1S 0.02892 0.10439 -0.00399 -0.02085 0.17272 37 13 H 1S 0.00624 0.05032 -0.02700 0.14754 0.09332 38 14 H 1S 0.00624 0.05033 -0.02702 0.14733 -0.09363 39 15 H 1S 0.00699 0.04858 -0.02176 0.11546 0.13983 40 16 H 1S 0.00702 0.04860 -0.02182 0.11513 -0.14005 41 17 S 1S 0.63003 -0.06238 0.00919 -0.00460 -0.00002 42 1PX -0.13105 0.08420 -0.36231 -0.08029 0.00000 43 1PY -0.15477 0.15428 0.30330 0.02313 -0.00010 44 1PZ -0.00051 0.00096 0.00072 -0.00025 -0.06012 45 1D 0 -0.06476 0.01560 -0.00090 -0.00208 -0.00009 46 1D+1 -0.00011 0.00010 0.00013 0.00002 -0.00460 47 1D-1 0.00033 -0.00004 -0.00030 -0.00012 -0.00519 48 1D+2 0.00782 0.00222 0.08790 0.02688 -0.00008 49 1D-2 -0.06773 0.02629 0.01090 -0.00097 -0.00003 50 18 O 1S 0.42130 -0.09497 0.57996 0.15980 -0.00006 51 1PX 0.24018 -0.03163 0.18566 0.03544 -0.00002 52 1PY -0.08549 0.04163 -0.01940 -0.01839 0.00001 53 1PZ -0.00001 0.00018 0.00014 -0.00010 -0.01405 54 19 O 1S 0.43132 -0.17802 -0.56107 -0.11021 0.00062 55 1PX -0.12009 0.05118 0.03866 0.00620 -0.00010 56 1PY 0.22801 -0.05331 -0.17222 -0.02812 0.00015 57 1PZ 0.00075 -0.00008 -0.00060 -0.00014 -0.01485 6 7 8 9 10 O O O O O Eigenvalues -- -0.91221 -0.85780 -0.77841 -0.73458 -0.73215 1 1 C 1S -0.13962 -0.13780 -0.22316 -0.06182 -0.18987 2 1PX -0.14676 0.23057 -0.03307 0.00133 0.15560 3 1PY 0.08196 -0.09813 0.01309 -0.06243 -0.06447 4 1PZ 0.09557 -0.08098 -0.30838 0.00826 0.10373 5 2 C 1S 0.13972 -0.13784 -0.22315 -0.05389 0.19231 6 1PX 0.14712 0.23054 -0.03360 -0.00523 -0.15592 7 1PY -0.08258 -0.09854 0.00916 -0.05967 0.06488 8 1PZ 0.09482 0.08012 0.30845 -0.00472 0.10427 9 3 C 1S -0.29426 -0.19845 0.27711 -0.06395 0.14425 10 1PX 0.13221 -0.10672 -0.05439 -0.06469 0.20774 11 1PY -0.12597 0.11808 0.00356 -0.06343 -0.20325 12 1PZ 0.00415 0.01559 0.20886 -0.04265 0.02135 13 4 C 1S -0.28347 0.30123 -0.08865 -0.02059 -0.25217 14 1PX -0.03449 -0.11553 0.05522 -0.04816 0.06582 15 1PY 0.07221 0.13739 -0.10305 -0.02951 -0.04971 16 1PZ -0.18582 -0.12155 0.19859 -0.04532 -0.15462 17 5 C 1S 0.28389 0.30078 -0.08850 -0.00904 0.25280 18 1PX 0.03510 -0.11593 0.05577 -0.05090 -0.06330 19 1PY -0.06938 0.13570 -0.10017 -0.02775 0.05320 20 1PZ -0.18669 0.12345 -0.19999 0.03763 -0.15583 21 6 C 1S 0.29421 -0.19870 0.27711 -0.06982 -0.14151 22 1PX -0.13218 -0.10657 -0.05390 -0.07333 -0.20492 23 1PY 0.12626 0.11803 0.00659 -0.05440 0.20555 24 1PZ 0.00565 -0.01421 -0.20890 0.04239 0.02188 25 7 C 1S -0.34728 0.29934 0.17456 0.05288 0.24631 26 1PX 0.03018 0.08131 0.04609 0.04385 0.18355 27 1PY -0.01400 -0.03577 -0.02457 -0.04385 -0.08790 28 1PZ -0.01260 -0.00570 -0.17555 -0.01601 -0.06579 29 8 C 1S 0.34758 0.29904 0.17456 0.04252 -0.24831 30 1PX -0.03014 0.08135 0.04585 0.03636 -0.18541 31 1PY 0.01413 -0.03566 -0.02660 -0.04031 0.08974 32 1PZ -0.01255 0.00537 0.17528 0.01293 -0.06576 33 9 H 1S -0.12584 -0.08106 0.25171 -0.04305 0.08307 34 10 H 1S -0.14012 0.19044 -0.04058 -0.01641 -0.20369 35 11 H 1S 0.14032 0.19020 -0.04048 -0.00719 0.20420 36 12 H 1S 0.12579 -0.08113 0.25170 -0.04646 -0.08116 37 13 H 1S -0.13989 0.18920 0.07760 0.05551 0.20348 38 14 H 1S 0.14006 0.18906 0.07761 0.04702 -0.20558 39 15 H 1S -0.15265 0.14125 0.18439 0.03384 0.15755 40 16 H 1S 0.15275 0.14109 0.18437 0.02729 -0.15890 41 17 S 1S -0.00027 -0.08003 0.00874 0.51145 -0.01102 42 1PX -0.00023 -0.05669 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.46341 52 1PY 0.00000 1.68436 53 1PZ 0.00000 0.00000 1.62221 54 19 O 1S 0.00000 0.00000 0.00000 1.87497 55 1PX 0.00000 0.00000 0.00000 0.00000 1.63473 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.51134 57 1PZ 0.00000 1.61025 Gross orbital populations: 1 1 1 C 1S 1.08917 2 1PX 0.94905 3 1PY 0.97033 4 1PZ 0.95112 5 2 C 1S 1.08918 6 1PX 0.94880 7 1PY 0.97044 8 1PZ 0.95097 9 3 C 1S 1.12236 10 1PX 0.99861 11 1PY 1.00171 12 1PZ 1.08236 13 4 C 1S 1.11147 14 1PX 1.02744 15 1PY 0.99984 16 1PZ 0.99435 17 5 C 1S 1.11142 18 1PX 1.02729 19 1PY 1.00088 20 1PZ 0.99361 21 6 C 1S 1.12230 22 1PX 0.99846 23 1PY 1.00128 24 1PZ 1.08255 25 7 C 1S 1.12271 26 1PX 1.06840 27 1PY 1.03479 28 1PZ 1.11544 29 8 C 1S 1.12269 30 1PX 1.06871 31 1PY 1.03405 32 1PZ 1.11593 33 9 H 1S 0.83993 34 10 H 1S 0.84001 35 11 H 1S 0.84001 36 12 H 1S 0.84000 37 13 H 1S 0.83639 38 14 H 1S 0.83640 39 15 H 1S 0.84057 40 16 H 1S 0.84055 41 17 S 1S 1.84295 42 1PX 0.81692 43 1PY 0.83169 44 1PZ 0.75844 45 1D 0 0.07027 46 1D+1 0.05303 47 1D-1 0.04508 48 1D+2 0.11106 49 1D-2 0.20093 50 18 O 1S 1.87677 51 1PX 1.46341 52 1PY 1.68436 53 1PZ 1.62221 54 19 O 1S 1.87497 55 1PX 1.63473 56 1PY 1.51134 57 1PZ 1.61025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.959668 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.959396 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205040 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133097 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133208 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.204589 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.341329 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.341383 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839931 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840008 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840003 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836391 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836399 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840575 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840549 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.730380 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.646754 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.631292 Mulliken charges: 1 1 C 0.040332 2 C 0.040604 3 C -0.205040 4 C -0.133097 5 C -0.133208 6 C -0.204589 7 C -0.341329 8 C -0.341383 9 H 0.160069 10 H 0.159992 11 H 0.159991 12 H 0.159997 13 H 0.163609 14 H 0.163601 15 H 0.159425 16 H 0.159451 17 S 1.269620 18 O -0.646754 19 O -0.631292 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040332 2 C 0.040604 3 C -0.044971 4 C 0.026895 5 C 0.026783 6 C -0.044592 7 C -0.018295 8 C -0.018330 17 S 1.269620 18 O -0.646754 19 O -0.631292 APT charges: 1 1 C 0.040332 2 C 0.040604 3 C -0.205040 4 C -0.133097 5 C -0.133208 6 C -0.204589 7 C -0.341329 8 C -0.341383 9 H 0.160069 10 H 0.159992 11 H 0.159991 12 H 0.159997 13 H 0.163609 14 H 0.163601 15 H 0.159425 16 H 0.159451 17 S 1.269620 18 O -0.646754 19 O -0.631292 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.040332 2 C 0.040604 3 C -0.044971 4 C 0.026895 5 C 0.026783 6 C -0.044592 7 C -0.018295 8 C -0.018330 17 S 1.269620 18 O -0.646754 19 O -0.631292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9809 Y= 1.9826 Z= 0.0149 Tot= 2.8026 N-N= 3.462538069059D+02 E-N=-6.204130823942D+02 KE=-3.449583456207D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181442 -0.926042 2 O -1.117505 -1.099290 3 O -1.090518 -0.880525 4 O -1.023608 -1.013669 5 O -1.001573 -1.005664 6 O -0.912208 -0.911657 7 O -0.857795 -0.860939 8 O -0.778409 -0.775399 9 O -0.734576 -0.617612 10 O -0.732153 -0.736021 11 O -0.643612 -0.628860 12 O -0.615910 -0.577935 13 O -0.610729 -0.616202 14 O -0.568932 -0.485051 15 O -0.552904 -0.404613 16 O -0.546237 -0.447642 17 O -0.539377 -0.526896 18 O -0.533041 -0.429748 19 O -0.519909 -0.528739 20 O -0.501738 -0.484689 21 O -0.472230 -0.402351 22 O -0.465103 -0.452312 23 O -0.440876 -0.432687 24 O -0.433652 -0.318879 25 O -0.431864 -0.272803 26 O -0.408725 -0.372343 27 O -0.403391 -0.406358 28 O -0.336333 -0.272708 29 O -0.331858 -0.360285 30 V -0.045683 -0.298381 31 V -0.015905 -0.157098 32 V 0.013807 -0.276664 33 V 0.028882 -0.253875 34 V 0.044273 -0.092148 35 V 0.071777 -0.246221 36 V 0.097693 -0.046904 37 V 0.124194 -0.218844 38 V 0.127107 -0.221844 39 V 0.140145 -0.236636 40 V 0.149256 -0.194785 41 V 0.165632 -0.204917 42 V 0.178875 -0.229828 43 V 0.186522 -0.241705 44 V 0.197478 -0.188632 45 V 0.199293 -0.220219 46 V 0.203635 -0.245509 47 V 0.206022 -0.242293 48 V 0.208091 -0.221306 49 V 0.209621 -0.226261 50 V 0.216153 -0.222637 51 V 0.217482 -0.264484 52 V 0.229140 -0.249860 53 V 0.287267 -0.076107 54 V 0.292768 -0.129907 55 V 0.299069 -0.101154 56 V 0.301088 -0.113577 57 V 0.337430 -0.041002 Total kinetic energy from orbitals=-3.449583456207D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.395 -40.284 83.285 -0.221 -0.024 76.848 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 -0.000003845 -0.000004616 0.000006254 2 6 0.000010341 -0.000003119 -0.000002856 3 6 -0.007246010 -0.009685982 0.008413030 4 6 -0.000004355 0.000000341 -0.000003832 5 6 0.000003841 -0.000007578 0.000007187 6 6 -0.007163567 -0.009668563 -0.008197513 7 6 -0.000002012 0.000004334 -0.000003651 8 6 -0.000002458 0.000009242 0.000004424 9 1 -0.000000516 -0.000001993 -0.000000802 10 1 0.000002261 -0.000000158 0.000000385 11 1 -0.000002411 -0.000000611 -0.000000771 12 1 -0.000000677 0.000000309 0.000001755 13 1 -0.000000895 0.000000520 -0.000000112 14 1 -0.000001956 -0.000001111 0.000000335 15 1 -0.000000948 -0.000000358 -0.000000441 16 1 -0.000001956 -0.000001922 0.000000536 17 16 0.014409207 0.019336738 -0.000222125 18 8 0.000013153 -0.000001347 0.000000441 19 8 -0.000007198 0.000025875 -0.000002245 ------------------------------------------------------------------- Cartesian Forces: Max 0.019336738 RMS 0.004210856 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013269891 RMS 0.001842249 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 --- -0.00590 0.00161 0.00321 0.00953 0.01033 Eigenvalues --- 0.01177 0.01359 0.01478 0.01658 0.01767 Eigenvalues --- 0.01782 0.01930 0.02032 0.02326 0.02663 Eigenvalues --- 0.04071 0.04300 0.04441 0.04450 0.04745 Eigenvalues --- 0.04848 0.06856 0.08502 0.08568 0.09251 Eigenvalues --- 0.10136 0.10368 0.10676 0.10738 0.11236 Eigenvalues --- 0.13519 0.14617 0.16670 0.25890 0.25997 Eigenvalues --- 0.26672 0.26826 0.26896 0.27379 0.27927 Eigenvalues --- 0.28028 0.33558 0.33872 0.37022 0.39782 Eigenvalues --- 0.49329 0.52789 0.53476 0.61427 0.75785 Eigenvalues --- 0.76428 Eigenvectors required to have negative eigenvalues: R14 R8 D25 D44 D5 1 0.47656 0.47460 -0.24040 0.24005 -0.23306 D15 D8 D18 D26 D47 1 0.23292 -0.20296 0.20279 -0.18687 0.18660 RFO step: Lambda0=1.128761428D-02 Lambda=-3.70662958D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.06482769 RMS(Int)= 0.00297003 Iteration 2 RMS(Cart)= 0.00404280 RMS(Int)= 0.00139537 Iteration 3 RMS(Cart)= 0.00001228 RMS(Int)= 0.00139534 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00139534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81086 0.00128 0.00000 0.00259 0.00361 2.81447 R2 2.79746 0.00054 0.00000 0.00618 0.00659 2.80405 R3 2.53278 0.00001 0.00000 -0.00300 -0.00300 2.52978 R4 2.79779 0.00053 0.00000 0.00607 0.00647 2.80426 R5 2.53271 0.00001 0.00000 -0.00298 -0.00298 2.52973 R6 2.58377 0.00059 0.00000 0.02643 0.02699 2.61076 R7 2.06496 0.00000 0.00000 -0.00281 -0.00281 2.06215 R8 4.53534 0.01327 0.00000 -0.16879 -0.17009 4.36525 R9 2.72226 0.00126 0.00000 -0.02548 -0.02423 2.69803 R10 2.05706 0.00000 0.00000 -0.00189 -0.00189 2.05517 R11 2.58349 0.00060 0.00000 0.02650 0.02707 2.61056 R12 2.05712 0.00000 0.00000 -0.00187 -0.00187 2.05524 R13 2.06492 0.00000 0.00000 -0.00283 -0.00283 2.06208 R14 4.54480 0.01314 0.00000 -0.17489 -0.17622 4.36858 R15 2.04297 0.00000 0.00000 -0.00010 -0.00010 2.04288 R16 2.04128 0.00000 0.00000 0.00008 0.00008 2.04136 R17 2.04297 0.00000 0.00000 -0.00009 -0.00009 2.04288 R18 2.04129 0.00000 0.00000 0.00007 0.00007 2.04136 R19 2.70237 0.00001 0.00000 0.00486 0.00486 2.70723 R20 2.69381 0.00003 0.00000 0.00502 0.00502 2.69882 A1 2.00124 0.00045 0.00000 -0.01679 -0.01985 1.98139 A2 2.16551 -0.00024 0.00000 0.00790 0.00940 2.17491 A3 2.11631 -0.00022 0.00000 0.00880 0.01033 2.12664 A4 2.00105 0.00046 0.00000 -0.01673 -0.01980 1.98125 A5 2.16572 -0.00024 0.00000 0.00783 0.00933 2.17505 A6 2.11628 -0.00022 0.00000 0.00881 0.01035 2.12663 A7 2.12032 -0.00081 0.00000 -0.03608 -0.04251 2.07781 A8 2.02650 0.00039 0.00000 0.01123 0.01225 2.03875 A9 1.44734 0.00034 0.00000 0.05839 0.06085 1.50819 A10 2.10644 0.00039 0.00000 0.00248 0.00346 2.10989 A11 1.53003 0.00047 0.00000 0.05776 0.06002 1.59005 A12 1.96866 -0.00096 0.00000 -0.04266 -0.04461 1.92404 A13 2.05864 0.00048 0.00000 -0.01682 -0.02017 2.03847 A14 2.13323 -0.00025 0.00000 -0.00491 -0.00345 2.12977 A15 2.07611 -0.00014 0.00000 0.01711 0.01872 2.09482 A16 2.05902 0.00048 0.00000 -0.01686 -0.02020 2.03882 A17 2.07592 -0.00014 0.00000 0.01712 0.01873 2.09465 A18 2.13312 -0.00025 0.00000 -0.00492 -0.00348 2.12964 A19 2.12096 -0.00082 0.00000 -0.03618 -0.04273 2.07824 A20 2.02652 0.00039 0.00000 0.01131 0.01238 2.03890 A21 1.44496 0.00036 0.00000 0.05975 0.06225 1.50721 A22 2.10634 0.00039 0.00000 0.00260 0.00361 2.10995 A23 1.52816 0.00049 0.00000 0.05872 0.06104 1.58919 A24 1.97100 -0.00099 0.00000 -0.04487 -0.04684 1.92417 A25 2.15425 0.00000 0.00000 -0.00063 -0.00063 2.15363 A26 2.15665 0.00000 0.00000 -0.00025 -0.00025 2.15640 A27 1.97228 0.00000 0.00000 0.00088 0.00088 1.97316 A28 2.15426 0.00000 0.00000 -0.00065 -0.00065 2.15362 A29 2.15664 0.00000 0.00000 -0.00022 -0.00022 2.15642 A30 1.97228 0.00000 0.00000 0.00088 0.00087 1.97315 A31 1.20484 -0.00292 0.00000 0.03134 0.02899 1.23382 A32 1.89168 0.00052 0.00000 0.02428 0.02403 1.91571 A33 2.00918 0.00071 0.00000 -0.00102 -0.00045 2.00873 A34 1.89041 0.00053 0.00000 0.02508 0.02485 1.91526 A35 2.01219 0.00070 0.00000 -0.00462 -0.00415 2.00804 A36 2.20645 -0.00054 0.00000 -0.03810 -0.03828 2.16816 D1 0.00271 0.00000 0.00000 -0.00147 -0.00148 0.00123 D2 -3.12185 0.00045 0.00000 0.00455 0.00524 -3.11660 D3 3.12747 -0.00046 0.00000 -0.00739 -0.00808 3.11939 D4 0.00291 -0.00001 0.00000 -0.00136 -0.00136 0.00155 D5 0.47884 -0.00043 0.00000 0.15787 0.15592 0.63476 D6 -2.91917 -0.00049 0.00000 0.06333 0.06227 -2.85691 D7 -0.96361 -0.00140 0.00000 0.04252 0.04188 -0.92173 D8 -2.64644 0.00001 0.00000 0.16360 0.16232 -2.48413 D9 0.23873 -0.00005 0.00000 0.06906 0.06866 0.30739 D10 2.19429 -0.00096 0.00000 0.04825 0.04828 2.24257 D11 0.00031 0.00024 0.00000 0.00195 0.00239 0.00270 D12 3.13922 0.00024 0.00000 0.00499 0.00543 -3.13853 D13 3.12401 -0.00024 0.00000 -0.00458 -0.00502 3.11899 D14 -0.02026 -0.00024 0.00000 -0.00153 -0.00197 -0.02223 D15 -0.48341 0.00044 0.00000 -0.15548 -0.15356 -0.63696 D16 2.91699 0.00049 0.00000 -0.06146 -0.06039 2.85660 D17 0.96291 0.00137 0.00000 -0.04253 -0.04183 0.92108 D18 2.64168 0.00000 0.00000 -0.16132 -0.16007 2.48161 D19 -0.24110 0.00005 0.00000 -0.06730 -0.06690 -0.30801 D20 -2.19519 0.00093 0.00000 -0.04837 -0.04834 -2.24353 D21 -0.00014 -0.00023 0.00000 -0.00220 -0.00264 -0.00278 D22 -3.13904 -0.00024 0.00000 -0.00526 -0.00571 3.13844 D23 -3.12362 0.00024 0.00000 0.00445 0.00489 -3.11872 D24 0.02067 0.00023 0.00000 0.00138 0.00183 0.02249 D25 0.49736 -0.00042 0.00000 0.16142 0.15948 0.65684 D26 -2.83283 0.00014 0.00000 0.13482 0.13378 -2.69906 D27 -2.91477 -0.00049 0.00000 0.06405 0.06331 -2.85146 D28 0.03823 0.00007 0.00000 0.03745 0.03760 0.07583 D29 -0.90311 -0.00124 0.00000 0.05083 0.05008 -0.85304 D30 2.04988 -0.00068 0.00000 0.02422 0.02437 2.07425 D31 -1.13225 0.00053 0.00000 0.02332 0.02335 -1.10890 D32 -2.93225 0.00085 0.00000 -0.00449 -0.00461 -2.93687 D33 0.77021 0.00009 0.00000 0.02975 0.02946 0.79966 D34 0.99925 -0.00042 0.00000 -0.03062 -0.03053 0.96872 D35 -0.80075 -0.00010 0.00000 -0.05844 -0.05849 -0.85925 D36 2.90171 -0.00086 0.00000 -0.02420 -0.02442 2.87729 D37 3.13687 0.00002 0.00000 -0.00995 -0.00977 3.12709 D38 1.33686 0.00034 0.00000 -0.03777 -0.03774 1.29913 D39 -1.24386 -0.00042 0.00000 -0.00352 -0.00366 -1.24752 D40 -0.00047 0.00000 0.00000 -0.00003 -0.00001 -0.00048 D41 2.95930 0.00053 0.00000 -0.02830 -0.02781 2.93148 D42 -2.95980 -0.00052 0.00000 0.02797 0.02750 -2.93230 D43 -0.00003 0.00001 0.00000 -0.00030 -0.00030 -0.00033 D44 -0.49523 0.00042 0.00000 -0.16225 -0.16028 -0.65551 D45 2.91437 0.00050 0.00000 -0.06434 -0.06358 2.85079 D46 0.90115 0.00127 0.00000 -0.04909 -0.04838 0.85277 D47 2.83451 -0.00015 0.00000 -0.13536 -0.13428 2.70024 D48 -0.03907 -0.00007 0.00000 -0.03745 -0.03758 -0.07665 D49 -2.05229 0.00071 0.00000 -0.02220 -0.02238 -2.07467 D50 1.13338 -0.00054 0.00000 -0.02408 -0.02403 1.10935 D51 2.93518 -0.00086 0.00000 0.00253 0.00274 2.93792 D52 -0.76494 -0.00010 0.00000 -0.03560 -0.03520 -0.80014 D53 -0.99941 0.00042 0.00000 0.03083 0.03064 -0.96877 D54 0.80239 0.00010 0.00000 0.05743 0.05741 0.85981 D55 -2.89773 0.00086 0.00000 0.01930 0.01947 -2.87826 D56 -3.13655 -0.00002 0.00000 0.00990 0.00970 -3.12685 D57 -1.33474 -0.00034 0.00000 0.03651 0.03647 -1.29828 D58 1.24832 0.00042 0.00000 -0.00163 -0.00147 1.24685 Item Value Threshold Converged? Maximum Force 0.013270 0.000450 NO RMS Force 0.001842 0.000300 NO Maximum Displacement 0.237136 0.001800 NO RMS Displacement 0.066429 0.001200 NO Predicted change in Energy= 4.902032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242549 -0.144661 -0.743349 2 6 0 -1.241557 -0.135755 0.745976 3 6 0 -0.009103 -0.709713 1.340735 4 6 0 0.593381 -1.789333 0.724188 5 6 0 0.592159 -1.798335 -0.703520 6 6 0 -0.011761 -0.727135 -1.332973 7 6 0 -2.250798 0.296129 -1.505752 8 6 0 -2.249366 0.312512 1.504547 9 1 0 0.178787 -0.488755 2.392728 10 1 0 1.215230 -2.493363 1.272284 11 1 0 1.213396 -2.509119 -1.243613 12 1 0 0.174841 -0.519282 -2.387825 13 1 0 -3.166382 0.705939 -1.102741 14 1 0 -3.166142 0.716149 1.098022 15 1 0 -2.234350 0.279070 -2.585732 16 1 0 -2.231374 0.308268 2.584628 17 16 0 1.153056 0.764505 -0.005417 18 8 0 2.545233 0.426575 -0.004801 19 8 0 0.650969 2.101465 -0.014008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489352 0.000000 3 C 2.486781 1.483950 0.000000 4 C 2.868667 2.470181 1.381556 0.000000 5 C 2.470300 2.868401 2.392821 1.427736 0.000000 6 C 1.483837 2.486797 2.673766 2.392984 1.381449 7 C 1.338701 2.505069 3.760240 4.172666 3.621155 8 C 2.505139 1.338676 2.467906 3.620487 4.171990 9 H 3.460285 2.203129 1.091244 2.155787 3.387127 10 H 3.952197 3.445449 2.164506 1.087550 2.185196 11 H 3.445663 3.951976 3.378050 2.185120 1.087589 12 H 2.203097 3.460345 3.737948 3.387156 2.155694 13 H 2.133967 2.798420 4.235924 4.868252 4.534027 14 H 2.798544 2.133941 3.472591 4.533344 4.867547 15 H 2.134852 3.501142 4.620234 4.819743 3.980891 16 H 3.501193 2.134838 2.742634 3.980002 4.818924 17 S 2.666468 2.666315 2.309991 2.714341 2.714793 18 O 3.901161 3.901239 3.102620 3.041611 3.041863 19 O 3.026950 3.027274 3.189631 3.960626 3.960723 6 7 8 9 10 6 C 0.000000 7 C 2.467835 0.000000 8 C 3.760222 3.010343 0.000000 9 H 3.738179 4.660158 2.706810 0.000000 10 H 3.378230 5.245198 4.464338 2.519536 0.000000 11 H 2.164362 4.465285 5.244493 4.286638 2.515947 12 H 1.091208 2.706783 4.660389 4.780652 4.286701 13 H 3.472513 1.081044 2.791711 4.983548 5.922399 14 H 4.235909 2.791757 1.081047 3.783729 5.433945 15 H 2.742582 1.080240 4.090443 5.585503 5.871140 16 H 4.620210 4.090444 1.080240 2.545770 4.631465 17 S 2.311751 3.749214 3.749769 2.875928 3.500013 18 O 3.103757 5.027106 5.027855 3.490851 3.453389 19 O 3.190589 3.728913 3.730724 3.567152 4.804725 11 12 13 14 15 11 H 0.000000 12 H 2.519378 0.000000 13 H 5.434970 3.783699 0.000000 14 H 5.921652 4.983933 2.200786 0.000000 15 H 4.632735 2.545729 1.802821 3.824829 0.000000 16 H 5.870225 5.585696 3.824797 1.802819 5.170443 17 S 3.500483 2.877652 4.457028 4.458182 4.285813 18 O 3.453512 3.491734 5.822892 5.824077 5.433911 19 O 4.804762 3.567915 4.207731 4.210231 4.273167 16 17 18 19 16 H 0.000000 17 S 4.286124 0.000000 18 O 5.434622 1.432604 0.000000 19 O 4.275086 1.428156 2.528553 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 1.258440 0.100718 -0.744855 2 6 0 1.258440 0.102836 0.744495 3 6 0 0.046168 0.721640 1.335753 4 6 0 -0.520794 1.816031 0.711605 5 6 0 -0.520507 1.814457 -0.716130 6 6 0 0.047091 0.719242 -1.338012 7 6 0 2.250893 -0.378811 -1.504598 8 6 0 2.251519 -0.372933 1.505739 9 1 0 -0.148023 0.514787 2.389468 10 1 0 -1.118532 2.544280 1.254861 11 1 0 -1.118350 2.541408 -1.261085 12 1 0 -0.147197 0.509903 -2.391181 13 1 0 3.152762 -0.815715 -1.099132 14 1 0 3.154084 -0.809678 1.101645 15 1 0 2.234086 -0.369184 -2.584665 16 1 0 2.234609 -0.360128 2.585770 17 16 0 -1.165300 -0.723197 0.001268 18 8 0 -2.545531 -0.339381 0.000245 19 8 0 -0.707735 -2.076069 0.002261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4430091 0.9949728 0.9166911 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 346.5280939451 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 2\hnt14_ALTtype2tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.003522 -0.000325 0.019996 Ang= 2.33 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) = 0.175453678175E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0005 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 0.000000826 0.000913119 0.000591673 2 6 0.000034611 0.000900049 -0.000615381 3 6 -0.005476057 -0.001988791 0.005825251 4 6 0.003362283 -0.001550349 -0.005286000 5 6 0.003383533 -0.001536205 0.005295830 6 6 -0.005409237 -0.001973455 -0.005732521 7 6 0.000221381 0.000222382 0.000241325 8 6 0.000220472 0.000231123 -0.000241319 9 1 -0.000594103 -0.000498211 0.000268651 10 1 -0.000103899 -0.000071780 -0.000274384 11 1 -0.000111488 -0.000073493 0.000275907 12 1 -0.000614602 -0.000513798 -0.000274568 13 1 0.000034930 0.000053822 -0.000001241 14 1 0.000033992 0.000052012 0.000000571 15 1 0.000026859 -0.000001880 0.000022205 16 1 0.000026466 -0.000001906 -0.000022142 17 16 0.006158844 0.007027648 -0.000114877 18 8 -0.000830911 -0.000493645 0.000017284 19 8 -0.000363901 -0.000696642 0.000023738 ------------------------------------------------------------------- Cartesian Forces: Max 0.007027648 RMS 0.002334180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004424178 RMS 0.000927470 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 --- -0.01638 0.00161 0.00321 0.00953 0.01033 Eigenvalues --- 0.01299 0.01367 0.01476 0.01669 0.01766 Eigenvalues --- 0.01786 0.01930 0.02060 0.02325 0.02661 Eigenvalues --- 0.04128 0.04287 0.04441 0.04450 0.04755 Eigenvalues --- 0.04860 0.06955 0.08502 0.08568 0.09243 Eigenvalues --- 0.10127 0.10357 0.10675 0.10737 0.11167 Eigenvalues --- 0.13488 0.14616 0.16667 0.25890 0.25991 Eigenvalues --- 0.26669 0.26826 0.26896 0.27373 0.27926 Eigenvalues --- 0.28027 0.33506 0.33841 0.36943 0.39744 Eigenvalues --- 0.49328 0.52785 0.53411 0.61288 0.75785 Eigenvalues --- 0.76424 Eigenvectors required to have negative eigenvalues: R14 R8 D25 D44 D5 1 0.51081 0.50845 -0.21571 0.21568 -0.20909 D15 D47 D26 D8 D18 1 0.20847 0.18365 -0.18364 -0.17953 0.17882 RFO step: Lambda0=2.203160020D-03 Lambda=-2.69741638D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03005579 RMS(Int)= 0.00083774 Iteration 2 RMS(Cart)= 0.00106459 RMS(Int)= 0.00031983 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00031983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81447 0.00028 0.00000 0.00096 0.00089 2.81536 R2 2.80405 0.00068 0.00000 0.00477 0.00474 2.80879 R3 2.52978 -0.00027 0.00000 -0.00201 -0.00201 2.52777 R4 2.80426 0.00066 0.00000 0.00454 0.00453 2.80879 R5 2.52973 -0.00027 0.00000 -0.00195 -0.00195 2.52778 R6 2.61076 0.00388 0.00000 0.03372 0.03374 2.64450 R7 2.06215 0.00006 0.00000 -0.00139 -0.00139 2.06077 R8 4.36525 0.00442 0.00000 -0.16123 -0.16119 4.20406 R9 2.69803 -0.00288 0.00000 -0.03895 -0.03893 2.65910 R10 2.05517 -0.00015 0.00000 -0.00197 -0.00197 2.05320 R11 2.61056 0.00391 0.00000 0.03381 0.03381 2.64437 R12 2.05524 -0.00015 0.00000 -0.00203 -0.00203 2.05322 R13 2.06208 0.00006 0.00000 -0.00137 -0.00137 2.06072 R14 4.36858 0.00438 0.00000 -0.16727 -0.16726 4.20132 R15 2.04288 -0.00001 0.00000 -0.00003 -0.00003 2.04285 R16 2.04136 -0.00002 0.00000 0.00000 0.00000 2.04136 R17 2.04288 -0.00001 0.00000 -0.00002 -0.00002 2.04286 R18 2.04136 -0.00002 0.00000 0.00000 0.00000 2.04136 R19 2.70723 -0.00069 0.00000 0.00351 0.00351 2.71074 R20 2.69882 -0.00052 0.00000 0.00326 0.00326 2.70208 A1 1.98139 0.00033 0.00000 -0.01378 -0.01461 1.96678 A2 2.17491 -0.00033 0.00000 0.00554 0.00595 2.18085 A3 2.12664 0.00000 0.00000 0.00832 0.00874 2.13538 A4 1.98125 0.00034 0.00000 -0.01371 -0.01453 1.96672 A5 2.17505 -0.00034 0.00000 0.00538 0.00578 2.18083 A6 2.12663 0.00000 0.00000 0.00843 0.00884 2.13547 A7 2.07781 0.00006 0.00000 -0.01687 -0.01804 2.05977 A8 2.03875 0.00005 0.00000 0.00272 0.00201 2.04076 A9 1.50819 -0.00029 0.00000 0.03195 0.03217 1.54036 A10 2.10989 0.00014 0.00000 -0.00797 -0.00836 2.10154 A11 1.59005 -0.00063 0.00000 0.01478 0.01519 1.60524 A12 1.92404 0.00023 0.00000 0.01311 0.01287 1.93691 A13 2.03847 0.00041 0.00000 -0.01211 -0.01290 2.02558 A14 2.12977 0.00004 0.00000 -0.00610 -0.00576 2.12401 A15 2.09482 -0.00031 0.00000 0.02075 0.02113 2.11596 A16 2.03882 0.00039 0.00000 -0.01257 -0.01338 2.02544 A17 2.09465 -0.00030 0.00000 0.02093 0.02133 2.11598 A18 2.12964 0.00004 0.00000 -0.00588 -0.00553 2.12410 A19 2.07824 0.00005 