Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11296. 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-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\TS_opt_poduct 2_SECONDGO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=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 -0.80495 0.47988 0. C -1.80908 1.36417 -0.30877 C -2.92887 0.9587 -1.09617 C -3.02606 -0.39211 -1.53334 C -1.97411 -1.30061 -1.16625 C -0.89557 -0.8736 -0.43513 H 0.05866 0.79026 0.58232 H -1.76178 2.39715 0.03591 H -2.05559 -2.33716 -1.48804 H -0.09363 -1.56256 -0.16991 O -5.38309 1.22876 -0.52714 S -5.66516 -0.27309 -0.40726 O -5.23489 -1.13221 0.65612 C -4.0077 1.87684 -1.34074 H -3.99359 2.84716 -0.84188 H -4.47548 1.89668 -2.32735 C -4.18135 -0.86123 -2.19958 H -4.7046 -0.24837 -2.91387 H -4.31276 -1.91626 -2.37388 Add virtual bond connecting atoms C14 and O11 Dist= 3.26D+00. The following ModRedundant input section has been read: B 12 17 F B 11 14 A GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3732 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4246 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4277 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4231 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.4376 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4376 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.4137 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3712 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.5328 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.7244 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4332 calculate D2E/DX2 analytically ! ! R16 R(12,17) 2.4 frozen, calculate D2E/DX2 analyt! ! R17 R(14,15) 1.0911 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0921 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0768 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0774 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7783 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.1721 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.0464 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9747 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.4949 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.5277 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.509 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.0685 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.1793 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1272 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 121.0343 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 120.5705 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.9921 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 118.1363 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.8713 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5818 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 118.6469 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.7704 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 123.4982 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 126.1661 calculate D2E/DX2 analytically ! ! A21 A(3,14,11) 106.1562 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 118.7163 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 119.127 calculate D2E/DX2 analytically ! ! A24 A(11,14,15) 97.4013 calculate D2E/DX2 analytically ! ! A25 A(11,14,16) 95.2458 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.7293 calculate D2E/DX2 analytically ! ! A27 A(4,17,18) 121.3867 calculate D2E/DX2 analytically ! ! A28 A(4,17,19) 120.0572 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0012 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.8909 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.7191 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.76 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.6299 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.3393 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.3034 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7022 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0595 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9252 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 176.2708 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.6731 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) -4.3275 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.4189 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) 173.6669 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -174.7581 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,17) -0.6724 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,11) -113.5919 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,15) -5.4341 calculate D2E/DX2 analytically ! ! D19 D(2,3,14,16) 140.7207 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,11) 60.7155 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,15) 168.8733 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,16) -44.9719 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.1041 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.1134 calculate D2E/DX2 analytically ! ! D25 D(17,4,5,6) -175.2185 calculate D2E/DX2 analytically ! ! D26 D(17,4,5,9) 4.999 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,18) 38.5865 calculate D2E/DX2 analytically ! ! D28 D(3,4,17,19) -169.5423 calculate D2E/DX2 analytically ! ! D29 D(5,4,17,18) -147.4718 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,19) 4.3994 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1709 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.1941 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.0526 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.5824 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) 90.8683 calculate D2E/DX2 analytically ! ! D36 D(12,11,14,3) -35.195 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,15) -158.0192 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) 87.1822 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804954 0.479876 0.000000 2 6 0 -1.809085 1.364173 -0.308765 3 6 0 -2.928871 0.958702 -1.096173 4 6 0 -3.026059 -0.392107 -1.533344 5 6 0 -1.974114 -1.300608 -1.166249 6 6 0 -0.895566 -0.873596 -0.435125 7 1 0 0.058656 0.790263 0.582324 8 1 0 -1.761782 2.397148 0.035905 9 1 0 -2.055593 -2.337161 -1.488044 10 1 0 -0.093635 -1.562559 -0.169909 11 8 0 -5.383090 1.228756 -0.527142 12 16 0 -5.665159 -0.273088 -0.407260 13 8 0 -5.234886 -1.132209 0.656122 14 6 0 -4.007697 1.876839 -1.340738 15 1 0 -3.993594 2.847164 -0.841883 16 1 0 -4.475479 1.896682 -2.327346 17 6 0 -4.181355 -0.861235 -2.199579 18 1 0 -4.704599 -0.248370 -2.913865 19 1 0 -4.312757 -1.916256 -2.373879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373170 0.000000 3 C 2.437600 1.427704 0.000000 4 C 2.836337 2.462750 1.423112 0.000000 5 C 2.428414 2.804206 2.453763 1.437610 0.000000 6 C 1.424581 2.420350 2.815782 2.444773 1.371185 7 H 1.086859 2.147526 3.430895 3.922947 3.400206 8 H 2.143068 1.089987 2.170904 3.441058 3.894054 9 H 3.422582 3.892472 3.432039 2.174188 1.088408 10 H 2.169420 3.395263 3.905545 3.439189 2.144181 11 O 4.668836 3.583230 2.533755 3.032365 4.292698 12 S 4.935019 4.190421 3.078828 2.871773 3.905851 13 O 4.759581 4.347303 3.572135 3.196941 3.739255 14 C 3.742545 2.482275 1.437586 2.479683 3.776516 15 H 4.059587 2.693614 2.182793 3.450669 4.624665 16 H 4.571283 3.386428 2.188056 2.823086 4.222279 17 C 4.246977 3.762351 2.469492 1.413739 2.476435 18 H 4.922213 4.215548 2.813225 2.178071 3.408360 19 H 4.866357 4.614573 3.437013 2.164514 2.703080 6 7 8 9 10 6 C 0.000000 7 H 2.171214 0.000000 8 H 3.416133 2.488905 0.000000 9 H 2.143904 4.305491 4.982211 0.000000 10 H 1.090001 2.474837 4.301669 2.487321 0.000000 11 O 4.956432 5.570978 3.846561 4.971049 5.991443 12 S 4.807328 5.905256 4.750043 4.296214 5.723718 13 O 4.481897 5.632311 4.990339 4.019610 5.224939 14 C 4.250928 4.627531 2.685145 4.646526 5.340429 15 H 4.858733 4.762346 2.440084 5.572306 5.925106 16 H 4.906192 5.499884 3.633122 4.948303 5.985101 17 C 3.729592 5.333303 4.633442 2.683934 4.617453 18 H 4.587351 5.999224 4.935593 3.662410 5.524253 19 H 4.064862 5.930736 5.560574 2.461027 4.773214 11 12 13 14 15 11 O 0.000000 12 S 1.532798 0.000000 13 O 2.645039 1.433180 0.000000 14 C 1.724429 2.870670 3.814159 0.000000 15 H 2.156155 3.566371 4.429473 1.091140 0.000000 16 H 2.123821 3.132087 4.318792 1.092066 1.828177 17 C 2.934157 2.400000 3.055877 2.874859 3.953583 18 H 2.887680 2.684466 3.715802 2.734395 3.792225 19 H 3.800941 2.897686 3.262814 3.943097 5.013885 16 17 18 19 16 H 0.000000 17 C 2.776498 0.000000 18 H 2.235564 1.076844 0.000000 19 H 3.816692 1.077365 1.796377 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771084 0.414170 -0.721146 2 6 0 -1.766953 1.298467 -0.412381 3 6 0 -0.647167 0.892996 0.375027 4 6 0 -0.549979 -0.457813 0.812198 5 6 0 -1.601924 -1.366314 0.445103 6 6 0 -2.680472 -0.939302 -0.286021 7 1 0 -3.634694 0.724557 -1.303470 8 1 0 -1.814256 2.331442 -0.757051 9 1 0 -1.520445 -2.402867 0.766898 10 1 0 -3.482403 -1.628265 -0.551237 11 8 0 1.807052 1.163050 -0.194004 12 16 0 2.089121 -0.338794 -0.313886 13 8 0 1.658848 -1.197915 -1.377268 14 6 0 0.431659 1.811133 0.619592 15 1 0 0.417556 2.781458 0.120737 16 1 0 0.899441 1.830976 1.606200 17 6 0 0.605317 -0.926941 1.478433 18 1 0 1.128561 -0.314076 2.192719 19 1 0 0.736719 -1.981962 1.652733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7180675 0.8012370 0.6952328 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.236589763129 0.782667708714 -1.362768592145 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 -3.339057121050 2.453746801460 -0.779287302725 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 -1.222968276783 1.687517592636 0.708698172119 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 -1.039309650580 -0.865141480755 1.534831635358 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 -3.027197659360 -2.581959502089 0.841122620607 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 -5.065357976128 -1.775023704993 -0.540501508573 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 H7 Shell 7 S 6 bf 25 - 25 -6.868576131011 1.369214183278 -2.463201472752 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 H8 Shell 8 S 6 bf 26 - 26 -3.428446777278 4.405786656281 -1.430619208946 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 H9 Shell 9 S 6 bf 27 - 27 -2.873224723019 -4.540760798966 1.449227041539 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 28 - 28 -6.580787982973 -3.076975044853 -1.041687114633 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 O11 Shell 11 SP 6 bf 29 - 32 3.414833518775 2.197845553466 -0.366614579003 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 S12 Shell 12 SPD 6 bf 33 - 41 3.947866593520 -0.640228316972 -0.593158727266 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 O13 Shell 13 SP 6 bf 42 - 45 3.134768412046 -2.263731697393 -2.602659481906 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 C14 Shell 14 SP 6 bf 46 - 49 0.815717460725 3.422545013450 1.170859043808 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 H15 Shell 15 S 6 bf 50 - 50 0.789066708528 5.256193524148 0.228159713787 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 51 - 51 1.699697331753 3.460042822370 3.035277964322 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 C17 Shell 17 SP 6 bf 52 - 55 1.143883365027 -1.751664988050 2.793833325501 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 H18 Shell 18 S 6 bf 56 - 56 2.132671260728 -0.593518011523 4.143638246056 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 H19 Shell 19 S 6 bf 57 - 57 1.392197098045 -3.745365750003 3.123212590463 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 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 342.1454620945 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) = -0.140616455393E-01 A.U. after 23 cycles NFock= 22 Conv=0.47D-08 -V/T= 0.9996 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=1.38D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.58D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=5.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.38D-05 Max=2.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.24D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.06D-07 Max=6.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.92D-07 Max=2.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.22D-08 Max=5.65D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.65D-09 Max=8.16D-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 -- -1.16255 -1.09725 -1.06980 -1.00373 -0.98078 Alpha occ. eigenvalues -- -0.89835 -0.84727 -0.78271 -0.76648 -0.71445 Alpha occ. eigenvalues -- -0.62994 -0.60658 -0.59493 -0.57963 -0.55248 Alpha occ. eigenvalues -- -0.53864 -0.51982 -0.51304 -0.50614 -0.49665 Alpha occ. eigenvalues -- -0.47754 -0.46513 -0.44763 -0.43390 -0.42752 Alpha occ. eigenvalues -- -0.39130 -0.36478 -0.35110 -0.29655 Alpha virt. eigenvalues -- -0.03186 -0.01563 0.01275 0.02831 0.04549 Alpha virt. eigenvalues -- 0.08490 0.10265 0.14311 0.15210 0.17419 Alpha virt. eigenvalues -- 0.17611 0.17993 0.18451 0.19280 0.19834 Alpha virt. eigenvalues -- 0.20020 0.21119 0.21690 0.22175 0.22812 Alpha virt. eigenvalues -- 0.23254 0.23430 0.23813 0.24434 0.24956 Alpha virt. eigenvalues -- 0.25635 0.26370 0.29352 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16255 -1.09725 -1.06980 -1.00373 -0.98078 1 1 C 1S 0.01587 0.28375 -0.18905 -0.32414 0.23344 2 1PX 0.00894 0.09671 -0.04653 -0.01497 0.06504 3 1PY -0.00181 -0.02341 0.02245 0.07521 0.11305 4 1PZ 0.00484 0.06138 -0.03353 -0.02962 0.00422 5 2 C 1S 0.02622 0.32361 -0.15210 -0.06437 0.39640 6 1PX 0.01094 0.02743 0.02936 0.15077 0.00411 7 1PY -0.00999 -0.10150 0.06022 0.07844 0.00202 8 1PZ 0.00644 0.04576 -0.00519 0.06325 0.00314 9 3 C 1S 0.07294 0.40377 -0.05145 0.31985 0.19946 10 1PX 0.02350 -0.02777 0.09604 0.15416 -0.05058 11 1PY -0.01968 -0.06171 0.04151 0.04051 0.21085 12 1PZ 0.00195 -0.01227 0.02376 0.07185 -0.09672 13 4 C 1S 0.08885 0.38096 -0.08990 0.22561 -0.37137 14 1PX 0.02842 -0.04684 0.07219 0.13272 -0.02635 15 1PY 0.00932 0.05599 0.01651 0.09100 0.16635 16 1PZ -0.01029 -0.05051 0.03008 0.04526 -0.05009 17 5 C 1S 0.03373 0.30220 -0.16953 -0.16231 -0.35168 18 1PX 0.01421 0.00747 0.02514 0.13930 -0.07660 19 1PY 0.01414 0.11379 -0.05045 -0.01347 -0.01908 20 1PZ 0.00069 -0.02680 0.02685 0.08173 -0.03854 21 6 C 1S 0.01736 0.28346 -0.19545 -0.36702 -0.08729 22 1PX 0.00957 0.08611 -0.04419 -0.02173 -0.07711 23 1PY 0.00455 0.06666 -0.03950 -0.05513 0.10437 24 1PZ 0.00346 0.03034 -0.01441 0.00273 -0.07335 25 7 H 1S 0.00320 0.07968 -0.05896 -0.12436 0.09663 26 8 H 1S 0.00759 0.10084 -0.04248 -0.00298 0.18383 27 9 H 1S 0.01124 0.08863 -0.05128 -0.04946 -0.16208 28 10 H 1S 0.00364 0.08025 -0.06171 -0.14300 -0.03606 29 11 O 1S 0.27988 0.19482 0.67616 -0.24363 0.03684 30 1PX -0.00630 -0.04275 -0.00987 -0.10132 -0.04757 31 1PY -0.17375 -0.02921 -0.17180 0.11410 0.04100 32 1PZ -0.02629 0.03348 0.02791 0.05634 0.01253 33 12 S 1S 0.59810 -0.03358 0.12320 -0.08558 -0.02368 34 1PX -0.15376 -0.01615 -0.01692 -0.03222 0.01503 35 1PY -0.03879 0.12460 0.34708 -0.13391 -0.00630 36 1PZ -0.20744 0.10283 0.14243 0.01018 -0.05225 37 1D 0 0.00882 -0.01468 -0.03990 0.01748 0.00348 38 1D+1 0.02669 -0.01256 -0.01737 -0.00067 0.00617 39 1D-1 0.07144 -0.01835 -0.01996 0.00153 0.00810 40 1D+2 -0.04980 -0.00095 -0.03578 0.02691 -0.00053 41 1D-2 0.01292 -0.01423 -0.03161 0.00709 -0.00059 42 13 O 1S 0.57532 -0.22122 -0.36507 0.07801 0.07475 43 1PX 0.07343 -0.03344 -0.04150 -0.00386 0.01076 44 1PY 0.19593 -0.04079 -0.02938 -0.01190 0.01105 45 1PZ 0.21668 -0.05513 -0.07723 0.01517 0.00081 46 14 C 1S 0.05257 0.22372 0.11537 0.38983 0.25564 47 1PX 0.00448 -0.04992 0.07047 -0.08216 -0.06275 48 1PY -0.03724 -0.07436 -0.03744 -0.05491 0.01501 49 1PZ -0.01085 -0.01921 -0.02164 0.01575 -0.03947 50 15 H 1S 0.01311 0.08005 0.04124 0.15030 0.13541 51 16 H 1S 0.02396 0.08947 0.06140 0.16959 0.08119 52 17 C 1S 0.08250 0.15723 0.01552 0.22943 -0.33719 53 1PX 0.00382 -0.07293 0.02840 -0.05467 0.10670 54 1PY 0.01898 0.04552 0.02034 0.05791 -0.00170 55 1PZ -0.04063 -0.04199 0.00400 -0.02531 0.04651 56 18 H 1S 0.03496 0.06399 0.02492 0.10858 -0.11767 57 19 H 1S 0.02911 0.04948 -0.00246 0.07560 -0.14959 6 7 8 9 10 O O O O O Eigenvalues -- -0.89835 -0.84727 -0.78271 -0.76648 -0.71445 1 1 C 1S -0.15685 0.35989 0.00987 -0.16157 -0.21713 2 1PX -0.07880 -0.11874 0.07313 0.07739 0.05514 3 1PY -0.21143 -0.07357 0.20787 0.11130 -0.13443 4 1PZ 0.01559 -0.04752 -0.01975 0.01099 0.07011 5 2 C 1S -0.31460 -0.10299 0.19828 0.23256 0.10409 6 1PX 0.08184 -0.19418 -0.10671 0.05609 0.23351 7 1PY 0.03217 -0.02098 0.07722 0.17220 0.06025 8 1PZ 0.03412 -0.10759 -0.08871 -0.01687 0.11497 9 3 C 1S -0.01500 -0.24262 -0.23654 -0.08983 0.19129 10 1PX 0.16782 0.14889 -0.07867 -0.06620 -0.10655 11 1PY 0.12276 0.06962 0.07395 0.28090 0.08555 12 1PZ 0.05311 0.06438 -0.08164 -0.11236 -0.09821 13 4 C 1S -0.16278 -0.10977 0.00964 -0.24052 -0.15882 14 1PX -0.10791 0.23711 -0.06230 0.00729 0.12531 15 1PY -0.00675 -0.07027 -0.26168 -0.19477 0.13050 16 1PZ -0.05054 0.14662 0.04591 0.04116 0.05213 17 5 C 1S 0.25776 -0.21992 0.21838 0.22199 -0.13547 18 1PX -0.17892 -0.06198 0.12088 -0.09380 -0.22078 19 1PY -0.03702 -0.04515 -0.07464 -0.17443 -0.04456 20 1PZ -0.08948 -0.02690 0.09133 -0.00953 -0.11215 21 6 C 1S 0.35031 0.18774 -0.19800 0.01940 0.22716 22 1PX 0.03949 -0.15823 0.10317 0.08180 -0.07255 23 1PY -0.13037 0.12196 -0.03706 -0.18928 -0.14212 24 1PZ 0.06006 -0.12563 0.06876 0.09810 -0.00039 25 7 H 1S -0.07342 0.21881 0.01084 -0.09419 -0.17252 26 8 H 1S -0.13130 -0.03126 0.15425 0.20651 0.05386 27 9 H 1S 0.11325 -0.07864 0.16231 0.19384 -0.06521 28 10 H 1S 0.17912 0.12550 -0.12964 0.03004 0.19232 29 11 O 1S 0.06823 -0.04393 0.34415 -0.25580 0.19298 30 1PX -0.11385 -0.07522 -0.08551 0.05823 0.01928 31 1PY 0.12313 0.06565 0.26836 -0.16826 0.08251 32 1PZ 0.06190 0.07742 0.04205 -0.01811 -0.04728 33 12 S 1S -0.09860 0.00342 -0.34089 0.32233 -0.24143 34 1PX 0.00169 -0.03928 -0.00730 0.01688 -0.01723 35 1PY -0.03961 -0.06592 -0.05553 0.01113 0.00008 36 1PZ -0.04984 0.07042 -0.05918 0.07074 0.00029 37 1D 0 0.00906 0.00973 0.01104 -0.00448 0.00023 38 1D+1 0.00619 -0.00597 0.00606 -0.00540 -0.00147 39 1D-1 0.01070 -0.00063 0.00971 -0.00926 -0.00491 40 1D+2 0.00871 0.01446 0.00631 -0.00305 -0.00493 41 1D-2 0.00016 0.00232 0.00701 -0.00178 0.00250 42 13 O 1S 0.12108 -0.00093 0.31830 -0.28819 0.23360 43 1PX 0.00291 -0.01053 -0.03057 0.03758 -0.04697 44 1PY -0.00475 -0.01664 -0.08311 0.07237 -0.09426 45 1PZ -0.01038 0.01808 -0.09618 0.10801 -0.10986 46 14 C 1S 0.40782 0.19474 0.05244 0.09225 -0.21039 47 1PX 0.03963 0.10089 0.16973 -0.08772 -0.10493 48 1PY 0.04174 0.04827 0.12717 0.11018 -0.11533 49 1PZ 0.00604 0.05769 -0.05893 0.00193 -0.11474 50 15 H 1S 0.20185 0.09687 0.10906 0.10283 -0.12912 51 16 H 1S 0.19400 0.15192 0.03787 0.02847 -0.18553 52 17 C 1S -0.26396 0.41067 0.08344 0.16054 0.26261 53 1PX 0.03245 0.05515 -0.06626 0.12178 0.11895 54 1PY -0.01064 0.00096 -0.10454 -0.10338 -0.02129 55 1PZ 0.01692 0.05578 0.03222 0.05412 0.14031 56 18 H 1S -0.10748 0.23627 0.00153 0.10314 0.20268 57 19 H 1S -0.11352 0.20071 0.09686 0.15079 0.16195 11 12 13 14 15 O O O O O Eigenvalues -- -0.62994 -0.60658 -0.59493 -0.57963 -0.55248 1 1 C 1S -0.06088 -0.01976 0.08105 -0.17150 0.03938 2 1PX 0.30349 0.08741 -0.04068 0.05948 -0.16882 3 1PY -0.08117 0.27951 -0.03892 -0.03043 0.09937 4 1PZ 0.19984 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41 1D-2 0.05194 42 13 O 1S 0.00000 1.87687 43 1PX 0.00000 0.00000 1.66798 44 1PY 0.00000 0.00000 0.00000 1.51664 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.53653 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.13615 47 1PX 0.00000 0.82692 48 1PY 0.00000 0.00000 0.99949 49 1PZ 0.00000 0.00000 0.00000 0.99520 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.85804 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 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0.94082 25 7 H 1S 0.84716 26 8 H 1S 0.86388 27 9 H 1S 0.83980 28 10 H 1S 0.86125 29 11 O 1S 1.88773 30 1PX 1.54857 31 1PY 1.43427 32 1PZ 1.72883 33 12 S 1S 1.87917 34 1PX 