0.00000 -0.01771 -0.01898 2.05925 A20 2.03890 0.00005 0.00000 0.00263 0.00189 2.04079 A21 1.50721 -0.00028 0.00000 0.03414 0.03438 1.54159 A22 2.10995 0.00014 0.00000 -0.00762 -0.00803 2.10192 A23 1.58919 -0.00062 0.00000 0.01606 0.01650 1.60570 A24 1.92417 0.00023 0.00000 0.01151 0.01126 1.93543 A25 2.15363 0.00001 0.00000 -0.00042 -0.00042 2.15320 A26 2.15640 -0.00003 0.00000 -0.00030 -0.00030 2.15610 A27 1.97316 0.00002 0.00000 0.00072 0.00072 1.97388 A28 2.15362 0.00001 0.00000 -0.00044 -0.00044 2.15318 A29 2.15642 -0.00003 0.00000 -0.00029 -0.00029 2.15613 A30 1.97315 0.00002 0.00000 0.00073 0.00073 1.97388 A31 1.23382 -0.00073 0.00000 0.03482 0.03503 1.26885 A32 1.91571 -0.00002 0.00000 0.01701 0.01639 1.93210 A33 2.00873 -0.00012 0.00000 -0.00683 -0.00688 2.00185 A34 1.91526 -0.00001 0.00000 0.01986 0.01934 1.93460 A35 2.00804 -0.00010 0.00000 -0.00978 -0.00993 1.99811 A36 2.16816 0.00043 0.00000 -0.02571 -0.02551 2.14265 D1 0.00123 -0.00001 0.00000 -0.00334 -0.00332 -0.00209 D2 -3.11660 0.00029 0.00000 -0.00811 -0.00795 -3.12455 D3 3.11939 -0.00030 0.00000 0.00073 0.00061 3.11999 D4 0.00155 0.00000 0.00000 -0.00404 -0.00402 -0.00247 D5 0.63476 -0.00133 0.00000 0.07250 0.07211 0.70687 D6 -2.85691 -0.00059 0.00000 0.00286 0.00263 -2.85428 D7 -0.92173 -0.00047 0.00000 0.03381 0.03379 -0.88794 D8 -2.48413 -0.00104 0.00000 0.06859 0.06833 -2.41580 D9 0.30739 -0.00030 0.00000 -0.00105 -0.00115 0.30624 D10 2.24257 -0.00018 0.00000 0.02990 0.03001 2.27258 D11 0.00270 0.00021 0.00000 0.00292 0.00298 0.00568 D12 -3.13853 0.00015 0.00000 0.00208 0.00214 -3.13639 D13 3.11899 -0.00010 0.00000 0.00703 0.00697 3.12596 D14 -0.02223 -0.00016 0.00000 0.00619 0.00613 -0.01610 D15 -0.63696 0.00135 0.00000 -0.06711 -0.06672 -0.70368 D16 2.85660 0.00058 0.00000 0.00044 0.00069 2.85729 D17 0.92108 0.00046 0.00000 -0.03121 -0.03114 0.88994 D18 2.48161 0.00106 0.00000 -0.06252 -0.06226 2.41935 D19 -0.30801 0.00029 0.00000 0.00502 0.00514 -0.30286 D20 -2.24353 0.00017 0.00000 -0.02662 -0.02668 -2.27021 D21 -0.00278 -0.00021 0.00000 -0.00299 -0.00305 -0.00583 D22 3.13844 -0.00015 0.00000 -0.00210 -0.00216 3.13628 D23 -3.11872 0.00010 0.00000 -0.00786 -0.00780 -3.12652 D24 0.02249 0.00016 0.00000 -0.00697 -0.00691 0.01558 D25 0.65684 -0.00136 0.00000 0.07173 0.07144 0.72828 D26 -2.69906 -0.00066 0.00000 0.08761 0.08730 -2.61176 D27 -2.85146 -0.00058 0.00000 0.00346 0.00364 -2.84782 D28 0.07583 0.00013 0.00000 0.01934 0.01950 0.09533 D29 -0.85304 -0.00068 0.00000 0.02673 0.02667 -0.82636 D30 2.07425 0.00002 0.00000 0.04260 0.04253 2.11679 D31 -1.10890 0.00010 0.00000 0.01217 0.01251 -1.09640 D32 -2.93687 0.00030 0.00000 -0.01476 -0.01486 -2.95173 D33 0.79966 -0.00027 0.00000 0.01559 0.01584 0.81550 D34 0.96872 0.00020 0.00000 -0.00605 -0.00597 0.96275 D35 -0.85925 0.00040 0.00000 -0.03298 -0.03333 -0.89258 D36 2.87729 -0.00017 0.00000 -0.00263 -0.00263 2.87465 D37 3.12709 0.00012 0.00000 -0.00455 -0.00442 3.12267 D38 1.29913 0.00033 0.00000 -0.03148 -0.03179 1.26734 D39 -1.24752 -0.00024 0.00000 -0.00112 -0.00109 -1.24861 D40 -0.00048 0.00001 0.00000 0.00010 0.00011 -0.00037 D41 2.93148 0.00073 0.00000 0.01198 0.01215 2.94364 D42 -2.93230 -0.00072 0.00000 -0.01206 -0.01221 -2.94451 D43 -0.00033 0.00001 0.00000 -0.00018 -0.00017 -0.00050 D44 -0.65551 0.00135 0.00000 -0.07351 -0.07318 -0.72868 D45 2.85079 0.00059 0.00000 -0.00294 -0.00310 2.84769 D46 0.85277 0.00068 0.00000 -0.02522 -0.02518 0.82758 D47 2.70024 0.00065 0.00000 -0.08909 -0.08875 2.61149 D48 -0.07665 -0.00011 0.00000 -0.01852 -0.01867 -0.09532 D49 -2.07467 -0.00002 0.00000 -0.04080 -0.04075 -2.11543 D50 1.10935 -0.00010 0.00000 -0.01336 -0.01369 1.09566 D51 2.93792 -0.00032 0.00000 0.00967 0.00981 2.94773 D52 -0.80014 0.00028 0.00000 -0.02067 -0.02088 -0.82102 D53 -0.96877 -0.00019 0.00000 0.00589 0.00578 -0.96299 D54 0.85981 -0.00041 0.00000 0.02892 0.02928 0.88908 D55 -2.87826 0.00019 0.00000 -0.00143 -0.00141 -2.87967 D56 -3.12685 -0.00013 0.00000 0.00387 0.00373 -3.12312 D57 -1.29828 -0.00034 0.00000 0.02690 0.02723 -1.27104 D58 1.24685 0.00025 0.00000 -0.00344 -0.00346 1.24339 Item Value Threshold Converged? Maximum Force 0.004424 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.098931 0.001800 NO RMS Displacement 0.030318 0.001200 NO Predicted change in Energy= 1.097113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240106 -0.128099 -0.743417 2 6 0 -1.238981 -0.118838 0.746377 3 6 0 0.019320 -0.661533 1.322035 4 6 0 0.589949 -1.784831 0.712990 5 6 0 0.589708 -1.792062 -0.694129 6 6 0 0.018438 -0.675274 -1.314283 7 6 0 -2.255495 0.282025 -1.511567 8 6 0 -2.252208 0.303329 1.510865 9 1 0 0.216548 -0.442990 2.372061 10 1 0 1.165990 -2.510864 1.280043 11 1 0 1.165918 -2.523593 -1.253917 12 1 0 0.215008 -0.466930 -2.366475 13 1 0 -3.183115 0.669407 -1.113980 14 1 0 -3.179415 0.688158 1.109828 15 1 0 -2.233342 0.260860 -2.591374 16 1 0 -2.228545 0.295461 2.590816 17 16 0 1.144442 0.724963 -0.004987 18 8 0 2.543229 0.407067 -0.001254 19 8 0 0.656326 2.068903 -0.016257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489824 0.000000 3 C 2.477256 1.486345 0.000000 4 C 2.866179 2.474193 1.399411 0.000000 5 C 2.473746 2.866852 2.380830 1.407137 0.000000 6 C 1.486345 2.477306 2.636354 2.380667 1.399341 7 C 1.337637 2.508447 3.754249 4.161382 3.614585 8 C 2.508440 1.337645 2.475168 3.615919 4.162829 9 H 3.453578 2.206012 1.090511 2.166214 3.370573 10 H 3.944776 3.433726 2.176383 1.086507 2.178562 11 H 3.433358 3.945575 3.378976 2.178585 1.086516 12 H 2.206010 3.453274 3.698820 3.370541 2.166360 13 H 2.132749 2.803911 4.238061 4.857686 4.524301 14 H 2.803875 2.132750 3.478305 4.525623 4.859222 15 H 2.133718 3.503357 4.608695 4.803607 3.972863 16 H 3.503360 2.133738 2.752915 3.974639 4.805327 17 S 2.638003 2.637661 2.224693 2.668711 2.667969 18 O 3.892406 3.891097 3.043536 3.021566 3.022001 19 O 2.991996 2.993328 3.106780 3.922687 3.920587 6 7 8 9 10 6 C 0.000000 7 C 2.475099 0.000000 8 C 3.754325 3.022509 0.000000 9 H 3.698964 4.660387 2.719082 0.000000 10 H 3.378875 5.224929 4.433626 2.523895 0.000000 11 H 2.176381 4.432149 5.226766 4.286948 2.533992 12 H 1.090483 2.719410 4.659852 4.738596 4.287088 13 H 3.478252 1.081027 2.808988 4.994759 5.895777 14 H 4.238105 2.808965 1.081036 3.795431 5.398636 15 H 2.752785 1.080242 4.102502 5.579700 5.850281 16 H 4.608803 4.102494 1.080239 2.563522 4.595265 17 S 2.223242 3.745070 3.743369 2.806324 3.481716 18 O 3.044680 5.032339 5.029262 3.430548 3.471719 19 O 3.101981 3.729289 3.729467 3.493862 4.786901 11 12 13 14 15 11 H 0.000000 12 H 2.524257 0.000000 13 H 5.397122 3.795689 0.000000 14 H 5.897843 4.994099 2.223890 0.000000 15 H 4.593140 2.564113 1.803240 3.844026 0.000000 16 H 5.852471 5.579151 3.844028 1.803245 5.182309 17 S 3.480431 2.803762 4.467740 4.465412 4.279511 18 O 3.472019 3.432018 5.839349 5.836280 5.435598 19 O 4.783566 3.485504 4.231418 4.229354 4.272053 16 17 18 19 16 H 0.000000 17 S 4.277816 0.000000 18 O 5.431492 1.434460 0.000000 19 O 4.273688 1.429881 2.514424 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 1.256220 0.095465 -0.744352 2 6 0 1.255476 0.096435 0.745472 3 6 0 0.009217 0.669687 1.317698 4 6 0 -0.537642 1.800663 0.701103 5 6 0 -0.537792 1.798248 -0.706032 6 6 0 0.009370 0.665347 -1.318652 7 6 0 2.262365 -0.341404 -1.509916 8 6 0 2.259796 -0.341929 1.512591 9 1 0 -0.192205 0.462583 2.369245 10 1 0 -1.097901 2.542645 1.263304 11 1 0 -1.098539 2.538011 -1.270684 12 1 0 -0.191991 0.454026 -2.369343 13 1 0 3.181696 -0.745686 -1.109906 14 1 0 3.178458 -0.749120 1.113979 15 1 0 2.240249 -0.327170 -2.589838 16 1 0 2.236723 -0.326163 2.592469 17 16 0 -1.145635 -0.701636 0.000486 18 8 0 -2.537347 -0.354058 0.002377 19 8 0 -0.686201 -2.055695 -0.001686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4738233 0.9993884 0.9289836 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 347.6618042632 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 2\hnt14_ALTtype2tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000319 0.000126 -0.004416 Ang= -0.51 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) = 0.170765990465E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0005 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 -0.002304374 -0.001050696 -0.000434465 2 6 -0.002233502 -0.001117145 0.000459318 3 6 0.001853764 0.013325432 0.000412918 4 6 0.004747537 -0.007334229 -0.009616809 5 6 0.004807204 -0.007359539 0.009735313 6 6 0.001929903 0.013380032 -0.000608187 7 6 0.000157917 0.000401720 0.000354396 8 6 0.000151764 0.000394828 -0.000356009 9 1 -0.000728085 -0.000763347 0.000586223 10 1 -0.000738407 -0.000449926 -0.000015456 11 1 -0.000753764 -0.000459894 0.000024644 12 1 -0.000754769 -0.000808850 -0.000624733 13 1 0.000045771 0.000151752 -0.000014533 14 1 0.000047355 0.000148468 0.000014222 15 1 -0.000000923 -0.000095897 0.000021945 16 1 -0.000001150 -0.000094973 -0.000022312 17 16 -0.005078866 -0.007369523 0.000044465 18 8 -0.001480685 0.000082481 -0.000019721 19 8 0.000333308 -0.000980694 0.000058781 ------------------------------------------------------------------- Cartesian Forces: Max 0.013380032 RMS 0.003762403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009361794 RMS 0.001618022 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.04790 0.00164 0.00321 0.00952 0.01032 Eigenvalues --- 0.01346 0.01367 0.01474 0.01704 0.01764 Eigenvalues --- 0.01778 0.01930 0.02020 0.02322 0.02657 Eigenvalues --- 0.04132 0.04267 0.04440 0.04448 0.04738 Eigenvalues --- 0.04828 0.06981 0.08502 0.08567 0.09181 Eigenvalues --- 0.10115 0.10361 0.10675 0.10737 0.11098 Eigenvalues --- 0.13454 0.14616 0.16662 0.25890 0.25983 Eigenvalues --- 0.26659 0.26826 0.26895 0.27367 0.27926 Eigenvalues --- 0.28027 0.33452 0.33806 0.36461 0.39588 Eigenvalues --- 0.49323 0.52752 0.53335 0.60324 0.75785 Eigenvalues --- 0.76417 Eigenvectors required to have negative eigenvalues: R14 R8 D44 D25 D5 1 -0.54813 -0.54736 -0.17965 0.17945 0.17315 D15 D47 D26 D8 D18 1 -0.17232 -0.16833 0.16801 0.13159 -0.13030 RFO step: Lambda0=2.253588930D-03 Lambda=-7.33507855D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02534044 RMS(Int)= 0.00041404 Iteration 2 RMS(Cart)= 0.00053259 RMS(Int)= 0.00019494 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00019494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81536 -0.00011 0.00000 -0.00101 -0.00090 2.81446 R2 2.80879 0.00148 0.00000 -0.00280 -0.00275 2.80604 R3 2.52777 -0.00022 0.00000 0.00129 0.00129 2.52906 R4 2.80879 0.00141 0.00000 -0.00295 -0.00291 2.80587 R5 2.52778 -0.00022 0.00000 0.00133 0.00133 2.52911 R6 2.64450 0.00927 0.00000 -0.00842 -0.00835 2.63616 R7 2.06077 0.00028 0.00000 0.00030 0.00030 2.06106 R8 4.20406 -0.00533 0.00000 0.10225 0.10208 4.30614 R9 2.65910 -0.00645 0.00000 0.00789 0.00806 2.66716 R10 2.05320 -0.00010 0.00000 0.00067 0.00067 2.05387 R11 2.64437 0.00936 0.00000 -0.00833 -0.00825 2.63612 R12 2.05322 -0.00010 0.00000 0.00062 0.00062 2.05384 R13 2.06072 0.00031 0.00000 0.00032 0.00032 2.06104 R14 4.20132 -0.00529 0.00000 0.10211 0.10195 4.30327 R15 2.04285 0.00001 0.00000 -0.00001 -0.00001 2.04284 R16 2.04136 -0.00002 0.00000 -0.00004 -0.00004 2.04133 R17 2.04286 0.00001 0.00000 -0.00001 -0.00001 2.04285 R18 2.04136 -0.00002 0.00000 -0.00004 -0.00004 2.04132 R19 2.71074 -0.00146 0.00000 -0.00432 -0.00432 2.70642 R20 2.70208 -0.00104 0.00000 -0.00363 -0.00363 2.69845 A1 1.96678 -0.00022 0.00000 0.01178 0.01130 1.97808 A2 2.18085 -0.00020 0.00000 -0.00591 -0.00568 2.17517 A3 2.13538 0.00043 0.00000 -0.00581 -0.00557 2.12981 A4 1.96672 -0.00020 0.00000 0.01183 0.01133 1.97805 A5 2.18083 -0.00021 0.00000 -0.00601 -0.00577 2.17507 A6 2.13547 0.00042 0.00000 -0.00575 -0.00551 2.12996 A7 2.05977 0.00022 0.00000 0.01575 0.01489 2.07467 A8 2.04076 -0.00022 0.00000 -0.00231 -0.00215 2.03861 A9 1.54036 0.00011 0.00000 -0.02317 -0.02284 1.51753 A10 2.10154 -0.00031 0.00000 -0.00073 -0.00057 2.10096 A11 1.60524 -0.00035 0.00000 -0.02181 -0.02150 1.58373 A12 1.93691 0.00102 0.00000 0.01705 0.01677 1.95367 A13 2.02558 -0.00036 0.00000 0.01220 0.01168 2.03726 A14 2.12401 0.00032 0.00000 -0.00132 -0.00113 2.12288 A15 2.11596 0.00006 0.00000 -0.00770 -0.00749 2.10846 A16 2.02544 -0.00041 0.00000 0.01196 0.01144 2.03688 A17 2.11598 0.00008 0.00000 -0.00759 -0.00739 2.10859 A18 2.12410 0.00035 0.00000 -0.00119 -0.00101 2.12310 A19 2.05925 0.00020 0.00000 0.01530 0.01447 2.07373 A20 2.04079 -0.00022 0.00000 -0.00243 -0.00227 2.03852 A21 1.54159 0.00009 0.00000 -0.02251 -0.02219 1.51941 A22 2.10192 -0.00029 0.00000 -0.00061 -0.00044 2.10148 A23 1.60570 -0.00036 0.00000 -0.02173 -0.02143 1.58426 A24 1.93543 0.00105 0.00000 0.01727 0.01699 1.95242 A25 2.15320 0.00005 0.00000 0.00054 0.00054 2.15374 A26 2.15610 -0.00006 0.00000 -0.00012 -0.00012 2.15598 A27 1.97388 0.00001 0.00000 -0.00042 -0.00042 1.97346 A28 2.15318 0.00005 0.00000 0.00054 0.00054 2.15372 A29 2.15613 -0.00006 0.00000 -0.00012 -0.00012 2.15600 A30 1.97388 0.00001 0.00000 -0.00042 -0.00042 1.97346 A31 1.26885 0.00183 0.00000 -0.01866 -0.01884 1.25001 A32 1.93210 -0.00031 0.00000 -0.00946 -0.00960 1.92250 A33 2.00185 -0.00063 0.00000 -0.00088 -0.00088 2.00097 A34 1.93460 -0.00033 0.00000 -0.00952 -0.00966 1.92494 A35 1.99811 -0.00059 0.00000 -0.00003 -0.00005 1.99806 A36 2.14265 0.00048 0.00000 0.02038 0.02042 2.16307 D1 -0.00209 0.00000 0.00000 -0.00163 -0.00163 -0.00373 D2 -3.12455 -0.00051 0.00000 -0.00569 -0.00560 -3.13015 D3 3.11999 0.00052 0.00000 0.00162 0.00151 3.12150 D4 -0.00247 0.00000 0.00000 -0.00244 -0.00245 -0.00492 D5 0.70687 0.00066 0.00000 -0.05445 -0.05471 0.65216 D6 -2.85428 -0.00018 0.00000 -0.02470 -0.02485 -2.87912 D7 -0.88794 0.00102 0.00000 -0.01764 -0.01779 -0.90573 D8 -2.41580 0.00017 0.00000 -0.05759 -0.05776 -2.47355 D9 0.30624 -0.00067 0.00000 -0.02784 -0.02789 0.27835 D10 2.27258 0.00053 0.00000 -0.02078 -0.02084 2.25174 D11 0.00568 -0.00014 0.00000 -0.00168 -0.00161 0.00407 D12 -3.13639 -0.00020 0.00000 -0.00206 -0.00199 -3.13838 D13 3.12596 0.00041 0.00000 0.00205 0.00198 3.12794 D14 -0.01610 0.00035 0.00000 0.00166 0.00159 -0.01451 D15 -0.70368 -0.00067 0.00000 0.05704 0.05730 -0.64638 D16 2.85729 0.00016 0.00000 0.02623 0.02636 2.88366 D17 0.88994 -0.00101 0.00000 0.01974 0.01988 0.90982 D18 2.41935 -0.00017 0.00000 0.06097 0.06114 2.48049 D19 -0.30286 0.00065 0.00000 0.03016 0.03020 -0.27266 D20 -2.27021 -0.00052 0.00000 0.02367 0.02371 -2.24650 D21 -0.00583 0.00015 0.00000 0.00187 0.00180 -0.00403 D22 3.13628 0.00020 0.00000 0.00228 0.00221 3.13848 D23 -3.12652 -0.00041 0.00000 -0.00274 -0.00267 -3.12919 D24 0.01558 -0.00035 0.00000 -0.00233 -0.00226 0.01332 D25 0.72828 0.00061 0.00000 -0.05794 -0.05823 0.67005 D26 -2.61176 0.00071 0.00000 -0.04102 -0.04114 -2.65290 D27 -2.84782 -0.00022 0.00000 -0.02621 -0.02636 -2.87418 D28 0.09533 -0.00012 0.00000 -0.00929 -0.00927 0.08606 D29 -0.82636 0.00067 0.00000 -0.02051 -0.02069 -0.84705 D30 2.11679 0.00077 0.00000 -0.00359 -0.00360 2.11318 D31 -1.09640 0.00012 0.00000 -0.00683 -0.00679 -1.10319 D32 -2.95173 -0.00015 0.00000 0.00718 0.00712 -2.94461 D33 0.81550 0.00026 0.00000 -0.01376 -0.01373 0.80177 D34 0.96275 0.00034 0.00000 0.00876 0.00876 0.97152 D35 -0.89258 0.00008 0.00000 0.02276 0.02268 -0.86990 D36 2.87465 0.00048 0.00000 0.00183 0.00182 2.87648 D37 3.12267 0.00013 0.00000 0.00246 0.00249 3.12517 D38 1.26734 -0.00013 0.00000 0.01646 0.01641 1.28375 D39 -1.24861 0.00027 0.00000 -0.00447 -0.00445 -1.25306 D40 -0.00037 0.00001 0.00000 0.00000 0.00000 -0.00038 D41 2.94364 0.00014 0.00000 0.01756 0.01764 2.96128 D42 -2.94451 -0.00012 0.00000 -0.01761 -0.01769 -2.96221 D43 -0.00050 0.00001 0.00000 -0.00005 -0.00005 -0.00055 D44 -0.72868 -0.00060 0.00000 0.05716 0.05743 -0.67125 D45 2.84769 0.00024 0.00000 0.02660 0.02674 2.87443 D46 0.82758 -0.00069 0.00000 0.02054 0.02072 0.84830 D47 2.61149 -0.00070 0.00000 0.04029 0.04040 2.65189 D48 -0.09532 0.00014 0.00000 0.00972 0.00970 -0.08562 D49 -2.11543 -0.00079 0.00000 0.00367 0.00368 -2.11175 D50 1.09566 -0.00013 0.00000 0.00628 0.00625 1.10191 D51 2.94773 0.00016 0.00000 -0.00772 -0.00767 2.94006 D52 -0.82102 -0.00021 0.00000 0.01419 0.01417 -0.80685 D53 -0.96299 -0.00034 0.00000 -0.00881 -0.00881 -0.97180 D54 0.88908 -0.00005 0.00000 -0.02281 -0.02273 0.86635 D55 -2.87967 -0.00042 0.00000 -0.00090 -0.00089 -2.88057 D56 -3.12312 -0.00015 0.00000 -0.00279 -0.00282 -3.12593 D57 -1.27104 0.00014 0.00000 -0.01679 -0.01674 -1.28778 D58 1.24339 -0.00023 0.00000 0.00512 0.00510 1.24849 Item Value Threshold Converged? Maximum Force 0.009362 0.000450 NO RMS Force 0.001618 0.000300 NO Maximum Displacement 0.095301 0.001800 NO RMS Displacement 0.025275 0.001200 NO Predicted change in Energy= 8.054351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241793 -0.140425 -0.743231 2 6 0 -1.240477 -0.130839 0.746086 3 6 0 0.000209 -0.693396 1.336741 4 6 0 0.607920 -1.784079 0.714562 5 6 0 0.608091 -1.790708 -0.696825 6 6 0 0.000011 -0.705954 -1.328892 7 6 0 -2.253186 0.291923 -1.505637 8 6 0 -2.248457 0.316309 1.504513 9 1 0 0.175946 -0.493421 2.394419 10 1 0 1.201489 -2.501898 1.274629 11 1 0 1.202139 -2.513363 -1.250093 12 1 0 0.175210 -0.515197 -2.388347 13 1 0 -3.171468 0.695935 -1.102964 14 1 0 -3.165440 0.719577 1.098134 15 1 0 -2.236265 0.274087 -2.585580 16 1 0 -2.229768 0.312430 2.584564 17 16 0 1.147165 0.748363 -0.004280 18 8 0 2.541746 0.422403 -0.000327 19 8 0 0.640598 2.083413 -0.014097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489348 0.000000 3 C 2.484880 1.484805 0.000000 4 C 2.871967 2.480074 1.394994 0.000000 5 C 2.479447 2.873040 2.389352 1.411403 0.000000 6 C 1.484891 2.484975 2.665663 2.389061 1.394977 7 C 1.338321 2.504907 3.758690 4.174325 3.630211 8 C 2.504861 1.338349 2.470658 3.632429 4.176754 9 H 3.461132 2.203343 1.090668 2.162017 3.380161 10 H 3.951954 3.444485 2.172006 1.086860 2.178198 11 H 3.443915 3.953166 3.383582 2.178261 1.086844 12 H 2.203352 3.460718 3.733452 3.380139 2.162304 13 H 2.133671 2.798440 4.235792 4.872129 4.542401 14 H 2.798329 2.133689 3.474876 4.544631 4.874725 15 H 2.134255 3.500793 4.617623 4.818337 3.990129 16 H 3.500770 2.134288 2.746188 3.993086 4.821218 17 S 2.653887 2.652712 2.278709 2.687151 2.686466 18 O 3.896647 3.894666 3.080937 3.019820 3.020264 19 O 3.003413 3.003203 3.153653 3.935670 3.933953 6 7 8 9 10 6 C 0.000000 7 C 2.470606 0.000000 8 C 3.758832 3.010252 0.000000 9 H 3.733519 4.661317 2.706534 0.000000 10 H 3.383384 5.241192 4.460635 2.517865 0.000000 11 H 2.172107 4.458049 5.244188 4.291352 2.524749 12 H 1.090655 2.706978 4.660464 4.782815 4.291576 13 H 3.474855 1.081024 2.791953 4.985121 5.916236 14 H 4.235880 2.791903 1.081031 3.783726 5.429468 15 H 2.746029 1.080223 4.090329 5.586431 5.867321 16 H 4.617809 4.090319 1.080219 2.544212 4.627083 17 S 2.277191 3.744969 3.740772 2.870374 3.493244 18 O 3.081995 5.027361 5.022135 3.488631 3.460251 19 O 3.149540 3.715927 3.711532 3.557657 4.795883 11 12 13 14 15 11 H 0.000000 12 H 2.518506 0.000000 13 H 5.426756 3.784086 0.000000 14 H 5.919613 4.983991 2.201233 0.000000 15 H 4.623421 2.545011 1.802973 3.825124 0.000000 16 H 5.870919 5.585582 3.825145 1.802976 5.170290 17 S 3.491981 2.867935 4.456506 4.451372 4.282014 18 O 3.460518 3.490304 5.825070 5.819528 5.434604 19 O 4.793054 3.550552 4.200306 4.193213 4.261751 16 17 18 19 16 H 0.000000 17 S 4.277363 0.000000 18 O 5.427809 1.432174 0.000000 19 O 4.257748 1.427958 2.524581 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 1.257743 0.117154 -0.743002 2 6 0 1.255895 0.107640 0.746314 3 6 0 0.026628 0.695030 1.336672 4 6 0 -0.558905 1.797683 0.714326 5 6 0 -0.558621 1.804272 -0.697061 6 6 0 0.027685 0.707501 -1.328962 7 6 0 2.260418 -0.335451 -1.505166 8 6 0 2.254515 -0.359647 1.504983 9 1 0 -0.153333 0.498657 2.394314 10 1 0 -1.138060 2.527300 1.274240 11 1 0 -1.137904 2.538700 -1.250483 12 1 0 -0.151070 0.520270 -2.388451 13 1 0 3.170306 -0.757819 -1.102274 14 1 0 3.163303 -0.781269 1.098824 15 1 0 2.244105 -0.317311 -2.585114 16 1 0 2.235662 -0.355361 2.585029 17 16 0 -1.148759 -0.723434 -0.004574 18 8 0 -2.536510 -0.369521 -0.000948 19 8 0 -0.669115 -2.068393 -0.014242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4564062 0.9979727 0.9229364 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 347.0270191993 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 2\hnt14_ALTtype2tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003306 0.000241 -0.002306 Ang= -0.46 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) = 0.177744403085E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0005 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 0.000075361 -0.000239432 0.000160166 2 6 0.000104644 -0.000293230 -0.000144329 3 6 -0.000556486 0.000243778 0.000265105 4 6 0.000075787 -0.000643997 0.000022495 5 6 0.000117492 -0.000687644 0.000029916 6 6 -0.000547442 0.000266456 -0.000317389 7 6 0.000073245 0.000290659 -0.000048138 8 6 0.000061444 0.000265277 0.000045429 9 1 -0.000033027 0.000063413 -0.000019857 10 1 0.000297196 0.000137759 -0.000029762 11 1 0.000288383 0.000131760 0.000030857 12 1 -0.000033043 0.000035824 0.000001896 13 1 0.000002451 0.000000631 -0.000005764 14 1 0.000002501 -0.000002536 0.000006857 15 1 -0.000011128 -0.000000379 0.000003508 16 1 -0.000010547 0.000001061 -0.000004186 17 16 -0.000012010 0.000475872 0.000004486 18 8 -0.000028491 -0.000105198 -0.000021534 19 8 0.000133671 0.000059926 0.000020244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687644 RMS 0.000216548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679811 RMS 0.000119484 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05134 0.00165 0.00321 0.00953 0.01032 Eigenvalues --- 0.01270 0.01383 0.01476 0.01699 0.01765 Eigenvalues --- 0.01771 0.01930 0.02197 0.02324 0.02659 Eigenvalues --- 0.04131 0.04279 0.04441 0.04449 0.04750 Eigenvalues --- 0.04854 0.06976 0.08502 0.08568 0.09230 Eigenvalues --- 0.10113 0.10367 0.10675 0.10737 0.11156 Eigenvalues --- 0.13482 0.14617 0.16664 0.25890 0.25989 Eigenvalues --- 0.26659 0.26826 0.26895 0.27373 0.27926 Eigenvalues --- 0.28026 0.33495 0.33835 0.36422 0.39603 Eigenvalues --- 0.49323 0.52752 0.53397 0.60205 0.75785 Eigenvalues --- 0.76419 Eigenvectors required to have negative eigenvalues: R14 R8 D44 D25 D47 1 -0.54548 -0.54396 -0.18141 0.18092 -0.17524 D5 D26 D15 D8 D18 1 0.17518 0.17474 -0.17307 0.13714 -0.13458 RFO step: Lambda0=2.137209642D-06 Lambda=-2.21123931D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00413577 RMS(Int)= 0.00001125 Iteration 2 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81446 -0.00002 0.00000 -0.00025 -0.00025 2.81421 R2 2.80604 -0.00007 0.00000 -0.00045 -0.00045 2.80558 R3 2.52906 0.00007 0.00000 0.00016 0.00016 2.52922 R4 2.80587 -0.00011 0.00000 -0.00045 -0.00045 2.80543 R5 2.52911 0.00008 0.00000 0.00012 0.00012 2.52923 R6 2.63616 0.00062 0.00000 0.00199 0.00199 2.63815 R7 2.06106 -0.00001 0.00000 0.00001 0.00001 2.06107 R8 4.30614 0.00018 0.00000 -0.00774 -0.00774 4.29839 R9 2.66716 0.00012 0.00000 -0.00073 -0.00074 2.66643 R10 2.05387 0.00006 0.00000 0.00005 0.00005 2.05392 R11 2.63612 0.00068 0.00000 0.00211 0.00211 2.63823 R12 2.05384 0.00005 0.00000 0.00004 0.00004 2.05388 R13 2.06104 0.00000 0.00000 0.00005 0.00005 2.06109 R14 4.30327 0.00019 0.00000 -0.00515 -0.00515 4.29812 R15 2.04284 0.00000 0.00000 -0.00001 -0.00001 2.04283 R16 2.04133 0.00000 0.00000 -0.00003 -0.00003 2.04130 R17 2.04285 -0.00001 0.00000 -0.00003 -0.00003 2.04283 R18 2.04132 0.00000 0.00000 -0.00002 -0.00002 2.04130 R19 2.70642 0.00000 0.00000 0.00062 0.00062 2.70704 R20 2.69845 0.00001 0.00000 0.00028 0.00028 2.69873 A1 1.97808 0.00004 0.00000 -0.00066 -0.00067 1.97741 A2 2.17517 -0.00002 0.00000 0.00017 0.00015 2.17533 A3 2.12981 -0.00002 0.00000 0.00062 0.00060 2.13042 A4 1.97805 0.00006 0.00000 -0.00065 -0.00065 1.97740 A5 2.17507 -0.00003 0.00000 0.00025 0.00023 2.17530 A6 2.12996 -0.00003 0.00000 0.00051 0.00050 2.13046 A7 2.07467 0.00013 0.00000 0.00066 0.00066 2.07532 A8 2.03861 0.00000 0.00000 -0.00030 -0.00030 2.03831 A9 1.51753 -0.00014 0.00000 0.00091 0.00091 1.51844 A10 2.10096 -0.00008 0.00000 -0.00069 -0.00069 2.10027 A11 1.58373 0.00009 0.00000 0.00116 0.00116 1.58489 A12 1.95367 -0.00006 0.00000 -0.00104 -0.00104 1.95263 A13 2.03726 -0.00010 0.00000 -0.00121 -0.00121 2.03605 A14 2.12288 0.00006 0.00000 -0.00024 -0.00025 2.12263 A15 2.10846 0.00002 0.00000 0.00054 0.00053 2.10899 A16 2.03688 -0.00012 0.00000 -0.00096 -0.00096 2.03592 A17 2.10859 0.00003 0.00000 0.00046 0.00045 2.10904 A18 2.12310 0.00007 0.00000 -0.00039 -0.00040 2.12270 A19 2.07373 0.00012 0.00000 0.00141 0.00141 2.07513 A20 2.03852 0.00000 0.00000 -0.00031 -0.00031 2.03821 A21 1.51941 -0.00015 0.00000 -0.00084 -0.00084 1.51856 A22 2.10148 -0.00007 0.00000 -0.00115 -0.00116 2.10032 A23 1.58426 0.00008 0.00000 0.00080 0.00080 1.58506 A24 1.95242 -0.00005 0.00000 0.00048 0.00048 1.95290 A25 2.15374 0.00000 0.00000 -0.00002 -0.00002 2.15372 A26 2.15598 0.00001 0.00000 0.00009 0.00009 2.15607 A27 1.97346 -0.00001 0.00000 -0.00006 -0.00006 1.97340 A28 2.15372 0.00000 0.00000 0.00001 0.00001 2.15373 A29 2.15600 0.00001 0.00000 0.00006 0.00006 2.15606 A30 1.97346 -0.00001 0.00000 -0.00006 -0.00006 1.97340 A31 1.25001 -0.00001 0.00000 0.00102 0.00101 1.25102 A32 1.92250 -0.00004 0.00000 -0.00144 -0.00144 1.92106 A33 2.00097 0.00006 0.00000 0.00265 0.00263 2.00360 A34 1.92494 -0.00006 0.00000 -0.00557 -0.00557 1.91937 A35 1.99806 0.00007 0.00000 0.00841 0.00841 2.00647 A36 2.16307 -0.00001 0.00000 -0.00314 -0.00313 2.15994 D1 -0.00373 0.00001 0.00000 0.00343 0.00343 -0.00030 D2 -3.13015 -0.00010 0.00000 -0.00455 -0.00454 -3.13470 D3 3.12150 0.00011 0.00000 0.01190 0.01189 3.13340 D4 -0.00492 0.00001 0.00000 0.00392 0.00392 -0.00100 D5 0.65216 -0.00007 0.00000 -0.00111 -0.00111 0.65105 D6 -2.87912 0.00007 0.00000 -0.00154 -0.00154 -2.88066 D7 -0.90573 -0.00007 0.00000 -0.00148 -0.00148 -0.90721 D8 -2.47355 -0.00017 0.00000 -0.00932 -0.00932 -2.48288 D9 0.27835 -0.00003 0.00000 -0.00975 -0.00975 0.26860 D10 2.25174 -0.00017 0.00000 -0.00969 -0.00969 2.24205 D11 0.00407 -0.00006 0.00000 -0.00459 -0.00460 -0.00053 D12 -3.13838 -0.00005 0.00000 -0.00312 -0.00312 -3.14150 D13 3.12794 0.00006 0.00000 0.00456 0.00456 3.13250 D14 -0.01451 0.00006 0.00000 0.00604 0.00604 -0.00847 D15 -0.64638 0.00004 0.00000 -0.00409 -0.00409 -0.65047 D16 2.88366 -0.00009 0.00000 -0.00304 -0.00304 2.88062 D17 0.90982 0.00006 0.00000 -0.00230 -0.00230 0.90752 D18 2.48049 0.00015 0.00000 0.00366 0.00365 2.48414 D19 -0.27266 0.00002 0.00000 0.00470 0.00470 -0.26796 D20 -2.24650 0.00016 0.00000 0.00544 0.00545 -2.24106 D21 -0.00403 0.00006 0.00000 0.00489 0.00489 0.00086 D22 3.13848 0.00006 0.00000 0.00331 0.00332 -3.14138 D23 -3.12919 -0.00006 0.00000 -0.00374 -0.00374 -3.13293 D24 0.01332 -0.00006 0.00000 -0.00532 -0.00532 0.00800 D25 0.67005 -0.00011 0.00000 0.00169 0.00169 0.67174 D26 -2.65290 -0.00024 0.00000 -0.00388 -0.00388 -2.65678 D27 -2.87418 0.00004 0.00000 0.00071 0.00071 -2.87347 D28 0.08606 -0.00008 0.00000 -0.00486 -0.00486 0.08119 D29 -0.84705 0.00000 0.00000 0.00002 0.00002 -0.84703 D30 2.11318 -0.00012 0.00000 -0.00556 -0.00556 2.10763 D31 -1.10319 -0.00005 0.00000 -0.00009 -0.00009 -1.10328 D32 -2.94461 0.00000 0.00000 0.00536 0.00535 -2.93925 D33 0.80177 0.00001 0.00000 0.00917 0.00918 0.81095 D34 0.97152 0.00008 0.00000 0.00050 0.00050 0.97201 D35 -0.86990 0.00013 0.00000 0.00594 0.00594 -0.86396 D36 2.87648 0.00014 0.00000 0.00976 0.00976 2.88624 D37 3.12517 0.00002 0.00000 0.00000 0.00000 3.12517 D38 1.28375 0.00007 0.00000 0.00545 0.00544 1.28919 D39 -1.25306 0.00008 0.00000 0.00926 0.00927 -1.24379 D40 -0.00038 0.00000 0.00000 0.00064 0.00064 0.00026 D41 2.96128 -0.00011 0.00000 -0.00484 -0.00484 2.95644 D42 -2.96221 0.00012 0.00000 0.00626 0.00626 -2.95595 D43 -0.00055 0.00001 0.00000 0.00077 0.00077 0.00022 D44 -0.67125 0.00012 0.00000 -0.00100 -0.00100 -0.67225 D45 2.87443 -0.00003 0.00000 -0.00078 -0.00078 2.87365 D46 0.84830 0.00000 0.00000 -0.00154 -0.00154 0.84676 D47 2.65189 0.00024 0.00000 0.00444 0.00444 2.65633 D48 -0.08562 0.00009 0.00000 0.00466 0.00466 -0.08096 D49 -2.11175 0.00012 0.00000 0.00390 0.00390 -2.10785 D50 1.10191 0.00005 0.00000 0.00122 0.00123 1.10313 D51 2.94006 0.00001 0.00000 0.00130 0.00130 2.94137 D52 -0.80685 0.00000 0.00000 -0.00049 -0.00050 -0.80735 D53 -0.97180 -0.00007 0.00000 -0.00016 -0.00015 -0.97196 D54 0.86635 -0.00010 0.00000 -0.00008 -0.00008 0.86628 D55 -2.88057 -0.00011 0.00000 -0.00187 -0.00188 -2.88244 D56 -3.12593 -0.00002 0.00000 0.00060 0.00060 -3.12533 D57 -1.28778 -0.00005 0.00000 0.00068 0.00068 -1.28709 D58 1.24849 -0.00006 0.00000 -0.00111 -0.00112 1.24737 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.014846 0.001800 NO RMS Displacement 0.004136 0.001200 NO Predicted change in Energy=-1.000403D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244016 -0.144532 -0.743297 2 6 0 -1.243087 -0.135541 0.745891 3 6 0 -0.000151 -0.693449 1.335632 4 6 0 0.610081 -1.785220 0.715469 5 6 0 0.609200 -1.793700 -0.695518 6 6 0 -0.001585 -0.709189 -1.327859 7 6 0 -2.251681 0.296069 -1.506061 8 6 0 -2.249382 0.315266 1.504503 9 1 0 0.176340 -0.490838 2.392687 10 1 0 1.209345 -2.497563 1.276512 11 1 0 1.207584 -2.512838 -1.248743 12 1 0 0.173403 -0.519278 -2.387528 13 1 0 -3.168595 0.703390 -1.103615 14 1 0 -3.166506 0.718343 1.098290 15 1 0 -2.233361 0.281065 -2.586011 16 1 0 -2.229632 0.313536 2.584532 17 16 0 1.140466 0.746848 -0.005410 18 8 0 2.534768 0.418232 -0.006192 19 8 0 0.640477 2.084559 -0.009906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489215 0.000000 3 C 2.484041 1.484569 0.000000 4 C 2.873592 2.481249 1.396048 0.000000 5 C 2.481219 2.873694 2.389024 1.411013 0.000000 6 C 1.484650 2.484117 2.663539 2.388968 1.396093 7 C 1.338405 2.504962 3.758159 4.178114 3.634385 8 C 2.504951 1.338413 2.470843 3.634713 4.178435 9 H 3.460019 2.202940 1.090671 2.162548 3.379620 10 H 3.954158 3.446031 2.172833 1.086885 2.178188 11 H 3.445968 3.954224 3.383459 2.178203 1.086868 12 H 2.202955 3.460060 3.731271 3.379628 2.162630 13 H 2.133730 2.798581 4.235578 4.876539 4.546837 14 H 2.798564 2.133740 3.474952 4.547195 4.876891 15 H 2.134369 3.500824 4.616946 4.822288 3.994842 16 H 3.500816 2.134373 2.746700 3.995265 4.822670 17 S 2.650432 2.650356 2.274611 2.685580 2.685680 18 O 3.890917 3.891591 3.076059 3.013372 3.012578 19 O 3.009655 3.007971 3.152492 3.937293 3.938519 6 7 8 9 10 6 C 0.000000 7 C 2.470877 0.000000 8 C 3.758241 3.010626 0.000000 9 H 3.731193 4.659908 2.706067 0.000000 10 H 3.383398 5.246503 4.463942 2.517915 0.000000 11 H 2.172901 4.463483 5.246823 4.290916 2.525302 12 H 1.090681 2.706069 4.659857 4.780301 4.290918 13 H 3.474998 1.081019 2.792468 4.983863 5.922623 14 H 4.235655 2.792466 1.081017 3.783147 5.433405 15 H 2.746702 1.080209 4.090688 5.584794 5.872996 16 H 4.617030 4.090690 1.080211 2.544116 4.630309 17 S 2.274466 3.736552 3.735930 2.865707 3.489165 18 O 3.074243 5.017432 5.018057 3.484711 3.450208 19 O 3.155040 3.715072 3.711485 3.552541 4.793154 11 12 13 14 15 11 H 0.000000 12 H 2.518063 0.000000 13 H 5.432874 3.783160 0.000000 14 H 5.922985 4.983737 2.201957 0.000000 15 H 4.629717 2.544103 1.802918 3.825708 0.000000 16 H 5.873402 5.584760 3.825712 1.802919 5.170646 17 S 3.489403 2.865794 4.447016 4.446232 4.273074 18 O 3.449134 3.482202 5.814980 5.815021 5.423037 19 O 4.795038 3.556855 4.196767 4.193777 4.260029 16 17 18 19 16 H 0.000000 17 S 4.272368 0.000000 18 O 5.424235 1.432503 0.000000 19 O 4.255016 1.428104 2.522895 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 1.256971 0.123192 -0.744296 2 6 0 1.257139 0.115828 0.744901 3 6 0 0.024327 0.695348 1.335051 4 6 0 -0.567844 1.796628 0.714194 5 6 0 -0.568003 1.803567 -0.696803 6 6 0 0.023793 0.708183 -1.328457 7 6 0 2.256389 -0.335239 -1.507404 8 6 0 2.256290 -0.351140 1.503180 9 1 0 -0.154683 0.496898 2.392471 10 1 0 -1.154485 2.519627 1.274948 11 1 0 -1.154584 2.532140 -1.250323 12 1 0 -0.155276 0.520118 -2.387773 13 1 0 3.166608 -0.757598 -1.105265 14 1 0 3.166114 -0.770134 1.096656 15 1 0 2.237419 -0.321095 -2.587354 16 1 0 2.237479 -0.347909 2.583223 17 16 0 -1.141648 -0.726869 -0.003477 18 8 0 -2.530183 -0.374682 -0.003474 19 8 0 -0.664393 -2.072862 -0.006919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4553725 0.9999526 0.9239761 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 347.0854636499 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 2\hnt14_ALTtype2tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000592 -0.000387 -0.001625 Ang= 0.20 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) = 0.177634305459E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0005 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 -0.000045632 -0.000033905 0.000008631 2 6 -0.000054933 0.000025305 -0.000020174 3 6 -0.000090084 0.000286490 0.000144781 4 6 0.000135687 -0.000274670 -0.000325935 5 6 0.000127545 -0.000221836 0.000319458 6 6 -0.000174067 0.000281851 -0.000140276 7 6 0.000021563 0.000044212 0.000013095 8 6 0.000012847 0.000022881 -0.000016455 9 1 -0.000048464 -0.000003005 0.000024479 10 1 0.000053208 0.000024383 -0.000023591 11 1 0.000060246 0.000031147 0.000019641 12 1 -0.000031010 -0.000000886 -0.000011084 13 1 -0.000001804 -0.000001762 -0.000000881 14 1 -0.000002221 -0.000001707 0.000000774 15 1 0.000000829 0.000001700 0.000000344 16 1 0.000002067 0.000002024 -0.000000217 17 16 0.000142401 -0.000078792 0.000034285 18 8 -0.000037372 -0.000017614 0.000008074 19 8 -0.000070804 -0.000085816 -0.000034950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325935 RMS 0.000108836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335803 RMS 0.000054166 Search for a saddle point. Step number 5 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05215 0.00183 0.00343 0.00948 0.01023 Eigenvalues --- 0.01114 0.01471 0.01499 0.01668 0.01766 Eigenvalues --- 0.01784 0.01931 0.02213 0.02324 0.02659 Eigenvalues --- 0.04122 0.04281 0.04441 0.04450 0.04752 Eigenvalues --- 0.04912 0.06923 0.08502 0.08568 0.09256 Eigenvalues --- 0.10106 0.10366 0.10675 0.10737 0.11155 Eigenvalues --- 0.13482 0.14615 0.16663 0.25890 0.25990 Eigenvalues --- 0.26656 0.26826 0.26895 0.27373 0.27926 Eigenvalues --- 0.28026 0.33504 0.33836 0.36329 0.39602 Eigenvalues --- 0.49323 0.52748 0.53396 0.60033 0.75785 Eigenvalues --- 0.76419 Eigenvectors required to have negative eigenvalues: R8 R14 D25 D44 D15 1 -0.54884 -0.54775 0.17935 -0.17921 -0.17426 D5 D26 D47 R9 D18 1 0.17088 0.16883 -0.16881 -0.13219 -0.12594 RFO step: Lambda0=2.891185104D-07 Lambda=-3.38582292D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240172 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81421 0.00000 0.00000 -0.00012 -0.00012 2.81408 R2 2.80558 0.00003 0.00000 -0.00016 -0.00016 2.80543 R3 2.52922 -0.00001 0.00000 0.00005 0.00005 2.52927 R4 2.80543 0.00007 0.00000 0.00003 0.00003 2.80546 R5 2.52923 -0.00001 0.00000 0.00001 0.00001 2.52924 R6 2.63815 0.00034 0.00000 0.00052 0.00052 2.63867 R7 2.06107 0.00002 0.00000 0.00002 0.00002 2.06109 R8 4.29839 -0.00006 0.00000 -0.00041 -0.00041 4.29798 R9 2.66643 -0.00019 0.00000 -0.00041 -0.00041 2.66602 R10 2.05392 0.00000 0.00000 0.00001 0.00001 2.05392 R11 2.63823 0.00031 0.00000 0.00047 0.00047 2.63870 R12 2.05388 0.00000 0.00000 0.00006 0.00006 2.05394 R13 2.06109 0.00001 0.00000 0.00003 0.00003 2.06111 R14 4.29812 -0.00006 0.00000 0.00062 0.00062 4.29874 R15 2.04283 0.00000 0.00000 0.00000 0.00000 2.04284 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R18 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R19 2.70704 -0.00003 0.00000 -0.00012 -0.00012 2.70691 R20 2.69873 -0.00006 0.00000 -0.00018 -0.00018 2.69854 A1 1.97741 0.00000 0.00000 0.00008 0.00008 1.97750 A2 2.17533 -0.00001 0.00000 -0.00013 -0.00013 2.17520 A3 2.13042 0.00001 0.00000 0.00007 0.00007 2.13048 A4 1.97740 0.00001 0.00000 0.00013 0.00013 1.97753 A5 2.17530 -0.00002 0.00000 -0.00006 -0.00006 2.17524 A6 2.13046 0.00001 0.00000 -0.00006 -0.00006 2.13040 A7 2.07532 0.00001 0.00000 0.00022 0.00022 2.07554 A8 2.03831 -0.00002 0.00000 -0.00047 -0.00047 2.03784 A9 1.51844 0.00001 0.00000 0.00112 0.00112 1.51957 A10 2.10027 0.00002 0.00000 0.00013 0.00013 2.10040 A11 1.58489 -0.00006 0.00000 -0.00140 -0.00140 1.58350 A12 1.95263 0.00002 0.00000 0.00070 0.00070 1.95333 A13 2.03605 -0.00002 0.00000 -0.00010 -0.00010 2.03595 A14 2.12263 0.00003 0.00000 -0.00009 -0.00009 2.12254 A15 2.10899 -0.00001 0.00000 -0.00008 -0.00008 2.10892 A16 2.03592 0.00001 0.00000 0.00025 0.00025 2.03616 A17 2.10904 -0.00002 0.00000 -0.00019 -0.00019 2.10885 A18 2.12270 0.00001 0.00000 -0.00028 -0.00028 2.12242 A19 2.07513 0.00003 0.00000 0.00088 0.00088 2.07601 A20 2.03821 -0.00002 0.00000 -0.00032 -0.00032 2.03789 A21 1.51856 0.00002 0.00000 0.00013 0.00013 1.51869 A22 2.10032 0.00000 0.00000 -0.00024 -0.00024 2.10009 A23 1.58506 -0.00007 0.00000 -0.00172 -0.00172 1.58335 A24 1.95290 0.00002 0.00000 0.00100 0.00100 1.95390 A25 2.15372 0.00000 0.00000 0.00001 0.00001 2.15373 A26 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A27 1.97340 0.00000 0.00000 -0.00001 -0.00001 1.97338 A28 2.15373 0.00000 0.00000 0.00001 0.00001 2.15373 A29 2.15606 0.00000 0.00000 0.00001 0.00001 2.15607 A30 1.97340 0.00000 0.00000 -0.00002 -0.00002 1.97338 A31 1.25102 0.00004 0.00000 0.00007 0.00007 1.25110 A32 1.92106 0.00001 0.00000 0.00034 0.00034 1.92140 A33 2.00360 -0.00006 0.00000 -0.00003 -0.00003 2.00357 A34 1.91937 0.00003 0.00000 0.00196 0.00196 1.92132 A35 2.00647 -0.00010 0.00000 -0.00401 -0.00401 2.00246 A36 2.15994 0.00006 0.00000 0.00115 0.00115 2.16109 D1 -0.00030 0.00000 0.00000 0.00223 0.00223 0.00194 D2 -3.13470 -0.00001 0.00000 0.00088 0.00088 -3.13382 D3 3.13340 0.00002 0.00000 0.00504 0.00503 3.13843 D4 -0.00100 0.00001 0.00000 0.00368 0.00368 0.00268 D5 0.65105 -0.00003 0.00000 -0.00288 -0.00288 0.64817 D6 -2.88066 0.00001 0.00000 -0.00209 -0.00209 -2.88275 D7 -0.90721 0.00004 0.00000 -0.00093 -0.00093 -0.90815 D8 -2.48288 -0.00005 0.00000 -0.00560 -0.00560 -2.48848 D9 0.26860 -0.00001 0.00000 -0.00481 -0.00481 0.26379 D10 2.24205 0.00002 0.00000 -0.00366 -0.00366 2.23840 D11 -0.00053 -0.00001 0.00000 -0.00160 -0.00160 -0.00213 D12 -3.14150 -0.00001 0.00000 -0.00127 -0.00127 3.14041 D13 3.13250 0.00001 0.00000 0.00144 0.00144 3.13394 D14 -0.00847 0.00001 0.00000 0.00177 0.00177 -0.00670 D15 -0.65047 0.00003 0.00000 -0.00072 -0.00072 -0.65118 D16 2.88062 0.00000 0.00000 -0.00040 -0.00040 2.88021 D17 0.90752 -0.00003 0.00000 -0.00171 -0.00171 0.90581 D18 2.48414 0.00004 0.00000 0.00060 0.00060 2.48474 D19 -0.26796 0.00001 0.00000 0.00091 0.00091 -0.26705 D20 -2.24106 -0.00002 0.00000 -0.00040 -0.00040 -2.24145 D21 0.00086 0.00001 0.00000 0.00123 0.00123 0.00209 D22 -3.14138 0.00001 0.00000 0.00084 0.00084 -3.14055 D23 -3.13293 -0.00001 0.00000 -0.00024 -0.00024 -3.13317 D24 0.00800 -0.00001 0.00000 -0.00063 -0.00063 0.00738 D25 0.67174 -0.00003 0.00000 -0.00057 -0.00057 0.67117 D26 -2.65678 -0.00005 0.00000 -0.00215 -0.00215 -2.65893 D27 -2.87347 -0.00001 0.00000 -0.00103 -0.00103 -2.87450 D28 0.08119 -0.00003 0.00000 -0.00261 -0.00261 0.07858 D29 -0.84703 -0.00002 0.00000 -0.00108 -0.00108 -0.84811 D30 2.10763 -0.00003 0.00000 -0.00266 -0.00266 2.10497 D31 -1.10328 0.00004 0.00000 0.00104 0.00104 -1.10224 D32 -2.93925 0.00000 0.00000 -0.00104 -0.00104 -2.94029 D33 0.81095 -0.00004 0.00000 -0.00341 -0.00341 0.80753 D34 0.97201 0.00005 0.00000 0.00131 0.00131 0.97333 D35 -0.86396 0.00002 0.00000 -0.00076 -0.00076 -0.86472 D36 2.88624 -0.00003 0.00000 -0.00314 -0.00314 2.88310 D37 3.12517 0.00005 0.00000 0.00096 0.00096 3.12613 D38 1.28919 0.00001 0.00000 -0.00111 -0.00111 1.28808 D39 -1.24379 -0.00003 0.00000 -0.00349 -0.00349 -1.24728 D40 0.00026 -0.00001 0.00000 -0.00006 -0.00006 0.00020 D41 2.95644 -0.00002 0.00000 -0.00142 -0.00142 2.95501 D42 -2.95595 0.00000 0.00000 0.00150 0.00150 -2.95445 D43 0.00022 -0.00001 0.00000 0.00015 0.00015 0.00036 D44 -0.67225 0.00003 0.00000 0.00170 0.00170 -0.67055 D45 2.87365 0.00000 0.00000 0.00089 0.00089 2.87453 D46 0.84676 0.00002 0.00000 0.00089 0.00089 0.84765 D47 2.65633 0.00005 0.00000 0.00306 0.00306 2.65939 D48 -0.08096 0.00001 0.00000 0.00225 0.00225 -0.07872 D49 -2.10785 0.00004 0.00000 0.00225 0.00225 -2.10560 D50 1.10313 -0.00002 0.00000 -0.00024 -0.00024 1.10290 D51 2.94137 0.00000 0.00000 -0.00032 -0.00032 2.94105 D52 -0.80735 0.00001 0.00000 -0.00099 -0.00099 -0.80834 D53 -0.97196 -0.00005 0.00000 -0.00121 -0.00121 -0.97316 D54 0.86628 -0.00003 0.00000 -0.00129 -0.00129 0.86499 D55 -2.88244 -0.00001 0.00000 -0.00195 -0.00195 -2.88440 D56 -3.12533 -0.00003 0.00000 -0.00038 -0.00038 -3.12571 D57 -1.28709 -0.00001 0.00000 -0.00047 -0.00046 -1.28756 D58 1.24737 0.00001 0.00000 -0.00113 -0.00113 1.24624 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.010840 0.001800 NO RMS Displacement 0.002402 0.001200 NO Predicted change in Energy=-1.548344D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244799 -0.145330 -0.743072 2 6 0 -1.244005 -0.136903 0.746053 3 6 0 -0.000432 -0.693350 1.335872 4 6 0 0.611241 -1.784864 0.716060 5 6 0 0.609769 -1.794133 -0.694707 6 6 0 -0.002934 -0.710832 -1.327809 7 6 0 -2.250853 0.299335 -1.505651 8 6 0 -2.250408 0.313657 1.504678 9 1 0 0.175328 -0.490253 2.392964 10 1 0 1.212909 -2.495134 1.277168 11 1 0 1.210045 -2.511976 -1.247629 12 1 0 0.170951 -0.522167 -2.387896 13 1 0 -3.166840 0.708560 -1.103021 14 1 0 -3.167917 0.715882 1.098485 15 1 0 -2.232138 0.285773 -2.585613 16 1 0 -2.230527 0.312243 2.584703 17 16 0 1.140753 0.745196 -0.006198 18 8 0 2.535228 0.417603 -0.005372 19 8 0 0.638299 2.081855 -0.015642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489149 0.000000 3 C 2.484107 1.484585 0.000000 4 C 2.874374 2.481655 1.396322 0.000000 5 C 2.481998 2.873792 2.389000 1.410798 0.000000 6 C 1.484567 2.484060 2.663739 2.389175 1.396340 7 C 1.338430 2.504839 3.758200 4.179888 3.636399 8 C 2.504855 1.338419 2.470820 3.635209 4.178599 9 H 3.459835 2.202652 1.090680 2.162879 3.379727 10 H 3.955158 3.446703 2.173032 1.086889 2.177951 11 H 3.447006 3.954503 3.383361 2.177919 1.086900 12 H 2.202681 3.460082 3.731639 3.379764 2.162718 13 H 2.133759 2.798424 4.235527 4.878536 4.548952 14 H 2.798464 2.133750 3.474945 4.547748 4.877153 15 H 2.134395 3.500723 4.617060 4.824250 3.997245 16 H 3.500732 2.134383 2.746656 3.995664 4.822720 17 S 2.650826 2.651613 2.274395 2.683886 2.684060 18 O 3.892262 3.892906 3.076154 3.012151 3.012366 19 O 3.005922 3.007679 3.152195 3.935434 3.935127 6 7 8 9 10 6 C 0.000000 7 C 2.470871 0.000000 8 C 3.758151 3.010363 0.000000 9 H 3.731565 4.659292 2.705461 0.000000 10 H 3.383476 5.248884 4.464933 2.518158 0.000000 11 H 2.172985 4.466302 5.247297 4.290911 2.524855 12 H 1.090695 2.705246 4.659798 4.780968 4.290800 13 H 3.474983 1.081022 2.792112 4.982885 5.925466 14 H 4.235509 2.792140 1.081018 3.782555 5.434536 15 H 2.746752 1.080210 4.090427 5.584294 5.875616 16 H 4.616991 4.090425 1.080209 2.543404 4.631227 17 S 2.274795 3.734988 3.737505 2.866069 3.485967 18 O 3.076437 5.017109 5.019300 3.485017 3.446371 19 O 3.151517 3.707384 3.712483 3.554077 4.790653 11 12 13 14 15 11 H 0.000000 12 H 2.517790 0.000000 13 H 5.435980 3.782386 0.000000 14 H 5.923670 4.983539 2.201519 0.000000 15 H 4.633165 2.542970 1.802913 3.825344 0.000000 16 H 5.873714 5.584808 3.825318 1.802905 5.170384 17 S 3.486419 2.866916 4.445190 4.448126 4.270930 18 O 3.446991 3.485598 5.814040 5.816643 5.422434 19 O 4.790403 3.553439 4.188963 4.194573 4.250890 16 17 18 19 16 H 0.000000 17 S 4.273844 0.000000 18 O 5.425127 1.432437 0.000000 19 O 4.257169 1.428008 2.523525 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 1.257033 0.116123 -0.745756 2 6 0 1.258047 0.127512 0.743350 3 6 0 0.023971 0.710881 1.327070 4 6 0 -0.571606 1.803368 0.693449 5 6 0 -0.571827 1.793853 -0.717317 6 6 0 0.023275 0.692900 -1.336609 7 6 0 2.255117 -0.354119 -1.503447 8 6 0 2.258370 -0.328400 1.506804 9 1 0 -0.153525 0.524596 2.386964 10 1 0 -1.161520 2.530238 1.245708 11 1 0 -1.161682 2.513459 -1.279091 12 1 0 -0.154878 0.492862 -2.393899 13 1 0 3.165209 -0.772042 -1.096408 14 1 0 3.169038 -0.750105 1.104998 15 1 0 2.235209 -0.354631 -2.583474 16 1 0 2.239918 -0.312318 2.586735 17 16 0 -1.141005 -0.727598 0.005526 18 8 0 -2.530261 -0.378539 0.003518 19 8 0 -0.659234 -2.071861 0.013331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4561353 0.9998312 0.9241499 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 347.1000585352 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 2\hnt14_ALTtype2tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005908 -0.000192 -0.000724 Ang= 0.68 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) = 0.177624252348E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0005 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 0.000042087 0.000043182 -0.000000357 2 6 0.000015716 0.000074010 -0.000014231 3 6 -0.000020901 0.000039806 0.000051286 4 6 0.000053371 -0.000074614 -0.000062386 5 6 0.000029840 -0.000067404 0.000043098 6 6 -0.000012632 0.000010175 -0.000020389 7 6 -0.000017227 -0.000036000 0.000001435 8 6 -0.000007179 -0.000018722 0.000000291 9 1 0.000003125 -0.000008310 0.000008021 10 1 -0.000011547 -0.000011441 -0.000002397 11 1 -0.000006095 -0.000008623 0.000001942 12 1 -0.000001814 0.000010670 0.000002730 13 1 0.000000026 -0.000002372 -0.000001003 14 1 -0.000000387 0.000000477 -0.000000629 15 1 0.000001921 0.000003601 0.000000862 16 1 0.000001067 0.000002391 -0.000000071 17 16 -0.000077683 0.000032649 -0.000046076 18 8 -0.000017096 -0.000006438 0.000013347 19 8 0.000025409 0.000016964 0.000024527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077683 RMS 0.000029153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101746 RMS 0.000017053 Search for a saddle point. Step number 6 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05267 0.00185 0.00336 0.00957 0.01021 Eigenvalues --- 0.01167 0.01470 0.01517 0.01709 0.01766 Eigenvalues --- 0.01786 0.01931 0.02294 0.02324 0.02659 Eigenvalues --- 0.04114 0.04284 0.04441 0.04450 0.04752 Eigenvalues --- 0.05179 0.06905 0.08502 0.08568 0.09261 Eigenvalues --- 0.10105 0.10366 0.10675 0.10737 0.11156 Eigenvalues --- 0.13483 0.14614 0.16663 0.25890 0.25991 Eigenvalues --- 0.26656 0.26826 0.26895 0.27373 0.27926 Eigenvalues --- 0.28026 0.33512 0.33837 0.36334 0.39601 Eigenvalues --- 0.49325 0.52748 0.53399 0.60099 0.75785 Eigenvalues --- 0.76419 Eigenvectors required to have negative eigenvalues: R8 R14 D25 D44 D15 1 -0.55050 -0.54905 0.17924 -0.17841 -0.17498 D5 D26 D47 R9 D18 1 0.16936 0.16545 -0.16491 -0.13350 -0.12549 RFO step: Lambda0=6.434206078D-09 Lambda=-4.92957541D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112891 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81408 0.00000 0.00000 0.00001 0.00001 2.81410 R2 2.80543 -0.00001 0.00000 -0.00001 -0.00001 2.80541 R3 2.52927 0.00000 0.00000 -0.00001 -0.00001 2.52926 R4 2.80546 0.00001 0.00000 0.00000 0.00000 2.80546 R5 2.52924 0.00000 0.00000 0.00001 0.00001 2.52925 R6 2.63867 0.00010 0.00000 0.00007 0.00007 2.63874 R7 2.06109 0.00001 0.00000 0.00001 0.00001 2.06110 R8 4.29798 0.00000 0.00000 0.00043 0.00043 4.29841 R9 2.66602 -0.00003 0.00000 -0.00002 -0.00002 2.66600 R10 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R11 2.63870 0.00008 0.00000 0.00002 0.00002 2.63872 R12 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R13 2.06111 0.00000 0.00000 -0.00002 -0.00002 2.06110 R14 4.29874 0.00000 0.00000 -0.00006 -0.00006 4.29868 R15 2.04284 0.00000 0.00000 -0.00001 -0.00001 2.04283 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R18 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R19 2.70691 -0.00002 0.00000 0.00001 0.00001 2.70692 R20 2.69854 0.00001 0.00000 0.00003 0.00003 2.69857 A1 1.97750 0.00001 0.00000 0.00005 0.00005 1.97754 A2 2.17520 -0.00001 0.00000 0.00000 0.00000 2.17519 A3 2.13048 -0.00001 0.00000 -0.00005 -0.00005 2.13044 A4 1.97753 0.00000 0.00000 0.00001 0.00001 1.97754 A5 2.17524 0.00000 0.00000 -0.00003 -0.00003 2.17521 A6 2.13040 0.00000 0.00000 0.00002 0.00002 2.13041 A7 2.07554 0.00000 0.00000 0.00017 0.00017 2.07572 A8 2.03784 0.00001 0.00000 0.00006 0.00006 2.03791 A9 1.51957 -0.00004 0.00000 -0.00082 -0.00082 1.51874 A10 2.10040 -0.00001 0.00000 -0.00017 -0.00017 2.10023 A11 1.58350 0.00003 0.00000 0.00032 0.00032 1.58381 A12 1.95333 0.00001 0.00000 0.00033 0.00033 1.95366 A13 2.03595 -0.00001 0.00000 0.00012 0.00012 2.03607 A14 2.12254 0.00001 0.00000 -0.00004 -0.00004 2.12250 A15 2.10892 0.00000 0.00000 -0.00001 -0.00001 2.10891 A16 2.03616 -0.00001 0.00000 -0.00006 -0.00006 2.03610 A17 2.10885 0.00000 0.00000 0.00004 0.00004 2.10889 A18 2.12242 0.00001 0.00000 0.00006 0.00006 2.12248 A19 2.07601 0.00001 0.00000 -0.00016 -0.00016 2.07585 A20 2.03789 0.00000 0.00000 0.00002 0.00002 2.03791 A21 1.51869 -0.00003 0.00000 -0.00014 -0.00014 1.51856 A22 2.10009 -0.00001 0.00000 0.00010 0.00010 2.10018 A23 1.58335 0.00003 0.00000 0.00040 0.00040 1.58375 A24 1.95390 0.00000 0.00000 -0.00020 -0.00020 1.95371 A25 2.15373 0.00000 0.00000 0.00001 0.00001 2.15373 A26 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A27 1.97338 0.00000 0.00000 -0.00001 -0.00001 1.97338 A28 2.15373 0.00000 0.00000 0.00000 0.00000 2.15374 A29 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A30 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A31 1.25110 0.00001 0.00000 -0.00002 -0.00002 1.25108 A32 1.92140 -0.00002 0.00000 -0.00084 -0.00084 1.92056 A33 2.00357 0.00001 0.00000 0.00023 0.00023 2.00381 A34 1.92132 -0.00002 0.00000 -0.00033 -0.00033 1.92099 A35 2.00246 0.00004 0.00000 0.00129 0.00129 2.00375 A36 2.16109 -0.00001 0.00000 -0.00024 -0.00024 2.16085 D1 0.00194 -0.00001 0.00000 -0.00154 -0.00154 0.00039 D2 -3.13382 0.00001 0.00000 -0.00113 -0.00113 -3.13494 D3 3.13843 -0.00002 0.00000 -0.00236 -0.00236 3.13607 D4 0.00268 