0.93468 35 1PY 0.77652 36 1PZ 0.83103 37 1D 0 0.06825 38 1D+1 0.03217 39 1D-1 0.14743 40 1D+2 0.12815 41 1D-2 0.05194 42 13 O 1S 1.87687 43 1PX 1.66798 44 1PY 1.51664 45 1PZ 1.53653 46 14 C 1S 1.13615 47 1PX 0.82692 48 1PY 0.99949 49 1PZ 0.99520 50 15 H 1S 0.85804 51 16 H 1S 0.86278 52 17 C 1S 1.13080 53 1PX 1.11833 54 1PY 1.16278 55 1PZ 1.16734 56 18 H 1S 0.83626 57 19 H 1S 0.83104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.234120 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047851 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.244308 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.785791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.254796 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.049125 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847164 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863881 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839801 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861254 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.599413 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.849347 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.598016 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.957762 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858041 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862781 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.579248 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836261 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.831040 Mulliken charges: 1 1 C -0.234120 2 C -0.047851 3 C -0.244308 4 C 0.214209 5 C -0.254796 6 C -0.049125 7 H 0.152836 8 H 0.136119 9 H 0.160199 10 H 0.138746 11 O -0.599413 12 S 1.150653 13 O -0.598016 14 C 0.042238 15 H 0.141959 16 H 0.137219 17 C -0.579248 18 H 0.163739 19 H 0.168960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081283 2 C 0.088267 3 C -0.244308 4 C 0.214209 5 C -0.094597 6 C 0.089621 11 O -0.599413 12 S 1.150653 13 O -0.598016 14 C 0.321417 17 C -0.246550 APT charges: 1 1 C -0.234120 2 C -0.047851 3 C -0.244308 4 C 0.214209 5 C -0.254796 6 C -0.049125 7 H 0.152836 8 H 0.136119 9 H 0.160199 10 H 0.138746 11 O -0.599413 12 S 1.150653 13 O -0.598016 14 C 0.042238 15 H 0.141959 16 H 0.137219 17 C -0.579248 18 H 0.163739 19 H 0.168960 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081283 2 C 0.088267 3 C -0.244308 4 C 0.214209 5 C -0.094597 6 C 0.089621 11 O -0.599413 12 S 1.150653 13 O -0.598016 14 C 0.321417 17 C -0.246550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6811 Y= 1.8570 Z= 2.4108 Tot= 3.1183 N-N= 3.421454620945D+02 E-N=-6.129098314670D+02 KE=-3.437584189230D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162545 -0.897071 2 O -1.097252 -1.086331 3 O -1.069796 -0.895680 4 O -1.003732 -0.988633 5 O -0.980782 -1.000798 6 O -0.898351 -0.899368 7 O -0.847265 -0.867019 8 O -0.782714 -0.711133 9 O -0.766481 -0.723752 10 O -0.714455 -0.703529 11 O -0.629938 -0.615993 12 O -0.606582 -0.572322 13 O -0.594934 -0.489100 14 O -0.579629 -0.580556 15 O -0.552482 -0.447104 16 O -0.538643 -0.455488 17 O -0.519821 -0.517010 18 O -0.513038 -0.491114 19 O -0.506141 -0.425770 20 O -0.496650 -0.497619 21 O -0.477539 -0.400518 22 O -0.465132 -0.410026 23 O -0.447633 -0.404896 24 O -0.433901 -0.443850 25 O -0.427521 -0.289062 26 O -0.391301 -0.335668 27 O -0.364778 -0.365517 28 O -0.351100 -0.351811 29 O -0.296551 -0.321182 30 V -0.031861 -0.221933 31 V -0.015625 -0.215518 32 V 0.012751 -0.152454 33 V 0.028307 -0.272635 34 V 0.045486 -0.177588 35 V 0.084904 -0.096793 36 V 0.102648 -0.216890 37 V 0.143112 -0.203024 38 V 0.152101 -0.210790 39 V 0.174187 -0.215703 40 V 0.176109 -0.241980 41 V 0.179928 -0.200553 42 V 0.184512 -0.215712 43 V 0.192802 -0.215441 44 V 0.198342 -0.248591 45 V 0.200199 -0.218708 46 V 0.211189 -0.236544 47 V 0.216897 -0.244472 48 V 0.221746 -0.242494 49 V 0.228119 -0.224145 50 V 0.232540 -0.207997 51 V 0.234304 -0.234363 52 V 0.238130 -0.070399 53 V 0.244342 -0.252420 54 V 0.249565 -0.119245 55 V 0.256351 -0.109707 56 V 0.263697 -0.103170 57 V 0.293521 -0.032156 Total kinetic energy from orbitals=-3.437584189230D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.884 2.008 115.144 4.854 -0.081 69.229 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 0.000003355 -0.000024135 0.000002140 2 6 -0.000036237 -0.000016424 -0.000029599 3 6 0.000057345 -0.000005989 0.000018699 4 6 -0.000038875 -0.000003980 -0.000040957 5 6 -0.000011295 0.000020072 0.000008019 6 6 0.000007694 0.000020928 -0.000003288 7 1 0.000006755 0.000011682 -0.000005078 8 1 0.000004005 -0.000010526 0.000007865 9 1 0.000004908 -0.000017367 0.000010704 10 1 -0.000002035 -0.000014165 0.000003394 11 8 0.030442514 0.014312779 -0.018055111 12 16 0.023596754 -0.009339517 -0.028427651 13 8 -0.000014640 0.000023167 -0.000050455 14 6 -0.030473225 -0.014347435 0.018059592 15 1 -0.000000010 -0.000003246 -0.000011600 16 1 -0.000023699 0.000009594 -0.000020734 17 6 -0.023464132 0.009387082 0.028547232 18 1 -0.000030964 0.000002438 -0.000000701 19 1 -0.000028219 -0.000004959 -0.000012471 ------------------------------------------------------------------- Cartesian Forces: Max 0.030473225 RMS 0.010108200 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038454948 RMS 0.005783311 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02457 0.00615 0.00847 0.01037 0.01192 Eigenvalues --- 0.01528 0.01984 0.02261 0.02443 0.02764 Eigenvalues --- 0.02995 0.03193 0.03962 0.04558 0.05260 Eigenvalues --- 0.06726 0.07351 0.08859 0.09202 0.09757 Eigenvalues --- 0.10013 0.10938 0.10989 0.11180 0.11493 Eigenvalues --- 0.14155 0.15066 0.15458 0.16103 0.16617 Eigenvalues --- 0.22689 0.25644 0.26223 0.26360 0.26765 Eigenvalues --- 0.26820 0.27438 0.27924 0.28135 0.29763 Eigenvalues --- 0.30284 0.38501 0.43207 0.45738 0.49114 Eigenvalues --- 0.50392 0.57223 0.59163 0.66107 0.70570 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 D19 D22 R13 A25 1 0.74416 0.27217 0.24600 -0.23024 -0.20263 D29 R7 D27 D21 A21 1 -0.16981 -0.15520 -0.14999 -0.14695 -0.12452 RFO step: Lambda0=1.866292884D-02 Lambda=-6.91663590D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.05541104 RMS(Int)= 0.00390193 Iteration 2 RMS(Cart)= 0.00380271 RMS(Int)= 0.00170353 Iteration 3 RMS(Cart)= 0.00001236 RMS(Int)= 0.00170350 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00170350 Iteration 1 RMS(Cart)= 0.00002030 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59492 0.00003 0.00000 -0.02185 -0.02186 2.57305 R2 2.69207 0.00003 0.00000 0.02560 0.02555 2.71762 R3 2.05387 0.00001 0.00000 -0.00040 -0.00040 2.05346 R4 2.69797 -0.00006 0.00000 0.02933 0.02936 2.72733 R5 2.05978 -0.00001 0.00000 0.00038 0.00038 2.06016 R6 2.68929 -0.00023 0.00000 0.02003 0.02002 2.70931 R7 2.71664 -0.00013 0.00000 -0.06116 -0.06121 2.65543 R8 2.71669 -0.00002 0.00000 0.02847 0.02848 2.74517 R9 2.67158 -0.00006 0.00000 -0.04183 -0.04183 2.62975 R10 2.59116 0.00002 0.00000 -0.02098 -0.02101 2.57015 R11 2.05679 0.00001 0.00000 0.00042 0.00042 2.05721 R12 2.05980 0.00001 0.00000 0.00018 0.00018 2.05998 R13 2.89657 -0.00001 0.00000 -0.09526 -0.09526 2.80131 R14 3.25870 -0.03845 0.00000 0.19917 0.19907 3.45777 R15 2.70832 -0.00006 0.00000 -0.01225 -0.01225 2.69607 R16 4.53534 -0.03779 0.00000 0.00000 0.00000 4.53534 R17 2.06196 -0.00001 0.00000 -0.00943 -0.00943 2.05253 R18 2.06371 0.00003 0.00000 -0.00736 -0.00736 2.05635 R19 2.03494 0.00002 0.00000 0.00292 0.00292 2.03786 R20 2.03593 0.00001 0.00000 0.00203 0.00203 2.03795 A1 2.09053 0.00000 0.00000 0.00083 0.00078 2.09130 A2 2.11485 -0.00001 0.00000 0.01023 0.01025 2.12510 A3 2.07775 0.00001 0.00000 -0.01104 -0.01102 2.06674 A4 2.11141 -0.00007 0.00000 0.00687 0.00689 2.11829 A5 2.10303 0.00002 0.00000 0.00880 0.00877 2.11181 A6 2.06870 0.00004 0.00000 -0.01573 -0.01575 2.05295 A7 2.08583 0.00008 0.00000 -0.00869 -0.00878 2.07704 A8 2.09559 0.00041 0.00000 0.00303 0.00281 2.09840 A9 2.09752 -0.00050 0.00000 0.00197 0.00146 2.09899 A10 2.06171 0.00005 0.00000 -0.00700 -0.00695 2.05476 A11 2.11245 -0.00030 0.00000 0.00856 0.00832 2.12077 A12 2.10435 0.00024 0.00000 -0.00380 -0.00388 2.10047 A13 2.11171 -0.00006 0.00000 0.00550 0.00549 2.11720 A14 2.06187 0.00004 0.00000 -0.01307 -0.01306 2.04880 A15 2.10960 0.00002 0.00000 0.00756 0.00757 2.11717 A16 2.10455 0.00000 0.00000 0.00220 0.00214 2.10668 A17 2.07078 0.00001 0.00000 -0.01118 -0.01114 2.05963 A18 2.10784 -0.00001 0.00000 0.00897 0.00901 2.11685 A19 2.15545 -0.00096 0.00000 0.01871 0.01837 2.17382 A20 2.20201 0.00003 0.00000 0.06480 0.06480 2.26682 A21 1.85278 -0.00071 0.00000 -0.07031 -0.06866 1.78411 A22 2.07199 0.00008 0.00000 0.03943 0.03234 2.10433 A23 2.07916 0.00011 0.00000 0.05553 0.04605 2.12521 A24 1.69997 0.00055 0.00000 -0.03040 -0.02864 1.67134 A25 1.66235 -0.00003 0.00000 -0.11168 -0.10982 1.55253 A26 1.98495 -0.00005 0.00000 0.02424 0.01578 2.00073 A27 2.11860 0.00001 0.00000 0.02353 0.02254 2.14114 A28 2.09539 0.00003 0.00000 0.01582 0.01483 2.11022 A29 1.97224 -0.00003 0.00000 -0.00679 -0.00785 1.96439 D1 -0.03300 -0.00004 0.00000 -0.00618 -0.00619 -0.03920 D2 3.11924 0.00000 0.00000 0.00133 0.00139 3.12063 D3 3.11995 -0.00004 0.00000 -0.00758 -0.00764 3.11231 D4 -0.01099 0.00000 0.00000 -0.00008 -0.00005 -0.01104 D5 0.00592 -0.00003 0.00000 -0.00421 -0.00424 0.00168 D6 -3.12943 0.00002 0.00000 -0.00386 -0.00390 -3.13333 D7 3.13640 -0.00003 0.00000 -0.00270 -0.00271 3.13368 D8 0.00104 0.00002 0.00000 -0.00235 -0.00237 -0.00133 D9 0.03360 0.00010 0.00000 0.01757 0.01758 0.05118 D10 3.07651 -0.00002 0.00000 -0.02518 -0.02512 3.05138 D11 -3.11843 0.00006 0.00000 0.01036 0.01038 -3.10806 D12 -0.07553 -0.00005 0.00000 -0.03240 -0.03232 -0.10785 D13 -0.00731 -0.00009 0.00000 -0.01843 -0.01834 -0.02565 D14 3.03106 -0.00020 0.00000 -0.04330 -0.04332 2.98774 D15 -3.05010 -0.00002 0.00000 0.02432 0.02430 -3.02580 D16 -0.01173 -0.00014 0.00000 -0.00056 -0.00068 -0.01242 D17 -1.98255 -0.00044 0.00000 0.05107 0.05060 -1.93195 D18 -0.09484 -0.00020 0.00000 -0.01470 -0.01650 -0.11134 D19 2.45604 0.00002 0.00000 0.20976 0.21202 2.66806 D20 1.05969 -0.00052 0.00000 0.00742 0.00678 1.06647 D21 2.94739 -0.00029 0.00000 -0.05835 -0.06032 2.88708 D22 -0.78491 -0.00006 0.00000 0.16610 0.16820 -0.61671 D23 -0.01927 0.00002 0.00000 0.00870 0.00877 -0.01050 D24 3.12612 -0.00002 0.00000 0.01002 0.01005 3.13616 D25 -3.05814 0.00016 0.00000 0.03270 0.03270 -3.02544 D26 0.08725 0.00012 0.00000 0.03401 0.03397 0.12122 D27 0.67346 0.00004 0.00000 -0.13930 -0.13940 0.53406 D28 -2.95907 0.00007 0.00000 -0.06390 -0.06367 -3.02274 D29 -2.57387 -0.00009 0.00000 -0.16495 -0.16518 -2.73905 D30 0.07678 -0.00006 0.00000 -0.08955 -0.08945 -0.01267 D31 0.02044 0.00004 0.00000 0.00287 0.00284 0.02328 D32 -3.12753 -0.00001 0.00000 0.00245 0.00241 -3.12512 D33 -3.12506 0.00008 0.00000 0.00148 0.00148 -3.12358 D34 0.01017 0.00003 0.00000 0.00105 0.00104 0.01121 D35 1.58595 -0.00002 0.00000 0.07913 0.07913 1.66508 D36 -0.61427 -0.00004 0.00000 -0.03830 -0.04077 -0.65503 D37 -2.75796 -0.00011 0.00000 -0.04448 -0.04411 -2.80206 D38 1.52162 -0.00014 0.00000 -0.04362 -0.04160 1.48001 Item Value Threshold Converged? Maximum Force 0.037315 0.000450 NO RMS Force 0.004070 0.000300 NO Maximum Displacement 0.161406 0.001800 NO RMS Displacement 0.056498 0.001200 NO Predicted change in Energy= 6.599601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820940 0.486227 0.018275 2 6 0 -1.789927 1.379693 -0.323398 3 6 0 -2.906719 0.996094 -1.153203 4 6 0 -3.025066 -0.370123 -1.571487 5 6 0 -1.984624 -1.295988 -1.158524 6 6 0 -0.926338 -0.882217 -0.411129 7 1 0 0.036449 0.774682 0.620335 8 1 0 -1.739235 2.417042 0.008041 9 1 0 -2.082712 -2.333022 -1.474836 10 1 0 -0.137974 -1.574061 -0.114247 11 8 0 -5.340389 1.163954 -0.474703 12 16 0 -5.600129 -0.291755 -0.370163 13 8 0 -5.222265 -1.217621 0.647411 14 6 0 -3.948416 1.905726 -1.402204 15 1 0 -3.977451 2.865024 -0.893649 16 1 0 -4.550076 1.853867 -2.307431 17 6 0 -4.166538 -0.837168 -2.216062 18 1 0 -4.775225 -0.211064 -2.848850 19 1 0 -4.292039 -1.886873 -2.429125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361601 0.000000 3 C 2.445976 1.443242 0.000000 4 C 2.849359 2.478941 1.433707 0.000000 5 C 2.432140 2.809735 2.470613 1.452681 0.000000 6 C 1.438101 2.422750 2.828539 2.452209 1.360064 7 H 1.086645 2.142970 3.443355 3.935420 3.396579 8 H 2.138087 1.090191 2.174994 3.452037 3.899703 9 H 3.430687 3.898177 3.444626 2.179528 1.088629 10 H 2.174579 3.390775 3.918044 3.450842 2.139616 11 O 4.596494 3.560227 2.532052 2.986143 4.216643 12 S 4.857652 4.160957 3.086448 2.842581 3.834302 13 O 4.761362 4.412420 3.674846 3.235652 3.708080 14 C 3.716698 2.469738 1.405192 2.461854 3.763886 15 H 4.056333 2.704932 2.169501 3.439866 4.621206 16 H 4.602804 3.432149 2.183722 2.795246 4.221743 17 C 4.235170 3.760974 2.465292 1.391606 2.467722 18 H 4.933862 4.221423 2.797100 2.172560 3.438272 19 H 4.865172 4.622240 3.443630 2.154367 2.699581 6 7 8 9 10 6 C 0.000000 7 H 2.176279 0.000000 8 H 3.423684 2.495056 0.000000 9 H 2.138577 4.305625 4.987987 0.000000 10 H 1.090094 2.467109 4.302080 2.491833 0.000000 11 O 4.865666 5.501002 3.843381 4.882782 5.889972 12 S 4.711119 5.821459 4.731503 4.214178 5.616488 13 O 4.437115 5.623528 5.074551 3.950297 5.153366 14 C 4.229399 4.609671 2.670340 4.631751 5.318573 15 H 4.856329 4.772114 2.454250 5.563048 5.920686 16 H 4.920731 5.547311 3.685024 4.930633 6.002282 17 C 3.709274 5.320555 4.629073 2.670080 4.603256 18 H 4.605091 6.013247 4.928083 3.693270 5.553369 19 H 4.050875 5.926119 5.565993 2.447620 4.765791 11 12 13 14 15 11 O 0.000000 12 S 1.482391 0.000000 13 O 2.635336 1.426698 0.000000 14 C 1.829774 2.936356 3.947013 0.000000 15 H 2.219629 3.587809 4.537887 1.086151 0.000000 16 H 2.111744 3.075599 4.314738 1.088173 1.830060 17 C 2.900818 2.400000 3.075513 2.869393 3.935830 18 H 2.801189 2.613593 3.665630 2.693919 3.731162 19 H 3.771783 2.914589 3.283031 3.944167 5.003717 16 17 18 19 16 H 0.000000 17 C 2.719764 0.000000 18 H 2.146571 1.078391 0.000000 19 H 3.751603 1.078437 1.793871 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742681 0.327329 -0.764766 2 6 0 -1.796785 1.258846 -0.462253 3 6 0 -0.674535 0.941347 0.387863 4 6 0 -0.525208 -0.400662 0.869766 5 6 0 -1.541469 -1.369576 0.497340 6 6 0 -2.606291 -1.016698 -0.271689 7 1 0 -3.604258 0.566675 -1.382176 8 1 0 -1.870954 2.278115 -0.841865 9 1 0 -1.419863 -2.388091 0.861969 10 1 0 -3.376631 -1.740429 -0.538326 11 8 0 1.757176 1.136091 -0.290476 12 16 0 2.052142 -0.316217 -0.326230 13 8 0 1.700741 -1.297300 -1.300633 14 6 0 0.344042 1.886448 0.597268 15 1 0 0.352172 2.821450 0.044611 16 1 0 0.943056 1.891318 1.505716 17 6 0 0.624474 -0.809521 1.538821 18 1 0 1.215387 -0.140134 2.143528 19 1 0 0.774211 -1.844835 1.800986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6805476 0.8155728 0.7055827 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 342.4795918499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\TS_opt_poduct2_SECONDGO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999620 0.025801 -0.000281 -0.009676 Ang= 3.16 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) = -0.778752941358E-02 A.U. after 18 cycles NFock= 17 Conv=0.28D-08 -V/T= 0.9998 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 0.000566421 -0.001269864 0.000094048 2 6 -0.000474150 0.001236088 -0.000878387 3 6 0.001464883 0.001945117 0.001051991 4 6 0.001093639 -0.002719935 -0.000142530 5 6 -0.001251264 -0.000035942 -0.001506755 6 6 0.001181232 0.000685029 0.000802751 7 1 -0.000022483 0.000113376 0.000142599 8 1 0.000123068 -0.000005673 0.000063094 9 1 0.000122156 -0.000088735 0.000037653 10 1 -0.000119258 -0.000095398 0.000016798 11 8 0.012809207 0.011183450 -0.007798868 12 16 0.011458487 -0.009564329 -0.016378174 13 8 0.000055109 0.000076262 0.000330527 14 6 -0.016089388 -0.008374686 0.010994550 15 1 0.000997837 0.001377547 -0.001049465 16 1 0.001093988 0.001028656 -0.001382174 17 6 -0.013158296 0.004649811 0.015914152 18 1 0.000399694 0.000130454 -0.000771280 19 1 -0.000250880 -0.000271230 0.000459471 ------------------------------------------------------------------- Cartesian Forces: Max 0.016378174 RMS 0.005580122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020256043 RMS 0.002879476 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.03352 0.00644 0.00847 0.01057 0.01193 Eigenvalues --- 0.01647 0.01984 0.02271 0.02443 0.02764 Eigenvalues --- 0.02994 0.03198 0.03964 0.04564 0.05302 Eigenvalues --- 0.06727 0.07334 0.08852 0.09224 0.09771 Eigenvalues --- 0.10064 0.10938 0.10989 0.11181 0.11495 Eigenvalues --- 0.14135 0.15066 0.15456 0.16080 0.16608 Eigenvalues --- 0.22669 0.25641 0.26222 0.26359 0.26765 Eigenvalues --- 0.26819 0.27438 0.27923 0.28135 0.29748 Eigenvalues --- 0.30292 0.38463 0.43204 0.45719 0.49105 Eigenvalues --- 0.50389 0.57212 0.59161 0.66084 0.70531 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 D19 D22 R13 A25 1 0.76166 0.27749 0.25435 -0.20941 -0.20024 D29 R7 D27 D21 D18 1 -0.16284 -0.15426 -0.14527 -0.14103 -0.11789 RFO step: Lambda0=5.732879780D-03 Lambda=-9.68572988D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04616793 RMS(Int)= 0.00398312 Iteration 2 RMS(Cart)= 0.00523964 RMS(Int)= 0.00091927 Iteration 3 RMS(Cart)= 0.00002067 RMS(Int)= 0.00091922 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00091922 Iteration 1 RMS(Cart)= 0.00006906 RMS(Int)= 0.00000888 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57305 0.00125 0.00000 -0.01405 -0.01403 2.55902 R2 2.71762 -0.00009 0.00000 0.01849 0.01851 2.73613 R3 2.05346 0.00009 0.00000 0.00062 0.00062 2.05408 R4 2.72733 -0.00003 0.00000 0.02362 0.02362 2.75095 R5 2.06016 0.00002 0.00000 0.00022 0.00022 2.06038 R6 2.70931 0.00254 0.00000 0.03112 0.03094 2.74026 R7 2.65543 0.00148 0.00000 -0.05581 -0.05599 2.59944 R8 2.74517 -0.00058 0.00000 0.01838 0.01836 2.76353 R9 2.62975 0.00077 0.00000 -0.03467 -0.03464 2.59511 R10 2.57015 0.00132 0.00000 -0.01239 -0.01239 2.55776 R11 2.05721 0.00006 0.00000 0.00066 0.00066 2.05787 R12 2.05998 -0.00002 0.00000 -0.00007 -0.00007 2.05991 R13 2.80131 0.00487 0.00000 -0.05814 -0.05811 2.74321 R14 3.45777 -0.01604 0.00000 0.23132 0.23099 3.68876 R15 2.69607 0.00020 0.00000 -0.00801 -0.00801 2.68806 R16 4.53534 -0.02026 0.00000 0.00000 0.00000 4.53534 R17 2.05253 0.00070 0.00000 -0.00617 -0.00617 2.04636 R18 2.05635 0.00050 0.00000 -0.00481 -0.00481 2.05154 R19 2.03786 0.00030 0.00000 0.00411 0.00411 2.04198 R20 2.03795 0.00020 0.00000 0.00360 0.00360 2.04155 A1 2.09130 0.00031 0.00000 0.00349 0.00345 2.09476 A2 2.12510 -0.00028 0.00000 0.00425 0.00426 2.12937 A3 2.06674 -0.00003 0.00000 -0.00772 -0.00770 2.05903 A4 2.11829 -0.00025 0.00000 0.00479 0.00473 2.12303 A5 2.11181 -0.00002 0.00000 0.00543 0.00546 2.11727 A6 2.05295 0.00026 0.00000 -0.01025 -0.01022 2.04273 A7 2.07704 -0.00018 0.00000 -0.00989 -0.00986 2.06718 A8 2.09840 0.00049 0.00000 0.00602 0.00628 2.10468 A9 2.09899 -0.00031 0.00000 0.00055 -0.00006 2.09893 A10 2.05476 0.00014 0.00000 -0.00446 -0.00443 2.05033 A11 2.12077 -0.00044 0.00000 0.00266 0.00236 2.12313 A12 2.10047 0.00029 0.00000 0.00011 0.00026 2.10073 A13 2.11720 -0.00014 0.00000 0.00417 0.00408 2.12128 A14 2.04880 0.00021 0.00000 -0.00721 -0.00717 2.04163 A15 2.11717 -0.00008 0.00000 0.00305 0.00309 2.12026 A16 2.10668 0.00012 0.00000 0.00190 0.00184 2.10853 A17 2.05963 0.00006 0.00000 -0.00651 -0.00648 2.05315 A18 2.11685 -0.00018 0.00000 0.00461 0.00464 2.12149 A19 2.17382 -0.00166 0.00000 -0.01403 -0.01517 2.15865 A20 2.26682 -0.00067 0.00000 0.03064 0.03064 2.29746 A21 1.78411 -0.00017 0.00000 -0.05379 -0.05339 1.73072 A22 2.10433 -0.00013 0.00000 0.02823 0.02489 2.12923 A23 2.12521 -0.00031 0.00000 0.03261 0.02723 2.15243 A24 1.67134 0.00153 0.00000 -0.00478 -0.00318 1.66816 A25 1.55253 0.00070 0.00000 -0.09050 -0.08943 1.46310 A26 2.00073 -0.00026 0.00000 -0.00997 -0.01384 1.98689 A27 2.14114 -0.00031 0.00000 0.01442 0.01383 2.15498 A28 2.11022 0.00008 0.00000 0.01047 0.00988 2.12010 A29 1.96439 0.00013 0.00000 -0.00366 -0.00428 1.96011 D1 -0.03920 0.00010 0.00000 0.00664 0.00658 -0.03261 D2 3.12063 0.00000 0.00000 0.00830 0.00832 3.12894 D3 3.11231 0.00012 0.00000 0.00479 0.00471 3.11703 D4 -0.01104 0.00002 0.00000 0.00645 0.00644 -0.00460 D5 