0.00000 0.00000 -0.00194 -0.00194 0.00074 D5 0.64817 0.00001 0.00000 0.00110 0.00110 0.64926 D6 -2.88275 0.00001 0.00000 0.00099 0.00099 -2.88175 D7 -0.90815 -0.00001 0.00000 0.00070 0.00070 -0.90744 D8 -2.48848 0.00002 0.00000 0.00189 0.00189 -2.48659 D9 0.26379 0.00002 0.00000 0.00179 0.00179 0.26558 D10 2.23840 0.00000 0.00000 0.00150 0.00150 2.23989 D11 -0.00213 0.00000 0.00000 0.00035 0.00035 -0.00178 D12 3.14041 0.00000 0.00000 0.00027 0.00027 3.14068 D13 3.13394 -0.00001 0.00000 -0.00054 -0.00054 3.13340 D14 -0.00670 -0.00001 0.00000 -0.00062 -0.00062 -0.00733 D15 -0.65118 0.00001 0.00000 0.00129 0.00129 -0.64989 D16 2.88021 0.00001 0.00000 0.00115 0.00115 2.88136 D17 0.90581 0.00002 0.00000 0.00119 0.00119 0.90701 D18 2.48474 -0.00001 0.00000 0.00089 0.00089 2.48563 D19 -0.26705 -0.00001 0.00000 0.00074 0.00074 -0.26631 D20 -2.24145 0.00000 0.00000 0.00079 0.00079 -2.24067 D21 0.00209 -0.00001 0.00000 -0.00043 -0.00043 0.00166 D22 -3.14055 -0.00001 0.00000 -0.00023 -0.00023 -3.14077 D23 -3.13317 0.00001 0.00000 0.00002 0.00002 -3.13315 D24 0.00738 0.00001 0.00000 0.00023 0.00023 0.00760 D25 0.67117 -0.00001 0.00000 -0.00031 -0.00031 0.67086 D26 -2.65893 0.00000 0.00000 0.00007 0.00007 -2.65886 D27 -2.87450 0.00000 0.00000 -0.00010 -0.00010 -2.87460 D28 0.07858 0.00000 0.00000 0.00028 0.00028 0.07887 D29 -0.84811 0.00002 0.00000 0.00046 0.00046 -0.84766 D30 2.10497 0.00002 0.00000 0.00084 0.00084 2.10581 D31 -1.10224 -0.00002 0.00000 -0.00060 -0.00060 -1.10284 D32 -2.94029 -0.00001 0.00000 -0.00043 -0.00043 -2.94072 D33 0.80753 0.00002 0.00000 0.00079 0.00079 0.80833 D34 0.97333 -0.00002 0.00000 -0.00043 -0.00043 0.97290 D35 -0.86472 -0.00001 0.00000 -0.00026 -0.00026 -0.86499 D36 2.88310 0.00002 0.00000 0.00096 0.00096 2.88407 D37 3.12613 -0.00002 0.00000 -0.00037 -0.00037 3.12576 D38 1.28808 0.00000 0.00000 -0.00020 -0.00020 1.28788 D39 -1.24728 0.00002 0.00000 0.00103 0.00103 -1.24625 D40 0.00020 0.00000 0.00000 -0.00022 -0.00022 -0.00002 D41 2.95501 0.00000 0.00000 0.00001 0.00001 2.95502 D42 -2.95445 -0.00001 0.00000 -0.00060 -0.00060 -2.95505 D43 0.00036 0.00000 0.00000 -0.00037 -0.00037 -0.00001 D44 -0.67055 0.00000 0.00000 -0.00011 -0.00011 -0.67065 D45 2.87453 0.00000 0.00000 0.00002 0.00002 2.87455 D46 0.84765 -0.00002 0.00000 -0.00004 -0.00004 0.84761 D47 2.65939 0.00000 0.00000 -0.00034 -0.00034 2.65905 D48 -0.07872 0.00000 0.00000 -0.00021 -0.00021 -0.07893 D49 -2.10560 -0.00002 0.00000 -0.00027 -0.00027 -2.10587 D50 1.10290 0.00002 0.00000 0.00009 0.00009 1.10298 D51 2.94105 0.00000 0.00000 -0.00075 -0.00075 2.94029 D52 -0.80834 0.00001 0.00000 0.00008 0.00008 -0.80826 D53 -0.97316 0.00001 0.00000 0.00027 0.00027 -0.97289 D54 0.86499 -0.00001 0.00000 -0.00057 -0.00057 0.86442 D55 -2.88440 0.00000 0.00000 0.00026 0.00026 -2.88414 D56 -3.12571 0.00001 0.00000 0.00002 0.00002 -3.12569 D57 -1.28756 -0.00001 0.00000 -0.00082 -0.00082 -1.28838 D58 1.24624 -0.00001 0.00000 0.00001 0.00001 1.24625 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004512 0.001800 NO RMS Displacement 0.001129 0.001200 YES Predicted change in Energy=-2.432608D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244635 -0.145282 -0.743178 2 6 0 -1.243628 -0.136367 0.745951 3 6 0 -0.000540 -0.693873 1.335795 4 6 0 0.611005 -1.785251 0.715533 5 6 0 0.609927 -1.793928 -0.695225 6 6 0 -0.002583 -0.710298 -1.327973 7 6 0 -2.251405 0.297771 -1.505745 8 6 0 -2.249681 0.315046 1.504542 9 1 0 0.175074 -0.491572 2.393069 10 1 0 1.212066 -2.496142 1.276505 11 1 0 1.210149 -2.511675 -1.248316 12 1 0 0.171493 -0.521066 -2.387918 13 1 0 -3.167758 0.706172 -1.103117 14 1 0 -3.166843 0.718030 1.098317 15 1 0 -2.232932 0.283663 -2.585703 16 1 0 -2.229754 0.313796 2.584567 17 16 0 1.140342 0.745743 -0.005771 18 8 0 2.534707 0.417673 -0.004298 19 8 0 0.638667 2.082721 -0.013661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489157 0.000000 3 C 2.484121 1.484586 0.000000 4 C 2.874150 2.481815 1.396359 0.000000 5 C 2.481882 2.874050 2.389108 1.410786 0.000000 6 C 1.484561 2.484100 2.663820 2.389128 1.396350 7 C 1.338428 2.504840 3.758204 4.179288 3.635845 8 C 2.504849 1.338423 2.470835 3.635561 4.179008 9 H 3.459991 2.202699 1.090685 2.162814 3.379761 10 H 3.954877 3.446805 2.173041 1.086890 2.177934 11 H 3.446875 3.954771 3.383460 2.177928 1.086893 12 H 2.202681 3.460014 3.731688 3.379755 2.162778 13 H 2.133759 2.798428 4.235527 4.877881 4.548382 14 H 2.798445 2.133755 3.474959 4.548085 4.877573 15 H 2.134390 3.500724 4.617066 4.823541 3.996516 16 H 3.500729 2.134385 2.746674 3.996147 4.823207 17 S 2.650625 2.650757 2.274622 2.684475 2.684514 18 O 3.891824 3.891741 3.075526 3.011920 3.012198 19 O 3.007162 3.007390 3.152633 3.936204 3.936212 6 7 8 9 10 6 C 0.000000 7 C 2.470831 0.000000 8 C 3.758181 3.010337 0.000000 9 H 3.731696 4.659572 2.705466 0.000000 10 H 3.383478 5.248095 4.465252 2.518009 0.000000 11 H 2.173022 4.465603 5.247761 4.290907 2.524870 12 H 1.090685 2.705395 4.659658 4.781079 4.290887 13 H 3.474950 1.081019 2.792084 4.983215 5.924549 14 H 4.235510 2.792093 1.081019 3.782582 5.434841 15 H 2.746688 1.080209 4.090400 5.584591 5.874690 16 H 4.617037 4.090400 1.080209 2.543322 4.631728 17 S 2.274764 3.735579 3.736148 2.866552 3.487004 18 O 3.076081 5.017528 5.017718 3.484531 3.446760 19 O 3.152709 3.710105 3.711088 3.554469 4.791587 11 12 13 14 15 11 H 0.000000 12 H 2.517940 0.000000 13 H 5.435227 3.782515 0.000000 14 H 5.924166 4.983341 2.201467 0.000000 15 H 4.632205 2.543220 1.802907 3.825294 0.000000 16 H 5.874284 5.584674 3.825288 1.802909 5.170359 17 S 3.487057 2.866723 4.445836 4.446529 4.271831 18 O 3.447190 3.485349 5.814528 5.814950 5.423282 19 O 4.791602 3.554583 4.191738 4.192944 4.254185 16 17 18 19 16 H 0.000000 17 S 4.272467 0.000000 18 O 5.423384 1.432441 0.000000 19 O 4.255317 1.428024 2.523379 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 1.257243 0.120541 -0.744719 2 6 0 1.257273 0.122424 0.744437 3 6 0 0.023504 0.703525 1.331064 4 6 0 -0.571423 1.799799 0.703319 5 6 0 -0.571325 1.798244 -0.707466 6 6 0 0.023699 0.700631 -1.332754 7 6 0 2.256373 -0.343685 -1.504734 8 6 0 2.256757 -0.339136 1.505600 9 1 0 -0.154411 0.511650 2.389895 10 1 0 -1.160873 2.524030 1.259528 11 1 0 -1.160708 2.521252 -1.265340 12 1 0 -0.154147 0.506472 -2.391181 13 1 0 3.166557 -0.763417 -1.099776 14 1 0 3.167197 -0.759321 1.101687 15 1 0 2.237268 -0.337109 -2.584753 16 1 0 2.237705 -0.329757 2.585601 17 16 0 -1.140767 -0.727778 0.000745 18 8 0 -2.529840 -0.377977 0.000783 19 8 0 -0.660025 -2.072448 0.002210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4557786 0.9999990 0.9241587 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 347.0975135858 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 2\hnt14_ALTtype2tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002949 0.000203 0.000070 Ang= -0.34 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) = 0.177621824007E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0005 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 -0.000000292 0.000023763 0.000002453 2 6 -0.000001583 0.000005883 0.000001794 3 6 -0.000024623 0.000018243 0.000015067 4 6 0.000016626 -0.000020305 -0.000024803 5 6 0.000014639 -0.000026238 0.000023329 6 6 -0.000006419 0.000015347 -0.000020326 7 6 -0.000004882 -0.000011880 0.000000843 8 6 -0.000001795 -0.000002676 -0.000001334 9 1 0.000001231 0.000002879 -0.000000227 10 1 0.000002067 -0.000000403 -0.000001015 11 1 0.000000323 -0.000001168 0.000001789 12 1 -0.000000555 0.000003795 -0.000001589 13 1 -0.000000385 -0.000000081 0.000000140 14 1 0.000000214 0.000000415 0.000000302 15 1 0.000000488 0.000000833 -0.000000137 16 1 0.000000327 0.000000466 -0.000000138 17 16 0.000012563 -0.000003610 0.000016090 18 8 -0.000003036 0.000000222 -0.000009237 19 8 -0.000004907 -0.000005485 -0.000003001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026238 RMS 0.000010279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032177 RMS 0.000005074 Search for a saddle point. Step number 7 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05229 0.00053 0.00306 0.00957 0.01171 Eigenvalues --- 0.01193 0.01470 0.01552 0.01721 0.01770 Eigenvalues --- 0.01790 0.01932 0.02307 0.02324 0.02659 Eigenvalues --- 0.04118 0.04282 0.04441 0.04450 0.04751 Eigenvalues --- 0.05330 0.06890 0.08502 0.08568 0.09262 Eigenvalues --- 0.10104 0.10366 0.10675 0.10737 0.11156 Eigenvalues --- 0.13483 0.14614 0.16663 0.25890 0.25991 Eigenvalues --- 0.26655 0.26826 0.26895 0.27373 0.27926 Eigenvalues --- 0.28026 0.33517 0.33836 0.36279 0.39597 Eigenvalues --- 0.49323 0.52746 0.53396 0.59996 0.75785 Eigenvalues --- 0.76419 Eigenvectors required to have negative eigenvalues: R8 R14 D25 D44 D15 1 -0.55198 -0.54996 0.17913 -0.17755 -0.17210 D5 D26 D47 R9 A31 1 0.17151 0.16312 -0.16146 -0.13412 0.12483 RFO step: Lambda0=1.440389932D-09 Lambda=-1.56487791D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00271013 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81410 0.00000 0.00000 -0.00001 -0.00001 2.81409 R2 2.80541 0.00001 0.00000 0.00008 0.00008 2.80550 R3 2.52926 0.00000 0.00000 -0.00003 -0.00003 2.52923 R4 2.80546 0.00000 0.00000 -0.00003 -0.00003 2.80543 R5 2.52925 0.00000 0.00000 0.00003 0.00003 2.52928 R6 2.63874 0.00003 0.00000 -0.00001 -0.00001 2.63872 R7 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R8 4.29841 0.00000 0.00000 0.00113 0.00113 4.29954 R9 2.66600 -0.00001 0.00000 0.00000 0.00000 2.66600 R10 2.05392 0.00000 0.00000 0.00000 0.00000 2.05393 R11 2.63872 0.00003 0.00000 0.00007 0.00007 2.63879 R12 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05392 R13 2.06110 0.00000 0.00000 -0.00002 -0.00002 2.06108 R14 4.29868 0.00000 0.00000 -0.00108 -0.00108 4.29760 R15 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R18 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R19 2.70692 0.00000 0.00000 -0.00001 -0.00001 2.70691 R20 2.69857 0.00000 0.00000 -0.00003 -0.00003 2.69854 A1 1.97754 0.00000 0.00000 -0.00006 -0.00006 1.97748 A2 2.17519 0.00000 0.00000 0.00010 0.00010 2.17530 A3 2.13044 0.00000 0.00000 -0.00005 -0.00005 2.13039 A4 1.97754 0.00000 0.00000 0.00006 0.00006 1.97760 A5 2.17521 0.00000 0.00000 -0.00010 -0.00009 2.17512 A6 2.13041 0.00000 0.00000 0.00004 0.00004 2.13045 A7 2.07572 0.00000 0.00000 0.00050 0.00050 2.07621 A8 2.03791 0.00000 0.00000 -0.00015 -0.00015 2.03776 A9 1.51874 0.00000 0.00000 -0.00061 -0.00061 1.51814 A10 2.10023 0.00000 0.00000 -0.00001 -0.00001 2.10022 A11 1.58381 0.00000 0.00000 -0.00047 -0.00046 1.58335 A12 1.95366 0.00000 0.00000 0.00029 0.00029 1.95395 A13 2.03607 0.00000 0.00000 0.00009 0.00009 2.03616 A14 2.12250 0.00000 0.00000 -0.00003 -0.00003 2.12247 A15 2.10891 0.00000 0.00000 -0.00004 -0.00004 2.10887 A16 2.03610 0.00000 0.00000 -0.00010 -0.00010 2.03601 A17 2.10889 0.00000 0.00000 0.00003 0.00003 2.10892 A18 2.12248 0.00000 0.00000 0.00004 0.00004 2.12252 A19 2.07585 0.00000 0.00000 -0.00052 -0.00052 2.07532 A20 2.03791 0.00000 0.00000 0.00012 0.00012 2.03804 A21 1.51856 0.00000 0.00000 0.00125 0.00125 1.51981 A22 2.10018 0.00000 0.00000 0.00021 0.00021 2.10040 A23 1.58375 0.00000 0.00000 -0.00010 -0.00010 1.58365 A24 1.95371 0.00000 0.00000 -0.00074 -0.00074 1.95296 A25 2.15373 0.00000 0.00000 0.00001 0.00001 2.15374 A26 2.15607 0.00000 0.00000 -0.00001 -0.00001 2.15606 A27 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A28 2.15374 0.00000 0.00000 0.00000 0.00000 2.15373 A29 2.15607 0.00000 0.00000 0.00001 0.00001 2.15608 A30 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A31 1.25108 0.00000 0.00000 0.00000 0.00000 1.25108 A32 1.92056 0.00001 0.00000 0.00194 0.00194 1.92250 A33 2.00381 -0.00001 0.00000 -0.00089 -0.00089 2.00292 A34 1.92099 0.00000 0.00000 -0.00139 -0.00139 1.91960 A35 2.00375 -0.00001 0.00000 0.00009 0.00009 2.00384 A36 2.16085 0.00000 0.00000 0.00017 0.00017 2.16102 D1 0.00039 0.00000 0.00000 -0.00376 -0.00376 -0.00337 D2 -3.13494 0.00000 0.00000 -0.00461 -0.00461 -3.13955 D3 3.13607 0.00000 0.00000 -0.00504 -0.00504 3.13103 D4 0.00074 0.00000 0.00000 -0.00588 -0.00588 -0.00515 D5 0.64926 0.00000 0.00000 0.00294 0.00294 0.65220 D6 -2.88175 0.00000 0.00000 0.00249 0.00249 -2.87926 D7 -0.90744 0.00000 0.00000 0.00233 0.00233 -0.90512 D8 -2.48659 0.00000 0.00000 0.00418 0.00418 -2.48241 D9 0.26558 0.00000 0.00000 0.00373 0.00373 0.26931 D10 2.23989 0.00001 0.00000 0.00357 0.00357 2.24346 D11 -0.00178 0.00000 0.00000 0.00046 0.00046 -0.00132 D12 3.14068 0.00000 0.00000 0.00041 0.00041 3.14109 D13 3.13340 0.00000 0.00000 -0.00092 -0.00092 3.13248 D14 -0.00733 0.00000 0.00000 -0.00098 -0.00098 -0.00830 D15 -0.64989 0.00000 0.00000 0.00290 0.00290 -0.64699 D16 2.88136 0.00000 0.00000 0.00199 0.00199 2.88335 D17 0.90701 0.00000 0.00000 0.00200 0.00200 0.90901 D18 2.48563 0.00000 0.00000 0.00372 0.00372 2.48934 D19 -0.26631 0.00000 0.00000 0.00281 0.00281 -0.26350 D20 -2.24067 0.00000 0.00000 0.00282 0.00282 -2.23785 D21 0.00166 0.00000 0.00000 0.00005 0.00005 0.00171 D22 -3.14077 0.00000 0.00000 0.00012 0.00012 -3.14066 D23 -3.13315 0.00000 0.00000 -0.00087 -0.00087 -3.13402 D24 0.00760 0.00000 0.00000 -0.00080 -0.00080 0.00681 D25 0.67086 0.00000 0.00000 -0.00071 -0.00071 0.67015 D26 -2.65886 0.00000 0.00000 -0.00054 -0.00054 -2.65940 D27 -2.87460 0.00000 0.00000 0.00021 0.00021 -2.87439 D28 0.07887 0.00000 0.00000 0.00038 0.00038 0.07924 D29 -0.84766 0.00000 0.00000 0.00025 0.00025 -0.84740 D30 2.10581 0.00000 0.00000 0.00042 0.00042 2.10623 D31 -1.10284 0.00000 0.00000 -0.00035 -0.00035 -1.10319 D32 -2.94072 0.00000 0.00000 0.00164 0.00164 -2.93908 D33 0.80833 0.00000 0.00000 -0.00008 -0.00008 0.80825 D34 0.97290 0.00000 0.00000 0.00018 0.00018 0.97308 D35 -0.86499 0.00001 0.00000 0.00217 0.00217 -0.86281 D36 2.88407 0.00000 0.00000 0.00045 0.00045 2.88452 D37 3.12576 0.00000 0.00000 0.00003 0.00003 3.12580 D38 1.28788 0.00000 0.00000 0.00202 0.00202 1.28990 D39 -1.24625 0.00000 0.00000 0.00030 0.00030 -1.24595 D40 -0.00002 0.00000 0.00000 -0.00024 -0.00024 -0.00026 D41 2.95502 0.00000 0.00000 -0.00037 -0.00037 2.95465 D42 -2.95505 0.00000 0.00000 -0.00040 -0.00040 -2.95545 D43 -0.00001 0.00000 0.00000 -0.00054 -0.00054 -0.00054 D44 -0.67065 0.00000 0.00000 -0.00074 -0.00074 -0.67139 D45 2.87455 0.00000 0.00000 -0.00025 -0.00025 2.87430 D46 0.84761 0.00000 0.00000 0.00064 0.00064 0.84825 D47 2.65905 0.00000 0.00000 -0.00060 -0.00060 2.65845 D48 -0.07893 0.00000 0.00000 -0.00011 -0.00011 -0.07904 D49 -2.10587 0.00000 0.00000 0.00078 0.00078 -2.10509 D50 1.10298 0.00000 0.00000 -0.00086 -0.00086 1.10213 D51 2.94029 0.00000 0.00000 0.00160 0.00160 2.94189 D52 -0.80826 0.00000 0.00000 0.00016 0.00016 -0.80811 D53 -0.97289 0.00000 0.00000 -0.00032 -0.00032 -0.97321 D54 0.86442 0.00000 0.00000 0.00213 0.00213 0.86655 D55 -2.88414 0.00000 0.00000 0.00069 0.00069 -2.88344 D56 -3.12569 0.00000 0.00000 -0.00030 -0.00030 -3.12599 D57 -1.28838 0.00000 0.00000 0.00215 0.00215 -1.28623 D58 1.24625 0.00000 0.00000 0.00071 0.00071 1.24696 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.011430 0.001800 NO RMS Displacement 0.002710 0.001200 NO Predicted change in Energy=-7.753453D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244773 -0.145421 -0.743205 2 6 0 -1.243641 -0.135946 0.745918 3 6 0 -0.001594 -0.695509 1.335960 4 6 0 0.610348 -1.786053 0.714637 5 6 0 0.610510 -1.792811 -0.696135 6 6 0 -0.001631 -0.708315 -1.327842 7 6 0 -2.252943 0.294097 -1.505936 8 6 0 -2.248500 0.318498 1.504310 9 1 0 0.173321 -0.494642 2.393625 10 1 0 1.210737 -2.497887 1.275138 11 1 0 1.211394 -2.509632 -1.249701 12 1 0 0.173343 -0.517208 -2.387291 13 1 0 -3.170424 0.700124 -1.103482 14 1 0 -3.164583 0.723748 1.097896 15 1 0 -2.234568 0.279254 -2.585888 16 1 0 -2.228561 0.317745 2.584335 17 16 0 1.140904 0.745459 -0.003792 18 8 0 2.535238 0.417282 -0.005751 19 8 0 0.639093 2.082378 -0.009421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489154 0.000000 3 C 2.484154 1.484568 0.000000 4 C 2.873753 2.482158 1.396353 0.000000 5 C 2.481570 2.874473 2.389174 1.410788 0.000000 6 C 1.484605 2.484084 2.663832 2.389091 1.396389 7 C 1.338409 2.504889 3.758226 4.178086 3.634602 8 C 2.504798 1.338439 2.470858 3.636720 4.180134 9 H 3.460152 2.202586 1.090687 2.162808 3.379792 10 H 3.954408 3.447145 2.173019 1.086893 2.177917 11 H 3.446563 3.955260 3.383493 2.177946 1.086890 12 H 2.202794 3.459798 3.731621 3.379778 2.162935 13 H 2.133747 2.798533 4.235582 4.876563 4.547100 14 H 2.798352 2.133771 3.474976 4.549295 4.878826 15 H 2.134367 3.500751 4.617058 4.822085 3.994883 16 H 3.500697 2.134404 2.746726 3.997642 4.824547 17 S 2.651764 2.650470 2.275219 2.684433 2.683928 18 O 3.892166 3.892427 3.077987 3.013112 3.010932 19 O 3.008402 3.006025 3.152330 3.935714 3.935668 6 7 8 9 10 6 C 0.000000 7 C 2.470821 0.000000 8 C 3.758171 3.010348 0.000000 9 H 3.731699 4.659983 2.705050 0.000000 10 H 3.383476 5.246582 4.466639 2.517983 0.000000 11 H 2.173081 4.464100 5.249168 4.290875 2.524867 12 H 1.090675 2.705895 4.659216 4.780970 4.290998 13 H 3.474951 1.081017 2.792161 4.983759 5.922810 14 H 4.235477 2.792064 1.081021 3.782193 5.436337 15 H 2.746631 1.080211 4.090410 5.585015 5.872833 16 H 4.617049 4.090411 1.080209 2.542711 4.633632 17 S 2.274192 3.738765 3.734263 2.867346 3.487095 18 O 3.074181 5.019203 5.017389 3.488161 3.448651 19 O 3.152258 3.715021 3.706865 3.554238 4.791211 11 12 13 14 15 11 H 0.000000 12 H 2.518217 0.000000 13 H 5.433622 3.782968 0.000000 14 H 5.925802 4.982795 2.201512 0.000000 15 H 4.630112 2.543979 1.802910 3.825279 0.000000 16 H 5.875983 5.584206 3.825351 1.802907 5.170369 17 S 3.486098 2.865584 4.449598 4.444255 4.275322 18 O 3.444822 3.481888 5.817180 5.813769 5.424684 19 O 4.790865 3.553736 4.197621 4.188076 4.259972 16 17 18 19 16 H 0.000000 17 S 4.270203 0.000000 18 O 5.423305 1.432435 0.000000 19 O 4.250288 1.428005 2.523474 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 1.257778 0.129143 -0.743316 2 6 0 1.257160 0.113264 0.745753 3 6 0 0.024289 0.689652 1.338836 4 6 0 -0.570780 1.792312 0.722529 5 6 0 -0.571464 1.805157 -0.688201 6 6 0 0.023341 0.713946 -1.324885 7 6 0 2.258603 -0.322810 -1.508448 8 6 0 2.255118 -0.360123 1.501666 9 1 0 -0.153278 0.486987 2.395717 10 1 0 -1.159700 2.511034 1.286398 11 1 0 -1.161298 2.533678 -1.238367 12 1 0 -0.155076 0.530173 -2.385058 13 1 0 3.169793 -0.744882 -1.108217 14 1 0 3.164562 -0.777907 1.093041 15 1 0 2.239981 -0.303023 -2.588317 16 1 0 2.235674 -0.363716 2.581694 17 16 0 -1.141226 -0.727461 -0.006522 18 8 0 -2.530252 -0.377491 -0.006354 19 8 0 -0.660412 -2.072036 -0.018165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4560646 0.9997698 0.9240736 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 347.0948102032 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 2\hnt14_ALTtype2tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005601 0.000130 0.000069 Ang= -0.64 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) = 0.177626072615E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0005 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 0.000006418 -0.000004411 0.000006566 2 6 0.000026012 0.000018274 0.000000074 3 6 0.000017811 0.000015494 -0.000003339 4 6 -0.000015998 -0.000026384 -0.000009198 5 6 0.000015593 -0.000033107 0.000023828 6 6 -0.000005230 0.000025988 -0.000005152 7 6 0.000009284 0.000023354 0.000003579 8 6 -0.000005827 -0.000022594 0.000002884 9 1 0.000006847 -0.000003211 -0.000001492 10 1 0.000001581 0.000002700 -0.000001669 11 1 -0.000000019 -0.000002583 0.000001005 12 1 -0.000013680 -0.000014123 -0.000006104 13 1 0.000001039 0.000000066 -0.000000673 14 1 -0.000001981 -0.000004120 -0.000000902 15 1 0.000000747 -0.000000040 0.000000885 16 1 0.000000350 0.000002088 0.000000241 17 16 -0.000045573 0.000011593 -0.000075082 18 8 -0.000006115 -0.000000430 0.000055429 19 8 0.000008740 0.000011445 0.000009121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075082 RMS 0.000017935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039964 RMS 0.000010823 Search for a saddle point. Step number 8 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05277 0.00101 0.00424 0.00965 0.01127 Eigenvalues --- 0.01320 0.01471 0.01534 0.01730 0.01759 Eigenvalues --- 0.01790 0.01933 0.02324 0.02336 0.02659 Eigenvalues --- 0.04112 0.04286 0.04441 0.04450 0.04749 Eigenvalues --- 0.05497 0.06869 0.08502 0.08568 0.09263 Eigenvalues --- 0.10103 0.10366 0.10675 0.10737 0.11156 Eigenvalues --- 0.13483 0.14615 0.16663 0.25890 0.25992 Eigenvalues --- 0.26655 0.26826 0.26895 0.27373 0.27926 Eigenvalues --- 0.28026 0.33523 0.33835 0.36277 0.39597 Eigenvalues --- 0.49325 0.52746 0.53397 0.59996 0.75785 Eigenvalues --- 0.76420 Eigenvectors required to have negative eigenvalues: R8 R14 D25 D44 D5 1 -0.55142 -0.55066 0.17846 -0.17747 0.17155 D15 D26 D47 R9 A31 1 -0.17131 0.16278 -0.16172 -0.13473 0.12504 RFO step: Lambda0=1.556078884D-09 Lambda=-8.80559970D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242018 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81409 -0.00001 0.00000 0.00001 0.00001 2.81410 R2 2.80550 -0.00001 0.00000 -0.00006 -0.00006 2.80544 R3 2.52923 0.00000 0.00000 0.00003 0.00003 2.52926 R4 2.80543 -0.00002 0.00000 0.00002 0.00002 2.80545 R5 2.52928 0.00000 0.00000 -0.00003 -0.00003 2.52926 R6 2.63872 0.00001 0.00000 0.00004 0.00004 2.63876 R7 2.06110 0.00000 0.00000 -0.00001 -0.00001 2.06109 R8 4.29954 -0.00001 0.00000 -0.00093 -0.00093 4.29861 R9 2.66600 -0.00001 0.00000 -0.00002 -0.00002 2.66598 R10 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R11 2.63879 0.00004 0.00000 -0.00003 -0.00003 2.63876 R12 2.05392 0.00000 0.00000 0.00000 0.00000 2.05393 R13 2.06108 0.00000 0.00000 0.00002 0.00002 2.06109 R14 4.29760 0.00000 0.00000 0.00105 0.00105 4.29865 R15 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R18 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R19 2.70691 -0.00001 0.00000 0.00000 0.00000 2.70691 R20 2.69854 0.00001 0.00000 0.00002 0.00002 2.69856 A1 1.97748 0.00000 0.00000 0.00008 0.00008 1.97756 A2 2.17530 0.00000 0.00000 -0.00010 -0.00010 2.17519 A3 2.13039 0.00000 0.00000 0.00003 0.00003 2.13042 A4 1.97760 0.00001 0.00000 -0.00005 -0.00005 1.97755 A5 2.17512 0.00000 0.00000 0.00008 0.00008 2.17520 A6 2.13045 -0.00001 0.00000 -0.00003 -0.00003 2.13042 A7 2.07621 0.00000 0.00000 -0.00043 -0.00043 2.07579 A8 2.03776 0.00000 0.00000 0.00015 0.00015 2.03791 A9 1.51814 -0.00002 0.00000 0.00054 0.00054 1.51867 A10 2.10022 0.00000 0.00000 0.00001 0.00001 2.10023 A11 1.58335 0.00002 0.00000 0.00038 0.00038 1.58373 A12 1.95395 0.00000 0.00000 -0.00031 -0.00031 1.95365 A13 2.03616 0.00000 0.00000 -0.00006 -0.00006 2.03610 A14 2.12247 0.00000 0.00000 0.00002 0.00002 2.12249 A15 2.10887 0.00000 0.00000 0.00002 0.00002 2.10889 A16 2.03601 0.00000 0.00000 0.00009 0.00009 2.03610 A17 2.10892 0.00000 0.00000 -0.00003 -0.00003 2.10889 A18 2.12252 0.00000 0.00000 -0.00004 -0.00004 2.12249 A19 2.07532 0.00000 0.00000 0.00047 0.00047 2.07579 A20 2.03804 0.00000 0.00000 -0.00013 -0.00013 2.03791 A21 1.51981 -0.00002 0.00000 -0.00115 -0.00115 1.51866 A22 2.10040 -0.00001 0.00000 -0.00017 -0.00017 2.10023 A23 1.58365 0.00002 0.00000 0.00008 0.00008 1.58372 A24 1.95296 0.00001 0.00000 0.00070 0.00070 1.95366 A25 2.15374 0.00000 0.00000 -0.00001 -0.00001 2.15374 A26 2.15606 0.00000 0.00000 0.00001 0.00001 2.15607 A27 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A28 2.15373 0.00000 0.00000 0.00000 0.00000 2.15374 A29 2.15608 0.00000 0.00000 -0.00001 -0.00001 2.15607 A30 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A31 1.25108 0.00000 0.00000 -0.00001 -0.00001 1.25107 A32 1.92250 -0.00003 0.00000 -0.00164 -0.00164 1.92086 A33 2.00292 0.00001 0.00000 0.00075 0.00075 2.00367 A34 1.91960 0.00001 0.00000 0.00121 0.00121 1.92081 A35 2.00384 0.00001 0.00000 -0.00017 -0.00017 2.00366 A36 2.16102 0.00000 0.00000 -0.00010 -0.00010 2.16092 D1 -0.00337 0.00001 0.00000 0.00340 0.00340 0.00003 D2 -3.13955 0.00001 0.00000 0.00426 0.00426 -3.13529 D3 3.13103 0.00001 0.00000 0.00432 0.00432 3.13535 D4 -0.00515 0.00001 0.00000 0.00518 0.00518 0.00003 D5 0.65220 -0.00001 0.00000 -0.00269 -0.00269 0.64951 D6 -2.87926 -0.00001 0.00000 -0.00228 -0.00228 -2.88154 D7 -0.90512 -0.00001 0.00000 -0.00211 -0.00211 -0.90723 D8 -2.48241 -0.00001 0.00000 -0.00359 -0.00359 -2.48600 D9 0.26931 -0.00001 0.00000 -0.00317 -0.00317 0.26614 D10 2.24346 -0.00001 0.00000 -0.00301 -0.00301 2.24045 D11 -0.00132 0.00000 0.00000 -0.00028 -0.00028 -0.00160 D12 3.14109 0.00000 0.00000 -0.00029 -0.00029 3.14080 D13 3.13248 0.00000 0.00000 0.00072 0.00072 3.13320 D14 -0.00830 0.00000 0.00000 0.00071 0.00071 -0.00759 D15 -0.64699 -0.00001 0.00000 -0.00256 -0.00256 -0.64955 D16 2.88335 -0.00001 0.00000 -0.00184 -0.00184 2.88151 D17 0.90901 0.00000 0.00000 -0.00180 -0.00180 0.90721 D18 2.48934 -0.00001 0.00000 -0.00339 -0.00339 2.48595 D19 -0.26350 -0.00001 0.00000 -0.00268 -0.00268 -0.26618 D20 -2.23785 0.00000 0.00000 -0.00264 -0.00264 -2.24048 