0.00168 -0.00003 0.00000 -0.00672 -0.00679 -0.00512 D6 -3.13333 0.00003 0.00000 -0.00652 -0.00654 -3.13987 D7 3.13368 -0.00006 0.00000 -0.00486 -0.00493 3.12875 D8 -0.00133 0.00001 0.00000 -0.00466 -0.00468 -0.00601 D9 0.05118 -0.00010 0.00000 0.00579 0.00591 0.05709 D10 3.05138 -0.00009 0.00000 -0.02081 -0.02081 3.03057 D11 -3.10806 -0.00001 0.00000 0.00433 0.00440 -3.10366 D12 -0.10785 0.00000 0.00000 -0.02226 -0.02232 -0.13017 D13 -0.02565 0.00001 0.00000 -0.01792 -0.01795 -0.04360 D14 2.98774 -0.00007 0.00000 -0.03285 -0.03301 2.95473 D15 -3.02580 -0.00006 0.00000 0.00823 0.00815 -3.01765 D16 -0.01242 -0.00014 0.00000 -0.00670 -0.00691 -0.01933 D17 -1.93195 -0.00077 0.00000 0.04831 0.04764 -1.88431 D18 -0.11134 0.00094 0.00000 0.01728 0.01645 -0.09489 D19 2.66806 -0.00142 0.00000 0.18334 0.18427 2.85232 D20 1.06647 -0.00075 0.00000 0.02053 0.01965 1.08612 D21 2.88708 0.00096 0.00000 -0.01049 -0.01154 2.87553 D22 -0.61671 -0.00140 0.00000 0.15556 0.15628 -0.46043 D23 -0.01050 0.00005 0.00000 0.01868 0.01871 0.00821 D24 3.13616 -0.00004 0.00000 0.01745 0.01742 -3.12960 D25 -3.02544 0.00019 0.00000 0.03322 0.03340 -2.99204 D26 0.12122 0.00010 0.00000 0.03199 0.03211 0.15333 D27 0.53406 0.00075 0.00000 -0.08955 -0.08954 0.44452 D28 -3.02274 0.00051 0.00000 -0.02787 -0.02769 -3.05043 D29 -2.73905 0.00066 0.00000 -0.10518 -0.10536 -2.84441 D30 -0.01267 0.00042 0.00000 -0.04350 -0.04351 -0.05618 D31 0.02328 -0.00005 0.00000 -0.00625 -0.00625 0.01703 D32 -3.12512 -0.00011 0.00000 -0.00650 -0.00655 -3.13167 D33 -3.12358 0.00005 0.00000 -0.00500 -0.00493 -3.12851 D34 0.01121 -0.00002 0.00000 -0.00525 -0.00523 0.00598 D35 1.66508 0.00027 0.00000 0.11102 0.11102 1.77611 D36 -0.65503 0.00000 0.00000 -0.07423 -0.07622 -0.73126 D37 -2.80206 -0.00032 0.00000 -0.08845 -0.08837 -2.89044 D38 1.48001 -0.00017 0.00000 -0.06901 -0.06731 1.41271 Item Value Threshold Converged? Maximum Force 0.015413 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.161488 0.001800 NO RMS Displacement 0.048736 0.001200 NO Predicted change in Energy= 2.775892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833665 0.492813 0.032626 2 6 0 -1.771614 1.396784 -0.337348 3 6 0 -2.887912 1.030675 -1.197016 4 6 0 -3.022856 -0.355471 -1.600906 5 6 0 -1.988781 -1.290582 -1.159476 6 6 0 -0.947963 -0.885855 -0.394704 7 1 0 0.014365 0.764810 0.655819 8 1 0 -1.712574 2.437572 -0.017911 9 1 0 -2.091968 -2.327123 -1.476984 10 1 0 -0.172202 -1.580861 -0.073169 11 8 0 -5.318470 1.111237 -0.394775 12 16 0 -5.567359 -0.318167 -0.348667 13 8 0 -5.242506 -1.303077 0.624889 14 6 0 -3.897407 1.929005 -1.454104 15 1 0 -3.944449 2.894450 -0.965893 16 1 0 -4.602357 1.816052 -2.271953 17 6 0 -4.155906 -0.817223 -2.224498 18 1 0 -4.817460 -0.187083 -2.801472 19 1 0 -4.288527 -1.865537 -2.449409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354176 0.000000 3 C 2.453823 1.455742 0.000000 4 C 2.860170 2.496514 1.450082 0.000000 5 C 2.436370 2.818687 2.489595 1.462397 0.000000 6 C 1.447895 2.427371 2.842568 2.457929 1.353507 7 H 1.086971 2.139041 3.453533 3.946207 3.395957 8 H 2.134741 1.090305 2.179693 3.467535 3.908784 9 H 3.437192 3.907541 3.462184 2.183877 1.088979 10 H 2.179186 3.390322 3.931696 3.458582 2.136418 11 O 4.547373 3.558795 2.560800 2.979233 4.176163 12 S 4.817773 4.165196 3.117452 2.836192 3.795948 13 O 4.797279 4.501360 3.782837 3.283134 3.710909 14 C 3.695880 2.459552 1.375562 2.450555 3.754384 15 H 4.054858 2.712800 2.154842 3.437232 4.623484 16 H 4.611408 3.454213 2.170629 2.767786 4.209461 17 C 4.224700 3.761384 2.465412 1.373275 2.460645 18 H 4.936091 4.225839 2.789332 2.165714 3.451853 19 H 4.863989 4.630161 3.452283 2.145269 2.698766 6 7 8 9 10 6 C 0.000000 7 H 2.180451 0.000000 8 H 3.431001 2.496871 0.000000 9 H 2.134790 4.306452 4.997514 0.000000 10 H 1.090057 2.463413 4.303906 2.492610 0.000000 11 O 4.805175 5.446365 3.860528 4.837748 5.816778 12 S 4.654375 5.773861 4.750038 4.169813 5.547794 13 O 4.433594 5.649054 5.183249 3.923319 5.125665 14 C 4.212480 4.594462 2.663603 4.623284 5.301254 15 H 4.857560 4.778862 2.467523 5.563966 5.920744 16 H 4.917211 5.566963 3.717235 4.909168 5.999995 17 C 3.693746 5.309446 4.629534 2.664285 4.591433 18 H 4.610187 6.017100 4.927204 3.709763 5.564591 19 H 4.042396 5.922504 5.573550 2.446129 4.761480 11 12 13 14 15 11 O 0.000000 12 S 1.451643 0.000000 13 O 2.621907 1.422459 0.000000 14 C 1.952010 3.010068 4.071592 0.000000 15 H 2.322490 3.651809 4.672769 1.082888 0.000000 16 H 2.129174 3.030701 4.304702 1.085629 1.817024 17 C 2.901448 2.400000 3.088003 2.863930 3.924961 18 H 2.780078 2.568225 3.628506 2.672027 3.691523 19 H 3.760782 2.905664 3.267682 3.942354 4.997668 16 17 18 19 16 H 0.000000 17 C 2.671275 0.000000 18 H 2.083077 1.080568 0.000000 19 H 3.699200 1.080340 1.794693 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724837 0.238816 -0.803199 2 6 0 -1.839912 1.217483 -0.498384 3 6 0 -0.716072 0.979473 0.395774 4 6 0 -0.513416 -0.361760 0.908378 5 6 0 -1.491863 -1.382118 0.534056 6 6 0 -2.543462 -1.094239 -0.267971 7 1 0 -3.578624 0.415859 -1.452205 8 1 0 -1.949666 2.225531 -0.899080 9 1 0 -1.338225 -2.383742 0.932827 10 1 0 -3.277944 -1.852474 -0.539704 11 8 0 1.716121 1.126183 -0.392013 12 16 0 2.040072 -0.287203 -0.323744 13 8 0 1.778643 -1.361006 -1.219283 14 6 0 0.241907 1.947510 0.589037 15 1 0 0.243998 2.873009 0.026814 16 1 0 0.942218 1.936398 1.418514 17 6 0 0.634917 -0.712533 1.574842 18 1 0 1.255775 -0.004994 2.105457 19 1 0 0.819643 -1.731546 1.882453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6493745 0.8200004 0.7067913 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 342.1435448165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\TS_opt_poduct2_SECONDGO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 0.019895 0.001816 -0.011996 Ang= 2.67 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) = -0.478956050415E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9999 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 0.000748188 -0.002210239 0.000013727 2 6 -0.000463260 0.001702004 -0.002071850 3 6 0.003979746 -0.001187175 0.002944787 4 6 0.003560788 -0.002765718 0.001782990 5 6 -0.001735633 0.000381940 -0.002358456 6 6 0.001530694 0.001339831 0.001271323 7 1 0.000001460 0.000063153 0.000180050 8 1 0.000000732 -0.000004385 0.000113609 9 1 0.000036568 -0.000095277 0.000059540 10 1 -0.000080602 -0.000037838 0.000010212 11 8 0.000347480 0.007174243 -0.000337861 12 16 0.002636175 -0.008476436 -0.005529148 13 8 0.000167389 -0.000526585 0.000728403 14 6 -0.006369458 0.001777825 0.002573524 15 1 0.001250136 0.001875935 -0.000819977 16 1 0.000815357 0.000973405 -0.001795412 17 6 -0.006622992 0.000134551 0.003777239 18 1 0.000553835 0.000260196 -0.001119959 19 1 -0.000356604 -0.000379429 0.000577259 ------------------------------------------------------------------- Cartesian Forces: Max 0.008476436 RMS 0.002513335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007757592 RMS 0.001478800 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.03030 0.00562 0.00844 0.01058 0.01193 Eigenvalues --- 0.01700 0.01980 0.02269 0.02443 0.02762 Eigenvalues --- 0.02990 0.03186 0.03953 0.04567 0.05286 Eigenvalues --- 0.06696 0.07284 0.08830 0.09211 0.09744 Eigenvalues --- 0.10113 0.10938 0.10989 0.11182 0.11497 Eigenvalues --- 0.14095 0.15066 0.15454 0.16041 0.16592 Eigenvalues --- 0.22641 0.25636 0.26235 0.26362 0.26767 Eigenvalues --- 0.26834 0.27444 0.27922 0.28135 0.29760 Eigenvalues --- 0.30565 0.38455 0.43240 0.45727 0.49113 Eigenvalues --- 0.50409 0.57201 0.59157 0.66034 0.70575 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 D19 D22 A25 R13 1 0.79168 0.27289 0.26352 -0.20558 -0.16686 D29 D27 R7 D21 D18 1 -0.14508 -0.13670 -0.13279 -0.12528 -0.11591 RFO step: Lambda0=4.149875882D-04 Lambda=-5.77477736D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01739209 RMS(Int)= 0.00023597 Iteration 2 RMS(Cart)= 0.00036927 RMS(Int)= 0.00005621 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00005621 Iteration 1 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00172 0.00000 0.00185 0.00185 2.56087 R2 2.73613 -0.00082 0.00000 -0.00102 -0.00103 2.73509 R3 2.05408 0.00012 0.00000 0.00095 0.00095 2.05503 R4 2.75095 -0.00043 0.00000 0.00152 0.00153 2.75249 R5 2.06038 0.00003 0.00000 0.00003 0.00003 2.06041 R6 2.74026 0.00327 0.00000 0.01400 0.01401 2.75427 R7 2.59944 0.00617 0.00000 -0.00264 -0.00264 2.59680 R8 2.76353 -0.00124 0.00000 -0.00348 -0.00348 2.76005 R9 2.59511 0.00347 0.00000 0.00061 0.00061 2.59573 R10 2.55776 0.00169 0.00000 0.00275 0.00274 2.56050 R11 2.05787 0.00007 0.00000 0.00051 0.00051 2.05838 R12 2.05991 -0.00003 0.00000 -0.00012 -0.00012 2.05979 R13 2.74321 0.00776 0.00000 0.00965 0.00965 2.75286 R14 3.68876 0.00027 0.00000 0.10710 0.10709 3.79586 R15 2.68806 0.00090 0.00000 0.00151 0.00151 2.68957 R16 4.53534 -0.00600 0.00000 0.00000 0.00000 4.53534 R17 2.04636 0.00125 0.00000 -0.00042 -0.00042 2.04594 R18 2.05154 0.00072 0.00000 -0.00078 -0.00078 2.05076 R19 2.04198 0.00041 0.00000 0.00180 0.00180 2.04377 R20 2.04155 0.00029 0.00000 0.00127 0.00127 2.04282 A1 2.09476 0.00034 0.00000 0.00250 0.00248 2.09724 A2 2.12937 -0.00024 0.00000 -0.00217 -0.00216 2.12721 A3 2.05903 -0.00010 0.00000 -0.00032 -0.00031 2.05872 A4 2.12303 -0.00014 0.00000 0.00000 -0.00001 2.12302 A5 2.11727 0.00001 0.00000 -0.00007 -0.00008 2.11719 A6 2.04273 0.00013 0.00000 0.00018 0.00018 2.04291 A7 2.06718 -0.00042 0.00000 -0.00325 -0.00329 2.06389 A8 2.10468 0.00001 0.00000 0.00033 0.00028 2.10496 A9 2.09893 0.00046 0.00000 0.00566 0.00559 2.10452 A10 2.05033 0.00016 0.00000 0.00068 0.00067 2.05100 A11 2.12313 -0.00016 0.00000 -0.00184 -0.00186 2.12127 A12 2.10073 0.00001 0.00000 0.00230 0.00229 2.10303 A13 2.12128 -0.00002 0.00000 0.00044 0.00043 2.12171 A14 2.04163 0.00010 0.00000 0.00109 0.00110 2.04273 A15 2.12026 -0.00007 0.00000 -0.00153 -0.00152 2.11874 A16 2.10853 0.00009 0.00000 0.00004 0.00001 2.10854 A17 2.05315 0.00002 0.00000 0.00089 0.00090 2.05405 A18 2.12149 -0.00011 0.00000 -0.00092 -0.00090 2.12058 A19 2.15865 -0.00170 0.00000 -0.02260 -0.02263 2.13601 A20 2.29746 -0.00031 0.00000 -0.00829 -0.00829 2.28917 A21 1.73072 -0.00025 0.00000 -0.01233 -0.01230 1.71842 A22 2.12923 -0.00006 0.00000 0.00692 0.00683 2.13606 A23 2.15243 -0.00026 0.00000 0.00403 0.00370 2.15614 A24 1.66816 0.00197 0.00000 0.01488 0.01491 1.68307 A25 1.46310 0.00044 0.00000 -0.03120 -0.03118 1.43193 A26 1.98689 -0.00007 0.00000 -0.00581 -0.00586 1.98103 A27 2.15498 -0.00048 0.00000 -0.00306 -0.00307 2.15191 A28 2.12010 0.00018 0.00000 0.00133 0.00132 2.12142 A29 1.96011 0.00017 0.00000 0.00412 0.00411 1.96422 D1 -0.03261 0.00021 0.00000 0.01355 0.01355 -0.01907 D2 3.12894 0.00003 0.00000 0.00700 0.00700 3.13594 D3 3.11703 0.00019 0.00000 0.01193 0.01193 3.12895 D4 -0.00460 0.00001 0.00000 0.00538 0.00538 0.00078 D5 -0.00512 -0.00003 0.00000 -0.00381 -0.00381 -0.00892 D6 -3.13987 -0.00003 0.00000 -0.00631 -0.00632 3.13699 D7 3.12875 -0.00001 0.00000 -0.00226 -0.00226 3.12649 D8 -0.00601 -0.00002 0.00000 -0.00476 -0.00477 -0.01078 D9 0.05709 -0.00027 0.00000 -0.01084 -0.01082 0.04627 D10 3.03057 0.00014 0.00000 0.00812 0.00808 3.03865 D11 -3.10366 -0.00010 0.00000 -0.00456 -0.00454 -3.10820 D12 -0.13017 0.00031 0.00000 0.01439 0.01436 -0.11581 D13 -0.04360 0.00010 0.00000 -0.00153 -0.00153 -0.04513 D14 2.95473 0.00022 0.00000 0.00770 0.00768 2.96241 D15 -3.01765 -0.00027 0.00000 -0.01990 -0.01990 -3.03755 D16 -0.01933 -0.00015 0.00000 -0.01067 -0.01069 -0.03002 D17 -1.88431 -0.00143 0.00000 -0.01036 -0.01040 -1.89470 D18 -0.09489 0.00078 0.00000 0.00153 0.00149 -0.09341 D19 2.85232 -0.00175 0.00000 0.03474 0.03474 2.88707 D20 1.08612 -0.00109 0.00000 0.00808 0.00807 1.09419 D21 2.87553 0.00112 0.00000 0.01996 0.01996 2.89549 D22 -0.46043 -0.00142 0.00000 0.05317 0.05321 -0.40722 D23 0.00821 0.00008 0.00000 0.01117 0.01117 0.01938 D24 -3.12960 -0.00002 0.00000 0.00990 0.00989 -3.11971 D25 -2.99204 -0.00002 0.00000 0.00242 0.00241 -2.98963 D26 0.15333 -0.00012 0.00000 0.00115 0.00114 0.15447 D27 0.44452 0.00095 0.00000 0.00098 0.00099 0.44551 D28 -3.05043 0.00054 0.00000 0.01034 0.01034 -3.04009 D29 -2.84441 0.00108 0.00000 0.01033 0.01032 -2.83409 D30 -0.05618 0.00067 0.00000 0.01968 0.01968 -0.03650 D31 0.01703 -0.00013 0.00000 -0.00881 -0.00882 0.00822 D32 -3.13167 -0.00013 0.00000 -0.00620 -0.00620 -3.13787 D33 -3.12851 -0.00002 0.00000 -0.00747 -0.00748 -3.13599 D34 0.00598 -0.00002 0.00000 -0.00486 -0.00486 0.00111 D35 1.77611 0.00020 0.00000 0.03730 0.03730 1.81341 D36 -0.73126 0.00040 0.00000 -0.02136 -0.02159 -0.75285 D37 -2.89044 0.00000 0.00000 -0.02962 -0.02968 -2.92011 D38 1.41271 0.00019 0.00000 -0.02079 -0.02051 1.39220 Item Value Threshold Converged? Maximum Force 0.007738 0.000450 NO RMS Force 0.001333 0.000300 NO Maximum Displacement 0.065472 0.001800 NO RMS Displacement 0.017526 0.001200 NO Predicted change in Energy=-8.149001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829473 0.493324 0.033131 2 6 0 -1.763029 1.401582 -0.341015 3 6 0 -2.885864 1.036197 -1.193823 4 6 0 -3.021333 -0.358019 -1.596442 5 6 0 -1.983649 -1.289599 -1.162172 6 6 0 -0.943225 -0.884766 -0.394359 7 1 0 0.016656 0.764390 0.660181 8 1 0 -1.698485 2.443232 -0.025414 9 1 0 -2.081402 -2.325322 -1.484954 10 1 0 -0.167559 -1.580194 -0.073716 11 8 0 -5.344813 1.103891 -0.366701 12 16 0 -5.586094 -0.332700 -0.356177 13 8 0 -5.277153 -1.327360 0.613810 14 6 0 -3.884244 1.941506 -1.462118 15 1 0 -3.924554 2.916366 -0.992875 16 1 0 -4.612662 1.812942 -2.256202 17 6 0 -4.154942 -0.818795 -2.220451 18 1 0 -4.812880 -0.185417 -2.799789 19 1 0 -4.294905 -1.868842 -2.435866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355155 0.000000 3 C 2.455376 1.456553 0.000000 4 C 2.860864 2.501124 1.457495 0.000000 5 C 2.437148 2.822309 2.494859 1.460555 0.000000 6 C 1.447350 2.429468 2.846592 2.457844 1.354957 7 H 1.087475 2.139086 3.454828 3.947344 3.397214 8 H 2.135591 1.090323 2.180550 3.473479 3.912488 9 H 3.437539 3.911492 3.468677 2.183158 1.089250 10 H 2.179226 3.392339 3.935648 3.457807 2.137139 11 O 4.573944 3.594226 2.595215 3.007990 4.202261 12 S 4.843483 4.198070 3.141141 2.849017 3.813515 13 O 4.840862 4.550592 3.817355 3.303568 3.742020 14 C 3.696570 2.459257 1.374165 2.459771 3.760621 15 H 4.062431 2.718765 2.157381 3.449883 4.635290 16 H 4.614647 3.457972 2.171132 2.771405 4.211220 17 C 4.225996 3.766113 2.470935 1.373599 2.460920 18 H 4.934943 4.226787 2.790136 2.165058 3.450443 19 H 4.866723 4.636213 3.459381 2.146906 2.701800 6 7 8 9 10 6 C 0.000000 7 H 2.180171 0.000000 8 H 3.432508 2.496049 0.000000 9 H 2.135426 4.306945 5.001598 0.000000 10 H 1.089995 2.463659 4.305116 2.491907 0.000000 11 O 4.830062 5.469470 3.899489 4.864139 5.839017 12 S 4.675731 5.798914 4.788392 4.186591 5.567454 13 O 4.471602 5.692274 5.237636 3.951400 5.161838 14 C 4.216339 4.594212 2.663342 4.632124 5.305071 15 H 4.867766 4.785053 2.472897 5.578050 5.931182 16 H 4.920250 5.570938 3.723723 4.911958 6.002963 17 C 3.695144 5.311003 4.636075 2.666486 4.592105 18 H 4.609708 6.016473 4.930153 3.710654 5.563801 19 H 4.045974 5.925283 5.580829 2.451979 4.764247 11 12 13 14 15 11 O 0.000000 12 S 1.456750 0.000000 13 O 2.622396 1.423260 0.000000 14 C 2.008681 3.048181 4.115235 0.000000 15 H 2.386272 3.704392 4.734994 1.082666 0.000000 16 H 2.146861 3.026788 4.305812 1.085215 1.813017 17 C 2.923851 2.400000 3.090474 2.875344 3.938457 18 H 2.804494 2.567254 3.629359 2.678718 3.697989 19 H 3.771060 2.889984 3.249390 3.954184 5.011746 16 17 18 19 16 H 0.000000 17 C 2.671484 0.000000 18 H 2.080629 1.081519 0.000000 19 H 3.699836 1.081014 1.798515 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735178 0.218466 -0.810366 2 6 0 -1.864225 1.209206 -0.500012 3 6 0 -0.733788 0.981796 0.389901 4 6 0 -0.519558 -0.365601 0.902655 5 6 0 -1.492137 -1.390690 0.533195 6 6 0 -2.543966 -1.112285 -0.274305 7 1 0 -3.587002 0.386799 -1.465089 8 1 0 -1.987469 2.216987 -0.897494 9 1 0 -1.336214 -2.389959 0.937689 10 1 0 -3.271081 -1.877305 -0.546588 11 8 0 1.728284 1.136564 -0.415947 12 16 0 2.056729 -0.278765 -0.310648 13 8 0 1.823122 -1.363443 -1.202035 14 6 0 0.203586 1.965333 0.595604 15 1 0 0.191299 2.901127 0.051265 16 1 0 0.926814 1.944575 1.404431 17 6 0 0.630780 -0.705154 1.572132 18 1 0 1.240400 0.011076 2.106042 19 1 0 0.831268 -1.724462 1.871143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6433216 0.8110868 0.6978525 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 341.2888587033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\TS_opt_poduct2_SECONDGO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001754 0.002018 -0.003755 Ang= 0.53 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) = -0.487734774555E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9999 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 -0.000337169 0.000260926 -0.000103800 2 6 0.000809436 0.000027130 -0.000635018 3 6 0.000052888 -0.000010197 0.000267744 4 6 -0.000543181 -0.000243137 0.000378227 5 6 0.000473572 0.000156855 -0.000064454 6 6 -0.000350350 -0.000125002 -0.000332770 7 1 -0.000001153 0.000040620 -0.000032013 8 1 -0.000018882 -0.000044847 0.000084889 9 1 -0.000044428 -0.000020364 0.000141438 10 1 -0.000008936 -0.000009489 -0.000047750 11 8 -0.001287741 -0.001914569 -0.000286002 12 16 0.002936704 0.000024877 -0.003115345 13 8 0.000142399 -0.000031487 0.000121989 14 6 -0.001444596 -0.000781609 0.001896360 15 1 0.001157073 0.000930421 -0.000341798 16 1 0.000765313 0.000584335 -0.001188424 17 6 -0.002647237 0.001172915 0.003489704 18 1 0.000424664 -0.000027232 -0.000491376 19 1 -0.000078376 0.000009855 0.000258400 ------------------------------------------------------------------- Cartesian Forces: Max 0.003489704 RMS 0.001010009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004346152 RMS 0.000596249 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.03315 0.00801 0.00951 0.01127 0.01197 Eigenvalues --- 0.01601 0.01990 0.02277 0.02443 0.02766 Eigenvalues --- 0.02979 0.03174 0.03878 0.04549 0.05354 Eigenvalues --- 0.06682 0.07375 0.08862 0.09154 0.09833 Eigenvalues --- 0.10049 0.10938 0.10989 0.11181 0.11493 Eigenvalues --- 0.14140 0.15065 0.15455 0.16042 0.16602 Eigenvalues --- 0.22639 0.25634 0.26247 0.26366 0.26769 Eigenvalues --- 0.26859 0.27442 0.27923 0.28135 0.29728 Eigenvalues --- 0.30679 0.38451 0.43230 0.45717 0.49110 Eigenvalues --- 0.50403 0.57203 0.59157 0.66025 0.70602 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 D22 D19 R13 A25 1 0.83436 0.21811 0.20537 -0.19991 -0.19149 R7 D27 D18 D29 A21 1 -0.13751 -0.11083 -0.10377 -0.10154 -0.10036 RFO step: Lambda0=7.419867296D-06 Lambda=-1.56960581D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00963046 RMS(Int)= 0.00006516 Iteration 2 RMS(Cart)= 0.00007431 RMS(Int)= 0.00001706 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001706 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56087 -0.00044 0.00000 -0.00096 -0.00096 2.55991 R2 2.73509 0.00010 0.00000 0.00030 0.00030 2.73539 R3 2.05503 -0.00001 0.00000 -0.00004 -0.00004 2.05499 R4 2.75249 -0.00004 0.00000 0.00000 0.00001 2.75249 R5 2.06041 -0.00002 0.00000 -0.00004 -0.00004 2.06037 R6 2.75427 -0.00011 0.00000 -0.00185 -0.00185 2.75242 R7 2.59680 -0.00006 0.00000 0.00095 0.00094 2.59774 R8 2.76005 -0.00007 0.00000 0.00046 0.00046 2.76051 R9 2.59573 -0.00028 0.00000 -0.00013 -0.00013 2.59559 R10 2.56050 -0.00046 0.00000 -0.00108 -0.00108 2.55941 R11 2.05838 -0.00002 0.00000 -0.00002 -0.00002 2.05837 R12 2.05979 -0.00001 0.00000 0.00003 0.00003 2.05982 R13 2.75286 -0.00094 0.00000 -0.00564 -0.00564 2.74722 R14 3.79586 0.00107 0.00000 -0.00506 -0.00506 3.79079 R15 2.68957 0.00014 0.00000 0.00011 0.00011 2.68968 R16 4.53534 -0.00435 0.00000 0.00000 0.00000 4.53534 R17 2.04594 0.00065 0.00000 0.00133 0.00133 2.04727 R18 2.05076 0.00029 0.00000 0.00098 0.00098 2.05174 R19 2.04377 -0.00001 0.00000 -0.00047 -0.00047 2.04330 R20 2.04282 -0.00005 0.00000 -0.00018 -0.00018 2.04264 A1 2.09724 0.00006 0.00000 -0.00011 -0.00012 2.09713 A2 2.12721 -0.00007 0.00000 0.00006 0.00007 2.12727 A3 2.05872 0.00001 0.00000 0.00005 0.00005 2.05877 A4 2.12302 -0.00014 0.00000 -0.00014 -0.00013 2.12288 A5 2.11719 0.00003 0.00000 -0.00006 -0.00006 2.11713 A6 2.04291 0.00011 0.00000 0.00022 0.00022 2.04312 A7 2.06389 0.00010 0.00000 0.00059 0.00057 2.06446 A8 2.10496 0.00045 0.00000 -0.00036 -0.00039 2.10458 A9 2.10452 -0.00053 0.00000 0.00159 0.00155 2.10607 A10 2.05100 -0.00005 0.00000 -0.00016 -0.00016 2.05084 A11 2.12127 -0.00016 0.00000 0.00144 0.00142 2.12268 A12 2.10303 0.00023 0.00000 -0.00030 -0.00031 2.10272 A13 2.12171 -0.00006 0.00000 0.00002 0.00002 2.12173 A14 2.04273 0.00006 0.00000 -0.00008 -0.00008 2.04266 A15 2.11874 -0.00001 0.00000 0.00006 0.00006 2.11879 A16 2.10854 0.00009 0.00000 0.00004 0.00003 2.10858 A17 2.05405 -0.00001 0.00000 -0.00009 -0.00009 2.05397 A18 2.12058 -0.00008 0.00000 0.00006 0.00006 2.12064 A19 2.13601 -0.00009 0.00000 0.00401 0.00398 2.14000 A20 2.28917 -0.00029 0.00000 0.00091 0.00091 2.29008 A21 1.71842 -0.00063 0.00000 0.00442 0.00441 1.72283 A22 2.13606 -0.00016 0.00000 -0.00206 -0.00215 2.13391 A23 2.15614 -0.00029 0.00000 -0.00147 -0.00153 2.15460 A24 1.68307 0.00140 0.00000 0.01176 0.01178 1.69485 A25 1.43193 0.00066 0.00000 0.00415 0.00415 1.43608 A26 1.98103 0.00025 0.00000 0.00047 0.00039 1.98142 A27 2.15191 -0.00019 0.00000 -0.00126 -0.00127 2.15064 A28 2.12142 0.00001 0.00000 -0.00069 -0.00069 2.12073 A29 1.96422 0.00009 0.00000 0.00069 0.00069 1.96491 D1 -0.01907 0.00000 0.00000 0.00138 0.00138 -0.01769 D2 3.13594 -0.00007 0.00000 -0.00063 -0.00063 3.13531 D3 3.12895 0.00001 0.00000 0.00110 0.00110 3.13005 D4 0.00078 -0.00006 0.00000 -0.00092 -0.00092 -0.00014 D5 -0.00892 0.00004 0.00000 0.00053 0.00053 -0.00839 D6 3.13699 0.00001 0.00000 -0.00073 -0.00073 3.13626 D7 3.12649 0.00002 0.00000 0.00081 0.00080 3.12730 D8 -0.01078 -0.00001 0.00000 -0.00046 -0.00046 -0.01124 D9 0.04627 -0.00009 0.00000 -0.00485 -0.00485 0.04142 D10 3.03865 -0.00002 0.00000 0.00905 0.00904 3.04769 D11 -3.10820 -0.00002 0.00000 -0.00292 -0.00292 -3.11111 D12 -0.11581 0.00005 0.00000 0.01098 0.01097 -0.10484 D13 -0.04513 0.00015 0.00000 0.00628 0.00628 -0.03885 D14 2.96241 0.00030 0.00000 0.01448 0.01448 2.97689 D15 -3.03755 -0.00002 0.00000 -0.00744 -0.00745 -3.04500 D16 -0.03002 0.00014 0.00000 0.00076 0.00075 -0.02926 D17 -1.89470 -0.00072 0.00000 -0.02217 -0.02218 -1.91689 D18 -0.09341 0.00050 0.00000 -0.00539 -0.00541 -0.09881 D19 2.88707 -0.00108 0.00000 -0.02990 -0.02989 2.85717 D20 1.09419 -0.00059 0.00000 -0.00804 -0.00805 1.08615 D21 2.89549 0.00064 0.00000 0.00874 0.00873 2.90422 D22 -0.40722 -0.00094 0.00000 -0.01577 -0.01576 -0.42298 D23 0.01938 -0.00012 0.00000 -0.00466 -0.00466 0.01473 D24 -3.11971 -0.00008 0.00000 -0.00341 -0.00341 -3.12312 D25 -2.98963 -0.00024 0.00000 -0.01290 -0.01290 -3.00252 D26 0.15447 -0.00020 0.00000 -0.01165 -0.01165 0.14282 D27 0.44551 0.00048 0.00000 0.01265 0.01265 0.45816 D28 -3.04009 0.00015 0.00000 0.00817 0.00816 -3.03193 D29 -2.83409 0.00062 0.00000 0.02111 0.02111 -2.81298 D30 -0.03650 0.00029 0.00000 0.01662 0.01662 -0.01988 D31 0.00822 0.00002 0.00000 0.00121 0.00121 0.00943 D32 -3.13787 0.00005 0.00000 0.00252 0.00252 -3.13535 D33 -3.13599 -0.00002 0.00000 -0.00009 -0.00009 -3.13608 D34 0.00111 0.00001 0.00000 0.00122 0.00122 0.00233 D35 1.81341 -0.00016 0.00000 -0.01317 -0.01317 1.80024 D36 -0.75285 0.00054 0.00000 0.01603 0.01605 -0.73679 D37 -2.92011 0.00049 0.00000 0.01412 0.01411 -2.90601 D38 1.39220 0.00035 0.00000 0.01460 0.01459 1.40678 Item Value Threshold Converged? Maximum Force 0.001209 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.029783 0.001800 NO RMS Displacement 0.009635 0.001200 NO Predicted change in Energy=-7.511903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823956 0.494717 0.028261 2 6 0 -1.761452 1.400937 -0.339068 3 6 0 -2.890653 1.032893 -1.182279 4 6 0 -3.024490 -0.359728 -1.587417 5 6 0 -1.983059 -1.290099 -1.158744 6 6 0 -0.938529 -0.883740 -0.398359 7 1 0 0.026366 0.767340 0.648894 8 1 0 -1.696716 2.442580 -0.023552 9 1 0 -2.081406 -2.325972 -1.480833 10 1 0 -0.158965 -1.577641 -0.083867 11 8 0 -5.360574 1.101203 -0.379892 12 16 0 -5.598225 -0.332907 -0.363079 13 8 0 -5.291814 -1.322848 0.612607 14 6 0 -3.887311 1.940465 -1.451889 15 1 0 -3.921608 2.917461 -0.984996 16 1 0 -4.604159 1.820129 -2.258401 17 6 0 -4.154599 -0.821090 -2.217161 18 1 0 -4.803393 -0.189237 -2.807897 19 1 0 -4.295068 -1.872046 -2.427279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354646 0.000000 3 C 2.454848 1.456556 0.000000 4 C 2.860567 2.500716 1.456517 0.000000 5 C 2.436815 2.821817 2.494107 1.460797 0.000000 6 C 1.447507 2.429088 2.845839 2.457576 1.354384 7 H 1.087454 2.138646 3.454376 3.947036 3.396822 8 H 2.135080 1.090303 2.180677 3.472979 3.911974 9 H 3.437271 3.910991 3.467851 2.183319 1.089241 10 H 2.179324 3.391905 3.934910 3.457631 2.136671 11 O 4.595141 3.611812 2.597884 3.008276 4.211003 12 S 4.861251 4.210418 3.141249 2.850234 3.823444 13 O 4.858679 4.559402 3.812703 3.302796 3.753214 14 C 3.696644 2.459418 1.374665 2.460430 3.761469 15 H 4.061013 2.717231 2.157171 3.450754 4.635917 16 H 4.612535 3.455509 2.171148 2.774410 4.213422 17 C 4.226872 3.767199 2.470990 1.373528 2.460853 18 H 4.934319 4.228141 2.791919 2.164055 3.447591 19 H 4.866196 4.635973 3.458479 2.146356 2.700598 6 7 8 9 10 6 C 0.000000 7 H 2.180327 0.000000 8 H 3.432162 2.495521 0.000000 9 H 2.134936 4.306625 5.001074 0.000000 10 H 1.090011 2.463782 4.304706 2.491444 0.000000 11 O 4.847146 5.494451 3.917923 4.869347 5.858377 12 S 4.692273 5.819851 4.800039 4.194007 5.586849 13 O 4.490652 5.714302 5.244795 3.961750 5.186149 14 C 4.216797 4.594168 2.662888 4.632992 5.305574 15 H 4.867447 4.783212 2.469824 5.579049 5.930891 16 H 4.920112 5.567988 3.719572 4.915186 6.002765 17 C 3.695276 5.312047 4.637310 2.665516 4.592211 18 H 4.607101 6.015897 4.932593 3.706204 5.560460 19 H 4.044702 5.924862 5.580800 2.449920 4.762941 11 12 13 14 15 11 O 0.000000 12 S 1.453765 0.000000 13 O 2.620269 1.423318 0.000000 14 C 2.006002 3.046467 4.109013 0.000000 15 H 2.394904 3.709814 4.733923 1.083368 0.000000 16 H 2.148910 3.035783 4.312061 1.085732 1.814269 17 C 2.919785 2.400000 3.090729 2.878067 3.943258 18 H 2.805511 2.574788 3.636410 2.685814 3.708381 19 H 3.763948 2.885843 3.245925 3.956373 5.015878 16 17 18 19 16 H 0.000000 17 C 2.679523 0.000000 18 H 2.092652 1.081269 0.000000 19 H 3.708937 1.080921 1.798641 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745725 0.224106 -0.803468 2 6 0 -1.869947 1.210995 -0.496663 3 6 0 -0.732312 0.976783 0.382249 4 6 0 -0.520070 -0.370943 0.892179 5 6 0 -1.497272 -1.392818 0.525062 6 6 0 -2.553864 -1.109104 -0.273360 7 1 0 -3.602323 0.397038 -1.450685 8 1 0 -1.993223 2.220299 -0.890199 9 1 0 -1.340890 -2.393827 0.925028 10 1 0 -3.285591 -1.871036 -0.541983 11 8 0 1.739807 1.136591 -0.400114 12 16 0 2.064007 -0.277491 -0.306840 13 8 0 1.831574 -1.354296 -1.208118 14 6 0 0.203782 1.961370 0.592061 15 1 0 0.185353 2.901130 0.053361 16 1 0 0.915379 1.945669 1.411937 17 6 0 0.627069 -0.713883 1.565263 18 1 0 1.228214 -0.001156 2.112793 19 1 0 0.827953 -1.735659 1.855105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6509259 0.8073264 0.6944728 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 341.1824728181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\TS_opt_poduct2_SECONDGO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001973 0.000410 0.000121 Ang= -0.23 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) = -0.497899716561E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9999 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 0.000121772 -0.000252674 0.000031699 2 6 -0.000102935 0.000232516 -0.000194282 3 6 0.000500544 0.000473561 -0.000238672 4 6 0.000076096 -0.000433406 0.000231208 5 6 -0.000303623 -0.000028369 -0.000137894 6 6 0.000230065 0.000147328 0.000082787 7 1 0.000056644 0.000030377 -0.000063678 8 1 -0.000012643 -0.000008894 0.000038544 9 1 -0.000062438 -0.000037923 0.000118845 10 1 -0.000002481 -0.000003175 -0.000010937 11 8 -0.000460220 0.000997468 -0.000390571 12 16 0.002829119 -0.002466849 -0.003426663 13 8 0.000089706 -0.000065654 0.000054250 14 6 -0.001085827 -0.000349232 0.000996590 15 1 0.000713102 0.000394129 -0.000137625 16 1 0.000437834 0.000326960 -0.000465636 17 6 -0.003059001 0.001041909 0.003604993 18 1 0.000065144 0.000035163 -0.000131274 19 1 -0.000030857 -0.000033236 0.000038315 ------------------------------------------------------------------- Cartesian Forces: Max 0.003604993 RMS 0.000985398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004756805 RMS 0.000575868 Search for a saddle point. Step number 5 out of a maximum of 97 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 --- -0.03166 0.00639 0.00835 0.01050 0.01194 Eigenvalues --- 0.01967 0.02119 0.02274 0.02472 0.02774 Eigenvalues --- 0.02939 0.03129 0.03537 0.04483 0.05184 Eigenvalues --- 0.06660 0.07436 0.08662 0.08871 0.09531 Eigenvalues --- 0.09969 0.10938 0.10989 0.11180 0.11486 Eigenvalues --- 0.14153 0.15066 0.15455 0.16051 0.16607 Eigenvalues --- 0.22650 0.25631 0.26254 0.26369 0.26769 Eigenvalues --- 0.26868 0.27437 0.27921 0.28135 0.29645 Eigenvalues --- 0.30839 0.38502 0.43209 0.45681 0.49103 Eigenvalues --- 0.50388 0.57213 0.59158 0.66071 0.70599 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 D22 D19 A25 R13 1 0.83183 0.22180 0.22172 -0.19187 -0.18719 R7 D27 D29 A21 D18 1 -0.13583 -0.12084 -0.11825 -0.10076 -0.09695 RFO step: Lambda0=8.706472511D-07 Lambda=-1.07744144D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01302009 RMS(Int)= 0.00015356 Iteration 2 RMS(Cart)= 0.00020875 RMS(Int)= 0.00003599 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003599 Iteration 1 RMS(Cart)= 0.00001066 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55991 0.00026 0.00000 0.00069 0.00070 2.56061 R2 2.73539 -0.00001 0.00000 -0.00056 -0.00055 2.73484 R3 2.05499 0.00002 0.00000 0.00005 0.00005 2.05504 R4 2.75249 -0.00006 0.00000 0.00001 0.00001 2.75250 R5 2.06037 0.00000 0.00000 -0.00001 -0.00001 2.06036 R6 2.75242 0.00026 0.00000 0.00129 0.00127 2.75368 R7 2.59774 0.00006 0.00000 -0.00062 -0.00064 2.59710 R8 2.76051 -0.00013 0.00000 -0.00043 -0.00044 2.76007 R9 2.59559 0.00018 0.00000 -0.00051 -0.00051 2.59508 R10 2.55941 0.00026 0.00000 0.00068 0.00068 2.56010 R11 2.05837 0.00001 0.00000 0.00001 0.00001 2.05837 R12 2.05982 0.00000 0.00000 -0.00005 -0.00005 2.05978 R13 2.74722 0.00154 0.00000 0.00497 0.00497 2.75219 R14 3.79079 0.00049 0.00000 0.01237 0.01232 3.80311 R15 2.68968 0.00010 0.00000 0.00036 0.00036 2.69004 R16 4.53534 -0.00476 0.00000 0.00000 0.00000 4.53534 R17 2.04727 0.00027 0.00000 0.00049 0.00049 2.04776 R18 2.05174 0.00002 0.00000 -0.00068 -0.00068 2.05106 R19 2.04330 0.00005 0.00000 0.00015 0.00015 2.04346 R20 2.04264 0.00003 0.00000 -0.00002 -0.00002 2.04262 A1 2.09713 0.00003 0.00000 0.00009 0.00008 2.09721 A2 2.12727 -0.00002 0.00000 -0.00030 -0.00030 2.12697 A3 2.05877 -0.00001 0.00000 0.00021 0.00021 2.05898 A4 2.12288 -0.00011 0.00000 0.00030 0.00029 2.12317 A5 2.11713 0.00004 0.00000 -0.00057 -0.00056 2.11656 A6 2.04312 0.00006 0.00000 0.00026 0.00027 2.04340 A7 2.06446 0.00007 0.00000 -0.00058 -0.00060 2.06387 A8 2.10458 0.00036 0.00000 -0.00163 -0.00159 2.10299 A9 2.10607 -0.00045 0.00000 0.00361 0.00352 2.10959 A10 2.05084 0.00002 0.00000 0.00035 0.00034 2.05118 A11 2.12268 -0.00021 0.00000 0.00100 0.00096 2.12365 A12 2.10272 0.00018 0.00000 -0.00061 -0.00058 2.10214 A13 2.12173 -0.00005 0.00000 0.00013 0.00010 2.12183 A14 2.04266 0.00004 0.00000 0.00030 0.00032 2.04297 A15 2.11879 0.00001 0.00000 -0.00043 -0.00042 2.11837 A16 2.10858 0.00003 0.00000 -0.00012 -0.00013 2.10844 A17 2.05397 -0.00001 0.00000 0.00029 0.00029 2.05426 A18 2.12064 -0.00002 0.00000 -0.00017 -0.00017 2.12047 A19 2.14000 -0.00028 0.00000 0.00140 0.00122 2.14122 A20 2.29008 -0.00006 0.00000 -0.00229 -0.00229 2.28780 A21 1.72283 -0.00052 0.00000 0.00676 0.00663 1.72946 A22 2.13391 -0.00015 0.00000 -0.00518 -0.00522 2.12869 A23 2.15460 -0.00012 0.00000 0.00160 0.00159 2.15619 A24 1.69485 0.00090 0.00000 0.01095 0.01108 1.70593 A25 1.43608 0.00031 0.00000 -0.00621 -0.00620 1.42988 A26 1.98142 0.00017 0.00000 0.00160 0.00159 1.98301 A27 2.15064 -0.00007 0.00000 -0.00050 -0.00050 2.15014 A28 2.12073 0.00003 0.00000 0.00062 0.00062 2.12135 A29 1.96491 0.00002 0.00000 0.00099 0.00099 1.96589 D1 -0.01769 -0.00010 0.00000 -0.00693 -0.00694 -0.02463 D2 3.13531 -0.00008 0.00000 -0.00647 -0.00648 3.12883 D3 3.13005 -0.00007 0.00000 -0.00636 -0.00637 3.12368 D4 -0.00014 -0.00005 0.00000 -0.00590 -0.00590 -0.00604 D5 -0.00839 0.00003 0.00000 0.00332 0.00332 -0.00507 D6 3.13626 0.00005 0.00000 0.00421 0.00421 3.14047 D7 3.12730 0.00001 0.00000 0.00277 0.00276 3.13006 D8 -0.01124 0.00003 0.00000 0.00365 0.00365 -0.00758 D9 0.04142 0.00005 0.00000 -0.00049 -0.00047 0.04095 D10 3.04769 -0.00007 0.00000 0.01147 0.01145 3.05914 D11 -3.11111 0.00003 0.00000 -0.00094 -0.00092 -3.11204 D12 -0.10484 -0.00009 0.00000 0.01102 0.01099 -0.09385 D13 -0.03885 0.00005 0.00000 0.01098 0.01096 -0.02789 D14 2.97689 0.00005 0.00000 0.01763 0.01760 2.99448 D15 -3.04500 0.00011 0.00000 -0.00057 -0.00059 -3.04559 D16 -0.02926 0.00011 0.00000 0.00608 0.00604 -0.02322 D17 -1.91689 -0.00042 0.00000 -0.02916 -0.02923 -1.94612 D18 -0.09881 0.00028 0.00000 -0.01274 -0.01280 -0.11161 D19 2.85717 -0.00044 0.00000 -0.02628 -0.02627 2.83090 D20 1.08615 -0.00050 0.00000 -0.01725 -0.01733 1.06881 D21 2.90422 0.00020 0.00000 -0.00083 -0.00090 2.90332 D22 -0.42298 -0.00053 0.00000 -0.01437 -0.01437 -0.43735 D23 0.01473 -0.00012 0.00000 -0.01482 -0.01482 -0.00010 D24 -3.12312 -0.00010 0.00000 -0.01427 -0.01428 -3.13739 D25 -3.00252 -0.00009 0.00000 -0.02152 -0.02149 -3.02401 D26 0.14282 -0.00007 0.00000 -0.02097 -0.02095 0.12188 D27 0.45816 0.00013 0.00000 -0.00668 -0.00667 0.45149 D28 -3.03193 0.00005 0.00000 -0.00249 -0.00248 -3.03440 D29 -2.81298 0.00011 0.00000 0.00024 0.00022 -2.81275 D30 -0.01988 0.00004 0.00000 0.00443 0.00442 -0.01546 D31 0.00943 0.00008 0.00000 0.00785 0.00786 0.01729 D32 -3.13535 0.00006 0.00000 0.00693 0.00693 -3.12841 D33 -3.13608 0.00006 0.00000 0.00728 0.00729 -3.12879 D34 0.00233 0.00003 0.00000 0.00636 0.00637 0.00870 D35 1.80024 -0.00013 0.00000 -0.03613 -0.03613 1.76411 D36 -0.73679 0.00033 0.00000 0.03960 0.03963 -0.69717 D37 -2.90601 0.00037 0.00000 0.04032 0.04025 -2.86576 D38 1.40678 0.00026 0.00000 0.04021 0.04021 1.44699 Item Value Threshold Converged? Maximum Force 0.001519 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.053713 0.001800 NO RMS Displacement 0.013010 0.001200 NO Predicted change in Energy=-5.433076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817554 0.496181 0.020869 2 6 0 -1.760437 1.400791 -0.337907 3 6 0 -2.895273 1.031537 -1.172991 4 6 0 -3.027986 -0.361418 -1.579751 5 6 0 -1.988071 -1.292278 -1.149259 6 6 0 -0.936220 -0.883482 -0.399704 7 1 0 0.039782 0.771615 0.630560 8 1 0 -1.695218 2.442066 -0.021303 9 1 0 -2.092752 -2.330709 -1.460959 10 1 0 -0.154535 -1.576816 -0.089335 11 8 0 -5.388998 1.094541 -0.404647 12 16 0 -5.606745 -0.345093 -0.371024 13 8 0 -5.283563 -1.317209 0.617368 14 6 0 -3.888098 1.942664 -1.443021 15 1 0 -3.916202 2.917408 -0.970445 16 1 0 -4.595728 1.834373 -2.258844 17 6 0 -4.152415 -0.821780 -2.219724 18 1 0 -4.798133 -0.187740 -2.811636 19 1 0 -4.291468 -1.872234 -2.433197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.455366 1.456560 0.000000 4 C 2.860677 2.500848 1.457186 0.000000 5 C 2.436780 2.821831 2.494734 1.460564 0.000000 6 C 1.447216 2.429209 2.846605 2.457752 1.354746 7 H 1.087480 2.138826 3.454693 3.947206 3.396998 8 H 2.135073 1.090296 2.180850 3.473407 3.911952 9 H 3.437041 3.910981 3.468669 2.183318 1.089245 10 H 2.179233 3.392174 3.935665 3.457637 2.136879 11 O 4.630032 3.642074 2.610170 3.012485 4.221097 12 S 4.878286 4.224132 3.144892 2.848032 3.820682 13 O 4.856895 4.551097 3.798147 3.290668 3.739233 14 C 3.696421 2.458017 1.374325 2.463185 3.763143 15 H 4.055448 2.710638 2.154026 3.451215 4.633694 16 H 4.611122 3.452082 2.171444 2.782172 4.219834 17 C 4.228306 3.768636 2.472011 1.373258 2.460010 18 H 4.933137 4.227336 2.791536 2.163591 3.446731 19 H 4.868255 4.637785 3.459678 2.146467 2.700090 6 7 8 9 10 6 C 0.000000 7 H 2.180222 0.000000 8 H 3.431987 2.495107 0.000000 9 H 2.135016 4.306572 5.001002 0.000000 10 H 1.089987 2.463967 4.304618 2.491264 0.000000 11 O 4.872354 5.536026 3.950542 4.869637 5.885165 12 S 4.701541 5.842386 4.815662 4.180762 5.596703 13 O 4.485749 5.718510 5.236054 3.940545 5.183990 14 C 4.217724 4.593401 2.660716 4.635224 5.306476 15 H 4.863415 4.776762 2.461624 5.577482 5.926596 16 H 4.922919 5.564716 3.713332 4.924369 6.005595 17 C 3.695970 5.313901 4.639349 2.663607 4.592568 18 H 4.606067 6.014524 4.932537 3.706175 5.559088 19 H 4.046037 5.927585 5.583093 2.447406 4.763945 11 12 13 14 15 11 O 0.000000 12 S 1.456396 0.000000 13 O 2.621482 1.423507 0.000000 14 C 2.012520 3.055611 4.101133 0.000000 15 H 2.410830 3.723058 4.724702 1.083626 0.000000 16 H 2.148179 3.055502 4.321826 1.085373 1.815129 17 C 2.914777 2.400000 3.094194 2.883622 3.949433 18 H 2.790513 2.575889 3.642721 2.690705 3.716145 19 H 3.757838 2.883518 3.255496 3.961894 5.022066 16 17 18 19 16 H 0.000000 17 C 2.693177 0.000000 18 H 2.106059 1.081350 0.000000 19 H 3.723158 1.080908 1.799291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.757735 0.224413 -0.791454 2 6 0 -1.876070 1.210542 -0.497718 3 6 0 -0.730279 0.977565 0.370874 4 6 0 -0.517208 -0.369071 0.885234 5 6 0 -1.493302 -1.392844 0.521400 6 6 0 -2.559654 -1.108801 -0.264444 7 1 0 -3.623371 0.398542 -1.426249 8 1 0 -2.001282 2.218328 -0.894497 9 1 0 -1.328822 -2.395736 0.913327 10 1 0 -3.293905 -1.870989 -0.525243 11 8 0 1.763444 1.135398 -0.383728 12 16 0 2.069215 -0.286318 -0.304242 13 8 0 1.817293 -1.349741 -1.216404 14 6 0 0.201836 1.966439 0.575954 15 1 0 0.175598 2.901789 0.029443 16 1 0 0.905503 1.965237 1.402324 17 6 0 0.625974 -0.708370 1.566300 18 1 0 1.224968 0.008070 2.111495 19 1 0 0.826604 -1.728661 1.861454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6546685 0.8051086 0.6919692 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 341.0472021806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\TS_opt_poduct2_SECONDGO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000808 -0.000500 0.000488 Ang= 0.12 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) = -0.502572099163E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9999 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 -0.000129129 0.000204596 -0.000081389 2 6 0.000045674 -0.000220944 0.000434051 3 6 0.000663526 -0.000094965 -0.000472287 4 6 0.000157722 0.000139321 -0.000022294 5 6 0.000140483 0.000046478 0.000193208 6 6 -0.000139218 -0.000107415 -0.000159816 7 1 0.000009305 0.000012682 -0.000016743 8 1 0.000036167 0.000009714 -0.000035215 9 1 0.000014494 -0.000003763 -0.000012157 10 1 -0.000044531 -0.000023243 0.000059241 11 8 -0.000172768 -0.001168059 0.000065150 12 16 0.003158293 0.000022313 -0.003899121 13 8 0.000039916 0.000058846 0.000023822 14 6 -0.000602224 -0.000175441 0.000280879 15 1 0.000164574 0.000294931 -0.000092312 16 1 -0.000054817 -0.000031637 -0.000066176 17 6 -0.003370004 0.001026449 0.003995936 18 1 0.000063388 0.000006701 -0.000135811 19 1 0.000019150 0.000003435 -0.000058969 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995936 RMS 0.000997691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004845885 RMS 0.000553257 Search for a saddle point. Step number 6 out of a maximum of 97 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 --- -0.03238 0.00690 0.00864 0.01053 0.01199 Eigenvalues --- 0.01943 0.02169 0.02275 0.02491 0.02785 Eigenvalues --- 0.02927 0.03120 0.03483 0.04468 0.05167 Eigenvalues --- 0.06663 0.07450 0.08622 0.08876 0.09522 Eigenvalues --- 0.09979 0.10938 0.10989 0.11181 0.11486 Eigenvalues --- 0.14173 0.15068 0.15456 0.16054 0.16612 Eigenvalues --- 0.22658 0.25631 0.26261 0.26373 0.26769 Eigenvalues --- 0.26879 0.27440 0.27921 0.28135 0.29651 Eigenvalues --- 0.31218 0.38595 0.43212 0.45699 0.49115 Eigenvalues --- 0.50392 0.57214 0.59160 0.66074 0.70605 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 D22 D19 A25 R13 1 0.83537 0.23045 0.22202 -0.20085 -0.18400 R7 D27 D29 A21 D18 1 -0.13171 -0.11099 -0.10351 -0.09758 -0.09353 RFO step: Lambda0=5.424861163D-07 