D21 0.00171 0.00000 0.00000 -0.00011 -0.00011 0.00159 D22 -3.14066 0.00000 0.00000 -0.00015 -0.00015 -3.14080 D23 -3.13402 0.00001 0.00000 0.00082 0.00082 -3.13319 D24 0.00681 0.00000 0.00000 0.00079 0.00079 0.00759 D25 0.67015 0.00000 0.00000 0.00055 0.00055 0.67071 D26 -2.65940 0.00000 0.00000 0.00040 0.00040 -2.65900 D27 -2.87439 0.00000 0.00000 -0.00016 -0.00016 -2.87455 D28 0.07924 -0.00001 0.00000 -0.00031 -0.00031 0.07893 D29 -0.84740 0.00001 0.00000 -0.00028 -0.00028 -0.84768 D30 2.10623 0.00001 0.00000 -0.00043 -0.00043 2.10580 D31 -1.10319 -0.00001 0.00000 0.00031 0.00031 -1.10288 D32 -2.93908 -0.00003 0.00000 -0.00141 -0.00141 -2.94050 D33 0.80825 0.00000 0.00000 -0.00003 -0.00003 0.80822 D34 0.97308 -0.00001 0.00000 -0.00015 -0.00015 0.97293 D35 -0.86281 -0.00003 0.00000 -0.00187 -0.00187 -0.86468 D36 2.88452 0.00000 0.00000 -0.00049 -0.00049 2.88403 D37 3.12580 0.00000 0.00000 -0.00004 -0.00004 3.12575 D38 1.28990 -0.00002 0.00000 -0.00176 -0.00176 1.28814 D39 -1.24595 0.00001 0.00000 -0.00038 -0.00038 -1.24634 D40 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00001 D41 2.95465 0.00000 0.00000 0.00040 0.00040 2.95505 D42 -2.95545 0.00000 0.00000 0.00042 0.00042 -2.95503 D43 -0.00054 0.00000 0.00000 0.00055 0.00055 0.00001 D44 -0.67139 0.00000 0.00000 0.00069 0.00069 -0.67070 D45 2.87430 0.00000 0.00000 0.00024 0.00024 2.87454 D46 0.84825 -0.00001 0.00000 -0.00059 -0.00059 0.84766 D47 2.65845 0.00000 0.00000 0.00056 0.00056 2.65901 D48 -0.07904 0.00001 0.00000 0.00011 0.00011 -0.07893 D49 -2.10509 -0.00001 0.00000 -0.00072 -0.00072 -2.10581 D50 1.10213 0.00002 0.00000 0.00076 0.00076 1.10289 D51 2.94189 -0.00002 0.00000 -0.00132 -0.00132 2.94057 D52 -0.80811 0.00000 0.00000 -0.00010 -0.00010 -0.80821 D53 -0.97321 0.00002 0.00000 0.00028 0.00028 -0.97293 D54 0.86655 -0.00002 0.00000 -0.00180 -0.00180 0.86475 D55 -2.88344 0.00000 0.00000 -0.00058 -0.00058 -2.88403 D56 -3.12599 0.00001 0.00000 0.00024 0.00024 -3.12575 D57 -1.28623 -0.00003 0.00000 -0.00185 -0.00185 -1.28807 D58 1.24696 0.00000 0.00000 -0.00063 -0.00063 1.24634 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.010133 0.001800 NO RMS Displacement 0.002420 0.001200 NO Predicted change in Energy=-4.395008D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244599 -0.145188 -0.743172 2 6 0 -1.243611 -0.136253 0.745957 3 6 0 -0.000678 -0.694043 1.335838 4 6 0 0.610923 -1.785328 0.715437 5 6 0 0.609972 -1.793812 -0.695315 6 6 0 -0.002465 -0.710059 -1.327970 7 6 0 -2.251571 0.297370 -1.505756 8 6 0 -2.249586 0.315397 1.504513 9 1 0 0.174892 -0.491887 2.393145 10 1 0 1.211934 -2.496310 1.276351 11 1 0 1.210228 -2.511497 -1.248447 12 1 0 0.171684 -0.520636 -2.387867 13 1 0 -3.168059 0.705486 -1.103148 14 1 0 -3.166623 0.718633 1.098257 15 1 0 -2.233119 0.283154 -2.585713 16 1 0 -2.229698 0.314138 2.584538 17 16 0 1.140483 0.745713 -0.005520 18 8 0 2.534838 0.417628 -0.004533 19 8 0 0.638724 2.082655 -0.013218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489156 0.000000 3 C 2.484123 1.484578 0.000000 4 C 2.874120 2.481870 1.396372 0.000000 5 C 2.481872 2.874115 2.389135 1.410778 0.000000 6 C 1.484576 2.484123 2.663856 2.389134 1.396371 7 C 1.338425 2.504839 3.758200 4.179139 3.635696 8 C 2.504840 1.338425 2.470831 3.635684 4.179124 9 H 3.460006 2.202692 1.090683 2.162826 3.379776 10 H 3.954846 3.446866 2.173047 1.086892 2.177918 11 H 3.446868 3.954839 3.383483 2.177919 1.086892 12 H 2.202689 3.460009 3.731722 3.379774 2.162823 13 H 2.133758 2.798430 4.235520 4.877716 4.548224 14 H 2.798433 2.133758 3.474955 4.548212 4.877700 15 H 2.134386 3.500722 4.617063 4.823359 3.996319 16 H 3.500723 2.134386 2.746673 3.996302 4.823341 17 S 2.650746 2.650752 2.274728 2.684471 2.684482 18 O 3.891849 3.891875 3.075914 3.012113 3.012101 19 O 3.007162 3.007172 3.152593 3.936116 3.936125 6 7 8 9 10 6 C 0.000000 7 C 2.470830 0.000000 8 C 3.758201 3.010323 0.000000 9 H 3.731722 4.659621 2.705451 0.000000 10 H 3.383481 5.247917 4.465408 2.518014 0.000000 11 H 2.173045 4.465421 5.247898 4.290913 2.524845 12 H 1.090683 2.705443 4.659627 4.781099 4.290909 13 H 3.474953 1.081019 2.792070 4.983280 5.924344 14 H 4.235521 2.792072 1.081019 3.782568 5.435011 15 H 2.746672 1.080209 4.090387 5.584643 5.874466 16 H 4.617063 4.090387 1.080209 2.543297 4.631933 17 S 2.274748 3.736007 3.736033 2.866638 3.486978 18 O 3.075885 5.017752 5.017806 3.485029 3.446995 19 O 3.152610 3.710622 3.710666 3.554433 4.791501 11 12 13 14 15 11 H 0.000000 12 H 2.518010 0.000000 13 H 5.435024 3.782560 0.000000 14 H 5.924322 4.983287 2.201444 0.000000 15 H 4.631953 2.543286 1.802908 3.825272 0.000000 16 H 5.874443 5.584648 3.825271 1.802908 5.170346 17 S 3.486997 2.866668 4.446340 4.446372 4.272300 18 O 3.446982 3.484984 5.814881 5.814930 5.423466 19 O 4.791517 3.554463 4.192391 4.192446 4.254811 16 17 18 19 16 H 0.000000 17 S 4.272328 0.000000 18 O 5.423542 1.432433 0.000000 19 O 4.254861 1.428018 2.523417 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 1.257255 0.121318 -0.744595 2 6 0 1.257277 0.121404 0.744561 3 6 0 0.023666 0.702105 1.331895 4 6 0 -0.571293 1.799042 0.705309 5 6 0 -0.571299 1.798980 -0.705469 6 6 0 0.023645 0.701984 -1.331962 7 6 0 2.256602 -0.341523 -1.505165 8 6 0 2.256660 -0.341314 1.505158 9 1 0 -0.154224 0.509114 2.390526 10 1 0 -1.160690 2.522707 1.262313 11 1 0 -1.160697 2.522598 -1.262532 12 1 0 -0.154260 0.508900 -2.390573 13 1 0 3.166913 -0.761468 -1.100714 14 1 0 3.166972 -0.761280 1.100730 15 1 0 2.237540 -0.333551 -2.585177 16 1 0 2.237628 -0.333215 2.585169 17 16 0 -1.140883 -0.727728 0.000057 18 8 0 -2.529941 -0.377896 0.000001 19 8 0 -0.660076 -2.072370 0.000118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558233 0.9999504 0.9241368 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 347.0964245609 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 2\hnt14_ALTtype2tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005024 -0.000125 -0.000053 Ang= 0.58 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) = 0.177621671041E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0005 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 0.000000389 0.000002308 0.000000193 2 6 0.000000972 0.000002337 -0.000000446 3 6 -0.000004090 0.000003921 0.000004337 4 6 0.000003061 -0.000006697 -0.000003668 5 6 0.000003585 -0.000006164 0.000004542 6 6 -0.000005101 0.000004508 -0.000004512 7 6 -0.000000676 -0.000001125 0.000000165 8 6 -0.000000383 -0.000000874 0.000000070 9 1 0.000000038 0.000000604 0.000000047 10 1 0.000000489 -0.000000056 -0.000000241 11 1 0.000000756 -0.000000052 0.000000236 12 1 0.000000308 0.000000847 0.000000072 13 1 0.000000039 0.000000066 -0.000000052 14 1 -0.000000064 -0.000000063 -0.000000006 15 1 0.000000080 0.000000097 0.000000039 16 1 0.000000034 0.000000121 0.000000007 17 16 0.000001295 0.000000340 -0.000002456 18 8 -0.000000416 0.000000062 0.000001063 19 8 -0.000000315 -0.000000181 0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006697 RMS 0.000002230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008474 RMS 0.000001142 Search for a saddle point. Step number 9 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 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05255 0.00179 0.00435 0.00966 0.01236 Eigenvalues --- 0.01316 0.01469 0.01539 0.01726 0.01752 Eigenvalues --- 0.01792 0.01932 0.02323 0.02328 0.02660 Eigenvalues --- 0.04112 0.04288 0.04441 0.04449 0.04747 Eigenvalues --- 0.05530 0.06878 0.08502 0.08568 0.09258 Eigenvalues --- 0.10102 0.10366 0.10675 0.10738 0.11156 Eigenvalues --- 0.13485 0.14615 0.16663 0.25889 0.25992 Eigenvalues --- 0.26654 0.26826 0.26895 0.27373 0.27926 Eigenvalues --- 0.28026 0.33521 0.33834 0.36238 0.39594 Eigenvalues --- 0.49324 0.52745 0.53392 0.59864 0.75785 Eigenvalues --- 0.76419 Eigenvectors required to have negative eigenvalues: R8 R14 D44 D25 D5 1 -0.55281 -0.55184 -0.17784 0.17752 0.17264 D15 D26 D47 R9 A31 1 -0.16976 0.15876 -0.15871 -0.13526 0.12527 RFO step: Lambda0=2.179794539D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003414 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 2.81410 0.00000 0.00000 0.00000 0.00000 2.81410 R2 2.80544 0.00000 0.00000 0.00000 0.00000 2.80544 R3 2.52926 0.00000 0.00000 0.00000 0.00000 2.52926 R4 2.80545 0.00000 0.00000 0.00000 0.00000 2.80544 R5 2.52926 0.00000 0.00000 0.00000 0.00000 2.52926 R6 2.63876 0.00001 0.00000 0.00001 0.00001 2.63877 R7 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R8 4.29861 0.00000 0.00000 0.00003 0.00003 4.29864 R9 2.66598 0.00000 0.00000 0.00000 0.00000 2.66598 R10 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R11 2.63876 0.00001 0.00000 0.00001 0.00001 2.63877 R12 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R13 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R14 4.29865 0.00000 0.00000 -0.00001 -0.00001 4.29864 R15 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R18 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R19 2.70691 0.00000 0.00000 0.00000 0.00000 2.70690 R20 2.69856 0.00000 0.00000 0.00000 0.00000 2.69856 A1 1.97756 0.00000 0.00000 0.00000 0.00000 1.97756 A2 2.17519 0.00000 0.00000 0.00000 0.00000 2.17519 A3 2.13042 0.00000 0.00000 0.00000 0.00000 2.13042 A4 1.97755 0.00000 0.00000 0.00000 0.00000 1.97756 A5 2.17520 0.00000 0.00000 0.00000 0.00000 2.17519 A6 2.13042 0.00000 0.00000 0.00000 0.00000 2.13042 A7 2.07579 0.00000 0.00000 0.00001 0.00001 2.07579 A8 2.03791 0.00000 0.00000 0.00000 0.00000 2.03791 A9 1.51867 0.00000 0.00000 -0.00001 -0.00001 1.51866 A10 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A11 1.58373 0.00000 0.00000 -0.00001 -0.00001 1.58372 A12 1.95365 0.00000 0.00000 0.00000 0.00000 1.95365 A13 2.03610 0.00000 0.00000 0.00000 0.00000 2.03610 A14 2.12249 0.00000 0.00000 0.00000 0.00000 2.12248 A15 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A16 2.03610 0.00000 0.00000 0.00000 0.00000 2.03610 A17 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A18 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A19 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A20 2.03791 0.00000 0.00000 0.00000 0.00000 2.03791 A21 1.51866 0.00000 0.00000 0.00001 0.00001 1.51867 A22 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A23 1.58372 0.00000 0.00000 0.00000 0.00000 1.58372 A24 1.95366 0.00000 0.00000 -0.00002 -0.00002 1.95364 A25 2.15374 0.00000 0.00000 0.00000 0.00000 2.15374 A26 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A27 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A28 2.15374 0.00000 0.00000 0.00000 0.00000 2.15374 A29 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A30 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A31 1.25107 0.00000 0.00000 0.00000 0.00000 1.25107 A32 1.92086 0.00000 0.00000 -0.00003 -0.00003 1.92083 A33 2.00367 0.00000 0.00000 -0.00001 -0.00001 2.00365 A34 1.92081 0.00000 0.00000 0.00004 0.00004 1.92086 A35 2.00366 0.00000 0.00000 -0.00001 -0.00001 2.00366 A36 2.16092 0.00000 0.00000 0.00000 0.00000 2.16092 D1 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D2 -3.13529 0.00000 0.00000 -0.00003 -0.00003 -3.13532 D3 3.13535 0.00000 0.00000 -0.00008 -0.00008 3.13527 D4 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D5 0.64951 0.00000 0.00000 0.00003 0.00003 0.64953 D6 -2.88154 0.00000 0.00000 0.00004 0.00004 -2.88150 D7 -0.90723 0.00000 0.00000 0.00002 0.00002 -0.90721 D8 -2.48600 0.00000 0.00000 0.00006 0.00006 -2.48594 D9 0.26614 0.00000 0.00000 0.00007 0.00007 0.26621 D10 2.24045 0.00000 0.00000 0.00005 0.00005 2.24051 D11 -0.00160 0.00000 0.00000 0.00002 0.00002 -0.00158 D12 3.14080 0.00000 0.00000 0.00001 0.00001 3.14081 D13 3.13320 0.00000 0.00000 -0.00001 -0.00001 3.13318 D14 -0.00759 0.00000 0.00000 -0.00002 -0.00002 -0.00761 D15 -0.64955 0.00000 0.00000 0.00004 0.00004 -0.64950 D16 2.88151 0.00000 0.00000 0.00002 0.00002 2.88153 D17 0.90721 0.00000 0.00000 0.00002 0.00002 0.90723 D18 2.48595 0.00000 0.00000 0.00003 0.00003 2.48598 D19 -0.26618 0.00000 0.00000 0.00001 0.00001 -0.26618 D20 -2.24048 0.00000 0.00000 0.00001 0.00001 -2.24047 D21 0.00159 0.00000 0.00000 -0.00001 -0.00001 0.00158 D22 -3.14080 0.00000 0.00000 -0.00001 -0.00001 -3.14081 D23 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D24 0.00759 0.00000 0.00000 0.00001 0.00001 0.00760 D25 0.67071 0.00000 0.00000 -0.00001 -0.00001 0.67070 D26 -2.65900 0.00000 0.00000 -0.00002 -0.00002 -2.65903 D27 -2.87455 0.00000 0.00000 0.00001 0.00001 -2.87454 D28 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D29 -0.84768 0.00000 0.00000 0.00001 0.00001 -0.84767 D30 2.10580 0.00000 0.00000 0.00000 0.00000 2.10579 D31 -1.10288 0.00000 0.00000 -0.00001 -0.00001 -1.10289 D32 -2.94050 0.00000 0.00000 -0.00006 -0.00006 -2.94055 D33 0.80822 0.00000 0.00000 -0.00001 -0.00001 0.80820 D34 0.97293 0.00000 0.00000 0.00000 0.00000 0.97293 D35 -0.86468 0.00000 0.00000 -0.00005 -0.00005 -0.86473 D36 2.88403 0.00000 0.00000 -0.00001 -0.00001 2.88402 D37 3.12575 0.00000 0.00000 0.00000 0.00000 3.12575 D38 1.28814 0.00000 0.00000 -0.00005 -0.00005 1.28808 D39 -1.24634 0.00000 0.00000 -0.00001 -0.00001 -1.24634 D40 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D41 2.95505 0.00000 0.00000 -0.00002 -0.00002 2.95502 D42 -2.95503 0.00000 0.00000 0.00000 0.00000 -2.95503 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D44 -0.67070 0.00000 0.00000 0.00000 0.00000 -0.67070 D45 2.87454 0.00000 0.00000 -0.00001 -0.00001 2.87454 D46 0.84766 0.00000 0.00000 0.00001 0.00001 0.84768 D47 2.65901 0.00000 0.00000 0.00002 0.00002 2.65902 D48 -0.07893 0.00000 0.00000 0.00000 0.00000 -0.07893 D49 -2.10581 0.00000 0.00000 0.00003 0.00003 -2.10579 D50 1.10289 0.00000 0.00000 -0.00001 -0.00001 1.10288 D51 2.94057 0.00000 0.00000 -0.00005 -0.00005 2.94052 D52 -0.80821 0.00000 0.00000 0.00000 0.00000 -0.80821 D53 -0.97293 0.00000 0.00000 -0.00001 -0.00001 -0.97293 D54 0.86475 0.00000 0.00000 -0.00005 -0.00005 0.86470 D55 -2.88403 0.00000 0.00000 0.00001 0.00001 -2.88402 D56 -3.12575 0.00000 0.00000 0.00000 0.00000 -3.12575 D57 -1.28807 0.00000 0.00000 -0.00004 -0.00004 -1.28812 D58 1.24634 0.00000 0.00000 0.00001 0.00001 1.24634 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000151 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-3.096909D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4846 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3384 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4846 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3384 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3964 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0907 -DE/DX = 0.0 ! ! R8 R(3,17) 2.2747 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4108 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0869 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0869 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0907 -DE/DX = 0.0 ! ! R14 R(6,17) 2.2747 -DE/DX = 0.0 ! ! R15 R(7,13) 1.081 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0802 -DE/DX = 0.0 ! ! R17 R(8,14) 1.081 -DE/DX = 0.0 ! ! R18 R(8,16) 1.0802 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4324 -DE/DX = 0.0 ! ! R20 R(17,19) 1.428 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3056 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.6294 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.0639 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.3055 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.6296 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.064 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.9338 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.7637 -DE/DX = 0.0 ! ! A9 A(2,3,17) 87.0136 -DE/DX = 0.0 ! ! A10 A(4,3,9) 120.3344 -DE/DX = 0.0 ! ! A11 A(4,3,17) 90.7408 -DE/DX = 0.0 ! ! A12 A(9,3,17) 111.9357 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.6597 -DE/DX = 0.0 ! ! A14 A(3,4,10) 121.6095 -DE/DX = 0.0 ! ! A15 A(5,4,10) 120.8306 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.6597 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.8306 -DE/DX = 0.0 ! ! A18 A(6,5,11) 121.6095 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.9342 -DE/DX = 0.0 ! ! A20 A(1,6,12) 116.7635 -DE/DX = 0.0 ! ! A21 A(1,6,17) 87.0127 -DE/DX = 0.0 ! ! A22 A(5,6,12) 120.3343 -DE/DX = 0.0 ! ! A23 A(5,6,17) 90.7406 -DE/DX = 0.0 ! ! A24 A(12,6,17) 111.9365 -DE/DX = 0.0 ! ! A25 A(1,7,13) 123.4 -DE/DX = 0.0 ! ! A26 A(1,7,15) 123.5336 -DE/DX = 0.0 ! ! A27 A(13,7,15) 113.0664 -DE/DX = 0.0 ! ! A28 A(2,8,14) 123.4 -DE/DX = 0.0 ! ! A29 A(2,8,16) 123.5336 -DE/DX = 0.0 ! ! A30 A(14,8,16) 113.0664 -DE/DX = 0.0 ! ! A31 A(3,17,6) 71.6809 -DE/DX = 0.0 ! ! A32 A(3,17,18) 110.0573 -DE/DX = 0.0 ! ! A33 A(3,17,19) 114.8016 -DE/DX = 0.0 ! ! A34 A(6,17,18) 110.0546 -DE/DX = 0.0 ! ! A35 A(6,17,19) 114.8015 -DE/DX = 0.0 ! ! A36 A(18,17,19) 123.8115 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0016 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.6387 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.6422 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 37.2139 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -165.1001 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -51.9805 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -142.4371 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 15.2489 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 128.3684 -DE/DX = 0.0 ! ! D11 D(2,1,7,13) -0.0915 -DE/DX = 0.0 ! ! D12 D(2,1,7,15) 179.9546 -DE/DX = 0.0 ! ! D13 D(6,1,7,13) 179.5189 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) -0.4349 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -37.2162 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 165.0982 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) 51.979 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 142.4345 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -15.2511 -DE/DX = 0.0 ! ! D20 D(8,2,3,17) -128.3702 -DE/DX = 0.0 ! ! D21 D(1,2,8,14) 0.0913 -DE/DX = 0.0 ! ! D22 D(1,2,8,16) -179.9548 -DE/DX = 0.0 ! ! D23 D(3,2,8,14) -179.5188 -DE/DX = 0.0 ! ! D24 D(3,2,8,16) 0.435 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 38.4286 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -152.3496 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -164.6995 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 4.5223 -DE/DX = 0.0 ! ! D29 D(17,3,4,5) -48.5685 -DE/DX = 0.0 ! ! D30 D(17,3,4,10) 120.6533 -DE/DX = 0.0 ! ! D31 D(2,3,17,6) -63.1905 -DE/DX = 0.0 ! ! D32 D(2,3,17,18) -168.478 -DE/DX = 0.0 ! ! D33 D(2,3,17,19) 46.3074 -DE/DX = 0.0 ! ! D34 D(4,3,17,6) 55.7449 -DE/DX = 0.0 ! ! D35 D(4,3,17,18) -49.5427 -DE/DX = 0.0 ! ! D36 D(4,3,17,19) 165.2427 -DE/DX = 0.0 ! ! D37 D(9,3,17,6) 179.0924 -DE/DX = 0.0 ! ! D38 D(9,3,17,18) 73.8049 -DE/DX = 0.0 ! ! D39 D(9,3,17,19) -71.4098 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 0.0004 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) 169.3116 -DE/DX = 0.0 ! ! D42 D(10,4,5,6) -169.3109 -DE/DX = 0.0 ! ! D43 D(10,4,5,11) 0.0004 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -38.4285 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 164.6992 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 48.5674 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 152.3498 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) -4.5225 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) -120.6543 -DE/DX = 0.0 ! ! D50 D(1,6,17,3) 63.191 -DE/DX = 0.0 ! ! D51 D(1,6,17,18) 168.4821 -DE/DX = 0.0 ! ! D52 D(1,6,17,19) -46.3069 -DE/DX = 0.0 ! ! D53 D(5,6,17,3) -55.7448 -DE/DX = 0.0 ! ! D54 D(5,6,17,18) 49.5464 -DE/DX = 0.0 ! ! D55 D(5,6,17,19) -165.2427 -DE/DX = 0.0 ! ! D56 D(12,6,17,3) -179.0923 -DE/DX = 0.0 ! ! D57 D(12,6,17,18) -73.8011 -DE/DX = 0.0 ! ! D58 D(12,6,17,19) 71.4098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244599 -0.145188 -0.743172 2 6 0 -1.243611 -0.136253 0.745957 3 6 0 -0.000678 -0.694043 1.335838 4 6 0 0.610923 -1.785328 0.715437 5 6 0 0.609972 -1.793812 -0.695315 6 6 0 -0.002465 -0.710059 -1.327970 7 6 0 -2.251571 0.297370 -1.505756 8 6 0 -2.249586 0.315397 1.504513 9 1 0 0.174892 -0.491887 2.393145 10 1 0 1.211934 -2.496310 1.276351 11 1 0 1.210228 -2.511497 -1.248447 12 1 0 0.171684 -0.520636 -2.387867 13 1 0 -3.168059 0.705486 -1.103148 14 1 0 -3.166623 0.718633 1.098257 15 1 0 -2.233119 0.283154 -2.585713 16 1 0 -2.229698 0.314138 2.584538 17 16 0 1.140483 0.745713 -0.005520 18 8 0 2.534838 0.417628 -0.004533 19 8 0 0.638724 2.082655 -0.013218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489156 0.000000 3 C 2.484123 1.484578 0.000000 4 C 2.874120 2.481870 1.396372 0.000000 5 C 2.481872 2.874115 2.389135 1.410778 0.000000 6 C 1.484576 2.484123 2.663856 2.389134 1.396371 7 C 1.338425 2.504839 3.758200 4.179139 3.635696 8 C 2.504840 1.338425 2.470831 3.635684 4.179124 9 H 3.460006 2.202692 1.090683 2.162826 3.379776 10 H 3.954846 3.446866 2.173047 1.086892 2.177918 11 H 3.446868 3.954839 3.383483 2.177919 1.086892 12 H 2.202689 3.460009 3.731722 3.379774 2.162823 13 H 2.133758 2.798430 4.235520 4.877716 4.548224 14 H 2.798433 2.133758 3.474955 4.548212 4.877700 15 H 2.134386 3.500722 4.617063 4.823359 3.996319 16 H 3.500723 2.134386 2.746673 3.996302 4.823341 17 S 2.650746 2.650752 2.274728 2.684471 2.684482 18 O 3.891849 3.891875 3.075914 3.012113 3.012101 19 O 3.007162 3.007172 3.152593 3.936116 3.936125 6 7 8 9 10 6 C 0.000000 7 C 2.470830 0.000000 8 C 3.758201 3.010323 0.000000 9 H 3.731722 4.659621 2.705451 0.000000 10 H 3.383481 5.247917 4.465408 2.518014 0.000000 11 H 2.173045 4.465421 5.247898 4.290913 2.524845 12 H 1.090683 2.705443 4.659627 4.781099 4.290909 13 H 3.474953 1.081019 2.792070 4.983280 5.924344 14 H 4.235521 2.792072 1.081019 3.782568 5.435011 15 H 2.746672 1.080209 4.090387 5.584643 5.874466 16 H 4.617063 4.090387 1.080209 2.543297 4.631933 17 S 2.274748 3.736007 3.736033 2.866638 3.486978 18 O 3.075885 5.017752 5.017806 3.485029 3.446995 19 O 3.152610 3.710622 3.710666 3.554433 4.791501 11 12 13 14 15 11 H 0.000000 12 H 2.518010 0.000000 13 H 5.435024 3.782560 0.000000 14 H 5.924322 4.983287 2.201444 0.000000 15 H 4.631953 2.543286 1.802908 3.825272 0.000000 16 H 5.874443 5.584648 3.825271 1.802908 5.170346 17 S 3.486997 2.866668 4.446340 4.446372 4.272300 18 O 3.446982 3.484984 5.814881 5.814930 5.423466 19 O 4.791517 3.554463 4.192391 4.192446 4.254811 16 17 18 19 16 H 0.000000 17 S 4.272328 0.000000 18 O 5.423542 1.432433 0.000000 19 O 4.254861 1.428018 2.523417 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 1.257255 0.121318 -0.744595 2 6 0 1.257277 0.121404 0.744561 3 6 0 0.023666 0.702105 1.331895 4 6 0 -0.571293 1.799042 0.705309 5 6 0 -0.571299 1.798980 -0.705469 6 6 0 0.023645 0.701984 -1.331962 7 6 0 2.256602 -0.341523 -1.505165 8 6 0 2.256660 -0.341314 1.505158 9 1 0 -0.154224 0.509114 2.390526 10 1 0 -1.160690 2.522707 1.262313 11 1 0 -1.160697 2.522598 -1.262532 12 1 0 -0.154260 0.508900 -2.390573 13 1 0 3.166913 -0.761468 -1.100714 14 1 0 3.166972 -0.761280 1.100730 15 1 0 2.237540 -0.333551 -2.585177 16 1 0 2.237628 -0.333215 2.585169 17 16 0 -1.140883 -0.727728 0.000057 18 8 0 -2.529941 -0.377896 0.000001 19 8 0 -0.660076 -2.072370 0.000118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558233 0.9999504 0.9241368 ********************************************************************** 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 -- -1.18648 -1.11998 -1.08965 -1.02231 -0.99769 Alpha occ. eigenvalues -- -0.90485 -0.86409 -0.77738 -0.73792 -0.72958 Alpha occ. eigenvalues -- -0.64406 -0.61733 -0.61376 -0.57274 -0.55438 Alpha occ. eigenvalues -- -0.55149 -0.53566 -0.53545 -0.52058 -0.50464 Alpha occ. eigenvalues -- -0.47124 -0.46589 -0.44390 -0.43753 -0.43594 Alpha occ. eigenvalues -- -0.41189 -0.39882 -0.34016 -0.33087 Alpha virt. eigenvalues -- -0.05051 -0.01419 0.00736 0.03210 0.05599 Alpha virt. eigenvalues -- 0.06690 0.09503 0.12220 0.12741 0.14147 Alpha virt. eigenvalues -- 0.15097 0.15808 0.17686 0.18753 0.19671 Alpha virt. eigenvalues -- 0.19895 0.20378 0.20620 0.20846 0.20961 Alpha virt. eigenvalues -- 0.21634 0.21795 0.22899 0.27940 0.28035 Alpha virt. eigenvalues -- 0.28702 0.29232 0.32706 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18648 -1.11998 -1.08965 -1.02231 -0.99769 1 1 C 1S 0.09110 0.34481 -0.10451 0.33239 0.31577 2 1PX -0.03977 -0.06123 -0.00825 0.14932 0.00493 3 1PY 0.00503 0.03739 0.01994 -0.07836 -0.00093 4 1PZ 0.01789 0.04870 -0.01475 0.01429 -0.20993 5 2 C 1S 0.09110 0.34482 -0.10451 0.33239 -0.31577 6 1PX -0.03977 -0.06124 -0.00825 0.14933 -0.00494 7 1PY 0.00503 0.03739 0.01995 -0.07836 0.00091 8 1PZ -0.01789 -0.04870 0.01474 -0.01429 -0.20993 9 3 C 1S 0.11676 0.33791 -0.00255 -0.09213 -0.35440 10 1PX -0.01461 0.02888 -0.04350 0.12154 -0.06299 11 1PY -0.01352 0.03850 0.03314 -0.11485 0.00750 12 1PZ -0.04907 -0.11537 -0.00240 0.04386 -0.01568 13 4 C 1S 0.09856 0.33993 0.06663 -0.33024 -0.14766 14 1PX 0.01036 0.05768 -0.01454 0.00662 -0.03959 15 1PY -0.04599 -0.10021 -0.00977 0.02539 0.06486 16 1PZ -0.02169 -0.06850 -0.01723 0.07588 -0.10456 17 5 C 1S 0.09857 0.33993 0.06663 -0.33024 0.14766 18 1PX 0.01036 0.05768 -0.01454 0.00662 0.03959 19 1PY -0.04599 -0.10020 -0.00977 0.02538 -0.06487 20 1PZ 0.02170 0.06851 0.01723 -0.07588 -0.10455 21 6 C 1S 0.11676 0.33791 -0.00255 -0.09213 0.35440 22 1PX -0.01460 0.02888 -0.04350 0.12154 0.06299 23 1PY -0.01352 0.03851 0.03314 -0.11486 -0.00750 24 1PZ 0.04908 0.11537 0.00239 -0.04385 -0.01568 25 7 C 1S 0.02403 0.14263 -0.06701 0.34087 0.32958 26 1PX -0.01770 -0.06696 0.02292 -0.06616 -0.10261 27 1PY 0.00568 0.03289 -0.00643 0.02892 0.04790 28 1PZ 0.01100 0.05259 -0.02271 0.08992 0.01665 29 8 C 1S 0.02402 0.14264 -0.06701 0.34087 -0.32958 30 1PX -0.01770 -0.06696 0.02292 -0.06616 0.10261 31 1PY 0.00568 0.03289 -0.00643 0.02891 -0.04789 32 1PZ -0.01100 -0.05259 0.02271 -0.08992 0.01665 33 9 H 1S 0.03627 0.10011 -0.00231 -0.01845 -0.16692 34 10 H 1S 0.02550 0.09627 0.02633 -0.12446 -0.06228 35 11 H 1S 0.02550 0.09627 0.02633 -0.12446 0.06228 36 12 H 1S 0.03627 0.10011 -0.00230 -0.01845 0.16692 37 13 H 1S 0.00672 0.04787 -0.02608 0.14730 0.10053 38 14 H 1S 0.00672 0.04787 -0.02608 0.14730 -0.10053 39 15 H 1S 0.00781 0.04628 -0.02116 0.11595 0.14661 40 16 H 1S 0.00781 0.04628 -0.02116 0.11595 -0.14661 41 17 S 1S 0.62810 -0.07735 0.00828 -0.00781 0.00000 42 1PX -0.12449 0.11192 -0.35008 -0.08604 0.00000 43 1PY -0.14043 0.16594 0.30974 0.01992 0.00000 44 1PZ 0.00000 -0.00001 -0.00002 0.00000 -0.06986 45 1D 0 -0.06163 0.01900 -0.00065 -0.00264 0.00000 46 1D+1 0.00001 0.00000 0.00000 0.00000 -0.00625 47 1D-1 -0.00001 0.00000 0.00000 0.00000 -0.00638 48 1D+2 0.00414 0.00174 0.09210 0.02938 0.00000 49 1D-2 -0.05948 0.02985 0.00808 -0.00292 0.00000 50 18 O 1S 0.41209 -0.13342 0.57725 0.17153 0.00000 51 1PX 0.24162 -0.04704 0.18960 0.03853 0.00000 52 1PY -0.08227 0.04799 -0.01692 -0.01957 0.00000 53 1PZ 0.00001 0.00000 0.00001 0.00000 -0.01570 54 19 O 1S 0.42083 -0.19670 -0.56240 -0.11004 0.00000 55 1PX -0.10703 0.05573 0.03065 0.00360 0.00000 56 1PY 0.23456 -0.06417 -0.17916 -0.03011 0.00000 57 1PZ -0.00001 0.00000 0.00001 0.00000 -0.01696 6 7 8 9 10 O O O O O Eigenvalues -- -0.90485 -0.86409 -0.77738 -0.73792 -0.72958 1 1 C 1S -0.11970 -0.12155 0.23372 -0.04584 0.19051 2 1PX -0.15556 0.23552 0.02927 0.02090 -0.15524 3 1PY 0.08019 -0.08182 0.00047 -0.06960 0.04925 4 1PZ 0.08321 -0.07993 0.30640 0.04344 -0.10143 5 2 C 1S 0.11970 -0.12156 0.23373 -0.04583 -0.19051 6 1PX 0.15557 0.23551 0.02926 0.02090 0.15524 7 1PY -0.08017 -0.08181 0.00043 -0.06961 -0.04925 8 1PZ 0.08322 0.07993 -0.30640 -0.04343 -0.10143 9 3 C 1S -0.31690 -0.20446 -0.26492 -0.10823 -0.13753 10 1PX 0.11286 -0.09028 0.07702 -0.08523 -0.19288 11 1PY -0.12131 0.12462 0.00264 -0.06954 0.21766 12 1PZ -0.00375 0.01544 -0.19795 -0.08159 -0.02266 13 4 C 1S -0.27864 0.30983 0.07925 -0.00746 0.26458 14 1PX -0.02590 -0.09769 -0.02881 -0.06322 -0.05932 15 1PY 0.07668 0.14630 0.10962 -0.00867 0.05440 16 1PZ -0.18830 -0.12968 -0.18144 -0.07149 0.16928 17 5 C 1S 0.27865 0.30981 0.07925 -0.00745 -0.26458 18 1PX 0.02589 -0.09769 -0.02881 -0.06322 0.05932 19 1PY -0.07669 0.14632 0.10964 -0.00866 -0.05439 20 1PZ -0.18829 0.12967 0.18143 0.07149 0.16928 21 6 C 1S 0.31689 -0.20447 -0.26492 -0.10824 0.13752 22 1PX -0.11286 -0.09027 0.07703 -0.08523 0.19288 23 1PY 0.12132 0.12461 0.00266 -0.06953 -0.21767 24 1PZ -0.00376 -0.01545 0.19795 0.08160 -0.02264 25 7 C 1S -0.33865 0.29340 -0.18840 0.04331 -0.23386 26 1PX 0.02152 0.07430 -0.05414 0.04727 -0.18649 27 1PY -0.00822 -0.02652 0.02987 -0.04213 0.07809 28 1PZ -0.01256 -0.00180 0.17648 0.00847 0.06660 29 8 C 1S 0.33866 0.29338 -0.18840 0.04331 0.23386 30 1PX -0.02152 0.07430 -0.05414 0.04727 0.18649 31 1PY 0.00821 -0.02651 0.02985 -0.04213 -0.07808 32 1PZ -0.01256 0.00180 -0.17648 -0.00847 0.06661 33 9 H 1S -0.14249 -0.08510 -0.24371 -0.08271 -0.08066 34 10 H 1S -0.14213 0.18727 0.03303 -0.00972 0.21560 35 11 H 1S 0.14214 0.18726 0.03303 -0.00971 -0.21560 36 12 H 1S 0.14249 -0.08510 -0.24371 -0.08271 0.08065 37 13 H 1S -0.14107 0.18121 -0.08991 0.05700 -0.19843 38 14 H 1S 0.14107 0.18120 -0.08991 0.05700 0.19843 39 15 H 1S -0.14872 0.13595 -0.19074 0.01428 -0.15124 40 16 H 1S 0.14873 0.13594 -0.19075 0.01427 0.15124 41 17 S 1S -0.00001 -0.10137 -0.06790 0.49698 0.00000 42 1PX 0.00000 -0.07315 -0.01258 0.07364 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0.00000 0.83988 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.73646 42 1PX 0.00000 0.79630 43 1PY 0.00000 0.00000 0.80550 44 1PZ 0.00000 0.00000 0.00000 0.75344 45 1D 0 0.00000 0.00000 0.00000 0.00000 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56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.43363 52 1PY 0.00000 1.70842 53 1PZ 0.00000 0.00000 1.66722 54 19 O 1S 0.00000 0.00000 0.00000 1.87527 55 1PX 0.00000 0.00000 0.00000 0.00000 1.67112 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.47177 57 1PZ 0.00000 1.65726 Gross orbital populations: 1 1 1 C 1S 1.09045 2 1PX 0.94759 3 1PY 0.97147 4 1PZ 0.95140 5 2 C 1S 1.09045 6 1PX 0.94759 7 1PY 0.97147 8 1PZ 0.95141 9 3 C 1S 1.12752 10 1PX 1.01088 11 1PY 1.01585 12 1PZ 1.08737 13 4 C 1S 1.10994 14 1PX 1.02882 15 1PY 1.00764 16 1PZ 0.99761 17 5 C 1S 1.10994 18 1PX 1.02880 19 1PY 1.00762 20 1PZ 0.99761 21 6 C 1S 1.12751 22 1PX 1.01089 23 1PY 1.01586 24 1PZ 1.08737 25 7 C 1S 1.12151 26 1PX 1.07049 27 1PY 1.03786 28 1PZ 1.11501 29 8 C 1S 1.12151 30 1PX 1.07049 31 1PY 1.03787 32 1PZ 1.11501 33 9 H 1S 0.83794 34 10 H 1S 0.83951 35 11 H 1S 0.83951 36 12 H 1S 0.83794 37 13 H 1S 0.83612 38 14 H 1S 0.83612 39 15 H 1S 0.83988 40 16 H 1S 0.83988 41 17 S 1S 1.73646 42 1PX 0.79630 43 1PY 0.80550 44 1PZ 0.75344 45 1D 0 0.05673 46 1D+1 0.05553 47 1D-1 0.05247 48 1D+2 0.11211 49 1D-2 0.17991 50 18 O 1S 1.87714 51 1PX 1.43363 52 1PY 1.70842 53 1PZ 1.66722 54 19 O 1S 1.87527 55 1PX 1.67112 56 1PY 1.47177 57 1PZ 1.65726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.960907 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.960909 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.241618 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144006 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143984 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.241634 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.344876 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.344875 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837942 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839513 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839515 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837940 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836123 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836122 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839883 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839884 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.548439 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.686407 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.675422 Mulliken charges: 1 1 C 0.039093 2 C 0.039091 3 C -0.241618 4 C -0.144006 5 C -0.143984 6 C -0.241634 7 C -0.344876 8 C -0.344875 9 H 0.162058 10 H 0.160487 11 H 0.160485 12 H 0.162060 13 H 0.163877 14 H 0.163878 15 H 0.160117 16 H 0.160116 17 S 1.451561 18 O -0.686407 19 O -0.675422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039093 2 C 0.039091 3 C -0.079560 4 C 0.016481 5 C 0.016502 6 C -0.079574 7 C -0.020882 8 C -0.020881 17 S 1.451561 18 O -0.686407 19 O -0.675422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0469 Y= 1.8345 Z= 0.0000 Tot= 2.7487 N-N= 3.470964245609D+02 E-N=-6.220143031303D+02 KE=-3.451050486646D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186481 -0.936714 2 O -1.119977 -1.094121 3 O -1.089650 -0.877675 4 O -1.022313 -1.011792 5 O -0.997693 -1.002554 6 O -0.904850 -0.908445 7 O -0.864094 -0.863568 8 O -0.777378 -0.774022 9 O -0.737922 -0.626058 10 O -0.729579 -0.733718 11 O -0.644060 -0.627467 12 O -0.617331 -0.617731 13 O -0.613764 -0.577958 14 O -0.572743 -0.484886 15 O -0.554376 -0.415055 16 O -0.551486 -0.451070 17 O -0.535665 -0.520530 18 O -0.535447 -0.432065 19 O -0.520581 -0.528233 20 O -0.504636 -0.478532 21 O -0.471239 -0.405199 22 O -0.465888 -0.452445 23 O -0.443898 -0.422678 24 O -0.437525 -0.272599 25 O -0.435943 -0.314786 26 O -0.411888 -0.377114 27 O -0.398819 -0.399591 28 O -0.340164 -0.293607 29 O -0.330870 -0.355039 30 V -0.050511 -0.282268 31 V -0.014186 -0.177847 32 V 0.007364 -0.278221 33 V 0.032103 -0.242916 34 V 0.055991 -0.093527 35 V 0.066898 -0.244237 36 V 0.095031 -0.055714 37 V 0.122202 -0.216881 38 V 0.127414 -0.223671 39 V 0.141470 -0.235547 40 V 0.150975 -0.183121 41 V 0.158076 -0.210101 42 V 0.176860 -0.241725 43 V 0.187530 -0.242365 44 V 0.196710 -0.182542 45 V 0.198945 -0.214067 46 V 0.203784 -0.241561 47 V 0.206202 -0.247305 48 V 0.208459 -0.229833 49 V 0.209609 -0.229034 50 V 0.216336 -0.222804 51 V 0.217948 -0.265254 52 V 0.228986 -0.250593 53 V 0.279402 -0.094778 54 V 0.280352 -0.129487 55 V 0.287015 -0.115139 56 V 0.292316 -0.087331 57 V 0.327065 -0.036837 Total kinetic energy from orbitals=-3.451050486646D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C8H8O2S1|HNT14|08-Mar-2018 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne pop=full gfprint||Title Card Required||0,1|C,-1.2445991704,-0.14518 7723,-0.7431724477|C,-1.2436106924,-0.1362529895,0.7459567926|C,-0.000 6780278,-0.6940434013,1.3358375831|C,0.6109232999,-1.7853284129,0.7154 372105|C,0.6099724722,-1.7938119916,-0.6953149964|C,-0.0024648449,-0.7 100593608,-1.327970072|C,-2.2515708137,0.2973698868,-1.5057555318|C,-2 .2495857552,0.3153968604,1.5045129521|H,0.1748916493,-0.4918874185,2.3 931446234|H,1.2119339662,-2.4963100368,1.2763512592|H,1.2102278178,-2. 511496753,-1.2484474982|H,0.1716843796,-0.5206363073,-2.3878667366|H,- 3.1680587854,0.7054859175,-1.1031477573|H,-3.1666234913,0.7186330958,1 .0982566724|H,-2.2331189546,0.2831541819,-2.5857134999|H,-2.2296982427 ,0.314138112,2.5845382702|S,1.1404831423,0.7457129705,-0.0055201991|O, 2.5348375648,0.4176283154,-0.004533471|O,0.6387244864,2.0826550544,-0. 0132181533||Version=EM64W-G09RevD.01|State=1-A|HF=0.0177622|RMSD=3.369 e-009|RMSF=2.230e-006|Dipole=-0.793936,-0.7342437,0.0049942|PG=C01 [X( C8H8O2S1)]||@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 17:58:10 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 2\hnt14_ALTtype2tsPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2445991704,-0.145187723,-0.7431724477 C,0,-1.2436106924,-0.1362529895,0.7459567926 C,0,-0.0006780278,-0.6940434013,1.3358375831 C,0,0.6109232999,-1.7853284129,0.7154372105 C,0,0.6099724722,-1.7938119916,-0.6953149964 C,0,-0.0024648449,-0.7100593608,-1.327970072 C,0,-2.2515708137,0.2973698868,-1.5057555318 C,0,-2.2495857552,0.3153968604,1.5045129521 H,0,0.1748916493,-0.4918874185,2.3931446234 H,0,1.2119339662,-2.4963100368,1.2763512592 H,0,1.2102278178,-2.511496753,-1.2484474982 H,0,0.1716843796,-0.5206363073,-2.3878667366 H,0,-3.1680587854,0.7054859175,-1.1031477573 H,0,-3.1666234913,0.7186330958,1.0982566724 H,0,-2.2331189546,0.2831541819,-2.5857134999 H,0,-2.2296982427,0.314138112,2.5845382702 S,0,1.1404831423,0.7457129705,-0.0055201991 O,0,2.5348375648,0.4176283154,-0.004533471 O,0,0.6387244864,2.0826550544,-0.0132181533 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4846 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3384 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4846 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3384 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3964 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0907 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.2747 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4108 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0869 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3964 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0907 calculate D2E/DX2 analytically ! ! R14 R(6,17) 2.2747 calculate D2E/DX2 analytically ! ! R15 R(7,13) 1.081 calculate D2E/DX2 analytically ! ! R16 R(7,15) 1.0802 calculate D2E/DX2 analytically ! ! R17 R(8,14) 1.081 calculate D2E/DX2 analytically ! ! R18 R(8,16) 1.0802 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4324 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.428 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.3056 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.6294 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.0639 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 113.3055 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.6296 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.064 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.9338 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.7637 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 87.0136 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 120.3344 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 90.7408 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 111.9357 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.6597 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 121.6095 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 120.8306 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 116.6597 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 120.8306 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 121.6095 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.9342 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 116.7635 calculate D2E/DX2 analytically ! ! A21 A(1,6,17) 87.0127 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 120.3343 calculate D2E/DX2 analytically ! ! A23 A(5,6,17) 90.7406 calculate D2E/DX2 analytically ! ! A24 A(12,6,17) 111.9365 calculate D2E/DX2 analytically ! ! A25 A(1,7,13) 123.4 calculate D2E/DX2 analytically ! ! A26 A(1,7,15) 123.5336 calculate D2E/DX2 analytically ! ! A27 A(13,7,15) 113.0664 calculate D2E/DX2 analytically ! ! A28 A(2,8,14) 123.4 calculate D2E/DX2 analytically ! ! A29 A(2,8,16) 123.5336 calculate D2E/DX2 analytically ! ! A30 A(14,8,16) 113.0664 calculate D2E/DX2 analytically ! ! A31 A(3,17,6) 71.6809 calculate D2E/DX2 analytically ! ! A32 A(3,17,18) 110.0573 calculate D2E/DX2 analytically ! ! A33 A(3,17,19) 114.8016 calculate D2E/DX2 analytically ! ! A34 A(6,17,18) 110.0546 calculate D2E/DX2 analytically ! ! A35 A(6,17,19) 114.8015 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 123.8115 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0016 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.6387 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.6422 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0019 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 37.2139 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -165.1001 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -51.9805 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -142.4371 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 15.2489 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 128.3684 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,13) -0.0915 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,15) 179.9546 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,13) 179.5189 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,15) -0.4349 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -37.2162 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 165.0982 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,17) 51.979 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 142.4345 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) -15.2511 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,17) -128.3702 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,14) 0.0913 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,16) -179.9548 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,14) -179.5188 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,16) 0.435 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 38.4286 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -152.3496 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -164.6995 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 4.5223 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,5) -48.5685 calculate D2E/DX2 analytically ! ! D30 D(17,3,4,10) 120.6533 calculate D2E/DX2 analytically ! ! D31 D(2,3,17,6) -63.1905 calculate D2E/DX2 analytically ! ! D32 D(2,3,17,18) -168.478 calculate D2E/DX2 analytically ! ! D33 D(2,3,17,19) 46.3074 calculate D2E/DX2 analytically ! ! D34 D(4,3,17,6) 55.7449 calculate D2E/DX2 analytically ! ! D35 D(4,3,17,18) -49.5427 calculate D2E/DX2 analytically ! ! D36 D(4,3,17,19) 165.2427 calculate D2E/DX2 analytically ! ! D37 D(9,3,17,6) 179.0924 calculate D2E/DX2 analytically ! ! D38 D(9,3,17,18) 73.8049 calculate D2E/DX2 analytically ! ! D39 D(9,3,17,19) -71.4098 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 0.0004 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,11) 169.3116 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,6) -169.3109 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,11) 0.0004 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -38.4285 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 164.6992 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) 48.5674 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 152.3498 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) -4.5225 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) -120.6543 calculate D2E/DX2 analytically ! ! D50 D(1,6,17,3) 63.191 calculate D2E/DX2 analytically ! ! D51 D(1,6,17,18) 168.4821 calculate D2E/DX2 analytically ! ! D52 D(1,6,17,19) -46.3069 calculate D2E/DX2 analytically ! ! D53 D(5,6,17,3) -55.7448 calculate D2E/DX2 analytically ! ! D54 D(5,6,17,18) 49.5464 calculate D2E/DX2 analytically ! ! D55 D(5,6,17,19) -165.2427 calculate D2E/DX2 analytically ! ! D56 D(12,6,17,3) -179.0923 calculate D2E/DX2 analytically ! ! D57 D(12,6,17,18) -73.8011 calculate D2E/DX2 analytically ! ! D58 D(12,6,17,19) 71.4098 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244599 -0.145188 -0.743172 2 6 0 -1.243611 -0.136253 0.745957 3 6 0 -0.000678 -0.694043 1.335838 4 6 0 0.610923 -1.785328 0.715437 5 6 0 0.609972 -1.793812 -0.695315 6 6 0 -0.002465 -0.710059 -1.327970 7 6 0 -2.251571 0.297370 -1.505756 8 6 0 -2.249586 0.315397 1.504513 9 1 0 0.174892 -0.491887 2.393145 10 1 0 1.211934 -2.496310 1.276351 11 1 0 1.210228 -2.511497 -1.248447 12 1 0 0.171684 -0.520636 -2.387867 13 1 0 -3.168059 0.705486 -1.103148 14 1 0 -3.166623 0.718633 1.098257 15 1 0 -2.233119 0.283154 -2.585713 16 1 0 -2.229698 0.314138 2.584538 17 16 0 1.140483 0.745713 -0.005520 18 8 0 2.534838 0.417628 -0.004533 19 8 0 0.638724 2.082655 -0.013218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489156 0.000000 3 C 2.484123 1.484578 0.000000 4 C 2.874120 2.481870 1.396372 0.000000 5 C 2.481872 2.874115 2.389135 1.410778 0.000000 6 C 1.484576 2.484123 2.663856 2.389134 1.396371 7 C 1.338425 2.504839 3.758200 4.179139 3.635696 8 C 2.504840 1.338425 2.470831 3.635684 4.179124 9 H 3.460006 2.202692 1.090683 2.162826 3.379776 10 H 3.954846 3.446866 2.173047 1.086892 2.177918 11 H 3.446868 3.954839 3.383483 2.177919 1.086892 12 H 2.202689 3.460009 3.731722 3.379774 2.162823 13 H 2.133758 2.798430 4.235520 4.877716 4.548224 14 H 2.798433 2.133758 3.474955 4.548212 4.877700 15 H 2.134386 3.500722 4.617063 4.823359 3.996319 16 H 3.500723 2.134386 2.746673 3.996302 4.823341 17 S 2.650746 2.650752 2.274728 2.684471 2.684482 18 O 3.891849 3.891875 3.075914 3.012113 3.012101 19 O 3.007162 3.007172 3.152593 3.936116 3.936125 6 7 8 9 10 6 C 0.000000 7 C 2.470830 0.000000 8 C 3.758201 3.010323 0.000000 9 H 3.731722 4.659621 2.705451 0.000000 10 H 3.383481 5.247917 4.465408 2.518014 0.000000 11 H 2.173045 4.465421 5.247898 4.290913 2.524845 12 H 1.090683 2.705443 4.659627 4.781099 4.290909 13 H 3.474953 1.081019 2.792070 4.983280 5.924344 14 H 4.235521 2.792072 1.081019 3.782568 5.435011 15 H 2.746672 1.080209 4.090387 5.584643 5.874466 16 H 4.617063 4.090387 1.080209 2.543297 4.631933 17 S 2.274748 3.736007 3.736033 2.866638 3.486978 18 O 3.075885 5.017752 5.017806 3.485029 3.446995 19 O 3.152610 3.710622 3.710666 3.554433 4.791501 11 12 13 14 15 11 H 0.000000 12 H 2.518010 0.000000 13 H 5.435024 3.782560 0.000000 14 H 5.924322 4.983287 2.201444 0.000000 15 H 4.631953 2.543286 1.802908 3.825272 0.000000 16 H 5.874443 5.584648 3.825271 1.802908 5.170346 17 S 3.486997 2.866668 4.446340 4.446372 4.272300 18 O 3.446982 3.484984 5.814881 5.814930 5.423466 19 O 4.791517 3.554463 4.192391 4.192446 4.254811 16 17 18 19 16 H 0.000000 17 S 4.272328 0.000000 18 O 5.423542 1.432433 0.000000 19 O 4.254861 1.428018 2.523417 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 1.257255 0.121318 -0.744595 2 6 0 1.257277 0.121404 0.744561 3 6 0 0.023666 0.702105 1.331895 4 6 0 -0.571293 1.799042 0.705309 5 6 0 -0.571299 1.798980 -0.705469 6 6 0 0.023645 0.701984 -1.331962 7 6 0 2.256602 -0.341523 -1.505165 8 6 0 2.256660 -0.341314 1.505158 9 1 0 -0.154224 0.509114 2.390526 10 1 0 -1.160690 2.522707 1.262313 11 1 0 -1.160697 2.522598 -1.262532 12 1 0 -0.154260 0.508900 -2.390573 13 1 0 3.166913 -0.761468 -1.100714 14 1 0 3.166972 -0.761280 1.100730 15 1 0 2.237540 -0.333551 -2.585177 16 1 0 2.237628 -0.333215 2.585169 17 16 0 -1.140883 -0.727728 0.000057 18 8 0 -2.529941 -0.377896 0.000001 19 8 0 -0.660076 -2.072370 0.000118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558233 0.9999504 0.9241368 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.375868079468 0.229258550330 -1.407080428589 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.375909661222 0.229421084662 1.407017278791 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.044721375610 1.326785997541 2.516915997008 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.079586917658 3.399696986845 1.332841524903 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.079598583341 3.399578681037 -1.333142593198 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.044683102484 1.326557409790 -2.517043053585 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 4.264358844469 -0.645384317494 -2.844350099422 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 4.264468760378 -0.644990857466 2.844336144922 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -0.291441376112 0.962085507231 4.517438666612 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -2.193386878804 4.767224886472 2.385426334672 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -2.193399201059 4.767020209476 -2.385839253299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -0.291509432000 0.961681630832 -4.517528803685 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 5.984598221468 -1.438965572864 -2.080047466379 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.984710605182 -1.438610453896 2.080079068370 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 4.228337833433 -0.630319327097 -4.885276086024 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 4.228504624526 -0.629684609629 4.885261352917 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -2.155955898634 -1.375207539033 0.000107433803 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -4.780895102709 -0.714120301385 0.000001830246 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -1.247363141576 -3.916211305798 0.000222997379 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 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 347.0964245609 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 2\hnt14_ALTtype2tsPM6.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) = 0.177621671020E-01 A.U. after 2 cycles NFock= 1 Conv=0.54D-09 -V/T= 1.0005 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=2.63D-01 Max=4.77D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.23D-02 Max=8.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.57D-02 Max=1.56D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.80D-03 Max=6.81D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.28D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.80D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.11D-04 Max=7.95D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.06D-05 Max=2.60D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.07D-06 Max=4.36D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.79D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=9.29D-08 Max=8.