Lambda=-1.30168203D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00289436 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.00020 0.00000 -0.00039 -0.00039 2.56022 R2 2.73484 0.00012 0.00000 0.00024 0.00024 2.73508 R3 2.05504 0.00000 0.00000 0.00002 0.00002 2.05506 R4 2.75250 0.00008 0.00000 0.00012 0.00012 2.75262 R5 2.06036 0.00000 0.00000 -0.00001 -0.00001 2.06035 R6 2.75368 -0.00026 0.00000 -0.00041 -0.00041 2.75327 R7 2.59710 0.00026 0.00000 0.00113 0.00113 2.59823 R8 2.76007 0.00001 0.00000 0.00008 0.00008 2.76014 R9 2.59508 0.00023 0.00000 0.00064 0.00064 2.59572 R10 2.56010 -0.00017 0.00000 -0.00036 -0.00036 2.55974 R11 2.05837 0.00001 0.00000 0.00004 0.00004 2.05841 R12 2.05978 0.00000 0.00000 0.00002 0.00002 2.05979 R13 2.75219 -0.00107 0.00000 -0.00315 -0.00315 2.74904 R14 3.80311 -0.00005 0.00000 -0.00275 -0.00275 3.80036 R15 2.69004 -0.00001 0.00000 0.00010 0.00010 2.69014 R16 4.53534 -0.00485 0.00000 0.00000 0.00000 4.53534 R17 2.04776 0.00022 0.00000 0.00057 0.00057 2.04833 R18 2.05106 0.00009 0.00000 0.00049 0.00049 2.05155 R19 2.04346 0.00004 0.00000 0.00001 0.00001 2.04346 R20 2.04262 0.00001 0.00000 0.00003 0.00003 2.04265 A1 2.09721 0.00001 0.00000 0.00004 0.00004 2.09725 A2 2.12697 -0.00001 0.00000 0.00002 0.00002 2.12699 A3 2.05898 0.00000 0.00000 -0.00007 -0.00007 2.05892 A4 2.12317 -0.00010 0.00000 -0.00018 -0.00018 2.12298 A5 2.11656 0.00004 0.00000 0.00014 0.00014 2.11670 A6 2.04340 0.00006 0.00000 0.00004 0.00004 2.04343 A7 2.06387 0.00011 0.00000 0.00016 0.00016 2.06403 A8 2.10299 0.00043 0.00000 0.00055 0.00054 2.10353 A9 2.10959 -0.00056 0.00000 -0.00123 -0.00124 2.10835 A10 2.05118 -0.00001 0.00000 -0.00003 -0.00003 2.05115 A11 2.12365 -0.00025 0.00000 -0.00034 -0.00034 2.12330 A12 2.10214 0.00025 0.00000 0.00017 0.00017 2.10231 A13 2.12183 -0.00004 0.00000 -0.00005 -0.00005 2.12178 A14 2.04297 0.00003 0.00000 0.00002 0.00002 2.04300 A15 2.11837 0.00001 0.00000 0.00004 0.00004 2.11841 A16 2.10844 0.00003 0.00000 0.00004 0.00003 2.10848 A17 2.05426 -0.00001 0.00000 -0.00004 -0.00004 2.05422 A18 2.12047 -0.00003 0.00000 0.00000 0.00000 2.12047 A19 2.14122 -0.00041 0.00000 0.00042 0.00042 2.14164 A20 2.28780 -0.00019 0.00000 -0.00037 -0.00037 2.28743 A21 1.72946 -0.00053 0.00000 0.00065 0.00065 1.73011 A22 2.12869 0.00006 0.00000 0.00012 0.00012 2.12881 A23 2.15619 -0.00006 0.00000 -0.00060 -0.00061 2.15558 A24 1.70593 0.00045 0.00000 0.00298 0.00298 1.70891 A25 1.42988 0.00012 0.00000 0.00058 0.00058 1.43046 A26 1.98301 0.00000 0.00000 -0.00032 -0.00032 1.98269 A27 2.15014 -0.00004 0.00000 -0.00023 -0.00023 2.14991 A28 2.12135 0.00001 0.00000 -0.00025 -0.00025 2.12110 A29 1.96589 -0.00001 0.00000 -0.00046 -0.00047 1.96543 D1 -0.02463 -0.00007 0.00000 -0.00130 -0.00130 -0.02593 D2 3.12883 -0.00004 0.00000 0.00002 0.00002 3.12885 D3 3.12368 -0.00003 0.00000 -0.00075 -0.00075 3.12293 D4 -0.00604 0.00000 0.00000 0.00057 0.00057 -0.00547 D5 -0.00507 0.00002 0.00000 0.00121 0.00121 -0.00387 D6 3.14047 0.00007 0.00000 0.00249 0.00249 -3.14022 D7 3.13006 -0.00002 0.00000 0.00068 0.00068 3.13073 D8 -0.00758 0.00003 0.00000 0.00196 0.00196 -0.00563 D9 0.04095 0.00008 0.00000 0.00126 0.00126 0.04221 D10 3.05914 -0.00016 0.00000 -0.00359 -0.00359 3.05555 D11 -3.11204 0.00005 0.00000 -0.00001 -0.00001 -3.11204 D12 -0.09385 -0.00019 0.00000 -0.00485 -0.00485 -0.09870 D13 -0.02789 -0.00003 0.00000 -0.00105 -0.00105 -0.02894 D14 2.99448 -0.00009 0.00000 -0.00296 -0.00296 2.99152 D15 -3.04559 0.00014 0.00000 0.00368 0.00368 -3.04191 D16 -0.02322 0.00008 0.00000 0.00177 0.00177 -0.02145 D17 -1.94612 -0.00006 0.00000 0.00429 0.00429 -1.94182 D18 -0.11161 0.00015 0.00000 0.00843 0.00843 -0.10317 D19 2.83090 0.00016 0.00000 0.00324 0.00324 2.83414 D20 1.06881 -0.00025 0.00000 -0.00057 -0.00057 1.06824 D21 2.90332 -0.00005 0.00000 0.00357 0.00357 2.90689 D22 -0.43735 -0.00004 0.00000 -0.00163 -0.00163 -0.43898 D23 -0.00010 -0.00002 0.00000 0.00100 0.00100 0.00090 D24 -3.13739 -0.00003 0.00000 0.00016 0.00016 -3.13724 D25 -3.02401 0.00008 0.00000 0.00292 0.00292 -3.02109 D26 0.12188 0.00007 0.00000 0.00208 0.00208 0.12396 D27 0.45149 0.00016 0.00000 0.00374 0.00374 0.45523 D28 -3.03440 -0.00001 0.00000 0.00020 0.00020 -3.03421 D29 -2.81275 0.00008 0.00000 0.00176 0.00176 -2.81100 D30 -0.01546 -0.00009 0.00000 -0.00179 -0.00179 -0.01725 D31 0.01729 0.00002 0.00000 -0.00105 -0.00105 0.01623 D32 -3.12841 -0.00002 0.00000 -0.00239 -0.00239 -3.13080 D33 -3.12879 0.00003 0.00000 -0.00018 -0.00018 -3.12896 D34 0.00870 -0.00002 0.00000 -0.00151 -0.00151 0.00719 D35 1.76411 -0.00003 0.00000 -0.00247 -0.00247 1.76164 D36 -0.69717 0.00005 0.00000 0.00036 0.00037 -0.69680 D37 -2.86576 0.00000 0.00000 -0.00079 -0.00079 -2.86655 D38 1.44699 0.00003 0.00000 -0.00023 -0.00023 1.44676 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.016380 0.001800 NO RMS Displacement 0.002894 0.001200 NO Predicted change in Energy=-6.235241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818924 0.495757 0.021730 2 6 0 -1.760908 1.400714 -0.337756 3 6 0 -2.894438 1.032107 -1.175008 4 6 0 -3.027605 -0.360587 -1.581732 5 6 0 -1.988610 -1.292044 -1.150178 6 6 0 -0.937991 -0.884012 -0.398823 7 1 0 0.037866 0.770648 0.632453 8 1 0 -1.695471 2.442007 -0.021277 9 1 0 -2.093513 -2.330434 -1.462006 10 1 0 -0.158104 -1.578183 -0.085784 11 8 0 -5.386914 1.092964 -0.403043 12 16 0 -5.603020 -0.345208 -0.368343 13 8 0 -5.274895 -1.316516 0.619290 14 6 0 -3.889685 1.942068 -1.443090 15 1 0 -3.916475 2.918433 -0.973098 16 1 0 -4.598018 1.832636 -2.258497 17 6 0 -4.153112 -0.820475 -2.220879 18 1 0 -4.797176 -0.186538 -2.814706 19 1 0 -4.292616 -1.870919 -2.434201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354810 0.000000 3 C 2.455119 1.456623 0.000000 4 C 2.860540 2.500835 1.456967 0.000000 5 C 2.436753 2.821847 2.494558 1.460604 0.000000 6 C 1.447343 2.429175 2.846341 2.457588 1.354557 7 H 1.087491 2.138663 3.454516 3.947078 3.396922 8 H 2.134965 1.090291 2.180925 3.473347 3.911967 9 H 3.437064 3.911014 3.468506 2.183383 1.089264 10 H 2.179327 3.392093 3.935421 3.457519 2.136717 11 O 4.626405 3.639628 2.609994 3.011387 4.218405 12 S 4.873085 4.220308 3.143903 2.846983 3.817293 13 O 4.847379 4.543938 3.795011 3.287645 3.732463 14 C 3.696903 2.458967 1.374924 2.462645 3.762893 15 H 4.056337 2.711752 2.154891 3.451448 4.634235 16 H 4.611749 3.453258 2.171861 2.781084 4.219124 17 C 4.228306 3.768616 2.471875 1.373598 2.460457 18 H 4.933294 4.227714 2.791795 2.163769 3.446859 19 H 4.868191 4.637694 3.459484 2.146639 2.700417 6 7 8 9 10 6 C 0.000000 7 H 2.180304 0.000000 8 H 3.432014 2.495048 0.000000 9 H 2.134884 4.306535 5.001034 0.000000 10 H 1.089996 2.463996 4.304601 2.491119 0.000000 11 O 4.868405 5.532123 3.948723 4.866986 5.880147 12 S 4.696141 5.836637 4.812272 4.177783 5.589918 13 O 4.475751 5.708052 5.229637 3.934593 5.171764 14 C 4.217786 4.594101 2.661967 4.634746 5.306519 15 H 4.864128 4.777823 2.462885 5.577888 5.927245 16 H 4.922840 5.565683 3.715005 4.923220 6.005597 17 C 3.696070 5.313894 4.639185 2.664173 4.592694 18 H 4.606112 6.014711 4.932856 3.706195 5.559198 19 H 4.046018 5.927505 5.582893 2.447932 4.763921 11 12 13 14 15 11 O 0.000000 12 S 1.454731 0.000000 13 O 2.619792 1.423561 0.000000 14 C 2.011062 3.053233 4.097632 0.000000 15 H 2.412362 3.723106 4.723960 1.083927 0.000000 16 H 2.147598 3.053803 4.319372 1.085633 1.815408 17 C 2.913424 2.400000 3.093705 2.882012 3.948719 18 H 2.793033 2.580553 3.646560 2.689950 3.715911 19 H 3.756020 2.883179 3.255156 3.960243 5.021374 16 17 18 19 16 H 0.000000 17 C 2.690419 0.000000 18 H 2.103829 1.081353 0.000000 19 H 3.720277 1.080926 1.799029 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755041 0.224373 -0.792076 2 6 0 -1.873903 1.210817 -0.498757 3 6 0 -0.729592 0.979080 0.372220 4 6 0 -0.516644 -0.366776 0.888048 5 6 0 -1.492184 -1.391179 0.524340 6 6 0 -2.557108 -1.108409 -0.263570 7 1 0 -3.620004 0.397554 -1.428066 8 1 0 -1.998916 2.218222 -0.896551 9 1 0 -1.327905 -2.393633 0.917526 10 1 0 -3.289790 -1.871522 -0.526109 11 8 0 1.763134 1.132548 -0.385958 12 16 0 2.066608 -0.287932 -0.306065 13 8 0 1.809276 -1.351720 -1.216374 14 6 0 0.205435 1.966640 0.574371 15 1 0 0.178151 2.903120 0.029246 16 1 0 0.909860 1.964957 1.400435 17 6 0 0.627442 -0.705304 1.568662 18 1 0 1.225052 0.011450 2.114969 19 1 0 0.828101 -1.725317 1.864820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6535602 0.8064367 0.6933118 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 341.1190277696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\TS_opt_poduct2_SECONDGO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000583 -0.000307 0.000349 Ang= 0.09 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) = -0.503214156095E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9999 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 0.000022563 -0.000034338 0.000014286 2 6 -0.000090932 -0.000001185 0.000055145 3 6 0.000069689 0.000210497 -0.000234352 4 6 -0.000020786 -0.000010773 -0.000052975 5 6 -0.000080415 -0.000009750 0.000040442 6 6 0.000020700 0.000014430 0.000032150 7 1 0.000005591 0.000000401 -0.000005703 8 1 0.000008135 0.000005472 -0.000016258 9 1 0.000005648 0.000002092 -0.000014680 10 1 -0.000003053 -0.000001396 0.000007808 11 8 0.000048357 0.000367307 -0.000000838 12 16 0.003025768 -0.001406316 -0.003948967 13 8 -0.000001448 -0.000012471 0.000011127 14 6 -0.000074639 -0.000179507 0.000124925 15 1 0.000088401 0.000040073 -0.000022298 16 1 0.000029853 -0.000003705 0.000017667 17 6 -0.003050137 0.000991490 0.003983500 18 1 -0.000015401 0.000017916 0.000032957 19 1 0.000012107 0.000009763 -0.000023937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003983500 RMS 0.000966253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004920171 RMS 0.000540951 Search for a saddle point. Step number 7 out of a maximum of 97 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 --- -0.03155 0.00573 0.00768 0.00940 0.01213 Eigenvalues --- 0.01660 0.01977 0.02301 0.02415 0.02708 Eigenvalues --- 0.02912 0.03043 0.03246 0.04457 0.05173 Eigenvalues --- 0.06667 0.07562 0.08544 0.08881 0.09488 Eigenvalues --- 0.09982 0.10938 0.10988 0.11181 0.11484 Eigenvalues --- 0.14202 0.15069 0.15457 0.16059 0.16611 Eigenvalues --- 0.22678 0.25630 0.26266 0.26378 0.26769 Eigenvalues --- 0.26888 0.27441 0.27922 0.28135 0.29690 Eigenvalues --- 0.32008 0.39046 0.43275 0.45721 0.49189 Eigenvalues --- 0.50395 0.57215 0.59161 0.66114 0.70632 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 D22 D19 A25 R13 1 0.82958 0.23372 0.20693 -0.19656 -0.18969 R7 D18 D27 A21 D21 1 -0.12864 -0.12781 -0.11206 -0.10110 -0.10102 RFO step: Lambda0=7.034443448D-08 Lambda=-3.79555145D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00347555 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56022 0.00005 0.00000 -0.00002 -0.00002 2.56020 R2 2.73508 0.00002 0.00000 0.00006 0.00006 2.73514 R3 2.05506 0.00000 0.00000 0.00001 0.00001 2.05507 R4 2.75262 -0.00003 0.00000 0.00022 0.00023 2.75284 R5 2.06035 0.00000 0.00000 0.00002 0.00002 2.06038 R6 2.75327 -0.00010 0.00000 0.00041 0.00041 2.75368 R7 2.59823 -0.00025 0.00000 -0.00094 -0.00094 2.59729 R8 2.76014 -0.00003 0.00000 0.00008 0.00008 2.76022 R9 2.59572 -0.00004 0.00000 -0.00044 -0.00044 2.59528 R10 2.55974 0.00005 0.00000 -0.00002 -0.00002 2.55972 R11 2.05841 0.00000 0.00000 0.00002 0.00002 2.05843 R12 2.05979 0.00000 0.00000 0.00000 0.00000 2.05980 R13 2.74904 0.00043 0.00000 0.00180 0.00180 2.75085 R14 3.80036 -0.00011 0.00000 0.00210 0.00210 3.80246 R15 2.69014 0.00002 0.00000 0.00009 0.00009 2.69023 R16 4.53534 -0.00492 0.00000 0.00000 0.00000 4.53534 R17 2.04833 0.00002 0.00000 0.00006 0.00006 2.04838 R18 2.05155 -0.00003 0.00000 -0.00007 -0.00007 2.05148 R19 2.04346 0.00000 0.00000 0.00009 0.00009 2.04355 R20 2.04265 -0.00001 0.00000 0.00001 0.00001 2.04266 A1 2.09725 -0.00001 0.00000 0.00002 0.00002 2.09727 A2 2.12699 0.00000 0.00000 0.00005 0.00005 2.12704 A3 2.05892 0.00000 0.00000 -0.00006 -0.00006 2.05885 A4 2.12298 -0.00004 0.00000 0.00022 0.00022 2.12320 A5 2.11670 0.00002 0.00000 -0.00003 -0.00003 2.11667 A6 2.04343 0.00002 0.00000 -0.00020 -0.00020 2.04323 A7 2.06403 0.00005 0.00000 -0.00032 -0.00032 2.06371 A8 2.10353 0.00019 0.00000 -0.00021 -0.00022 2.10331 A9 2.10835 -0.00025 0.00000 -0.00009 -0.00010 2.10826 A10 2.05115 0.00002 0.00000 0.00008 0.00008 2.05122 A11 2.12330 -0.00012 0.00000 0.00000 0.00000 2.12331 A12 2.10231 0.00009 0.00000 -0.00033 -0.00033 2.10198 A13 2.12178 -0.00003 0.00000 0.00009 0.00009 2.12187 A14 2.04300 0.00001 0.00000 -0.00009 -0.00009 2.04290 A15 2.11841 0.00002 0.00000 0.00000 0.00000 2.11841 A16 2.10848 0.00000 0.00000 -0.00005 -0.00005 2.10843 A17 2.05422 0.00000 0.00000 -0.00003 -0.00003 2.05419 A18 2.12047 0.00000 0.00000 0.00007 0.00007 2.12055 A19 2.14164 -0.00050 0.00000 -0.00113 -0.00113 2.14051 A20 2.28743 0.00001 0.00000 -0.00053 -0.00053 2.28690 A21 1.73011 -0.00041 0.00000 0.00039 0.00039 1.73050 A22 2.12881 -0.00002 0.00000 -0.00015 -0.00015 2.12865 A23 2.15558 0.00001 0.00000 0.00060 0.00060 2.15618 A24 1.70891 0.00039 0.00000 0.00211 0.00211 1.71102 A25 1.43046 0.00000 0.00000 -0.00135 -0.00135 1.42911 A26 1.98269 0.00002 0.00000 -0.00067 -0.00067 1.98201 A27 2.14991 -0.00002 0.00000 -0.00010 -0.00010 2.14981 A28 2.12110 0.00001 0.00000 0.00025 0.00025 2.12135 A29 1.96543 0.00001 0.00000 -0.00003 -0.00003 1.96540 D1 -0.02593 -0.00003 0.00000 0.00049 0.00049 -0.02544 D2 3.12885 -0.00001 0.00000 0.00142 0.00142 3.13027 D3 3.12293 -0.00002 0.00000 0.00023 0.00023 3.12316 D4 -0.00547 0.00000 0.00000 0.00116 0.00116 -0.00431 D5 -0.00387 -0.00001 0.00000 0.00140 0.00140 -0.00247 D6 -3.14022 0.00002 0.00000 0.00193 0.00193 -3.13830 D7 3.13073 -0.00002 0.00000 0.00166 0.00166 3.13239 D8 -0.00563 0.00001 0.00000 0.00218 0.00218 -0.00344 D9 0.04221 0.00006 0.00000 -0.00089 -0.00089 0.04132 D10 3.05555 -0.00007 0.00000 -0.00638 -0.00638 3.04917 D11 -3.11204 0.00004 0.00000 -0.00179 -0.00179 -3.11383 D12 -0.09870 -0.00009 0.00000 -0.00727 -0.00727 -0.10597 D13 -0.02894 -0.00005 0.00000 -0.00048 -0.00048 -0.02942 D14 2.99152 -0.00013 0.00000 -0.00282 -0.00282 2.98870 D15 -3.04191 0.00005 0.00000 0.00503 0.00503 -3.03688 D16 -0.02145 -0.00003 0.00000 0.00269 0.00269 -0.01876 D17 -1.94182 -0.00022 0.00000 0.00479 0.00479 -1.93703 D18 -0.10317 -0.00004 0.00000 0.00759 0.00759 -0.09558 D19 2.83414 0.00005 0.00000 0.00609 0.00609 2.84024 D20 1.06824 -0.00033 0.00000 -0.00085 -0.00085 1.06739 D21 2.90689 -0.00015 0.00000 0.00195 0.00195 2.90884 D22 -0.43898 -0.00006 0.00000 0.00045 0.00045 -0.43853 D23 0.00090 0.00001 0.00000 0.00237 0.00237 0.00327 D24 -3.13724 -0.00001 0.00000 0.00182 0.00182 -3.13541 D25 -3.02109 0.00010 0.00000 0.00465 0.00465 -3.01644 D26 0.12396 0.00009 0.00000 0.00411 0.00411 0.12807 D27 0.45523 0.00001 0.00000 -0.00181 -0.00181 0.45342 D28 -3.03421 0.00002 0.00000 -0.00136 -0.00136 -3.03556 D29 -2.81100 -0.00008 0.00000 -0.00419 -0.00419 -2.81519 D30 -0.01725 -0.00007 0.00000 -0.00373 -0.00373 -0.02098 D31 0.01623 0.00002 0.00000 -0.00285 -0.00286 0.01338 D32 -3.13080 0.00000 0.00000 -0.00340 -0.00340 -3.13420 D33 -3.12896 0.00004 0.00000 -0.00229 -0.00229 -3.13125 D34 0.00719 0.00001 0.00000 -0.00283 -0.00283 0.00436 D35 1.76164 0.00001 0.00000 0.00139 0.00139 1.76303 D36 -0.69680 -0.00006 0.00000 -0.00166 -0.00166 -0.69846 D37 -2.86655 -0.00004 0.00000 -0.00222 -0.00222 -2.86877 D38 1.44676 -0.00002 0.00000 -0.00121 -0.00121 1.44555 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.012231 0.001800 NO RMS Displacement 0.003477 0.001200 NO Predicted change in Energy=-1.860807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820671 0.495616 0.022801 2 6 0 -1.760605 1.401437 -0.339823 3 6 0 -2.893277 1.033557 -1.178760 4 6 0 -3.027018 -0.359567 -1.584606 5 6 0 -1.989294 -1.291582 -1.151059 6 6 0 -0.940650 -0.884503 -0.396455 7 1 0 0.035266 0.770041 0.634941 8 1 0 -1.693738 2.443291 -0.025449 9 1 0 -2.093833 -2.329760 -1.463754 10 1 0 -0.163359 -1.579726 -0.079312 11 8 0 -5.384445 1.091793 -0.398902 12 16 0 -5.599693 -0.347523 -0.366395 13 8 0 -5.268631 -1.319928 0.619243 14 6 0 -3.889767 1.942366 -1.443557 15 1 0 -3.914488 2.919551 -0.975092 16 1 0 -4.601417 1.832475 -2.255960 17 6 0 -4.153016 -0.819627 -2.222262 18 1 0 -4.798454 -0.185515 -2.814491 19 1 0 -4.292521 -1.869979 -2.436057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354800 0.000000 3 C 2.455366 1.456742 0.000000 4 C 2.860605 2.500884 1.457186 0.000000 5 C 2.436741 2.821836 2.494840 1.460647 0.000000 6 C 1.447376 2.429208 2.846701 2.457681 1.354546 7 H 1.087499 2.138686 3.454753 3.947149 3.396900 8 H 2.134950 1.090304 2.180910 3.473416 3.911986 9 H 3.437083 3.911022 3.468751 2.183370 1.089275 10 H 2.179342 3.392107 3.935795 3.457635 2.136751 11 O 4.621828 3.637525 2.611032 3.011611 4.215836 12 S 4.868409 4.218787 3.145156 2.846548 3.813388 13 O 4.841105 4.542234 3.796579 3.286955 3.726772 14 C 3.696301 2.458489 1.374425 2.462341 3.762416 15 H 4.054991 2.710618 2.154374 3.451337 4.633679 16 H 4.612372 3.453633 2.171721 2.781095 4.219446 17 C 4.227847 3.768333 2.471868 1.373365 2.460063 18 H 4.933247 4.227402 2.791317 2.163538 3.446995 19 H 4.867829 4.637559 3.459653 2.146581 2.700114 6 7 8 9 10 6 C 0.000000 7 H 2.180299 0.000000 8 H 3.432055 2.495063 0.000000 9 H 2.134883 4.306547 5.001082 0.000000 10 H 1.089998 2.463942 4.304605 2.491176 0.000000 11 O 4.863442 5.526810 3.948079 4.865087 5.873575 12 S 4.689982 5.831328 4.812626 4.174269 5.581618 13 O 4.466840 5.700837 5.230421 3.929120 5.159387 14 C 4.217215 4.593516 2.661672 4.634312 5.305884 15 H 4.863061 4.776312 2.461782 5.577531 5.925950 16 H 4.923508 5.566408 3.715221 4.923390 6.006435 17 C 3.695548 5.313413 4.639038 2.663845 4.592096 18 H 4.606315 6.014692 4.932407 3.706380 5.559598 19 H 4.045513 5.927096 5.582920 2.447652 4.763241 11 12 13 14 15 11 O 0.000000 12 S 1.455685 0.000000 13 O 2.620388 1.423607 0.000000 14 C 2.012173 3.054131 4.098655 0.000000 15 H 2.415258 3.726151 4.727451 1.083957 0.000000 16 H 2.147186 3.052769 4.318519 1.085596 1.815001 17 C 2.914548 2.400000 3.093388 2.881716 3.948897 18 H 2.794633 2.580969 3.646709 2.689433 3.715673 19 H 3.756912 2.882719 3.254259 3.959954 5.021646 16 17 18 19 16 H 0.000000 17 C 2.689952 0.000000 18 H 2.103108 1.081399 0.000000 19 H 3.719679 1.080929 1.799055 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752349 0.220890 -0.793626 2 6 0 -1.874321 1.209651 -0.498838 3 6 0 -0.730804 0.981285 0.374268 4 6 0 -0.516019 -0.363954 0.891559 5 6 0 -1.489216 -1.390537 0.527549 6 6 0 -2.552256 -1.111201 -0.264103 7 1 0 -3.616512 0.391646 -1.431371 8 1 0 -2.001737 2.216899 -0.896306 9 1 0 -1.324409 -2.391909 0.923292 10 1 0 -3.281479 -1.876667 -0.529417 11 8 0 1.760804 1.132531 -0.391567 12 16 0 2.064812 -0.288540 -0.306965 13 8 0 1.805710 -1.355227 -1.213441 14 6 0 0.204607 1.968748 0.571674 15 1 0 0.174355 2.905085 0.026404 16 1 0 0.912317 1.968645 1.394878 17 6 0 0.628833 -0.700497 1.571400 18 1 0 1.227079 0.017883 2.114958 19 1 0 0.830423 -1.719686 1.869769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6511524 0.8076450 0.6942210 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 341.1451526299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\TS_opt_poduct2_SECONDGO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001027 -0.000178 -0.000238 Ang= 0.12 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) = -0.503252226730E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9999 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 -0.000023629 0.000002139 0.000020081 2 6 0.000103014 0.000036371 -0.000121929 3 6 0.000080027 -0.000190144 0.000183013 4 6 0.000061935 0.000027080 0.000076318 5 6 0.000008147 0.000001576 0.000012389 6 6 -0.000023878 -0.000004592 0.000024192 7 1 -0.000006072 0.000001625 0.000005646 8 1 -0.000011308 -0.000007084 0.000025780 9 1 -0.000011632 -0.000005238 0.000023276 10 1 0.000027981 0.000009537 -0.000049092 11 8 -0.000091176 -0.000509492 0.000045377 12 16 0.003105498 -0.000567575 -0.003926359 13 8 -0.000003980 0.000021805 0.000004961 14 6 -0.000122182 0.000208095 -0.000178841 15 1 -0.000000463 0.000004931 0.000064020 16 1 0.000037805 -0.000010639 -0.000024685 17 6 -0.003122815 0.000977746 0.003816299 18 1 -0.000006961 