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=2.01D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=3.03D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 105.96 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 -- -1.18648 -1.11998 -1.08965 -1.02231 -0.99769 Alpha occ. eigenvalues -- -0.90485 -0.86409 -0.77738 -0.73792 -0.72958 Alpha occ. eigenvalues -- -0.64406 -0.61733 -0.61376 -0.57274 -0.55438 Alpha occ. eigenvalues -- -0.55149 -0.53566 -0.53545 -0.52058 -0.50464 Alpha occ. eigenvalues -- -0.47124 -0.46589 -0.44390 -0.43753 -0.43594 Alpha occ. eigenvalues -- -0.41189 -0.39882 -0.34016 -0.33087 Alpha virt. eigenvalues -- -0.05051 -0.01419 0.00736 0.03210 0.05599 Alpha virt. eigenvalues -- 0.06690 0.09503 0.12220 0.12741 0.14147 Alpha virt. eigenvalues -- 0.15097 0.15808 0.17686 0.18753 0.19671 Alpha virt. eigenvalues -- 0.19895 0.20378 0.20620 0.20846 0.20961 Alpha virt. eigenvalues -- 0.21634 0.21795 0.22899 0.27940 0.28035 Alpha virt. eigenvalues -- 0.28702 0.29232 0.32706 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18648 -1.11998 -1.08965 -1.02231 -0.99769 1 1 C 1S 0.09110 0.34481 -0.10451 0.33239 0.31577 2 1PX -0.03977 -0.06123 -0.00825 0.14932 0.00493 3 1PY 0.00503 0.03739 0.01994 -0.07836 -0.00093 4 1PZ 0.01789 0.04870 -0.01475 0.01429 -0.20993 5 2 C 1S 0.09110 0.34482 -0.10451 0.33239 -0.31577 6 1PX -0.03977 -0.06124 -0.00825 0.14933 -0.00494 7 1PY 0.00503 0.03739 0.01995 -0.07836 0.00091 8 1PZ -0.01789 -0.04870 0.01474 -0.01429 -0.20993 9 3 C 1S 0.11676 0.33791 -0.00255 -0.09213 -0.35440 10 1PX -0.01461 0.02888 -0.04350 0.12154 -0.06299 11 1PY -0.01352 0.03850 0.03314 -0.11485 0.00750 12 1PZ -0.04907 -0.11537 -0.00240 0.04386 -0.01568 13 4 C 1S 0.09856 0.33993 0.06663 -0.33024 -0.14766 14 1PX 0.01036 0.05768 -0.01454 0.00662 -0.03959 15 1PY -0.04599 -0.10021 -0.00977 0.02539 0.06486 16 1PZ -0.02169 -0.06850 -0.01723 0.07588 -0.10456 17 5 C 1S 0.09857 0.33993 0.06663 -0.33024 0.14766 18 1PX 0.01036 0.05768 -0.01454 0.00662 0.03959 19 1PY -0.04599 -0.10020 -0.00977 0.02538 -0.06487 20 1PZ 0.02170 0.06851 0.01723 -0.07588 -0.10455 21 6 C 1S 0.11676 0.33791 -0.00255 -0.09213 0.35440 22 1PX -0.01460 0.02888 -0.04350 0.12154 0.06299 23 1PY -0.01352 0.03851 0.03314 -0.11486 -0.00750 24 1PZ 0.04908 0.11537 0.00239 -0.04385 -0.01568 25 7 C 1S 0.02403 0.14263 -0.06701 0.34087 0.32958 26 1PX -0.01770 -0.06696 0.02292 -0.06616 -0.10261 27 1PY 0.00568 0.03289 -0.00643 0.02892 0.04790 28 1PZ 0.01100 0.05259 -0.02271 0.08992 0.01665 29 8 C 1S 0.02402 0.14264 -0.06701 0.34087 -0.32958 30 1PX -0.01770 -0.06696 0.02292 -0.06616 0.10261 31 1PY 0.00568 0.03289 -0.00643 0.02891 -0.04789 32 1PZ -0.01100 -0.05259 0.02271 -0.08992 0.01665 33 9 H 1S 0.03627 0.10011 -0.00231 -0.01845 -0.16692 34 10 H 1S 0.02550 0.09627 0.02633 -0.12446 -0.06228 35 11 H 1S 0.02550 0.09627 0.02633 -0.12446 0.06228 36 12 H 1S 0.03627 0.10011 -0.00230 -0.01845 0.16692 37 13 H 1S 0.00672 0.04787 -0.02608 0.14730 0.10053 38 14 H 1S 0.00672 0.04787 -0.02608 0.14730 -0.10053 39 15 H 1S 0.00781 0.04628 -0.02116 0.11595 0.14661 40 16 H 1S 0.00781 0.04628 -0.02116 0.11595 -0.14661 41 17 S 1S 0.62810 -0.07735 0.00828 -0.00781 0.00000 42 1PX -0.12449 0.11192 -0.35008 -0.08604 0.00000 43 1PY -0.14043 0.16594 0.30974 0.01992 0.00000 44 1PZ 0.00000 -0.00001 -0.00002 0.00000 -0.06986 45 1D 0 -0.06163 0.01900 -0.00065 -0.00264 0.00000 46 1D+1 0.00001 0.00000 0.00000 0.00000 -0.00625 47 1D-1 -0.00001 0.00000 0.00000 0.00000 -0.00638 48 1D+2 0.00414 0.00174 0.09210 0.02938 0.00000 49 1D-2 -0.05948 0.02985 0.00808 -0.00292 0.00000 50 18 O 1S 0.41209 -0.13342 0.57725 0.17153 0.00000 51 1PX 0.24162 -0.04704 0.18960 0.03853 0.00000 52 1PY -0.08227 0.04799 -0.01692 -0.01957 0.00000 53 1PZ 0.00001 0.00000 0.00001 0.00000 -0.01570 54 19 O 1S 0.42083 -0.19670 -0.56240 -0.11004 0.00000 55 1PX -0.10703 0.05573 0.03065 0.00360 0.00000 56 1PY 0.23456 -0.06417 -0.17916 -0.03011 0.00000 57 1PZ -0.00001 0.00000 0.00001 0.00000 -0.01696 6 7 8 9 10 O O O O O Eigenvalues -- -0.90485 -0.86409 -0.77738 -0.73792 -0.72958 1 1 C 1S -0.11970 -0.12155 0.23372 -0.04584 0.19051 2 1PX -0.15556 0.23552 0.02927 0.02090 -0.15524 3 1PY 0.08019 -0.08182 0.00047 -0.06960 0.04925 4 1PZ 0.08321 -0.07993 0.30640 0.04344 -0.10143 5 2 C 1S 0.11970 -0.12156 0.23373 -0.04583 -0.19051 6 1PX 0.15557 0.23551 0.02926 0.02090 0.15524 7 1PY -0.08017 -0.08181 0.00043 -0.06961 -0.04925 8 1PZ 0.08322 0.07993 -0.30640 -0.04343 -0.10143 9 3 C 1S -0.31690 -0.20446 -0.26492 -0.10823 -0.13753 10 1PX 0.11286 -0.09028 0.07702 -0.08523 -0.19288 11 1PY -0.12131 0.12462 0.00264 -0.06954 0.21766 12 1PZ -0.00375 0.01544 -0.19795 -0.08159 -0.02266 13 4 C 1S -0.27864 0.30983 0.07925 -0.00746 0.26458 14 1PX -0.02590 -0.09769 -0.02881 -0.06322 -0.05932 15 1PY 0.07668 0.14630 0.10962 -0.00867 0.05440 16 1PZ -0.18830 -0.12968 -0.18144 -0.07149 0.16928 17 5 C 1S 0.27865 0.30981 0.07925 -0.00745 -0.26458 18 1PX 0.02589 -0.09769 -0.02881 -0.06322 0.05932 19 1PY -0.07669 0.14632 0.10964 -0.00866 -0.05439 20 1PZ -0.18829 0.12967 0.18143 0.07149 0.16928 21 6 C 1S 0.31689 -0.20447 -0.26492 -0.10824 0.13752 22 1PX -0.11286 -0.09027 0.07703 -0.08523 0.19288 23 1PY 0.12132 0.12461 0.00266 -0.06953 -0.21767 24 1PZ -0.00376 -0.01545 0.19795 0.08160 -0.02264 25 7 C 1S -0.33865 0.29340 -0.18840 0.04331 -0.23386 26 1PX 0.02152 0.07430 -0.05414 0.04727 -0.18649 27 1PY -0.00822 -0.02652 0.02987 -0.04213 0.07809 28 1PZ -0.01256 -0.00180 0.17648 0.00847 0.06660 29 8 C 1S 0.33866 0.29338 -0.18840 0.04331 0.23386 30 1PX -0.02152 0.07430 -0.05414 0.04727 0.18649 31 1PY 0.00821 -0.02651 0.02985 -0.04213 -0.07808 32 1PZ -0.01256 0.00180 -0.17648 -0.00847 0.06661 33 9 H 1S -0.14249 -0.08510 -0.24371 -0.08271 -0.08066 34 10 H 1S -0.14213 0.18727 0.03303 -0.00972 0.21560 35 11 H 1S 0.14214 0.18726 0.03303 -0.00971 -0.21560 36 12 H 1S 0.14249 -0.08510 -0.24371 -0.08271 0.08065 37 13 H 1S -0.14107 0.18121 -0.08991 0.05700 -0.19843 38 14 H 1S 0.14107 0.18120 -0.08991 0.05700 0.19843 39 15 H 1S -0.14872 0.13595 -0.19074 0.01428 -0.15124 40 16 H 1S 0.14873 0.13594 -0.19075 0.01427 0.15124 41 17 S 1S -0.00001 -0.10137 -0.06790 0.49698 0.00000 42 1PX 0.00000 -0.07315 -0.01258 0.07364 0.00000 43 1PY -0.00001 -0.07594 -0.02616 0.08702 0.00000 44 1PZ -0.06802 0.00000 0.00000 0.00000 -0.06077 45 1D 0 0.00000 -0.00777 -0.00959 0.01132 0.00000 46 1D+1 -0.00366 0.00000 0.00000 0.00000 -0.00731 47 1D-1 -0.00852 0.00000 0.00000 0.00000 -0.00035 48 1D+2 0.00000 -0.01078 0.00665 -0.00194 0.00000 49 1D-2 0.00000 -0.01379 -0.00375 0.00755 0.00000 50 18 O 1S 0.00000 0.05028 0.08246 -0.48603 -0.00001 51 1PX 0.00000 -0.02126 -0.02889 0.27170 0.00000 52 1PY 0.00000 -0.01003 -0.00181 -0.03517 0.00000 53 1PZ -0.02023 0.00000 0.00000 0.00001 -0.01958 54 19 O 1S 0.00001 0.12837 0.04485 -0.47465 0.00000 55 1PX 0.00000 -0.02354 0.00955 -0.06323 0.00000 56 1PY 0.00000 -0.02572 -0.01970 0.26194 0.00000 57 1PZ -0.01539 0.00000 0.00000 -0.00001 -0.02991 11 12 13 14 15 O O O O O Eigenvalues -- -0.64406 -0.61733 -0.61376 -0.57274 -0.55438 1 1 C 1S 0.10605 0.21680 0.02354 -0.01328 -0.03579 2 1PX 0.08639 0.11109 -0.17899 -0.15714 -0.05863 3 1PY -0.07183 -0.01375 0.07253 -0.18344 0.08001 4 1PZ -0.07154 -0.09382 -0.25469 0.07525 -0.00123 5 2 C 1S 0.10605 -0.21681 0.02349 -0.01327 0.03579 6 1PX 0.08639 -0.11105 -0.17902 -0.15713 0.05862 7 1PY -0.07182 0.01372 0.07257 -0.18345 -0.08002 8 1PZ 0.07154 -0.09389 0.25466 -0.07522 -0.00122 9 3 C 1S 0.01788 0.16035 -0.07060 -0.00837 -0.06551 10 1PX 0.02355 -0.10779 0.25359 -0.10114 -0.10313 11 1PY -0.07758 -0.11562 -0.15392 -0.26926 -0.07810 12 1PZ 0.27775 0.18784 -0.08705 0.01340 -0.07260 13 4 C 1S 0.04667 -0.17794 0.02421 -0.03014 0.02944 14 1PX -0.19554 0.03971 0.00186 -0.25303 -0.07458 15 1PY 0.28354 -0.11598 0.15757 0.05044 0.01776 16 1PZ 0.15729 -0.09566 -0.26529 -0.05784 0.00802 17 5 C 1S 0.04667 0.17794 0.02425 -0.03014 -0.02944 18 1PX -0.19554 -0.03972 0.00185 -0.25302 0.07456 19 1PY 0.28353 0.11594 0.15762 0.05044 -0.01776 20 1PZ -0.15731 -0.09572 0.26525 0.05784 0.00803 21 6 C 1S 0.01788 -0.16033 -0.07065 -0.00836 0.06551 22 1PX 0.02355 0.10773 0.25361 -0.10115 0.10313 23 1PY -0.07760 0.11566 -0.15389 -0.26926 0.07808 24 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0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83794 37 13 H 1S 0.00000 0.83612 38 14 H 1S 0.00000 0.00000 0.83612 39 15 H 1S 0.00000 0.00000 0.00000 0.83988 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83988 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.73646 42 1PX 0.00000 0.79630 43 1PY 0.00000 0.00000 0.80550 44 1PZ 0.00000 0.00000 0.00000 0.75344 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.05673 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.05553 47 1D-1 0.00000 0.05247 48 1D+2 0.00000 0.00000 0.11211 49 1D-2 0.00000 0.00000 0.00000 0.17991 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87714 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.43363 52 1PY 0.00000 1.70842 53 1PZ 0.00000 0.00000 1.66722 54 19 O 1S 0.00000 0.00000 0.00000 1.87527 55 1PX 0.00000 0.00000 0.00000 0.00000 1.67112 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.47177 57 1PZ 0.00000 1.65726 Gross orbital populations: 1 1 1 C 1S 1.09045 2 1PX 0.94759 3 1PY 0.97147 4 1PZ 0.95140 5 2 C 1S 1.09045 6 1PX 0.94759 7 1PY 0.97147 8 1PZ 0.95141 9 3 C 1S 1.12752 10 1PX 1.01088 11 1PY 1.01585 12 1PZ 1.08737 13 4 C 1S 1.10994 14 1PX 1.02882 15 1PY 1.00764 16 1PZ 0.99761 17 5 C 1S 1.10994 18 1PX 1.02880 19 1PY 1.00762 20 1PZ 0.99761 21 6 C 1S 1.12751 22 1PX 1.01089 23 1PY 1.01586 24 1PZ 1.08737 25 7 C 1S 1.12151 26 1PX 1.07049 27 1PY 1.03786 28 1PZ 1.11501 29 8 C 1S 1.12151 30 1PX 1.07049 31 1PY 1.03787 32 1PZ 1.11501 33 9 H 1S 0.83794 34 10 H 1S 0.83951 35 11 H 1S 0.83951 36 12 H 1S 0.83794 37 13 H 1S 0.83612 38 14 H 1S 0.83612 39 15 H 1S 0.83988 40 16 H 1S 0.83988 41 17 S 1S 1.73646 42 1PX 0.79630 43 1PY 0.80550 44 1PZ 0.75344 45 1D 0 0.05673 46 1D+1 0.05553 47 1D-1 0.05247 48 1D+2 0.11211 49 1D-2 0.17991 50 18 O 1S 1.87714 51 1PX 1.43363 52 1PY 1.70842 53 1PZ 1.66722 54 19 O 1S 1.87527 55 1PX 1.67112 56 1PY 1.47177 57 1PZ 1.65726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.960907 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.960909 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.241618 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144006 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143984 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.241634 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.344876 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.344875 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837942 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839513 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839515 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837940 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836123 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836122 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839883 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839884 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.548439 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.686407 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.675422 Mulliken charges: 1 1 C 0.039093 2 C 0.039091 3 C -0.241618 4 C -0.144006 5 C -0.143984 6 C -0.241634 7 C -0.344876 8 C -0.344875 9 H 0.162058 10 H 0.160487 11 H 0.160485 12 H 0.162060 13 H 0.163877 14 H 0.163878 15 H 0.160117 16 H 0.160116 17 S 1.451561 18 O -0.686407 19 O -0.675422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039093 2 C 0.039091 3 C -0.079560 4 C 0.016481 5 C 0.016502 6 C -0.079574 7 C -0.020882 8 C -0.020881 17 S 1.451561 18 O -0.686407 19 O -0.675422 APT charges: 1 1 C 0.035761 2 C 0.035755 3 C -0.093536 4 C -0.224679 5 C -0.224612 6 C -0.093581 7 C -0.425095 8 C -0.425093 9 H 0.170205 10 H 0.179880 11 H 0.179879 12 H 0.170208 13 H 0.171517 14 H 0.171517 15 H 0.214592 16 H 0.214591 17 S 1.734314 18 O -0.916929 19 O -0.874666 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035761 2 C 0.035755 3 C 0.076670 4 C -0.044799 5 C -0.044734 6 C 0.076627 7 C -0.038986 8 C -0.038985 17 S 1.734314 18 O -0.916929 19 O -0.874666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0469 Y= 1.8345 Z= 0.0000 Tot= 2.7487 N-N= 3.470964245609D+02 E-N=-6.220143031325D+02 KE=-3.451050486609D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186481 -0.936714 2 O -1.119977 -1.094121 3 O -1.089650 -0.877675 4 O -1.022313 -1.011792 5 O -0.997693 -1.002554 6 O -0.904850 -0.908445 7 O -0.864094 -0.863568 8 O -0.777378 -0.774022 9 O -0.737922 -0.626058 10 O -0.729579 -0.733718 11 O -0.644060 -0.627467 12 O -0.617331 -0.617731 13 O -0.613764 -0.577958 14 O -0.572743 -0.484886 15 O -0.554376 -0.415055 16 O -0.551486 -0.451070 17 O -0.535665 -0.520530 18 O -0.535447 -0.432065 19 O -0.520581 -0.528233 20 O -0.504636 -0.478532 21 O -0.471239 -0.405199 22 O -0.465888 -0.452445 23 O -0.443898 -0.422678 24 O -0.437525 -0.272599 25 O -0.435943 -0.314786 26 O -0.411888 -0.377114 27 O -0.398819 -0.399591 28 O -0.340164 -0.293607 29 O -0.330870 -0.355039 30 V -0.050511 -0.282268 31 V -0.014186 -0.177847 32 V 0.007364 -0.278221 33 V 0.032103 -0.242916 34 V 0.055991 -0.093527 35 V 0.066898 -0.244237 36 V 0.095031 -0.055714 37 V 0.122202 -0.216881 38 V 0.127414 -0.223671 39 V 0.141470 -0.235547 40 V 0.150975 -0.183121 41 V 0.158076 -0.210101 42 V 0.176860 -0.241725 43 V 0.187530 -0.242365 44 V 0.196710 -0.182542 45 V 0.198945 -0.214067 46 V 0.203784 -0.241561 47 V 0.206202 -0.247305 48 V 0.208459 -0.229833 49 V 0.209609 -0.229034 50 V 0.216336 -0.222804 51 V 0.217948 -0.265254 52 V 0.228986 -0.250593 53 V 0.279402 -0.094778 54 V 0.280352 -0.129487 55 V 0.287015 -0.115139 56 V 0.292316 -0.087331 57 V 0.327065 -0.036837 Total kinetic energy from orbitals=-3.451050486609D+01 Exact polarizability: 109.702 -19.582 98.900 0.001 0.001 109.284 Approx polarizability: 85.480 -25.532 89.800 0.002 0.000 83.434 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 --- -537.7884 -1.0782 -0.8117 -0.0054 0.1871 0.4846 Low frequencies --- 1.0885 69.6058 90.0275 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 26.0666895 22.9884595 50.4529258 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 -- -537.7884 69.6058 90.0275 Red. masses -- 7.5302 3.6386 11.0306 Frc consts -- 1.2832 0.0104 0.0527 IR Inten -- 4.4300 0.4491 0.0113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.03 0.04 -0.02 -0.02 0.04 -0.05 2 6 -0.02 0.00 0.00 -0.03 -0.04 -0.02 0.02 -0.04 -0.05 3 6 0.23 0.35 0.17 0.02 0.07 -0.03 0.01 -0.12 0.01 4 6 0.02 -0.04 0.09 0.02 0.04 -0.08 0.00 -0.06 0.12 5 6 0.02 -0.04 -0.09 -0.02 -0.04 -0.08 0.00 0.06 0.12 6 6 0.23 0.35 -0.17 -0.02 -0.07 -0.03 -0.01 0.12 0.01 7 6 -0.01 -0.02 0.01 0.13 0.27 -0.02 -0.06 0.04 -0.11 8 6 -0.01 -0.02 -0.01 -0.13 -0.27 -0.02 0.06 -0.04 -0.11 9 1 0.22 0.23 0.14 0.04 0.14 -0.01 0.04 -0.20 0.00 10 1 -0.30 -0.16 -0.09 0.05 0.08 -0.11 0.02 -0.10 0.18 11 1 -0.30 -0.16 0.09 -0.05 -0.08 -0.11 -0.02 0.10 0.18 12 1 0.22 0.23 -0.14 -0.04 -0.14 -0.01 -0.04 0.20 0.00 13 1 -0.04 -0.08 0.02 0.19 0.40 -0.01 -0.07 -0.03 -0.16 14 1 -0.04 -0.08 -0.02 -0.19 -0.40 -0.01 0.07 0.03 -0.16 15 1 0.02 0.01 0.01 0.17 0.34 -0.02 -0.09 0.11 -0.11 16 1 0.02 0.01 -0.01 -0.17 -0.34 -0.02 0.09 -0.11 -0.11 17 16 -0.14 -0.18 0.00 0.00 0.00 0.04 0.00 0.00 0.00 18 8 -0.06 0.02 0.00 0.00 0.00 0.06 0.00 0.00 -0.52 19 8 0.02 -0.08 0.00 0.00 0.00 0.10 0.00 0.00 0.57 4 5 6 A A A Frequencies -- 119.1944 165.2007 195.1636 Red. masses -- 6.0397 5.3054 8.0458 Frc consts -- 0.0506 0.0853 0.1806 IR Inten -- 2.9394 10.7352 5.0848 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 -0.06 -0.05 0.07 0.02 -0.10 0.00 2 6 0.07 0.00 0.00 0.06 0.05 0.07 0.02 -0.10 0.00 3 6 0.03 -0.10 0.00 0.18 0.22 0.13 0.03 -0.07 0.00 4 6 -0.01 -0.12 0.00 0.09 0.10 0.04 0.20 0.02 0.00 5 6 -0.01 -0.12 0.00 -0.09 -0.10 0.04 0.20 0.02 0.00 6 6 0.03 -0.10 0.00 -0.18 -0.22 0.13 0.03 -0.07 0.00 7 6 0.17 0.20 0.01 -0.07 0.03 0.01 0.13 0.12 0.00 8 6 0.17 0.20 -0.01 0.07 -0.03 0.01 0.13 0.12 0.00 9 1 0.04 -0.12 0.00 0.25 0.33 0.16 -0.01 -0.10 -0.02 10 1 -0.05 -0.15 0.00 0.15 0.18 0.00 0.32 0.11 0.00 11 1 -0.05 -0.15 0.00 -0.15 -0.18 0.00 0.32 0.11 0.00 12 1 0.04 -0.12 0.00 -0.25 -0.33 0.16 -0.01 -0.10 0.02 13 1 0.23 0.34 0.01 0.02 0.17 -0.06 0.17 0.21 0.01 14 1 0.23 0.34 -0.01 -0.02 -0.17 -0.06 0.17 0.21 -0.01 15 1 0.20 0.25 0.01 -0.18 -0.05 0.01 0.17 0.21 0.00 16 1 0.20 0.25 -0.01 0.18 0.05 0.01 0.17 0.21 0.00 17 16 -0.06 -0.05 0.00 0.00 0.00 0.02 -0.23 0.05 0.00 18 8 0.00 0.21 0.00 0.00 0.00 -0.26 -0.31 -0.29 0.00 19 8 -0.33 -0.14 0.00 0.00 0.00 -0.16 0.11 0.18 0.00 7 8 9 A A A Frequencies -- 262.0785 280.1486 317.1896 Red. masses -- 4.9313 18.3981 3.3694 Frc consts -- 0.1996 0.8507 0.1997 IR Inten -- 4.5553 99.2179 12.3355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.00 -0.05 -0.03 0.12 0.00 0.09 0.00 2 6 -0.07 -0.01 0.00 0.05 0.03 0.12 0.00 0.09 0.00 3 6 -0.05 0.05 -0.02 0.15 0.15 0.12 -0.01 0.04 -0.01 4 6 0.19 0.19 0.00 0.02 0.00 0.06 -0.02 0.06 -0.01 5 6 0.19 0.19 0.00 -0.02 0.00 0.06 -0.02 0.06 0.01 6 6 -0.05 0.05 0.02 -0.15 -0.15 0.12 -0.01 0.04 0.01 7 6 -0.09 0.08 -0.08 -0.09 0.02 0.05 0.09 -0.07 0.22 8 6 -0.09 0.08 0.08 0.09 -0.02 0.05 0.09 -0.07 -0.22 9 1 -0.13 0.03 -0.04 0.11 0.12 0.10 -0.01 0.04 -0.01 10 1 0.37 0.32 0.00 -0.05 -0.02 0.04 0.01 0.07 0.01 11 1 0.37 0.32 0.00 0.05 0.02 0.04 0.01 0.07 -0.01 12 1 -0.13 0.03 0.04 -0.11 -0.12 0.10 -0.01 0.04 0.01 13 1 -0.06 0.07 -0.16 0.00 0.14 -0.01 0.00 -0.05 0.45 14 1 -0.06 0.07 0.16 0.00 -0.14 -0.01 0.00 -0.05 -0.45 15 1 -0.15 0.17 -0.08 -0.18 -0.05 0.05 0.29 -0.24 0.22 16 1 -0.15 0.17 0.08 0.18 0.05 0.05 0.29 -0.24 -0.22 17 16 0.06 -0.11 0.00 0.00 0.00 -0.62 0.03 0.02 0.00 18 8 0.06 -0.12 0.00 0.00 0.00 0.34 -0.03 -0.15 0.00 19 8 -0.15 -0.20 0.00 0.00 0.00 0.35 -0.15 -0.05 0.00 10 11 12 A A A Frequencies -- 333.7927 399.2129 437.3059 Red. masses -- 4.8616 2.4730 3.4109 Frc consts -- 0.3191 0.2322 0.3843 IR Inten -- 19.1477 0.0269 56.0791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.12 0.00 0.00 0.03 -0.13 0.09 0.20 0.00 2 6 -0.19 -0.12 0.00 0.00 -0.03 -0.13 0.09 0.20 0.00 3 6 -0.10 -0.03 0.05 0.07 -0.03 -0.03 -0.04 -0.06 -0.04 4 6 0.07 0.02 0.01 0.13 0.05 0.08 0.06 0.03 0.00 5 6 0.07 0.02 -0.01 -0.13 -0.05 0.08 0.06 0.03 0.00 6 6 -0.10 -0.03 -0.05 -0.07 0.03 -0.03 -0.04 -0.06 0.04 7 6 0.02 0.06 0.17 0.10 -0.06 0.06 -0.02 -0.05 0.01 8 6 0.02 0.06 -0.17 -0.10 0.06 0.06 -0.02 -0.05 -0.01 9 1 -0.14 -0.02 0.04 0.14 -0.06 -0.02 -0.12 -0.17 -0.08 10 1 0.15 0.12 -0.02 0.35 0.16 0.16 0.12 0.06 0.01 11 1 0.15 0.12 0.02 -0.35 -0.16 0.16 0.12 0.06 -0.01 12 1 -0.14 -0.02 -0.04 -0.14 0.06 -0.02 -0.12 -0.17 0.08 13 1 -0.04 0.10 0.37 0.00 -0.07 0.30 0.09 0.19 0.02 14 1 -0.04 0.10 -0.37 0.00 0.07 0.30 0.09 0.19 -0.02 15 1 0.30 0.16 0.17 0.35 -0.13 0.06 -0.21 -0.51 0.01 16 1 0.30 0.16 -0.17 -0.35 0.13 0.06 -0.21 -0.51 -0.01 17 16 -0.01 -0.08 0.00 0.00 0.00 -0.02 -0.10 -0.11 0.00 18 8 0.09 0.22 0.00 0.00 0.00 0.00 -0.04 0.11 0.00 19 8 0.20 0.00 0.00 0.00 0.00 0.01 0.10 -0.03 0.00 13 14 15 A A A Frequencies -- 453.0484 500.9044 542.6976 Red. masses -- 3.0394 3.3347 2.7150 Frc consts -- 0.3676 0.4930 0.4711 IR Inten -- 1.0325 2.9202 32.3320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 0.12 -0.16 0.02 -0.01 -0.07 0.04 -0.01 2 6 0.02 -0.10 0.12 0.16 -0.02 -0.01 -0.07 0.04 0.01 3 6 -0.04 -0.08 -0.05 0.15 -0.05 -0.08 0.00 -0.03 0.17 4 6 0.16 0.03 -0.10 -0.02 -0.14 -0.08 0.09 -0.12 0.02 5 6 -0.16 -0.03 -0.10 0.02 0.14 -0.08 0.09 -0.12 -0.02 6 6 0.04 0.08 -0.05 -0.15 0.05 -0.08 0.00 -0.03 -0.17 7 6 -0.12 0.04 0.05 -0.07 0.04 0.12 -0.07 0.03 0.02 8 6 0.12 -0.04 0.05 0.07 -0.04 0.12 -0.07 0.03 -0.02 9 1 -0.16 0.01 -0.05 0.15 -0.03 -0.07 0.03 0.00 0.17 10 1 0.43 0.20 -0.03 -0.21 -0.34 0.00 0.07 -0.04 -0.09 11 1 -0.43 -0.20 -0.03 0.21 0.34 0.00 0.07 -0.04 0.09 12 1 0.16 -0.01 -0.05 -0.15 0.03 -0.07 0.03 0.00 -0.17 13 1 -0.19 -0.21 -0.05 -0.08 0.21 0.33 0.11 0.42 0.03 14 1 0.19 0.21 -0.05 0.08 -0.21 0.33 0.11 0.42 -0.03 15 1 -0.15 0.23 0.05 0.08 -0.14 0.12 -0.24 -0.37 0.02 16 1 0.15 -0.23 0.05 -0.08 0.14 0.12 -0.24 -0.37 -0.02 17 16 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.06 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.05 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.03 0.00 16 17 18 A A A Frequencies -- 593.1664 612.1917 708.3625 Red. masses -- 1.1507 1.6220 3.2785 Frc consts -- 0.2386 0.3581 0.9693 IR Inten -- 1.3807 2.1788 0.0069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.11 0.00 0.15 0.25 -0.01 2 6 0.01 0.03 0.01 -0.01 -0.11 0.00 -0.15 -0.25 -0.01 3 6 -0.04 -0.04 -0.02 0.01 0.04 -0.07 0.03 0.01 0.07 4 6 0.03 0.02 0.01 -0.06 0.06 0.00 0.01 -0.08 -0.05 5 6 -0.03 -0.02 0.01 -0.06 0.06 0.00 -0.01 0.08 -0.05 6 6 0.04 0.04 -0.02 0.01 0.04 0.07 -0.03 -0.01 0.07 7 6 -0.01 0.01 0.00 0.04 -0.01 -0.01 0.02 -0.04 -0.02 8 6 0.01 -0.01 0.00 0.04 -0.01 0.01 -0.02 0.04 -0.02 9 1 -0.10 -0.11 -0.05 0.07 0.14 -0.04 0.19 0.28 0.15 10 1 0.10 0.07 0.03 -0.04 0.03 0.05 -0.02 -0.10 -0.04 11 1 -0.10 -0.07 0.03 -0.04 0.03 -0.05 0.02 0.10 -0.04 12 1 0.10 0.11 -0.05 0.07 0.14 0.04 -0.19 -0.28 0.15 13 1 0.21 0.45 -0.02 0.26 0.46 -0.02 0.07 0.08 -0.02 14 1 -0.21 -0.45 -0.02 0.26 0.46 0.02 -0.07 -0.08 -0.02 15 1 -0.22 -0.39 0.00 -0.13 -0.38 -0.01 -0.17 -0.45 -0.02 16 1 0.22 0.39 0.00 -0.13 -0.38 0.01 0.17 0.45 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 788.8291 817.9043 847.5845 Red. masses -- 1.1416 4.7578 2.8295 Frc consts -- 0.4185 1.8753 1.1976 IR Inten -- 37.5074 2.1364 2.0536 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.02 0.20 -0.01 -0.03 0.01 0.15 2 6 0.01 0.02 -0.01 0.02 -0.20 -0.01 -0.03 0.01 -0.15 3 6 0.01 -0.02 0.01 0.00 0.10 -0.16 0.09 -0.04 -0.13 4 6 -0.06 -0.04 -0.02 -0.14 0.21 0.14 0.05 -0.02 -0.01 5 6 -0.06 -0.04 0.02 0.14 -0.21 0.14 0.05 -0.02 0.01 6 6 0.01 -0.02 -0.01 0.00 -0.10 -0.16 0.09 -0.04 0.13 7 6 0.00 0.00 0.00 -0.10 0.04 0.03 -0.09 0.04 0.14 8 6 0.00 0.00 0.00 0.10 -0.04 0.03 -0.09 0.04 -0.14 9 1 0.32 0.32 0.12 -0.15 -0.18 -0.23 0.31 -0.01 -0.08 10 1 0.43 0.28 0.07 -0.30 0.16 -0.01 -0.12 -0.22 0.07 11 1 0.43 0.28 -0.07 0.30 -0.16 -0.01 -0.12 -0.22 -0.07 12 1 0.32 0.32 -0.12 0.15 0.18 -0.23 0.31 -0.01 0.08 13 1 -0.02 -0.05 -0.01 -0.20 -0.02 0.21 -0.01 0.02 -0.12 14 1 -0.02 -0.05 0.01 0.20 0.02 0.21 -0.01 0.02 0.12 15 1 -0.01 0.02 0.01 -0.02 -0.14 0.04 -0.42 0.20 0.14 16 1 -0.01 0.02 -0.01 0.02 0.14 0.04 -0.42 0.20 -0.14 17 16 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 924.4145 930.0509 942.1576 Red. masses -- 1.4334 1.3008 1.5603 Frc consts -- 0.7217 0.6629 0.8160 IR Inten -- 0.3146 0.0718 2.5004 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.02 -0.03 0.02 -0.01 0.02 2 6 -0.03 -0.01 0.00 -0.01 0.02 0.03 -0.02 0.01 0.02 3 6 0.06 0.03 0.02 -0.02 -0.04 -0.04 0.03 -0.02 -0.11 4 6 0.11 0.02 -0.02 0.06 0.01 -0.02 0.01 0.02 0.04 5 6 -0.11 -0.02 -0.02 0.06 0.01 0.02 -0.01 -0.02 0.04 6 6 -0.06 -0.03 0.02 -0.02 -0.04 0.04 -0.03 0.02 -0.11 7 6 0.03 -0.01 0.00 -0.03 0.02 -0.05 0.06 -0.03 0.07 8 6 -0.03 0.01 0.00 -0.03 0.02 0.05 -0.06 0.03 0.07 9 1 -0.35 -0.36 -0.12 0.28 0.36 0.10 0.28 0.15 -0.02 10 1 -0.32 -0.30 -0.03 -0.25 -0.23 -0.03 -0.06 -0.13 0.15 11 1 0.32 0.30 -0.03 -0.25 -0.23 0.03 0.06 0.13 0.15 12 1 0.35 0.36 -0.12 0.28 0.36 -0.10 -0.28 -0.15 -0.02 13 1 0.05 -0.07 -0.10 -0.14 0.02 0.24 0.19 -0.09 -0.37 14 1 -0.05 0.07 -0.10 -0.14 0.02 -0.24 -0.19 0.09 -0.37 15 1 -0.05 0.00 0.00 0.24 -0.12 -0.04 -0.35 0.16 0.05 16 1 0.05 0.00 0.00 0.24 -0.12 0.04 0.35 -0.16 0.05 17 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 963.2494 983.4010 1000.3130 Red. masses -- 1.6434 1.5666 10.5870 Frc consts -- 0.8984 0.8926 6.2416 IR Inten -- 8.7695 2.0783 205.6012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.01 0.02 -0.01 0.02 0.02 -0.02 2 6 -0.02 0.00 -0.01 -0.01 -0.02 -0.01 0.02 0.02 0.02 3 6 0.09 0.02 -0.06 0.08 0.05 0.01 -0.09 -0.03 0.00 4 6 -0.03 -0.04 0.01 -0.09 -0.07 -0.02 0.03 0.01 0.00 5 6 -0.03 -0.04 -0.01 0.09 0.07 -0.02 0.03 0.01 0.00 6 6 0.09 0.02 0.06 -0.08 -0.05 0.01 -0.09 -0.03 0.00 7 6 -0.08 0.03 -0.05 0.03 0.00 0.03 0.05 -0.02 0.01 8 6 -0.08 0.03 0.05 -0.03 0.00 0.03 0.05 -0.02 -0.01 9 1 -0.06 -0.32 -0.15 -0.22 -0.35 -0.12 0.10 0.33 0.09 10 1 0.23 0.07 0.12 0.40 0.26 0.06 -0.13 -0.06 -0.08 11 1 0.23 0.07 -0.12 -0.40 -0.26 0.06 -0.13 -0.06 0.08 12 1 -0.06 -0.32 0.15 0.22 0.35 -0.12 0.10 0.33 -0.09 13 1 -0.17 0.14 0.36 0.05 -0.09 -0.15 0.09 -0.07 -0.17 14 1 -0.17 0.14 -0.36 -0.05 0.09 -0.15 0.09 -0.07 0.17 15 1 0.29 -0.11 -0.03 -0.15 0.02 0.02 -0.08 0.06 0.00 16 1 0.29 -0.11 0.03 0.15 -0.02 0.02 -0.08 0.06 0.00 17 16 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.16 -0.16 0.00 18 8 0.05 -0.02 0.00 0.00 0.00 0.00 0.50 -0.15 0.00 19 8 -0.02 0.05 0.00 0.00 0.00 0.00 -0.19 0.46 0.00 28 29 30 A A A Frequencies -- 1029.5184 1036.2815 1139.4085 Red. masses -- 1.3833 1.3542 1.3964 Frc consts -- 0.8638 0.8568 1.0681 IR Inten -- 0.0522 139.7583 16.4560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.01 -0.03 0.00 0.05 -0.02 0.07 2 6 0.02 0.04 0.00 -0.01 -0.03 0.00 -0.05 0.02 0.07 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 -0.07 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 