0.000003925 0.000004802 19 1 -0.000000312 -0.000000063 -0.000005247 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926359 RMS 0.000947224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004854019 RMS 0.000534358 Search for a saddle point. Step number 8 out of a maximum of 97 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 --- -0.03137 0.00693 0.00806 0.00909 0.01273 Eigenvalues --- 0.01784 0.02013 0.02338 0.02494 0.02733 Eigenvalues --- 0.02878 0.03029 0.03246 0.04459 0.05177 Eigenvalues --- 0.06661 0.07583 0.08509 0.08877 0.09476 Eigenvalues --- 0.09984 0.10938 0.10988 0.11181 0.11483 Eigenvalues --- 0.14224 0.15070 0.15457 0.16059 0.16610 Eigenvalues --- 0.22688 0.25628 0.26271 0.26380 0.26770 Eigenvalues --- 0.26904 0.27441 0.27922 0.28135 0.29698 Eigenvalues --- 0.32097 0.39184 0.43309 0.45714 0.49225 Eigenvalues --- 0.50396 0.57209 0.59160 0.66111 0.70704 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 D19 D22 A25 R13 1 0.83353 0.23205 0.22484 -0.19934 -0.17442 R7 D27 D29 A21 D21 1 -0.13069 -0.12499 -0.12424 -0.09715 -0.08958 RFO step: Lambda0=2.915099486D-07 Lambda=-1.92040403D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144405 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56020 -0.00001 0.00000 0.00010 0.00010 2.56030 R2 2.73514 0.00003 0.00000 -0.00012 -0.00012 2.73503 R3 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R4 2.75284 0.00000 0.00000 -0.00023 -0.00023 2.75262 R5 2.06038 0.00000 0.00000 -0.00002 -0.00002 2.06036 R6 2.75368 -0.00011 0.00000 -0.00028 -0.00028 2.75340 R7 2.59729 0.00012 0.00000 0.00083 0.00083 2.59812 R8 2.76022 0.00000 0.00000 -0.00013 -0.00013 2.76010 R9 2.59528 0.00013 0.00000 0.00039 0.00039 2.59567 R10 2.55972 0.00001 0.00000 0.00009 0.00009 2.55981 R11 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05842 R12 2.05980 0.00000 0.00000 0.00000 0.00000 2.05979 R13 2.75085 -0.00043 0.00000 -0.00090 -0.00090 2.74995 R14 3.80246 -0.00008 0.00000 -0.00208 -0.00208 3.80038 R15 2.69023 -0.00001 0.00000 -0.00002 -0.00002 2.69021 R16 4.53534 -0.00485 0.00000 0.00000 0.00000 4.53534 R17 2.04838 0.00003 0.00000 0.00009 0.00009 2.04847 R18 2.05148 -0.00001 0.00000 -0.00005 -0.00005 2.05143 R19 2.04355 0.00000 0.00000 -0.00003 -0.00003 2.04351 R20 2.04266 0.00000 0.00000 -0.00005 -0.00005 2.04261 A1 2.09727 0.00000 0.00000 -0.00002 -0.00002 2.09725 A2 2.12704 0.00000 0.00000 -0.00006 -0.00006 2.12698 A3 2.05885 0.00000 0.00000 0.00008 0.00008 2.05894 A4 2.12320 -0.00005 0.00000 -0.00013 -0.00013 2.12307 A5 2.11667 0.00002 0.00000 -0.00003 -0.00003 2.11664 A6 2.04323 0.00003 0.00000 0.00017 0.00017 2.04340 A7 2.06371 0.00006 0.00000 0.00024 0.00024 2.06395 A8 2.10331 0.00022 0.00000 0.00011 0.00011 2.10342 A9 2.10826 -0.00028 0.00000 -0.00011 -0.00011 2.10815 A10 2.05122 0.00001 0.00000 -0.00004 -0.00004 2.05118 A11 2.12331 -0.00014 0.00000 -0.00001 -0.00001 2.12330 A12 2.10198 0.00013 0.00000 0.00016 0.00016 2.10214 A13 2.12187 -0.00003 0.00000 -0.00005 -0.00005 2.12182 A14 2.04290 0.00002 0.00000 0.00009 0.00009 2.04299 A15 2.11841 0.00001 0.00000 -0.00004 -0.00004 2.11837 A16 2.10843 0.00001 0.00000 0.00003 0.00002 2.10846 A17 2.05419 0.00000 0.00000 0.00006 0.00006 2.05425 A18 2.12055 -0.00001 0.00000 -0.00008 -0.00008 2.12046 A19 2.14051 -0.00049 0.00000 0.00097 0.00097 2.14148 A20 2.28690 -0.00005 0.00000 0.00013 0.00013 2.28703 A21 1.73050 -0.00047 0.00000 0.00001 0.00001 1.73051 A22 2.12865 0.00002 0.00000 -0.00040 -0.00040 2.12826 A23 2.15618 -0.00002 0.00000 -0.00041 -0.00041 2.15578 A24 1.71102 0.00035 0.00000 -0.00054 -0.00054 1.71047 A25 1.42911 0.00003 0.00000 0.00102 0.00102 1.43013 A26 1.98201 0.00002 0.00000 0.00073 0.00073 1.98274 A27 2.14981 0.00000 0.00000 -0.00010 -0.00010 2.14971 A28 2.12135 0.00000 0.00000 -0.00006 -0.00006 2.12129 A29 1.96540 0.00000 0.00000 0.00008 0.00008 1.96548 D1 -0.02544 -0.00001 0.00000 -0.00002 -0.00002 -0.02546 D2 3.13027 -0.00001 0.00000 -0.00069 -0.00069 3.12959 D3 3.12316 -0.00001 0.00000 0.00000 0.00000 3.12316 D4 -0.00431 -0.00001 0.00000 -0.00066 -0.00066 -0.00497 D5 -0.00247 -0.00003 0.00000 -0.00044 -0.00044 -0.00290 D6 -3.13830 -0.00002 0.00000 -0.00102 -0.00102 -3.13931 D7 3.13239 -0.00002 0.00000 -0.00046 -0.00046 3.13193 D8 -0.00344 -0.00002 0.00000 -0.00104 -0.00104 -0.00448 D9 0.04132 0.00004 0.00000 -0.00044 -0.00044 0.04087 D10 3.04917 -0.00001 0.00000 0.00155 0.00155 3.05072 D11 -3.11383 0.00004 0.00000 0.00019 0.00019 -3.11364 D12 -0.10597 -0.00001 0.00000 0.00218 0.00218 -0.10379 D13 -0.02942 -0.00004 0.00000 0.00130 0.00130 -0.02812 D14 2.98870 -0.00008 0.00000 0.00232 0.00232 2.99102 D15 -3.03688 -0.00003 0.00000 -0.00072 -0.00072 -3.03760 D16 -0.01876 -0.00007 0.00000 0.00031 0.00031 -0.01845 D17 -1.93703 -0.00029 0.00000 -0.00256 -0.00256 -1.93959 D18 -0.09558 -0.00017 0.00000 -0.00336 -0.00336 -0.09894 D19 2.84024 -0.00001 0.00000 -0.00375 -0.00375 2.83649 D20 1.06739 -0.00031 0.00000 -0.00049 -0.00049 1.06690 D21 2.90884 -0.00020 0.00000 -0.00129 -0.00129 2.90755 D22 -0.43853 -0.00003 0.00000 -0.00168 -0.00168 -0.44021 D23 0.00327 0.00000 0.00000 -0.00180 -0.00180 0.00146 D24 -3.13541 -0.00001 0.00000 -0.00147 -0.00147 -3.13689 D25 -3.01644 0.00006 0.00000 -0.00280 -0.00280 -3.01924 D26 0.12807 0.00005 0.00000 -0.00247 -0.00247 0.12559 D27 0.45342 0.00002 0.00000 -0.00010 -0.00010 0.45332 D28 -3.03556 0.00002 0.00000 -0.00037 -0.00037 -3.03593 D29 -2.81519 -0.00003 0.00000 0.00094 0.00094 -2.81425 D30 -0.02098 -0.00003 0.00000 0.00067 0.00067 -0.02031 D31 0.01338 0.00003 0.00000 0.00138 0.00138 0.01476 D32 -3.13420 0.00003 0.00000 0.00198 0.00198 -3.13222 D33 -3.13125 0.00004 0.00000 0.00103 0.00103 -3.13022 D34 0.00436 0.00004 0.00000 0.00164 0.00164 0.00600 D35 1.76303 0.00002 0.00000 -0.00056 -0.00056 1.76246 D36 -0.69846 -0.00004 0.00000 0.00065 0.00065 -0.69781 D37 -2.86877 -0.00003 0.00000 0.00122 0.00122 -2.86755 D38 1.44555 -0.00002 0.00000 0.00034 0.00034 1.44588 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000059 0.000300 YES Maximum Displacement 0.004578 0.001800 NO RMS Displacement 0.001444 0.001200 NO Predicted change in Energy=-8.139965D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819729 0.495835 0.022040 2 6 0 -1.760318 1.401418 -0.339667 3 6 0 -2.893669 1.033007 -1.177245 4 6 0 -3.027321 -0.359914 -1.583278 5 6 0 -1.989567 -1.291855 -1.149867 6 6 0 -0.939874 -0.884301 -0.396891 7 1 0 0.036794 0.770600 0.633199 8 1 0 -1.693655 2.443178 -0.024969 9 1 0 -2.094673 -2.330297 -1.461477 10 1 0 -0.161595 -1.579160 -0.081383 11 8 0 -5.385159 1.091589 -0.400616 12 16 0 -5.600953 -0.347149 -0.367448 13 8 0 -5.271054 -1.319256 0.618858 14 6 0 -3.890239 1.942174 -1.442794 15 1 0 -3.915527 2.918842 -0.973173 16 1 0 -4.600164 1.832745 -2.256733 17 6 0 -4.152966 -0.819730 -2.222172 18 1 0 -4.797646 -0.185331 -2.814886 19 1 0 -4.292296 -1.869979 -2.436448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354850 0.000000 3 C 2.455212 1.456622 0.000000 4 C 2.860562 2.500831 1.457037 0.000000 5 C 2.436744 2.821825 2.494621 1.460580 0.000000 6 C 1.447313 2.429180 2.846461 2.457627 1.354595 7 H 1.087493 2.138693 3.454587 3.947104 3.396937 8 H 2.134971 1.090295 2.180906 3.473373 3.911960 9 H 3.437053 3.911004 3.468573 2.183364 1.089271 10 H 2.179321 3.392119 3.935551 3.457548 2.136746 11 O 4.623496 3.638569 2.610385 3.010806 4.215712 12 S 4.870568 4.220040 3.144836 2.846400 3.814022 13 O 4.844073 4.543799 3.796194 3.286956 3.727908 14 C 3.696711 2.458836 1.374865 2.462514 3.762619 15 H 4.055289 2.710873 2.154579 3.451286 4.633628 16 H 4.612139 3.453392 2.171866 2.781211 4.219419 17 C 4.228199 3.768566 2.471910 1.373569 2.460292 18 H 4.933150 4.227275 2.791299 2.163652 3.447027 19 H 4.868261 4.637828 3.459636 2.146709 2.700385 6 7 8 9 10 6 C 0.000000 7 H 2.180290 0.000000 8 H 3.432001 2.495026 0.000000 9 H 2.134903 4.306551 5.001043 0.000000 10 H 1.089996 2.464013 4.304601 2.491116 0.000000 11 O 4.864640 5.528958 3.949064 4.864363 5.875409 12 S 4.692021 5.833940 4.813543 4.174179 5.584470 13 O 4.469906 5.704468 5.231463 3.929299 5.163764 14 C 4.217527 4.593900 2.661995 4.634481 5.306225 15 H 4.863179 4.776631 2.462125 5.577401 5.926155 16 H 4.923320 5.566079 3.714996 4.923499 6.006176 17 C 3.695914 5.313791 4.639232 2.664027 4.592468 18 H 4.606264 6.014558 4.932288 3.706570 5.559476 19 H 4.045997 5.927597 5.583143 2.447857 4.763780 11 12 13 14 15 11 O 0.000000 12 S 1.455209 0.000000 13 O 2.620023 1.423596 0.000000 14 C 2.011073 3.053508 4.098047 0.000000 15 H 2.413813 3.724817 4.725832 1.084003 0.000000 16 H 2.147254 3.053345 4.319054 1.085571 1.815450 17 C 2.913676 2.400000 3.093719 2.881764 3.948834 18 H 2.793635 2.580976 3.646985 2.689294 3.715633 19 H 3.756308 2.883115 3.255174 3.959988 5.021547 16 17 18 19 16 H 0.000000 17 C 2.690131 0.000000 18 H 2.103133 1.081381 0.000000 19 H 3.719845 1.080903 1.799065 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.753862 0.221542 -0.792439 2 6 0 -1.875032 1.209856 -0.498307 3 6 0 -0.730650 0.980469 0.373197 4 6 0 -0.515972 -0.364780 0.890086 5 6 0 -1.489342 -1.391067 0.525971 6 6 0 -2.553599 -1.110806 -0.263802 7 1 0 -3.618742 0.392992 -1.429016 8 1 0 -2.002235 2.217163 -0.895666 9 1 0 -1.323941 -2.392921 0.920230 10 1 0 -3.283950 -1.875684 -0.527696 11 8 0 1.761096 1.132461 -0.389829 12 16 0 2.065536 -0.288107 -0.306546 13 8 0 1.807345 -1.354101 -1.214083 14 6 0 0.204916 1.968207 0.571550 15 1 0 0.175244 2.904191 0.025550 16 1 0 0.911005 1.968202 1.396111 17 6 0 0.628597 -0.701355 1.570800 18 1 0 1.226211 0.017043 2.114994 19 1 0 0.829980 -1.720547 1.869200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6522340 0.8072423 0.6938587 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 341.1401777060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\TS_opt_poduct2_SECONDGO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000244 0.000027 -0.000020 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.503334696054E-02 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9999 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 -0.000010793 0.000013133 0.000005066 2 6 0.000018595 -0.000003435 -0.000010552 3 6 -0.000051763 0.000036364 -0.000009625 4 6 -0.000021560 0.000007535 -0.000015701 5 6 0.000007888 -0.000000033 0.000017513 6 6 -0.000013037 -0.000009166 -0.000008165 7 1 -0.000000789 -0.000000432 0.000000559 8 1 -0.000002276 -0.000000878 0.000003124 9 1 -0.000003575 -0.000000983 0.000005213 10 1 0.000005375 0.000001980 -0.000008195 11 8 0.000005203 0.000019046 0.000005969 12 16 0.003087111 -0.001038088 -0.003963642 13 8 -0.000003189 -0.000001423 0.000003163 14 6 0.000032952 -0.000039237 0.000003450 15 1 0.000007988 -0.000002262 0.000005556 16 1 0.000011422 -0.000002263 -0.000001589 17 6 -0.003067297 0.001018559 0.003963417 18 1 -0.000000909 -0.000000175 0.000001841 19 1 -0.000001347 0.000001757 0.000002598 ------------------------------------------------------------------- Cartesian Forces: Max 0.003963642 RMS 0.000959556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004921843 RMS 0.000538654 Search for a saddle point. Step number 9 out of a maximum of 97 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 --- -0.03116 0.00659 0.00780 0.00814 0.01206 Eigenvalues --- 0.01795 0.02006 0.02328 0.02460 0.02739 Eigenvalues --- 0.02893 0.03025 0.03242 0.04464 0.05178 Eigenvalues --- 0.06647 0.07624 0.08458 0.08879 0.09486 Eigenvalues --- 0.09985 0.10938 0.10988 0.11181 0.11483 Eigenvalues --- 0.14255 0.15071 0.15458 0.16062 0.16611 Eigenvalues --- 0.22703 0.25628 0.26276 0.26383 0.26770 Eigenvalues --- 0.26922 0.27441 0.27922 0.28135 0.29734 Eigenvalues --- 0.32557 0.39684 0.43385 0.45724 0.49293 Eigenvalues --- 0.50399 0.57217 0.59161 0.66167 0.70770 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 D19 D22 A25 R13 1 0.83217 0.22415 0.21940 -0.20219 -0.18222 D27 D29 R7 A21 D21 1 -0.13237 -0.12827 -0.12039 -0.09551 -0.09144 RFO step: Lambda0=4.095134972D-09 Lambda=-5.86768276D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038690 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Iteration 1 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 2.56030 0.00000 0.00000 -0.00004 -0.00004 2.56025 R2 2.73503 0.00003 0.00000 0.00004 0.00004 2.73506 R3 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R4 2.75262 -0.00001 0.00000 0.00003 0.00003 2.75265 R5 2.06036 0.00000 0.00000 0.00000 0.00000 2.06036 R6 2.75340 -0.00011 0.00000 -0.00004 -0.00004 2.75336 R7 2.59812 -0.00016 0.00000 -0.00015 -0.00015 2.59797 R8 2.76010 -0.00001 0.00000 0.00004 0.00004 2.76013 R9 2.59567 -0.00001 0.00000 -0.00006 -0.00006 2.59561 R10 2.55981 0.00000 0.00000 -0.00004 -0.00004 2.55977 R11 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 R12 2.05979 0.00000 0.00000 0.00000 0.00000 2.05980 R13 2.74995 0.00005 0.00000 0.00013 0.00013 2.75008 R14 3.80038 -0.00015 0.00000 -0.00018 -0.00018 3.80019 R15 2.69021 0.00000 0.00000 0.00000 0.00000 2.69021 R16 4.53534 -0.00492 0.00000 0.00000 0.00000 4.53534 R17 2.04847 0.00000 0.00000 0.00002 0.00002 2.04849 R18 2.05143 -0.00001 0.00000 -0.00001 -0.00001 2.05142 R19 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R20 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A1 2.09725 0.00000 0.00000 -0.00001 -0.00001 2.09724 A2 2.12698 0.00000 0.00000 0.00002 0.00002 2.12700 A3 2.05894 0.00000 0.00000 -0.00001 -0.00001 2.05892 A4 2.12307 -0.00004 0.00000 0.00000 0.00000 2.12307 A5 2.11664 0.00002 0.00000 0.00001 0.00001 2.11666 A6 2.04340 0.00002 0.00000 -0.00002 -0.00002 2.04338 A7 2.06395 0.00004 0.00000 0.00001 0.00001 2.06395 A8 2.10342 0.00019 0.00000 0.00001 0.00001 2.10343 A9 2.10815 -0.00024 0.00000 0.00000 0.00000 2.10815 A10 2.05118 0.00002 0.00000 -0.00001 -0.00001 2.05117 A11 2.12330 -0.00012 0.00000 0.00003 0.00003 2.12333 A12 2.10214 0.00010 0.00000 -0.00002 -0.00002 2.10212 A13 2.12182 -0.00003 0.00000 0.00000 0.00000 2.12182 A14 2.04299 0.00001 0.00000 -0.00002 -0.00002 2.04297 A15 2.11837 0.00001 0.00000 0.00001 0.00001 2.11839 A16 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A17 2.05425 0.00000 0.00000 -0.00002 -0.00002 2.05423 A18 2.12046 0.00000 0.00000 0.00002 0.00002 2.12048 A19 2.14148 -0.00053 0.00000 0.00005 0.00005 2.14153 A20 2.28703 0.00000 0.00000 0.00000 0.00000 2.28703 A21 1.73051 -0.00043 0.00000 0.00005 0.00005 1.73056 A22 2.12826 0.00002 0.00000 -0.00008 -0.00008 2.12818 A23 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15577 A24 1.71047 0.00034 0.00000 0.00000 0.00000 1.71047 A25 1.43013 0.00000 0.00000 0.00012 0.00012 1.43025 A26 1.98274 0.00000 0.00000 0.00005 0.00005 1.98279 A27 2.14971 0.00000 0.00000 0.00001 0.00001 2.14972 A28 2.12129 0.00000 0.00000 0.00001 0.00001 2.12130 A29 1.96548 0.00000 0.00000 -0.00001 -0.00001 1.96547 D1 -0.02546 -0.00002 0.00000 -0.00013 -0.00013 -0.02559 D2 3.12959 0.00000 0.00000 -0.00024 -0.00024 3.12935 D3 3.12316 -0.00002 0.00000 -0.00009 -0.00009 3.12307 D4 -0.00497 0.00000 0.00000 -0.00020 -0.00020 -0.00518 D5 -0.00290 -0.00002 0.00000 -0.00010 -0.00010 -0.00301 D6 -3.13931 0.00000 0.00000 -0.00016 -0.00016 -3.13947 D7 3.13193 -0.00002 0.00000 -0.00014 -0.00014 3.13179 D8 -0.00448 0.00000 0.00000 -0.00019 -0.00019 -0.00468 D9 0.04087 0.00006 0.00000 -0.00004 -0.00004 0.04083 D10 3.05072 -0.00002 0.00000 0.00015 0.00015 3.05087 D11 -3.11364 0.00004 0.00000 0.00007 0.00007 -3.11356 D12 -0.10379 -0.00004 0.00000 0.00026 0.00026 -0.10353 D13 -0.02812 -0.00005 0.00000 0.00040 0.00040 -0.02772 D14 2.99102 -0.00011 0.00000 0.00049 0.00049 2.99152 D15 -3.03760 -0.00001 0.00000 0.00022 0.00022 -3.03738 D16 -0.01845 -0.00007 0.00000 0.00030 0.00030 -0.01815 D17 -1.93959 -0.00025 0.00000 -0.00032 -0.00032 -1.93992 D18 -0.09894 -0.00012 0.00000 -0.00031 -0.00031 -0.09925 D19 2.83649 0.00002 0.00000 -0.00050 -0.00050 2.83598 D20 1.06690 -0.00031 0.00000 -0.00013 -0.00013 1.06676 D21 2.90755 -0.00017 0.00000 -0.00012 -0.00012 2.90743 D22 -0.44021 -0.00003 0.00000 -0.00031 -0.00031 -0.44052 D23 0.00146 0.00001 0.00000 -0.00065 -0.00065 0.00082 D24 -3.13689 -0.00001 0.00000 -0.00061 -0.00061 -3.13750 D25 -3.01924 0.00009 0.00000 -0.00073 -0.00073 -3.01997 D26 0.12559 0.00007 0.00000 -0.00070 -0.00070 0.12489 D27 0.45332 0.00003 0.00000 0.00000 0.00000 0.45332 D28 -3.03593 0.00004 0.00000 0.00004 0.00004 -3.03589 D29 -2.81425 -0.00004 0.00000 0.00009 0.00009 -2.81416 D30 -0.02031 -0.00003 0.00000 0.00013 0.00013 -0.02018 D31 0.01476 0.00003 0.00000 0.00050 0.00050 0.01526 D32 -3.13222 0.00000 0.00000 0.00056 0.00056 -3.13166 D33 -3.13022 0.00005 0.00000 0.00047 0.00047 -3.12975 D34 0.00600 0.00002 0.00000 0.00052 0.00052 0.00652 D35 1.76246 0.00001 0.00000 0.00032 0.00032 1.76279 D36 -0.69781 -0.00005 0.00000 -0.00026 -0.00026 -0.69807 D37 -2.86755 -0.00005 0.00000 -0.00019 -0.00019 -2.86774 D38 1.44588 -0.00002 0.00000 -0.00025 -0.00025 1.44563 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001696 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-2.730134D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4473 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4566 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0903 -DE/DX = 0.0 ! ! R6 R(3,4) 1.457 -DE/DX = -0.0001 ! ! R7 R(3,14) 1.3749 -DE/DX = -0.0002 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,17) 1.3736 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3546 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.09 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4552 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0111 -DE/DX = -0.0001 ! ! R15 R(12,13) 1.4236 -DE/DX = 0.0 ! ! R16 R(12,17) 2.4 -DE/DX = -0.0049 ! ! R17 R(14,15) 1.084 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0856 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0809 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1636 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8669 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.9683 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.643 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.2747 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0781 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.2554 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.5169 -DE/DX = 0.0002 ! ! A9 A(4,3,14) 120.7881 -DE/DX = -0.0002 ! ! A10 A(3,4,5) 117.5239 -DE/DX = 0.0 ! ! A11 A(3,4,17) 121.6561 -DE/DX = -0.0001 ! ! A12 A(5,4,17) 120.4436 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.5712 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0547 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3738 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8057 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6999 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4937 -DE/DX = 0.0 ! ! A19 A(12,11,14) 122.6977 -DE/DX = -0.0005 ! ! A20 A(11,12,13) 131.0373 -DE/DX = 0.0 ! ! A21 A(3,14,11) 99.1508 -DE/DX = -0.0004 ! ! A22 A(3,14,15) 121.94 -DE/DX = 0.0 ! ! A23 A(3,14,16) 123.517 -DE/DX = 0.0 ! ! A24 A(11,14,15) 98.0029 -DE/DX = 0.0003 ! ! A25 A(11,14,16) 81.9403 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.6027 -DE/DX = 0.0 ! ! A27 A(4,17,18) 123.1692 -DE/DX = 0.0 ! ! A28 A(4,17,19) 121.541 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.6137 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4588 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.3121 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.9441 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.2849 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1664 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.8695 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4461 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.257 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 2.3418 -DE/DX = 0.0001 ! ! D10 D(1,2,3,14) 174.7935 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.3983 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -5.9465 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.6113 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) 171.373 -DE/DX = -0.0001 ! ! D15 D(14,3,4,5) -174.0417 -DE/DX = 0.0 ! ! D16 D(14,3,4,17) -1.0574 -DE/DX = -0.0001 ! ! D17 D(2,3,14,11) -111.1305 -DE/DX = -0.0003 ! ! D18 D(2,3,14,15) -5.6686 -DE/DX = -0.0001 ! ! D19 D(2,3,14,16) 162.5187 -DE/DX = 0.0 ! ! D20 D(4,3,14,11) 61.1287 -DE/DX = -0.0003 ! ! D21 D(4,3,14,15) 166.5906 -DE/DX = -0.0002 ! ! D22 D(4,3,14,16) -25.2221 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0839 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.7304 -DE/DX = 0.0 ! ! D25 D(17,4,5,6) -172.9896 -DE/DX = 0.0001 ! ! D26 D(17,4,5,9) 7.196 -DE/DX = 0.0001 ! ! D27 D(3,4,17,18) 25.9733 -DE/DX = 0.0 ! ! D28 D(3,4,17,19) -173.946 -DE/DX = 0.0 ! ! D29 D(5,4,17,18) -161.2444 -DE/DX = 0.0 ! ! D30 D(5,4,17,19) -1.1636 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8455 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.4629 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.3482 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.3435 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) 100.9817 -DE/DX = 0.0 ! ! D36 D(12,11,14,3) -39.9819 -DE/DX = 0.0 ! ! D37 D(12,11,14,15) -164.2987 -DE/DX = -0.0001 ! ! D38 D(12,11,14,16) 82.843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819729 0.495835 0.022040 2 6 0 -1.760318 1.401418 -0.339667 3 6 0 -2.893669 1.033007 -1.177245 4 6 0 -3.027321 -0.359914 -1.583278 5 6 0 -1.989567 -1.291855 -1.149867 6 6 0 -0.939874 -0.884301 -0.396891 7 1 0 0.036794 0.770600 0.633199 8 1 0 -1.693655 2.443178 -0.024969 9 1 0 -2.094673 -2.330297 -1.461477 10 1 0 -0.161595 -1.579160 -0.081383 11 8 0 -5.385159 1.091589 -0.400616 12 16 0 -5.600953 -0.347149 -0.367448 13 8 0 -5.271054 -1.319256 0.618858 14 6 0 -3.890239 1.942174 -1.442794 15 1 0 -3.915527 2.918842 -0.973173 16 1 0 -4.600164 1.832745 -2.256733 17 6 0 -4.152966 -0.819730 -2.222172 18 1 0 -4.797646 -0.185331 -2.814886 19 1 0 -4.292296 -1.869979 -2.436448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354850 0.000000 3 C 2.455212 1.456622 0.000000 4 C 2.860562 2.500831 1.457037 0.000000 5 C 2.436744 2.821825 2.494621 1.460580 0.000000 6 C 1.447313 2.429180 2.846461 2.457627 1.354595 7 H 1.087493 2.138693 3.454587 3.947104 3.396937 8 H 2.134971 1.090295 2.180906 3.473373 3.911960 9 H 3.437053 3.911004 3.468573 2.183364 1.089271 10 H 2.179321 3.392119 3.935551 3.457548 2.136746 11 O 4.623496 3.638569 2.610385 3.010806 4.215712 12 S 4.870568 4.220040 3.144836 2.846400 3.814022 13 O 4.844073 4.543799 3.796194 3.286956 3.727908 14 C 3.696711 2.458836 1.374865 2.462514 3.762619 15 H 4.055289 2.710873 2.154579 3.451286 4.633628 16 H 4.612139 3.453392 2.171866 2.781211 4.219419 17 C 4.228199 3.768566 2.471910 1.373569 2.460292 18 H 4.933150 4.227275 2.791299 2.163652 3.447027 19 H 4.868261 4.637828 3.459636 2.146709 2.700385 6 7 8 9 10 6 C 0.000000 7 H 2.180290 0.000000 8 H 3.432001 2.495026 0.000000 9 H 2.134903 4.306551 5.001043 0.000000 10 H 1.089996 2.464013 4.304601 2.491116 0.000000 11 O 4.864640 5.528958 3.949064 4.864363 5.875409 12 S 4.692021 5.833940 4.813543 4.174179 5.584470 13 O 4.469906 5.704468 5.231463 3.929299 5.163764 14 C 4.217527 4.593900 2.661995 4.634481 5.306225 15 H 4.863179 4.776631 2.462125 5.577401 5.926155 16 H 4.923320 5.566079 3.714996 4.923499 6.006176 17 C 3.695914 5.313791 4.639232 2.664027 4.592468 18 H 4.606264 6.014558 4.932288 3.706570 5.559476 19 H 4.045997 5.927597 5.583143 2.447857 4.763780 11 12 13 14 15 11 O 0.000000 12 S 1.455209 0.000000 13 O 2.620023 1.423596 0.000000 14 C 2.011073 3.053508 4.098047 0.000000 15 H 2.413813 3.724817 4.725832 1.084003 0.000000 16 H 2.147254 3.053345 4.319054 1.085571 1.815450 17 C 2.913676 2.400000 3.093719 2.881764 3.948834 18 H 2.793635 2.580976 3.646985 2.689294 3.715633 19 H 3.756308 2.883115 3.255174 3.959988 5.021547 16 17 18 19 16 H 0.000000 17 C 2.690131 0.000000 18 H 2.103133 1.081381 0.000000 19 H 3.719845 1.080903 1.799065 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.753862 0.221542 -0.792439 2 6 0 -1.875032 1.209856 -0.498307 3 6 0 -0.730650 0.980469 0.373197 4 6 0 -0.515972 -0.364780 0.890086 5 6 0 -1.489342 -1.391067 0.525971 6 6 0 -2.553599 -1.110806 -0.263802 7 1 0 -3.618742 0.392992 -1.429016 8 1 0 -2.002235 2.217163 -0.895666 9 1 0 -1.323941 -2.392921 0.920230 10 1 0 -3.283950 -1.875684 -0.527696 11 8 0 1.761096 1.132461 -0.389829 12 16 0 2.065536 -0.288107 -0.306546 13 8 0 1.807345 -1.354101 -1.214083 14 6 0 0.204916 1.968207 0.571550 15 1 0 0.175244 2.904191 0.025550 16 1 0 0.911005 1.968202 1.396111 17 6 0 0.628597 -0.701355 1.570800 18 1 0 1.226211 0.017043 2.114994 19 1 0 0.829980 -1.720547 1.869200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6522340 0.8072423 0.6938587 ********************************************************************** 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 -- -1.16920 -1.09747 -1.08438 -1.01351 -0.98698 Alpha occ. eigenvalues -- -0.90063 -0.84434 -0.77137 -0.74972 -0.71337 Alpha occ. eigenvalues -- -0.63120 -0.60895 -0.58903 -0.56775 -0.54557 Alpha occ. eigenvalues -- -0.53561 -0.52479 -0.51737 -0.50974 -0.49449 Alpha occ. eigenvalues -- -0.47803 -0.45340 -0.44391 -0.43190 -0.42716 Alpha occ. eigenvalues -- -0.39709 -0.37497 -0.34286 -0.30824 Alpha virt. eigenvalues -- -0.03055 -0.01357 0.01970 0.03316 0.04575 Alpha virt. eigenvalues -- 0.09472 0.10306 0.14401 0.14584 0.16248 Alpha virt. eigenvalues -- 0.17222 0.18426 0.18891 0.19555 0.20844 Alpha virt. eigenvalues -- 0.20986 0.21251 0.21596 0.21693 0.22543 Alpha virt. eigenvalues -- 0.22775 0.22922 0.23648 0.28032 0.29007 Alpha virt. eigenvalues -- 0.29558 0.30178 0.33179 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16920 -1.09747 -1.08438 -1.01351 -0.98698 1 1 C 1S 0.01258 -0.23152 -0.22331 0.36286 0.18663 2 1PX 0.00731 -0.07830 -0.06564 0.03537 0.05486 3 1PY -0.00054 0.00521 0.00966 -0.05187 0.13149 4 1PZ 0.00429 -0.05390 -0.04746 0.03975 -0.00200 5 2 C 1S 0.02054 -0.26432 -0.21974 0.13769 0.38545 6 1PX 0.00935 -0.02909 -0.00011 -0.13589 0.02642 7 1PY -0.00702 0.07706 0.07301 -0.10406 0.01027 8 1PZ 0.00599 -0.04193 -0.02430 -0.05837 0.01559 9 3 C 1S 0.06180 -0.34888 -0.19793 -0.28494 0.27864 10 1PX 0.02253 -0.00090 0.05250 -0.16786 -0.03306 11 1PY -0.01643 0.04946 0.04822 -0.04316 0.19430 12 1PZ 0.00362 0.00419 0.01580 -0.08508 -0.09106 13 4 C 1S 0.08452 -0.34029 -0.21443 -0.26431 -0.32070 14 1PX 0.03073 0.02265 0.05323 -0.15067 -0.03522 15 1PY 0.00670 -0.03912 -0.00064 -0.08095 0.18390 16 1PZ -0.00867 0.03780 0.03586 -0.06118 -0.06001 17 5 C 1S 0.03073 -0.25684 -0.22789 0.15659 -0.36454 18 1PX 0.01302 -0.00142 0.01626 -0.15080 -0.04527 19 1PY 0.01313 -0.09133 -0.07017 0.00078 -0.01874 20 1PZ 0.00071 0.02596 0.03106 -0.09775 -0.02319 21 6 C 1S 0.01444 -0.23360 -0.22885 0.37698 -0.14774 22 1PX 0.00816 -0.06692 -0.05712 0.01944 -0.08323 23 1PY 0.00433 -0.05872 -0.05255 0.06457 0.08467 24 1PZ 0.00328 -0.02728 -0.02281 -0.00506 -0.08003 25 7 H 1S 0.00243 -0.06517 -0.06638 0.13724 0.07517 26 8 H 1S 0.00584 -0.08321 -0.06685 0.03158 0.17886 27 9 H 1S 0.01092 -0.07775 -0.07005 0.04082 -0.16724 28 10 H 1S 0.00294 -0.06642 -0.06883 0.14427 -0.06003 29 11 O 1S 0.38531 -0.32059 0.54346 0.14400 0.02971 30 1PX 0.02369 0.00770 0.04530 0.06592 -0.02867 31 1PY -0.22986 0.07902 -0.16758 -0.06603 0.02056 32 1PZ -0.00566 -0.03918 0.02224 -0.03764 0.00599 33 12 S 1S 0.62373 0.02778 0.07527 0.03935 -0.00935 34 1PX -0.12206 0.02808 -0.00928 0.03354 0.01439 35 1PY 0.00693 -0.25687 0.36481 0.08123 -0.00095 36 1PZ -0.18703 -0.12439 0.08769 -0.04474 -0.04251 37 1D 0 -0.02151 0.01950 -0.03369 -0.01128 -0.00013 38 1D+1 0.01214 0.00976 -0.00671 0.00386 0.00400 39 1D-1 0.05806 0.03769 -0.03982 -0.00508 0.00734 40 1D+2 -0.07986 0.00189 -0.02784 -0.01910 -0.00352 41 1D-2 -0.00323 0.02201 -0.03001 -0.00453 -0.00163 42 13 O 1S 0.49247 0.37021 -0.39309 -0.03017 0.05512 43 1PX 0.03293 0.03351 -0.02631 0.00776 0.00784 44 1PY 0.22246 0.08437 -0.06470 0.00868 0.01193 45 1PZ 0.16025 0.08041 -0.08425 -0.01292 -0.00129 46 14 C 1S 0.04111 -0.20362 -0.04929 -0.35125 0.30619 47 1PX 0.00166 0.04223 0.05599 0.04971 -0.08581 48 1PY -0.02939 0.08123 0.01997 0.08285 -0.02247 49 1PZ -0.00302 0.01260 0.00154 -0.01341 -0.04193 50 15 H 1S 0.00981 -0.06866 -0.01691 -0.12378 0.14505 51 16 H 1S 0.02416 -0.08593 -0.00176 -0.15613 0.09384 52 17 C 1S 0.08399 -0.17055 -0.07077 -0.29853 -0.31392 53 1PX 0.00204 0.07010 0.05312 0.06643 0.09888 54 1PY 0.01562 -0.04123 0.00182 -0.05867 0.02119 55 1PZ -0.04000 0.04621 0.02501 0.04137 0.04532 56 18 H 1S 0.03982 -0.07232 -0.01096 -0.13665 -0.09872 57 19 H 1S 0.02928 -0.05178 -0.02946 -0.10083 -0.14218 6 7 8 9 10 O O O O O Eigenvalues -- -0.90063 -0.84434 -0.77137 -0.74972 -0.71337 1 1 C 1S -0.24974 0.31402 0.09630 -0.15427 -0.20183 2 1PX -0.04518 -0.12391 -0.07237 0.04334 0.06928 3 1PY -0.20748 -0.14026 -0.22913 -0.03947 -0.10430 4 1PZ 0.03071 -0.04319 0.02110 0.04110 0.07931 5 2 C 1S -0.30342 -0.16403 -0.28179 0.08464 0.10884 6 1PX 0.13272 -0.15329 0.05582 0.12653 0.20182 7 1PY 0.06021 -0.04006 -0.16879 0.08337 0.08400 8 1PZ 0.06872 -0.09631 0.09128 0.06364 0.11379 9 3 C 1S 0.09302 -0.21143 0.23003 0.10968 0.17550 10 1PX 0.14426 0.17389 0.08752 -0.06571 -0.12018 11 1PY 0.13863 0.12813 -0.25059 0.10132 0.04398 12 1PZ 0.04586 0.07048 0.14092 -0.06640 -0.09875 13 4 C 1S -0.14626 -0.17175 0.18533 -0.17057 -0.14280 14 1PX -0.14109 0.22373 0.00182 0.04961 0.10347 15 1PY 0.02236 -0.01575 0.31352 0.05593 0.13715 16 1PZ -0.08333 0.13514 -0.08034 -0.01314 0.04931 17 5 C 1S 0.27657 -0.20325 -0.30024 -0.01149 -0.13418 18 1PX -0.16738 -0.11289 -0.02512 -0.14054 -0.19760 19 1PY -0.04884 -0.06637 0.18189 -0.07816 -0.05596 20 1PZ -0.09350 -0.06155 -0.06685 -0.07798 -0.11205 21 6 C 1S 0.31191 0.26313 0.11617 0.12660 0.20506 22 1PX 0.07307 -0.16490 -0.13284 0.00422 -0.05527 23 1PY -0.14463 0.06504 0.14197 -0.11418 -0.13192 24 1PZ 0.09251 -0.13104 -0.12897 0.03479 0.00377 25 7 H 1S -0.12004 0.19986 0.04972 -0.10844 -0.16428 26 8 H 1S -0.12683 -0.06245 -0.24640 0.06189 0.05757 27 9 H 1S 0.11533 -0.07635 -0.25244 0.00818 -0.07214 28 10 H 1S 0.15636 0.17440 0.06507 0.09825 0.17309 29 11 O 1S 0.05694 -0.03839 -0.07884 -0.43790 0.25615 30 1PX -0.04750 -0.05491 0.01525 0.08249 -0.00902 31 1PY 0.04856 0.04105 -0.06470 -0.27200 0.12906 32 1PZ 0.01839 0.06272 -0.01181 0.00683 -0.03988 33 12 S 1S -0.04357 0.02240 0.03837 0.43982 -0.27602 34 1PX 0.01164 -0.03032 -0.00436 0.02011 -0.01978 35 1PY -0.00167 -0.03864 0.01739 0.00628 0.00137 36 1PZ -0.04561 0.07176 -0.01290 0.08304 -0.00133 37 1D 0 0.00003 0.00722 -0.00230 -0.00012 0.00057 38 1D+1 0.00430 -0.00488 0.00021 -0.00452 -0.00092 39 1D-1 0.00880 0.00415 -0.00173 -0.01367 -0.00268 40 1D+2 -0.00166 0.01053 0.00059 0.00610 -0.00620 41 1D-2 -0.00219 0.00081 -0.00230 -0.00040 0.00125 42 13 O 1S 0.06693 -0.00741 -0.04568 -0.42178 0.27721 43 1PX 0.00512 -0.00853 0.00172 0.03599 -0.03471 44 1PY 0.00366 -0.00885 0.02006 0.14697 -0.13444 45 1PZ -0.01016 0.01988 0.00431 0.14727 -0.10646 46 14 C 1S 0.37398 0.26213 -0.14996 -0.07083 -0.21941 47 1PX -0.01064 0.09707 -0.04777 -0.14184 -0.11459 48 1PY 0.00427 0.05603 -0.17872 -0.04070 -0.12144 49 1PZ -0.00187 0.05447 0.04629 -0.01351 -0.08525 50 15 H 1S 0.17318 0.13043 -0.17625 -0.05150 -0.14010 51 16 H 1S 0.16117 0.18965 -0.07486 -0.09092 -0.17830 52 17 C 1S -0.32516 0.32976 -0.16236 0.09391 0.24527 53 1PX 0.03290 0.09006 -0.05716 0.15571 0.12330 54 1PY 0.00073 0.01842 0.14691 -0.00128 0.00037 55 1PZ 0.01358 0.05916 -0.07664 0.03000 0.13398 56 18 H 1S -0.13119 0.21374 -0.06802 0.10318 0.18746 57 19 H 1S -0.14441 0.16152 -0.17602 0.06887 0.15344 11 12 13 14 15 O O O O O Eigenvalues -- -0.63120 -0.60895 -0.58903 -0.56775 -0.54557 1 1 C 1S -0.04298 -0.02887 -0.19100 -0.02346 -0.00429 2 1PX 0.30150 0.02572 0.12996 -0.02428 -0.09756 3 1PY -0.00535 0.30260 -0.03412 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0.00000 0.06898 38 1D+1 0.00000 0.00000 0.01750 39 1D-1 0.00000 0.00000 0.00000 0.13732 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.17838 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.07601 42 13 O 1S 0.00000 1.87417 43 1PX 0.00000 0.00000 1.63837 44 1PY 0.00000 0.00000 0.00000 1.47995 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.61529 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.13750 47 1PX 0.00000 0.92200 48 1PY 0.00000 0.00000 1.02307 49 1PZ 0.00000 0.00000 0.00000 0.99329 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.85400 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.85284 52 17 C 1S 0.00000 1.12685 53 1PX 0.00000 0.00000 1.09724 54 1PY 0.00000 0.00000 0.00000 1.16681 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.14417 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82984 57 19 H 1S 0.00000 0.82813 Gross orbital populations: 1 1 1 C 1S 1.10541 2 1PX 1.06240 3 1PY 0.98804 4 1PZ 1.05975 5 2 C 1S 1.10826 6 1PX 0.96018 7 1PY 1.04505 8 1PZ 0.95827 9 3 C 1S 1.08677 10 1PX 1.01311 11 1PY 0.99364 12 1PZ 1.07395 13 4 C 1S 1.08838 14 1PX 0.90102 15 1PY 0.92992 16 1PZ 0.88436 17 5 C 1S 1.11256 18 1PX 1.01267 19 1PY 1.06862 20 1PZ 1.05153 21 6 C 1S 1.10794 22 1PX 0.99766 23 1PY 1.00571 24 1PZ 0.94669 25 7 H 1S 0.84700 26 8 H 1S 0.85859 27 9 H 1S 0.83939 28 10 H 1S 0.85868 29 11 O 1S 1.88420 30 1PX 1.61424 31 1PY 1.42711 32 1PZ 1.70596 33 12 S 1S 1.87995 34 1PX 0.83216 35 1PY 0.77671 36 1PZ 0.85241 37 1D 0 0.06898 38 1D+1 0.01750 39 1D-1 0.13732 40 1D+2 0.17838 41 1D-2 0.07601 42 13 O 1S 1.87417 43 1PX 1.63837 44 1PY 1.47995 45 1PZ 1.61529 46 14 C 1S 1.13750 47 1PX 0.92200 48 1PY 1.02307 49 1PZ 0.99329 50 15 H 1S 0.85400 51 16 H 1S 0.85284 52 17 C 1S 1.12685 53 1PX 1.09724 54 1PY 1.16681 55 1PZ 1.14417 56 18 H 1S 0.82984 57 19 H 1S 0.82813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.215600 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.071761 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167464 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.803677 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245386 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058002 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847004 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858590 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839387 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858683 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.631503 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.819429 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.607774 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.075860 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853996 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852844 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.535066 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829838 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.828134 Mulliken charges: 1 1 C -0.215600 2 C -0.071761 3 C -0.167464 4 C 0.196323 5 C -0.245386 6 C -0.058002 7 H 0.152996 8 H 0.141410 9 H 0.160613 10 H 0.141317 11 O -0.631503 12 S 1.180571 13 O -0.607774 14 C -0.075860 15 H 0.146004 16 H 0.147156 17 C -0.535066 18 H 0.170162 19 H 0.171866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062604 2 C 0.069648 3 C -0.167464 4 C 0.196323 5 C -0.084773 6 C 0.083315 11 O -0.631503 12 S 1.180571 13 O -0.607774 14 C 0.217299 17 C -0.193039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0174 Y= 1.4902 Z= 2.2676 Tot= 2.7135 N-N= 3.411401777060D+02 E-N=-6.108653352658D+02 KE=-3.439901143696D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169204 -0.906635 2 O -1.097468 -1.031743 3 O -1.084385 -0.946342 4 O -1.013508 -1.015037 5 O -0.986985 -1.004328 6 O -0.900630 -0.910010 7 O -0.844337 -0.861636 8 O -0.771367 -0.776918 9 O -0.749721 -0.652995 10 O -0.713367 -0.690223 11 O -0.631198 -0.622692 12 O -0.608950 -0.580541 13 O -0.589035 -0.605931 14 O -0.567754 -0.456644 15 O -0.545568 -0.405565 16 O -0.535615 -0.429712 17 O -0.524794 -0.526150 18 O -0.517372 -0.449682 19 O -0.509743 -0.516486 20 O -0.494486 -0.485101 21 O -0.478034 -0.439491 22 O -0.453395 -0.431395 23 O -0.443907 -0.347888 24 O -0.431899 -0.406848 25 O -0.427156 -0.315312 26 O -0.397088 -0.383051 27 O -0.374974 -0.370209 28 O -0.342862 -0.288851 29 O -0.308236 -0.342087 30 V -0.030547 -0.297014 31 V -0.013575 -0.160324 32 V 0.019696 -0.126686 33 V 0.033161 -0.274649 34 V 0.045747 -0.211712 35 V 0.094722 -0.197719 36 V 0.103059 -0.074006 37 V 0.144010 -0.216074 38 V 0.145844 -0.210512 39 V 0.162481 -0.227899 40 V 0.172216 -0.198404 41 V 0.184263 -0.222980 42 V 0.188911 -0.202913 43 V 0.195552 -0.213350 44 V 0.208436 -0.225942 45 V 0.209864 -0.233164 46 V 0.212515 -0.259105 47 V 0.215956 -0.240718 48 V 0.216932 -0.243032 49 V 0.225427 -0.220750 50 V 0.227749 -0.215530 51 V 0.229216 -0.233975 52 V 0.236478 -0.245209 53 V 0.280323 -0.062655 54 V 0.290065 -0.120883 55 V 0.295575 -0.097546 56 V 0.301776 -0.102385 57 V 0.331788 -0.038998 Total kinetic energy from orbitals=-3.439901143696D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C8H8O2S1|FM1914|08-Feb-201 7|0||# opt=(calcfc,ts,modredundant) freq pm6 geom=connectivity integra l=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.81972 88821,0.4958353822,0.0220399963|C,-1.760317796,1.4014181003,-0.3396665 857|C,-2.8936685442,1.0330074755,-1.1772449068|C,-3.0273205696,-0.3599 14014,-1.5832784488|C,-1.9895666194,-1.2918549022,-1.1498668456|C,-0.9 398735375,-0.8843012633,-0.3968910855|H,0.036793561,0.770600437,0.6331 99091|H,-1.6936548875,2.4431781285,-0.0249693884|H,-2.0946734419,-2.33 02972126,-1.4614766207|H,-0.1615945035,-1.5791597544,-0.0813829756|O,- 5.3851591414,1.0915890803,-0.4006158065|S,-5.6009534666,-0.3471490184, -0.3674484147|O,-5.2710538392,-1.3192561108,0.6188582839|C,-3.89023920 53,1.9421738959,-1.4427944998|H,-3.915526729,2.9188415499,-0.973173316 3|H,-4.6001643807,1.832745314,-2.2567327647|C,-4.1529661052,-0.8197297 316,-2.2221717534|H,-4.7976464658,-0.1853312758,-2.8148862097|H,-4.292 295896,-1.8699792305,-2.4364477492||Version=EM64W-G09RevD.01|State=1-A |HF=-0.0050333|RMSD=8.106e-009|RMSF=9.596e-004|Dipole=-0.0353603,0.512 4307,-0.9358775|PG=C01 [X(C8H8O2S1)]||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 23:27:44 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\TS_opt_poduct2_SECONDGO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8197288821,0.4958353822,0.0220399963 C,0,-1.760317796,1.4014181003,-0.3396665857 C,0,-2.8936685442,1.0330074755,-1.1772449068 C,0,-3.0273205696,-0.359914014,-1.5832784488 C,0,-1.9895666194,-1.2918549022,-1.1498668456 C,0,-0.9398735375,-0.8843012633,-0.3968910855 H,0,0.036793561,0.770600437,0.633199091 H,0,-1.6936548875,2.4431781285,-0.0249693884 H,0,-2.0946734419,-2.3302972126,-1.4614766207 H,0,-0.1615945035,-1.5791597544,-0.0813829756 O,0,-5.3851591414,1.0915890803,-0.4006158065 S,0,-5.6009534666,-0.3471490184,-0.3674484147 O,0,-5.2710538392,-1.3192561108,0.6188582839 C,0,-3.8902392053,1.9421738959,-1.4427944998 H,0,-3.915526729,2.9188415499,-0.9731733163 H,0,-4.6001643807,1.832745314,-2.2567327647 C,0,-4.1529661052,-0.8197297316,-2.2221717534 H,0,-4.7976464658,-0.1853312758,-2.8148862097 H,0,-4.292295896,-1.8699792305,-2.4364477492 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4473 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4566 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.457 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3749 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.3736 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3546 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4552 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.0111 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4236 calculate D2E/DX2 analytically ! ! R16 R(12,17) 2.4 frozen, calculate D2E/DX2 analyt! ! R17 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0814 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0809 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1636 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8669 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.9683 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.643 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2747 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0781 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2554 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.5169 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.7881 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5239 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 121.6561 