6 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.07 7 6 0.05 0.11 0.00 0.05 0.11 0.00 -0.01 0.00 -0.05 8 6 -0.05 -0.11 0.00 0.05 0.11 0.00 0.01 0.00 -0.05 9 1 0.04 0.03 0.02 -0.03 -0.03 -0.02 -0.25 0.25 -0.06 10 1 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.16 -0.24 0.47 11 1 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.16 0.24 0.47 12 1 -0.04 -0.03 0.02 -0.03 -0.03 0.02 0.25 -0.25 -0.06 13 1 -0.21 -0.44 0.01 -0.21 -0.44 0.01 -0.04 0.01 0.09 14 1 0.21 0.44 0.01 -0.21 -0.44 -0.01 0.04 -0.01 0.09 15 1 -0.19 -0.45 0.00 -0.20 -0.45 0.00 0.19 -0.09 -0.04 16 1 0.19 0.45 0.00 -0.20 -0.45 0.00 -0.19 0.09 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1143.1969 1168.3865 1203.3874 Red. masses -- 1.5122 1.0857 18.6942 Frc consts -- 1.1644 0.8733 15.9503 IR Inten -- 5.0037 1.9293 228.4355 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 -0.02 0.01 -0.04 0.00 -0.01 0.01 2 6 0.02 -0.01 -0.03 -0.02 0.01 0.04 0.00 -0.01 -0.01 3 6 -0.04 -0.02 0.06 0.01 -0.01 0.02 -0.03 0.00 0.00 4 6 -0.02 0.08 0.09 0.00 0.02 0.02 0.00 0.03 0.04 5 6 -0.02 0.08 -0.09 0.00 0.02 -0.02 0.00 0.03 -0.04 6 6 -0.04 -0.02 -0.06 0.01 -0.01 -0.02 -0.03 0.00 0.00 7 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 9 1 0.52 -0.41 0.08 -0.12 0.10 0.03 0.17 -0.11 0.02 10 1 -0.06 0.00 0.14 0.13 -0.31 0.59 0.00 0.06 0.01 11 1 -0.06 0.00 -0.14 0.13 -0.31 -0.59 0.00 0.06 -0.01 12 1 0.52 -0.41 -0.08 -0.12 0.10 -0.03 0.17 -0.11 -0.02 13 1 0.00 -0.01 0.00 0.02 -0.01 -0.05 -0.01 -0.03 -0.01 14 1 0.00 -0.01 0.00 0.02 -0.01 0.05 -0.01 -0.03 0.01 15 1 0.07 -0.03 -0.01 -0.03 0.02 0.00 0.01 -0.04 0.00 16 1 0.07 -0.03 0.01 -0.03 0.02 0.00 0.01 -0.04 0.00 17 16 -0.01 0.01 0.00 0.00 0.00 0.00 0.37 -0.35 0.00 18 8 0.02 -0.01 0.00 0.00 0.00 0.00 -0.53 0.13 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.55 0.00 34 35 36 A A A Frequencies -- 1234.3187 1296.5148 1325.8150 Red. masses -- 1.4288 1.4061 1.3852 Frc consts -- 1.2826 1.3926 1.4346 IR Inten -- 0.8254 7.0912 12.4244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.10 0.02 -0.01 0.06 0.08 -0.03 0.07 2 6 0.07 -0.02 -0.10 -0.02 0.01 0.06 0.08 -0.03 -0.07 3 6 -0.02 -0.01 0.04 0.08 -0.05 -0.04 -0.01 -0.02 0.05 4 6 0.00 0.00 0.02 0.00 -0.02 0.05 -0.01 0.02 0.03 5 6 0.00 0.00 0.02 0.00 0.02 0.05 -0.01 0.02 -0.03 6 6 0.02 0.01 0.04 -0.08 0.05 -0.04 -0.01 -0.02 -0.05 7 6 0.01 0.00 0.04 0.00 0.00 -0.01 0.01 -0.01 -0.03 8 6 -0.01 0.00 0.04 0.00 0.00 -0.01 0.01 -0.01 0.03 9 1 -0.50 0.44 0.03 -0.15 0.17 -0.03 -0.16 0.12 0.04 10 1 -0.01 0.00 0.02 -0.10 0.23 -0.39 -0.02 0.02 0.03 11 1 0.01 0.00 0.02 0.10 -0.23 -0.39 -0.02 0.02 -0.03 12 1 0.50 -0.44 0.03 0.15 -0.17 -0.03 -0.16 0.12 -0.04 13 1 0.04 -0.02 -0.09 0.10 -0.04 -0.26 -0.17 0.08 0.50 14 1 -0.04 0.02 -0.09 -0.10 0.04 -0.26 -0.17 0.08 -0.50 15 1 -0.16 0.07 0.03 0.34 -0.15 -0.01 -0.35 0.17 -0.01 16 1 0.16 -0.07 0.03 -0.34 0.15 -0.01 -0.35 0.17 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1338.3054 1356.8583 1417.3261 Red. masses -- 1.3171 2.1618 5.8139 Frc consts -- 1.3899 2.3450 6.8811 IR Inten -- 4.9462 49.1995 31.0825 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.02 0.08 -0.03 0.18 -0.04 0.01 -0.02 2 6 -0.06 0.03 0.02 0.08 -0.03 -0.18 -0.04 0.01 0.02 3 6 0.05 -0.03 -0.03 -0.04 0.01 0.04 0.26 -0.24 0.14 4 6 0.01 -0.03 0.04 0.00 0.00 0.04 -0.12 0.22 -0.07 5 6 -0.01 0.03 0.04 0.00 0.00 -0.04 -0.12 0.22 0.07 6 6 -0.05 0.03 -0.03 -0.04 0.01 -0.04 0.26 -0.24 -0.14 7 6 0.04 -0.02 -0.04 -0.07 0.03 0.01 -0.05 0.03 0.02 8 6 -0.04 0.02 -0.04 -0.07 0.03 -0.01 -0.05 0.03 -0.02 9 1 -0.10 0.09 -0.03 -0.27 0.21 0.02 -0.24 0.13 0.11 10 1 -0.05 0.12 -0.21 0.01 -0.02 0.07 -0.25 0.22 -0.22 11 1 0.05 -0.12 -0.21 0.01 -0.02 -0.07 -0.25 0.22 0.22 12 1 0.10 -0.09 -0.03 -0.27 0.21 -0.02 -0.24 0.13 -0.11 13 1 -0.14 0.06 0.46 0.05 -0.03 -0.25 0.00 0.00 -0.14 14 1 0.14 -0.06 0.46 0.05 -0.03 0.25 0.00 0.00 0.14 15 1 -0.38 0.17 -0.03 0.47 -0.20 0.03 0.12 -0.07 0.02 16 1 0.38 -0.17 -0.03 0.47 -0.20 -0.03 0.12 -0.07 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1443.2948 1568.6997 1775.2472 Red. masses -- 5.5153 8.4525 9.8098 Frc consts -- 6.7691 12.2551 18.2149 IR Inten -- 44.1418 0.1531 0.0058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.09 -0.02 0.01 -0.03 0.39 -0.18 -0.24 2 6 -0.04 0.03 0.09 0.02 -0.01 -0.03 -0.39 0.18 -0.24 3 6 0.05 -0.07 -0.11 -0.23 0.30 -0.15 0.05 -0.03 0.01 4 6 0.00 -0.03 0.41 0.18 -0.32 0.18 0.00 0.00 0.00 5 6 0.00 -0.03 -0.41 -0.18 0.32 0.18 0.00 0.00 0.00 6 6 0.05 -0.07 0.11 0.23 -0.30 -0.15 -0.05 0.03 0.01 7 6 0.00 0.00 0.02 -0.05 0.02 0.03 -0.30 0.14 0.22 8 6 0.00 0.00 -0.02 0.05 -0.02 0.03 0.30 -0.14 0.22 9 1 -0.23 0.36 -0.02 0.10 -0.05 -0.14 -0.07 0.03 0.01 10 1 -0.06 0.28 -0.15 0.03 0.07 -0.34 0.00 -0.01 -0.01 11 1 -0.06 0.28 0.15 -0.03 -0.07 -0.34 0.00 0.01 -0.01 12 1 -0.23 0.36 0.02 -0.10 0.05 -0.14 0.07 -0.03 0.01 13 1 0.02 -0.02 -0.07 -0.03 0.00 -0.05 -0.18 0.09 -0.08 14 1 0.02 -0.02 0.07 0.03 0.00 -0.05 0.18 -0.09 -0.08 15 1 -0.02 0.03 0.00 0.03 -0.01 0.02 0.03 -0.01 0.22 16 1 -0.02 0.03 0.00 -0.03 0.01 0.02 -0.03 0.01 0.22 17 16 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1778.9734 2724.7765 2726.7821 Red. masses -- 9.9997 1.0939 1.0953 Frc consts -- 18.6457 4.7853 4.7985 IR Inten -- 0.9545 34.0158 44.2597 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.16 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.35 -0.16 0.33 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.03 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.03 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 7 6 -0.28 0.13 0.22 0.03 -0.02 0.05 -0.03 0.02 -0.05 8 6 -0.28 0.13 -0.22 -0.03 0.02 0.05 -0.03 0.02 0.05 9 1 0.07 -0.05 0.03 -0.02 -0.02 0.11 -0.01 -0.02 0.09 10 1 0.00 0.01 0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 11 1 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 12 1 0.07 -0.05 -0.03 0.02 0.02 0.11 -0.01 -0.02 -0.09 13 1 -0.16 0.08 -0.08 -0.45 0.21 -0.16 0.44 -0.20 0.16 14 1 -0.17 0.08 0.08 0.45 -0.21 -0.16 0.44 -0.20 -0.16 15 1 -0.03 0.01 0.20 0.02 -0.01 -0.46 -0.02 0.01 0.48 16 1 -0.03 0.01 -0.20 -0.02 0.01 -0.46 -0.02 0.01 -0.48 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2739.5579 2743.1484 2751.8382 Red. masses -- 1.0718 1.0715 1.0712 Frc consts -- 4.7392 4.7506 4.7792 IR Inten -- 164.5000 16.7788 122.4128 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 0.01 0.01 -0.05 0.01 0.01 -0.05 0.00 0.00 -0.02 4 6 -0.01 0.01 0.01 -0.01 0.01 0.00 0.03 -0.03 -0.03 5 6 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.03 0.03 -0.03 6 6 -0.01 -0.01 -0.05 0.01 0.01 0.05 0.00 0.00 -0.02 7 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 8 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 9 1 -0.11 -0.12 0.64 -0.11 -0.12 0.64 -0.04 -0.04 0.22 10 1 0.12 -0.15 -0.12 0.13 -0.16 -0.12 -0.36 0.45 0.34 11 1 -0.12 0.15 -0.12 0.13 -0.16 0.12 0.36 -0.45 0.34 12 1 0.11 0.12 0.64 -0.11 -0.12 -0.64 0.04 0.04 0.22 13 1 0.08 -0.04 0.03 -0.07 0.03 -0.03 0.03 -0.01 0.01 14 1 -0.08 0.04 0.03 -0.07 0.03 0.03 -0.03 0.01 0.01 15 1 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 16 1 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2762.3882 2780.6641 2788.4340 Red. masses -- 1.0788 1.0548 1.0545 Frc consts -- 4.8501 4.8054 4.8307 IR Inten -- 228.5374 238.7474 134.9777 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 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.03 -0.02 -0.03 0.03 -0.02 -0.03 8 6 0.00 0.00 0.00 -0.03 0.02 -0.03 0.03 -0.02 0.03 9 1 -0.04 -0.04 0.22 0.00 0.00 0.02 0.01 0.01 -0.05 10 1 -0.35 0.45 0.34 -0.01 0.01 0.01 0.03 -0.04 -0.03 11 1 -0.35 0.45 -0.34 0.01 -0.01 0.01 0.03 -0.04 0.03 12 1 -0.04 -0.04 -0.22 0.00 0.00 0.02 0.01 0.01 0.05 13 1 -0.05 0.02 -0.02 -0.40 0.18 -0.18 -0.40 0.19 -0.18 14 1 -0.05 0.02 0.02 0.40 -0.18 -0.18 -0.40 0.19 0.18 15 1 0.00 0.00 0.04 0.01 0.00 0.52 0.01 0.00 0.51 16 1 0.00 0.00 -0.04 -0.01 0.00 0.52 0.01 0.00 -0.51 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1239.670481804.830741952.89408 X 0.99710 -0.07613 0.00000 Y 0.07613 0.99710 0.00003 Z 0.00000 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06987 0.04799 0.04435 Rotational constants (GHZ): 1.45582 0.99995 0.92414 1 imaginary frequencies ignored. Zero-point vibrational energy 344227.3 (Joules/Mol) 82.27231 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.15 129.53 171.49 237.69 280.80 (Kelvin) 377.07 403.07 456.36 480.25 574.38 629.18 651.83 720.69 780.82 853.43 880.81 1019.17 1134.95 1176.78 1219.48 1330.02 1338.13 1355.55 1385.90 1414.89 1439.23 1481.25 1490.98 1639.35 1644.80 1681.05 1731.40 1775.91 1865.39 1907.55 1925.52 1952.21 2039.21 2076.58 2257.01 2554.18 2559.54 3920.34 3923.23 3941.61 3946.77 3959.28 3974.46 4000.75 4011.93 Zero-point correction= 0.131109 (Hartree/Particle) Thermal correction to Energy= 0.141459 Thermal correction to Enthalpy= 0.142403 Thermal correction to Gibbs Free Energy= 0.095244 Sum of electronic and zero-point Energies= 0.148871 Sum of electronic and thermal Energies= 0.159221 Sum of electronic and thermal Enthalpies= 0.160165 Sum of electronic and thermal Free Energies= 0.113006 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.767 38.807 99.255 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.859 Vibrational 86.989 32.846 28.132 Vibration 1 0.598 1.969 4.164 Vibration 2 0.602 1.956 3.659 Vibration 3 0.609 1.933 3.113 Vibration 4 0.624 1.885 2.489 Vibration 5 0.636 1.847 2.178 Vibration 6 0.669 1.742 1.648 Vibration 7 0.680 1.710 1.533 Vibration 8 0.704 1.641 1.325 Vibration 9 0.715 1.608 1.242 Vibration 10 0.765 1.472 0.966 Vibration 11 0.798 1.389 0.835 Vibration 12 0.812 1.354 0.787 Vibration 13 0.856 1.248 0.656 Vibration 14 0.898 1.156 0.560 Vibration 15 0.951 1.046 0.462 Vibration 16 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.155260D-43 -43.808940 -100.873813 Total V=0 0.314058D+17 16.497009 37.985768 Vib (Bot) 0.242375D-57 -57.615511 -132.664618 Vib (Bot) 1 0.296317D+01 0.471756 1.086259 Vib (Bot) 2 0.228379D+01 0.358657 0.825837 Vib (Bot) 3 0.171481D+01 0.234216 0.539301 Vib (Bot) 4 0.122177D+01 0.086990 0.200302 Vib (Bot) 5 0.102355D+01 0.010110 0.023278 Vib (Bot) 6 0.740360D+00 -0.130557 -0.300618 Vib (Bot) 7 0.686231D+00 -0.163529 -0.376540 Vib (Bot) 8 0.593642D+00 -0.226475 -0.521478 Vib (Bot) 9 0.558457D+00 -0.253010 -0.582578 Vib (Bot) 10 0.446727D+00 -0.349958 -0.805809 Vib (Bot) 11 0.396156D+00 -0.402134 -0.925948 Vib (Bot) 12 0.377581D+00 -0.422990 -0.973971 Vib (Bot) 13 0.327849D+00 -0.484326 -1.115201 Vib (Bot) 14 0.291194D+00 -0.535817 -1.233765 Vib (Bot) 15 0.253501D+00 -0.596020 -1.372387 Vib (Bot) 16 0.240847D+00 -0.618259 -1.423594 Vib (V=0) 0.490273D+03 2.690438 6.194963 Vib (V=0) 1 0.350506D+01 0.544695 1.254207 Vib (V=0) 2 0.283789D+01 0.452995 1.043059 Vib (V=0) 3 0.228622D+01 0.359117 0.826898 Vib (V=0) 4 0.182012D+01 0.260101 0.598904 Vib (V=0) 5 0.163915D+01 0.214618 0.494176 Vib (V=0) 6 0.139338D+01 0.144071 0.331735 Vib (V=0) 7 0.134907D+01 0.130033 0.299413 Vib (V=0) 8 0.127615D+01 0.105902 0.243849 Vib (V=0) 9 0.124958D+01 0.096765 0.222810 Vib (V=0) 10 0.117050D+01 0.068370 0.157427 Vib (V=0) 11 0.113792D+01 0.056111 0.129200 Vib (V=0) 12 0.112655D+01 0.051751 0.119162 Vib (V=0) 13 0.109790D+01 0.040563 0.093400 Vib (V=0) 14 0.107861D+01 0.032866 0.075677 Vib (V=0) 15 0.106059D+01 0.025548 0.058827 Vib (V=0) 16 0.105498D+01 0.023246 0.053526 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.748268D+06 5.874057 13.525516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000390 0.000002307 0.000000192 2 6 0.000000971 0.000002337 -0.000000446 3 6 -0.000004090 0.000003922 0.000004337 4 6 0.000003061 -0.000006697 -0.000003669 5 6 0.000003584 -0.000006165 0.000004544 6 6 -0.000005102 0.000004509 -0.000004512 7 6 -0.000000677 -0.000001125 0.000000165 8 6 -0.000000383 -0.000000873 0.000000070 9 1 0.000000038 0.000000604 0.000000047 10 1 0.000000489 -0.000000056 -0.000000241 11 1 0.000000756 -0.000000052 0.000000236 12 1 0.000000308 0.000000847 0.000000072 13 1 0.000000039 0.000000066 -0.000000052 14 1 -0.000000064 -0.000000063 -0.000000006 15 1 0.000000080 0.000000097 0.000000039 16 1 0.000000035 0.000000122 0.000000007 17 16 0.000001297 0.000000337 -0.000002456 18 8 -0.000000417 0.000000063 0.000001062 19 8 -0.000000315 -0.000000178 0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006697 RMS 0.000002230 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008474 RMS 0.000001142 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 --- -0.05049 0.00252 0.00614 0.01060 0.01143 Eigenvalues --- 0.01324 0.01535 0.01748 0.01785 0.01889 Eigenvalues --- 0.01947 0.02149 0.02324 0.02529 0.02953 Eigenvalues --- 0.04211 0.04364 0.04451 0.04474 0.05170 Eigenvalues --- 0.06065 0.07645 0.08481 0.08565 0.09365 Eigenvalues --- 0.10084 0.10167 0.10662 0.10670 0.11172 Eigenvalues --- 0.14027 0.14194 0.15968 0.25762 0.26230 Eigenvalues --- 0.26634 0.26838 0.26903 0.27368 0.27939 Eigenvalues --- 0.28042 0.32935 0.33706 0.35943 0.40343 Eigenvalues --- 0.46375 0.48860 0.52010 0.56291 0.76218 Eigenvalues --- 0.76804 Eigenvectors required to have negative eigenvalues: R8 R14 D25 D44 D15 1 -0.54910 -0.54910 0.17878 -0.17878 -0.17276 D5 D26 D47 R9 R6 1 0.17276 0.16017 -0.16017 -0.13647 0.13054 Angle between quadratic step and forces= 73.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002105 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 2.81410 0.00000 0.00000 0.00000 0.00000 2.81410 R2 2.80544 0.00000 0.00000 0.00000 0.00000 2.80544 R3 2.52926 0.00000 0.00000 0.00000 0.00000 2.52926 R4 2.80545 0.00000 0.00000 0.00000 0.00000 2.80544 R5 2.52926 0.00000 0.00000 0.00000 0.00000 2.52926 R6 2.63876 0.00001 0.00000 0.00001 0.00001 2.63877 R7 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R8 4.29861 0.00000 0.00000 0.00003 0.00003 4.29864 R9 2.66598 0.00000 0.00000 0.00000 0.00000 2.66598 R10 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R11 2.63876 0.00001 0.00000 0.00002 0.00002 2.63877 R12 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R13 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R14 4.29865 0.00000 0.00000 -0.00001 -0.00001 4.29864 R15 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R18 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R19 2.70691 0.00000 0.00000 0.00000 0.00000 2.70690 R20 2.69856 0.00000 0.00000 0.00000 0.00000 2.69856 A1 1.97756 0.00000 0.00000 0.00000 0.00000 1.97756 A2 2.17519 0.00000 0.00000 0.00000 0.00000 2.17519 A3 2.13042 0.00000 0.00000 0.00000 0.00000 2.13042 A4 1.97755 0.00000 0.00000 0.00000 0.00000 1.97756 A5 2.17520 0.00000 0.00000 0.00000 0.00000 2.17519 A6 2.13042 0.00000 0.00000 0.00000 0.00000 2.13042 A7 2.07579 0.00000 0.00000 0.00001 0.00001 2.07579 A8 2.03791 0.00000 0.00000 0.00000 0.00000 2.03791 A9 1.51867 0.00000 0.00000 -0.00001 -0.00001 1.51866 A10 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A11 1.58373 0.00000 0.00000 -0.00001 -0.00001 1.58372 A12 1.95365 0.00000 0.00000 0.00000 0.00000 1.95364 A13 2.03610 0.00000 0.00000 0.00000 0.00000 2.03610 A14 2.12249 0.00000 0.00000 0.00000 0.00000 2.12248 A15 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A16 2.03610 0.00000 0.00000 0.00000 0.00000 2.03610 A17 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A18 2.12249 0.00000 0.00000 0.00000 0.00000 2.12248 A19 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A20 2.03791 0.00000 0.00000 0.00000 0.00000 2.03791 A21 1.51866 0.00000 0.00000 0.00001 0.00001 1.51866 A22 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A23 1.58372 0.00000 0.00000 0.00000 0.00000 1.58372 A24 1.95366 0.00000 0.00000 -0.00002 -0.00002 1.95364 A25 2.15374 0.00000 0.00000 0.00000 0.00000 2.15374 A26 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A27 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A28 2.15374 0.00000 0.00000 0.00000 0.00000 2.15374 A29 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A30 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A31 1.25107 0.00000 0.00000 0.00000 0.00000 1.25107 A32 1.92086 0.00000 0.00000 -0.00002 -0.00002 1.92084 A33 2.00367 0.00000 0.00000 -0.00001 -0.00001 2.00366 A34 1.92081 0.00000 0.00000 0.00003 0.00003 1.92084 A35 2.00366 0.00000 0.00000 -0.00001 -0.00001 2.00366 A36 2.16092 0.00000 0.00000 0.00000 0.00000 2.16092 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D3 3.13535 0.00000 0.00000 -0.00006 -0.00006 3.13529 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 0.64951 0.00000 0.00000 0.00001 0.00001 0.64952 D6 -2.88154 0.00000 0.00000 0.00003 0.00003 -2.88151 D7 -0.90723 0.00000 0.00000 0.00001 0.00001 -0.90722 D8 -2.48600 0.00000 0.00000 0.00004 0.00004 -2.48595 D9 0.26614 0.00000 0.00000 0.00006 0.00006 0.26620 D10 2.24045 0.00000 0.00000 0.00004 0.00004 2.24050 D11 -0.00160 0.00000 0.00000 0.00002 0.00002 -0.00158 D12 3.14080 0.00000 0.00000 0.00001 0.00001 3.14082 D13 3.13320 0.00000 0.00000 -0.00001 -0.00001 3.13318 D14 -0.00759 0.00000 0.00000 -0.00002 -0.00002 -0.00761 D15 -0.64955 0.00000 0.00000 0.00003 0.00003 -0.64952 D16 2.88151 0.00000 0.00000 0.00000 0.00000 2.88151 D17 0.90721 0.00000 0.00000 0.00001 0.00001 0.90722 D18 2.48595 0.00000 0.00000 0.00000 0.00000 2.48595 D19 -0.26618 0.00000 0.00000 -0.00002 -0.00002 -0.26620 D20 -2.24048 0.00000 0.00000 -0.00001 -0.00001 -2.24050 D21 0.00159 0.00000 0.00000 -0.00002 -0.00002 0.00158 D22 -3.14080 0.00000 0.00000 -0.00001 -0.00001 -3.14082 D23 -3.13319 0.00000 0.00000 0.00001 0.00001 -3.13318 D24 0.00759 0.00000 0.00000 0.00002 0.00002 0.00761 D25 0.67071 0.00000 0.00000 -0.00001 -0.00001 0.67070 D26 -2.65900 0.00000 0.00000 -0.00002 -0.00002 -2.65902 D27 -2.87455 0.00000 0.00000 0.00001 0.00001 -2.87453 D28 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D29 -0.84768 0.00000 0.00000 0.00001 0.00001 -0.84767 D30 2.10580 0.00000 0.00000 0.00000 0.00000 2.10579 D31 -1.10288 0.00000 0.00000 0.00000 0.00000 -1.10288 D32 -2.94050 0.00000 0.00000 -0.00004 -0.00004 -2.94053 D33 0.80822 0.00000 0.00000 -0.00001 -0.00001 0.80821 D34 0.97293 0.00000 0.00000 0.00000 0.00000 0.97293 D35 -0.86468 0.00000 0.00000 -0.00003 -0.00003 -0.86471 D36 2.88403 0.00000 0.00000 0.00000 0.00000 2.88403 D37 3.12575 0.00000 0.00000 0.00000 0.00000 3.12575 D38 1.28814 0.00000 0.00000 -0.00003 -0.00003 1.28810 D39 -1.24634 0.00000 0.00000 -0.00001 -0.00001 -1.24634 D40 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D41 2.95505 0.00000 0.00000 -0.00002 -0.00002 2.95503 D42 -2.95503 0.00000 0.00000 0.00000 0.00000 -2.95503 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D44 -0.67070 0.00000 0.00000 0.00001 0.00001 -0.67070 D45 2.87454 0.00000 0.00000 -0.00001 -0.00001 2.87453 D46 0.84766 0.00000 0.00000 0.00001 0.00001 0.84767 D47 2.65901 0.00000 0.00000 0.00002 0.00002 2.65902 D48 -0.07893 0.00000 0.00000 0.00000 0.00000 -0.07893 D49 -2.10581 0.00000 0.00000 0.00002 0.00002 -2.10579 D50 1.10289 0.00000 0.00000 -0.00001 -0.00001 1.10288 D51 2.94057 0.00000 0.00000 -0.00003 -0.00003 2.94053 D52 -0.80821 0.00000 0.00000 0.00000 0.00000 -0.80821 D53 -0.97293 0.00000 0.00000 0.00000 0.00000 -0.97293 D54 0.86475 0.00000 0.00000 -0.00003 -0.00003 0.86471 D55 -2.88403 0.00000 0.00000 0.00000 0.00000 -2.88403 D56 -3.12575 0.00000 0.00000 0.00000 0.00000 -3.12575 D57 -1.28807 0.00000 0.00000 -0.00003 -0.00003 -1.28810 D58 1.24634 0.00000 0.00000 0.00000 0.00000 1.24634 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-3.054926D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4846 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3384 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4846 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3384 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3964 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0907 -DE/DX = 0.0 ! ! R8 R(3,17) 2.2747 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4108 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0869 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0869 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0907 -DE/DX = 0.0 ! ! R14 R(6,17) 2.2747 -DE/DX = 0.0 ! ! R15 R(7,13) 1.081 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0802 -DE/DX = 0.0 ! ! R17 R(8,14) 1.081 -DE/DX = 0.0 ! ! R18 R(8,16) 1.0802 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4324 -DE/DX = 0.0 ! ! R20 R(17,19) 1.428 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3056 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.6294 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.0639 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.3055 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.6296 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.064 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.9338 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.7637 -DE/DX = 0.0 ! ! A9 A(2,3,17) 87.0136 -DE/DX = 0.0 ! ! A10 A(4,3,9) 120.3344 -DE/DX = 0.0 ! ! A11 A(4,3,17) 90.7408 -DE/DX = 0.0 ! ! A12 A(9,3,17) 111.9357 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.6597 -DE/DX = 0.0 ! ! A14 A(3,4,10) 121.6095 -DE/DX = 0.0 ! ! A15 A(5,4,10) 120.8306 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.6597 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.8306 -DE/DX = 0.0 ! ! A18 A(6,5,11) 121.6095 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.9342 -DE/DX = 0.0 ! ! A20 A(1,6,12) 116.7635 -DE/DX = 0.0 ! ! A21 A(1,6,17) 87.0127 -DE/DX = 0.0 ! ! A22 A(5,6,12) 120.3343 -DE/DX = 0.0 ! ! A23 A(5,6,17) 90.7406 -DE/DX = 0.0 ! ! A24 A(12,6,17) 111.9365 -DE/DX = 0.0 ! ! A25 A(1,7,13) 123.4 -DE/DX = 0.0 ! ! A26 A(1,7,15) 123.5336 -DE/DX = 0.0 ! ! A27 A(13,7,15) 113.0664 -DE/DX = 0.0 ! ! A28 A(2,8,14) 123.4 -DE/DX = 0.0 ! ! A29 A(2,8,16) 123.5336 -DE/DX = 0.0 ! ! A30 A(14,8,16) 113.0664 -DE/DX = 0.0 ! ! A31 A(3,17,6) 71.6809 -DE/DX = 0.0 ! ! A32 A(3,17,18) 110.0573 -DE/DX = 0.0 ! ! A33 A(3,17,19) 114.8016 -DE/DX = 0.0 ! ! A34 A(6,17,18) 110.0546 -DE/DX = 0.0 ! ! A35 A(6,17,19) 114.8015 -DE/DX = 0.0 ! ! A36 A(18,17,19) 123.8115 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0016 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.6387 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.6422 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 37.2139 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -165.1001 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -51.9805 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -142.4371 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 15.2489 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 128.3684 -DE/DX = 0.0 ! ! D11 D(2,1,7,13) -0.0915 -DE/DX = 0.0 ! ! D12 D(2,1,7,15) 179.9546 -DE/DX = 0.0 ! ! D13 D(6,1,7,13) 179.5189 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) -0.4349 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -37.2162 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 165.0982 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) 51.979 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 142.4345 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -15.2511 -DE/DX = 0.0 ! ! D20 D(8,2,3,17) -128.3702 -DE/DX = 0.0 ! ! D21 D(1,2,8,14) 0.0913 -DE/DX = 0.0 ! ! D22 D(1,2,8,16) -179.9548 -DE/DX = 0.0 ! ! D23 D(3,2,8,14) -179.5188 -DE/DX = 0.0 ! ! D24 D(3,2,8,16) 0.435 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 38.4286 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -152.3496 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -164.6995 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 4.5223 -DE/DX = 0.0 ! ! D29 D(17,3,4,5) -48.5685 -DE/DX = 0.0 ! ! D30 D(17,3,4,10) 120.6533 -DE/DX = 0.0 ! ! D31 D(2,3,17,6) -63.1905 -DE/DX = 0.0 ! ! D32 D(2,3,17,18) -168.478 -DE/DX = 0.0 ! ! D33 D(2,3,17,19) 46.3074 -DE/DX = 0.0 ! ! D34 D(4,3,17,6) 55.7449 -DE/DX = 0.0 ! ! D35 D(4,3,17,18) -49.5427 -DE/DX = 0.0 ! ! D36 D(4,3,17,19) 165.2427 -DE/DX = 0.0 ! ! D37 D(9,3,17,6) 179.0924 -DE/DX = 0.0 ! ! D38 D(9,3,17,18) 73.8049 -DE/DX = 0.0 ! ! D39 D(9,3,17,19) -71.4098 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 0.0004 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) 169.3116 -DE/DX = 0.0 ! ! D42 D(10,4,5,6) -169.3109 -DE/DX = 0.0 ! ! D43 D(10,4,5,11) 0.0004 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -38.4285 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 164.6992 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 48.5674 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 152.3498 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) -4.5225 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) -120.6543 -DE/DX = 0.0 ! ! D50 D(1,6,17,3) 63.191 -DE/DX = 0.0 ! ! D51 D(1,6,17,18) 168.4821 -DE/DX = 0.0 ! ! D52 D(1,6,17,19) -46.3069 -DE/DX = 0.0 ! ! D53 D(5,6,17,3) -55.7448 -DE/DX = 0.0 ! ! D54 D(5,6,17,18) 49.5464 -DE/DX = 0.0 ! ! D55 D(5,6,17,19) -165.2427 -DE/DX = 0.0 ! ! D56 D(12,6,17,3) -179.0923 -DE/DX = 0.0 ! ! D57 D(12,6,17,18) -73.8011 -DE/DX = 0.0 ! ! 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