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 120.4436 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5712 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0547 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3738 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8057 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6999 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4937 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 122.6977 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 131.0373 calculate D2E/DX2 analytically ! ! A21 A(3,14,11) 99.1508 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 121.94 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 123.517 calculate D2E/DX2 analytically ! ! A24 A(11,14,15) 98.0029 calculate D2E/DX2 analytically ! ! A25 A(11,14,16) 81.9403 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.6027 calculate D2E/DX2 analytically ! ! A27 A(4,17,18) 123.1692 calculate D2E/DX2 analytically ! ! A28 A(4,17,19) 121.541 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.6137 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4588 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.3121 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.9441 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.2849 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1664 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.8695 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.4461 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.257 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.3418 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 174.7935 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.3983 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) -5.9465 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6113 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) 171.373 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -174.0417 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,17) -1.0574 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,11) -111.1305 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,15) -5.6686 calculate D2E/DX2 analytically ! ! D19 D(2,3,14,16) 162.5187 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,11) 61.1287 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,15) 166.5906 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,16) -25.2221 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0839 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.7304 calculate D2E/DX2 analytically ! ! D25 D(17,4,5,6) -172.9896 calculate D2E/DX2 analytically ! ! D26 D(17,4,5,9) 7.196 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,18) 25.9733 calculate D2E/DX2 analytically ! ! D28 D(3,4,17,19) -173.946 calculate D2E/DX2 analytically ! ! D29 D(5,4,17,18) -161.2444 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,19) -1.1636 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8455 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.4629 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.3482 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.3435 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) 100.9817 calculate D2E/DX2 analytically ! ! D36 D(12,11,14,3) -39.9819 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,15) -164.2987 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) 82.843 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819729 0.495835 0.022040 2 6 0 -1.760318 1.401418 -0.339667 3 6 0 -2.893669 1.033007 -1.177245 4 6 0 -3.027321 -0.359914 -1.583278 5 6 0 -1.989567 -1.291855 -1.149867 6 6 0 -0.939874 -0.884301 -0.396891 7 1 0 0.036794 0.770600 0.633199 8 1 0 -1.693655 2.443178 -0.024969 9 1 0 -2.094673 -2.330297 -1.461477 10 1 0 -0.161595 -1.579160 -0.081383 11 8 0 -5.385159 1.091589 -0.400616 12 16 0 -5.600953 -0.347149 -0.367448 13 8 0 -5.271054 -1.319256 0.618858 14 6 0 -3.890239 1.942174 -1.442794 15 1 0 -3.915527 2.918842 -0.973173 16 1 0 -4.600164 1.832745 -2.256733 17 6 0 -4.152966 -0.819730 -2.222172 18 1 0 -4.797646 -0.185331 -2.814886 19 1 0 -4.292296 -1.869979 -2.436448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354850 0.000000 3 C 2.455212 1.456622 0.000000 4 C 2.860562 2.500831 1.457037 0.000000 5 C 2.436744 2.821825 2.494621 1.460580 0.000000 6 C 1.447313 2.429180 2.846461 2.457627 1.354595 7 H 1.087493 2.138693 3.454587 3.947104 3.396937 8 H 2.134971 1.090295 2.180906 3.473373 3.911960 9 H 3.437053 3.911004 3.468573 2.183364 1.089271 10 H 2.179321 3.392119 3.935551 3.457548 2.136746 11 O 4.623496 3.638569 2.610385 3.010806 4.215712 12 S 4.870568 4.220040 3.144836 2.846400 3.814022 13 O 4.844073 4.543799 3.796194 3.286956 3.727908 14 C 3.696711 2.458836 1.374865 2.462514 3.762619 15 H 4.055289 2.710873 2.154579 3.451286 4.633628 16 H 4.612139 3.453392 2.171866 2.781211 4.219419 17 C 4.228199 3.768566 2.471910 1.373569 2.460292 18 H 4.933150 4.227275 2.791299 2.163652 3.447027 19 H 4.868261 4.637828 3.459636 2.146709 2.700385 6 7 8 9 10 6 C 0.000000 7 H 2.180290 0.000000 8 H 3.432001 2.495026 0.000000 9 H 2.134903 4.306551 5.001043 0.000000 10 H 1.089996 2.464013 4.304601 2.491116 0.000000 11 O 4.864640 5.528958 3.949064 4.864363 5.875409 12 S 4.692021 5.833940 4.813543 4.174179 5.584470 13 O 4.469906 5.704468 5.231463 3.929299 5.163764 14 C 4.217527 4.593900 2.661995 4.634481 5.306225 15 H 4.863179 4.776631 2.462125 5.577401 5.926155 16 H 4.923320 5.566079 3.714996 4.923499 6.006176 17 C 3.695914 5.313791 4.639232 2.664027 4.592468 18 H 4.606264 6.014558 4.932288 3.706570 5.559476 19 H 4.045997 5.927597 5.583143 2.447857 4.763780 11 12 13 14 15 11 O 0.000000 12 S 1.455209 0.000000 13 O 2.620023 1.423596 0.000000 14 C 2.011073 3.053508 4.098047 0.000000 15 H 2.413813 3.724817 4.725832 1.084003 0.000000 16 H 2.147254 3.053345 4.319054 1.085571 1.815450 17 C 2.913676 2.400000 3.093719 2.881764 3.948834 18 H 2.793635 2.580976 3.646985 2.689294 3.715633 19 H 3.756308 2.883115 3.255174 3.959988 5.021547 16 17 18 19 16 H 0.000000 17 C 2.690131 0.000000 18 H 2.103133 1.081381 0.000000 19 H 3.719845 1.080903 1.799065 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.753862 0.221542 -0.792439 2 6 0 -1.875032 1.209856 -0.498307 3 6 0 -0.730650 0.980469 0.373197 4 6 0 -0.515972 -0.364780 0.890086 5 6 0 -1.489342 -1.391067 0.525971 6 6 0 -2.553599 -1.110806 -0.263802 7 1 0 -3.618742 0.392992 -1.429016 8 1 0 -2.002235 2.217163 -0.895666 9 1 0 -1.323941 -2.392921 0.920230 10 1 0 -3.283950 -1.875684 -0.527696 11 8 0 1.761096 1.132461 -0.389829 12 16 0 2.065536 -0.288107 -0.306546 13 8 0 1.807345 -1.354101 -1.214083 14 6 0 0.204916 1.968207 0.571550 15 1 0 0.175244 2.904191 0.025550 16 1 0 0.911005 1.968202 1.396111 17 6 0 0.628597 -0.701355 1.570800 18 1 0 1.226211 0.017043 2.114994 19 1 0 0.829980 -1.720547 1.869200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6522340 0.8072423 0.6938587 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.204045306110 0.418654052754 -1.497493100192 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 -3.543297155188 2.286295707841 -0.941664439519 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 -1.380729014797 1.852817813806 0.705240167047 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 -0.975046402068 -0.689334998060 1.682018345468 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 -2.814448944197 -2.628735251958 0.993940204729 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 -4.825602225745 -2.099119415439 -0.498512992863 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 H7 Shell 7 S 6 bf 25 - 25 -6.838431520766 0.742648090116 -2.700448104772 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 H8 Shell 8 S 6 bf 26 - 26 -3.783675786660 4.189830215056 -1.692563953400 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 H9 Shell 9 S 6 bf 27 - 27 -2.501885323574 -4.521965497160 1.738983338826 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 28 - 28 -6.205766429362 -3.544529890801 -0.997199989312 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 O11 Shell 11 SP 6 bf 29 - 32 3.327988803469 2.140041622176 -0.736670927103 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 S12 Shell 12 SPD 6 bf 33 - 41 3.903297218626 -0.544443698332 -0.579288488595 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 O13 Shell 13 SP 6 bf 42 - 45 3.415386868335 -2.558879176379 -2.294283875972 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 C14 Shell 14 SP 6 bf 46 - 49 0.387234606242 3.719371444046 1.080072301033 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 H15 Shell 15 S 6 bf 50 - 50 0.331162771587 5.488125755242 0.048282056030 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 51 - 51 1.721550595276 3.719362678279 2.638267329598 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 C17 Shell 17 SP 6 bf 52 - 55 1.187875564791 -1.325368589303 2.968382593737 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 H18 Shell 18 S 6 bf 56 - 56 2.317202618004 0.032206867030 3.996758749525 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 H19 Shell 19 S 6 bf 57 - 57 1.568435465473 -3.251363192961 3.532276338981 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 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 341.1401777060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\otherproduct\TS_opt_poduct2_SECONDGO.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) = -0.503334695918E-02 A.U. after 2 cycles NFock= 1 Conv=0.86D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=4.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.63D-02 Max=8.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.69D-02 Max=2.58D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.98D-03 Max=8.53D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.49D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.43D-04 Max=3.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.27D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.44D-05 Max=4.97D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.61D-06 Max=1.05D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.50D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=6.51D-07 Max=4.77D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.32D-07 Max=8.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.20D-09 Max=4.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.23 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 -- -1.16920 -1.09747 -1.08438 -1.01351 -0.98698 Alpha occ. eigenvalues -- -0.90063 -0.84434 -0.77137 -0.74972 -0.71337 Alpha occ. eigenvalues -- -0.63120 -0.60895 -0.58903 -0.56775 -0.54557 Alpha occ. eigenvalues -- -0.53561 -0.52479 -0.51737 -0.50974 -0.49449 Alpha occ. eigenvalues -- -0.47803 -0.45340 -0.44391 -0.43190 -0.42716 Alpha occ. eigenvalues -- -0.39709 -0.37497 -0.34286 -0.30824 Alpha virt. eigenvalues -- -0.03055 -0.01357 0.01970 0.03316 0.04575 Alpha virt. eigenvalues -- 0.09472 0.10306 0.14401 0.14584 0.16248 Alpha virt. eigenvalues -- 0.17222 0.18426 0.18891 0.19555 0.20844 Alpha virt. eigenvalues -- 0.20986 0.21251 0.21596 0.21693 0.22543 Alpha virt. eigenvalues -- 0.22775 0.22922 0.23648 0.28032 0.29007 Alpha virt. eigenvalues -- 0.29558 0.30178 0.33179 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16920 -1.09747 -1.08438 -1.01351 -0.98698 1 1 C 1S 0.01258 -0.23152 -0.22331 0.36286 0.18663 2 1PX 0.00731 -0.07830 -0.06564 0.03537 0.05486 3 1PY -0.00054 0.00521 0.00966 -0.05187 0.13149 4 1PZ 0.00429 -0.05390 -0.04746 0.03975 -0.00200 5 2 C 1S 0.02054 -0.26432 -0.21974 0.13769 0.38545 6 1PX 0.00935 -0.02909 -0.00011 -0.13589 0.02642 7 1PY -0.00702 0.07706 0.07301 -0.10406 0.01027 8 1PZ 0.00599 -0.04193 -0.02430 -0.05837 0.01559 9 3 C 1S 0.06180 -0.34888 -0.19793 -0.28494 0.27864 10 1PX 0.02253 -0.00090 0.05250 -0.16786 -0.03306 11 1PY -0.01643 0.04946 0.04822 -0.04316 0.19430 12 1PZ 0.00362 0.00419 0.01580 -0.08508 -0.09106 13 4 C 1S 0.08452 -0.34029 -0.21443 -0.26431 -0.32070 14 1PX 0.03073 0.02265 0.05323 -0.15067 -0.03522 15 1PY 0.00670 -0.03912 -0.00064 -0.08095 0.18390 16 1PZ -0.00867 0.03780 0.03586 -0.06118 -0.06001 17 5 C 1S 0.03073 -0.25684 -0.22789 0.15659 -0.36454 18 1PX 0.01302 -0.00142 0.01626 -0.15080 -0.04527 19 1PY 0.01313 -0.09133 -0.07017 0.00078 -0.01874 20 1PZ 0.00071 0.02596 0.03106 -0.09775 -0.02319 21 6 C 1S 0.01444 -0.23360 -0.22885 0.37698 -0.14774 22 1PX 0.00816 -0.06692 -0.05712 0.01944 -0.08323 23 1PY 0.00433 -0.05872 -0.05255 0.06457 0.08467 24 1PZ 0.00328 -0.02728 -0.02281 -0.00506 -0.08003 25 7 H 1S 0.00243 -0.06517 -0.06638 0.13724 0.07517 26 8 H 1S 0.00584 -0.08321 -0.06685 0.03158 0.17886 27 9 H 1S 0.01092 -0.07775 -0.07005 0.04082 -0.16724 28 10 H 1S 0.00294 -0.06642 -0.06883 0.14427 -0.06003 29 11 O 1S 0.38531 -0.32059 0.54346 0.14400 0.02971 30 1PX 0.02369 0.00770 0.04530 0.06592 -0.02867 31 1PY -0.22986 0.07902 -0.16758 -0.06603 0.02056 32 1PZ -0.00566 -0.03918 0.02224 -0.03764 0.00599 33 12 S 1S 0.62373 0.02778 0.07527 0.03935 -0.00935 34 1PX -0.12206 0.02808 -0.00928 0.03354 0.01439 35 1PY 0.00693 -0.25687 0.36481 0.08123 -0.00095 36 1PZ -0.18703 -0.12439 0.08769 -0.04474 -0.04251 37 1D 0 -0.02151 0.01950 -0.03369 -0.01128 -0.00013 38 1D+1 0.01214 0.00976 -0.00671 0.00386 0.00400 39 1D-1 0.05806 0.03769 -0.03982 -0.00508 0.00734 40 1D+2 -0.07986 0.00189 -0.02784 -0.01910 -0.00352 41 1D-2 -0.00323 0.02201 -0.03001 -0.00453 -0.00163 42 13 O 1S 0.49247 0.37021 -0.39309 -0.03017 0.05512 43 1PX 0.03293 0.03351 -0.02631 0.00776 0.00784 44 1PY 0.22246 0.08437 -0.06470 0.00868 0.01193 45 1PZ 0.16025 0.08041 -0.08425 -0.01292 -0.00129 46 14 C 1S 0.04111 -0.20362 -0.04929 -0.35125 0.30619 47 1PX 0.00166 0.04223 0.05599 0.04971 -0.08581 48 1PY -0.02939 0.08123 0.01997 0.08285 -0.02247 49 1PZ -0.00302 0.01260 0.00154 -0.01341 -0.04193 50 15 H 1S 0.00981 -0.06866 -0.01691 -0.12378 0.14505 51 16 H 1S 0.02416 -0.08593 -0.00176 -0.15613 0.09384 52 17 C 1S 0.08399 -0.17055 -0.07077 -0.29853 -0.31392 53 1PX 0.00204 0.07010 0.05312 0.06643 0.09888 54 1PY 0.01562 -0.04123 0.00182 -0.05867 0.02119 55 1PZ -0.04000 0.04621 0.02501 0.04137 0.04532 56 18 H 1S 0.03982 -0.07232 -0.01096 -0.13665 -0.09872 57 19 H 1S 0.02928 -0.05178 -0.02946 -0.10083 -0.14218 6 7 8 9 10 O O O O O Eigenvalues -- -0.90063 -0.84434 -0.77137 -0.74972 -0.71337 1 1 C 1S -0.24974 0.31402 0.09630 -0.15427 -0.20183 2 1PX -0.04518 -0.12391 -0.07237 0.04334 0.06928 3 1PY -0.20748 -0.14026 -0.22913 -0.03947 -0.10430 4 1PZ 0.03071 -0.04319 0.02110 0.04110 0.07931 5 2 C 1S -0.30342 -0.16403 -0.28179 0.08464 0.10884 6 1PX 0.13272 -0.15329 0.05582 0.12653 0.20182 7 1PY 0.06021 -0.04006 -0.16879 0.08337 0.08400 8 1PZ 0.06872 -0.09631 0.09128 0.06364 0.11379 9 3 C 1S 0.09302 -0.21143 0.23003 0.10968 0.17550 10 1PX 0.14426 0.17389 0.08752 -0.06571 -0.12018 11 1PY 0.13863 0.12813 -0.25059 0.10132 0.04398 12 1PZ 0.04586 0.07048 0.14092 -0.06640 -0.09875 13 4 C 1S -0.14626 -0.17175 0.18533 -0.17057 -0.14280 14 1PX -0.14109 0.22373 0.00182 0.04961 0.10347 15 1PY 0.02236 -0.01575 0.31352 0.05593 0.13715 16 1PZ -0.08333 0.13514 -0.08034 -0.01314 0.04931 17 5 C 1S 0.27657 -0.20325 -0.30024 -0.01149 -0.13418 18 1PX -0.16738 -0.11289 -0.02512 -0.14054 -0.19760 19 1PY -0.04884 -0.06637 0.18189 -0.07816 -0.05596 20 1PZ -0.09350 -0.06155 -0.06685 -0.07798 -0.11205 21 6 C 1S 0.31191 0.26313 0.11617 0.12660 0.20506 22 1PX 0.07307 -0.16490 -0.13284 0.00422 -0.05527 23 1PY -0.14463 0.06504 0.14197 -0.11418 -0.13192 24 1PZ 0.09251 -0.13104 -0.12897 0.03479 0.00377 25 7 H 1S -0.12004 0.19986 0.04972 -0.10844 -0.16428 26 8 H 1S -0.12683 -0.06245 -0.24640 0.06189 0.05757 27 9 H 1S 0.11533 -0.07635 -0.25244 0.00818 -0.07214 28 10 H 1S 0.15636 0.17440 0.06507 0.09825 0.17309 29 11 O 1S 0.05694 -0.03839 -0.07884 -0.43790 0.25615 30 1PX -0.04750 -0.05491 0.01525 0.08249 -0.00902 31 1PY 0.04856 0.04105 -0.06470 -0.27200 0.12906 32 1PZ 0.01839 0.06272 -0.01181 0.00683 -0.03988 33 12 S 1S -0.04357 0.02240 0.03837 0.43982 -0.27602 34 1PX 0.01164 -0.03032 -0.00436 0.02011 -0.01978 35 1PY -0.00167 -0.03864 0.01739 0.00628 0.00137 36 1PZ -0.04561 0.07176 -0.01290 0.08304 -0.00133 37 1D 0 0.00003 0.00722 -0.00230 -0.00012 0.00057 38 1D+1 0.00430 -0.00488 0.00021 -0.00452 -0.00092 39 1D-1 0.00880 0.00415 -0.00173 -0.01367 -0.00268 40 1D+2 -0.00166 0.01053 0.00059 0.00610 -0.00620 41 1D-2 -0.00219 0.00081 -0.00230 -0.00040 0.00125 42 13 O 1S 0.06693 -0.00741 -0.04568 -0.42178 0.27721 43 1PX 0.00512 -0.00853 0.00172 0.03599 -0.03471 44 1PY 0.00366 -0.00885 0.02006 0.14697 -0.13444 45 1PZ -0.01016 0.01988 0.00431 0.14727 -0.10646 46 14 C 1S 0.37398 0.26213 -0.14996 -0.07083 -0.21941 47 1PX -0.01064 0.09707 -0.04777 -0.14184 -0.11459 48 1PY 0.00427 0.05603 -0.17872 -0.04070 -0.12144 49 1PZ -0.00187 0.05447 0.04629 -0.01351 -0.08525 50 15 H 1S 0.17318 0.13043 -0.17625 -0.05150 -0.14010 51 16 H 1S 0.16117 0.18965 -0.07486 -0.09092 -0.17830 52 17 C 1S -0.32516 0.32976 -0.16236 0.09391 0.24527 53 1PX 0.03290 0.09006 -0.05716 0.15571 0.12330 54 1PY 0.00073 0.01842 0.14691 -0.00128 0.00037 55 1PZ 0.01358 0.05916 -0.07664 0.03000 0.13398 56 18 H 1S -0.13119 0.21374 -0.06802 0.10318 0.18746 57 19 H 1S -0.14441 0.16152 -0.17602 0.06887 0.15344 11 12 13 14 15 O O O O O Eigenvalues -- -0.63120 -0.60895 -0.58903 -0.56775 -0.54557 1 1 C 1S -0.04298 -0.02887 -0.19100 -0.02346 -0.00429 2 1PX 0.30150 0.02572 0.12996 -0.02428 -0.09756 3 1PY -0.00535 0.30260 -0.03412 0.03612 0.04567 4 1PZ 0.20768 -0.07234 0.08680 0.05913 -0.04871 5 2 C 1S -0.00105 0.08343 0.17256 0.01875 0.00521 6 1PX -0.01822 -0.23014 0.00160 -0.08418 0.02572 7 1PY -0.27147 0.04073 0.20536 0.06076 -0.00271 8 1PZ 0.07434 -0.16594 -0.07795 0.05396 0.05445 9 3 C 1S -0.09252 -0.02378 -0.20752 -0.01800 0.07912 10 1PX -0.12737 0.16263 -0.10949 -0.11960 -0.07991 11 1PY -0.15407 -0.16902 -0.14211 0.02396 -0.10800 12 1PZ -0.02864 0.16902 -0.06422 0.21258 0.03967 13 4 C 1S -0.10171 -0.02989 0.20265 0.05994 0.01455 14 1PX -0.14366 0.08913 0.15879 -0.09020 -0.10138 15 1PY 0.06149 0.26499 -0.03228 0.06779 0.10464 16 1PZ -0.10028 -0.00790 0.05780 0.19213 -0.00162 17 5 C 1S -0.00913 0.07988 -0.18011 -0.01398 0.00238 18 1PX -0.10312 -0.20140 -0.04043 -0.07256 0.01803 19 1PY 0.22827 -0.19406 0.18186 0.05787 -0.07577 20 1PZ -0.12949 -0.07377 -0.09964 0.06462 0.08382 21 6 C 1S -0.03394 -0.02658 0.18331 0.02145 -0.02799 22 1PX 0.26326 0.10559 -0.11227 -0.03891 -0.11231 23 1PY 0.21083 -0.25238 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0.00000 0.06898 38 1D+1 0.00000 0.00000 0.01750 39 1D-1 0.00000 0.00000 0.00000 0.13732 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.17838 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.07601 42 13 O 1S 0.00000 1.87417 43 1PX 0.00000 0.00000 1.63837 44 1PY 0.00000 0.00000 0.00000 1.47995 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.61529 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.13750 47 1PX 0.00000 0.92200 48 1PY 0.00000 0.00000 1.02307 49 1PZ 0.00000 0.00000 0.00000 0.99329 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.85400 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.85284 52 17 C 1S 0.00000 1.12685 53 1PX 0.00000 0.00000 1.09724 54 1PY 0.00000 0.00000 0.00000 1.16681 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.14417 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82984 57 19 H 1S 0.00000 0.82813 Gross orbital populations: 1 1 1 C 1S 1.10541 2 1PX 1.06240 3 1PY 0.98804 4 1PZ 1.05975 5 2 C 1S 1.10826 6 1PX 0.96018 7 1PY 1.04505 8 1PZ 0.95827 9 3 C 1S 1.08677 10 1PX 1.01311 11 1PY 0.99364 12 1PZ 1.07395 13 4 C 1S 1.08838 14 1PX 0.90102 15 1PY 0.92992 16 1PZ 0.88436 17 5 C 1S 1.11256 18 1PX 1.01267 19 1PY 1.06862 20 1PZ 1.05153 21 6 C 1S 1.10794 22 1PX 0.99766 23 1PY 1.00571 24 1PZ 0.94669 25 7 H 1S 0.84700 26 8 H 1S 0.85859 27 9 H 1S 0.83939 28 10 H 1S 0.85868 29 11 O 1S 1.88420 30 1PX 1.61424 31 1PY 1.42711 32 1PZ 1.70596 33 12 S 1S 1.87995 34 1PX 0.83216 35 1PY 0.77671 36 1PZ 0.85241 37 1D 0 0.06898 38 1D+1 0.01750 39 1D-1 0.13732 40 1D+2 0.17838 41 1D-2 0.07601 42 13 O 1S 1.87417 43 1PX 1.63837 44 1PY 1.47995 45 1PZ 1.61529 46 14 C 1S 1.13750 47 1PX 0.92200 48 1PY 1.02307 49 1PZ 0.99329 50 15 H 1S 0.85400 51 16 H 1S 0.85284 52 17 C 1S 1.12685 53 1PX 1.09724 54 1PY 1.16681 55 1PZ 1.14417 56 18 H 1S 0.82984 57 19 H 1S 0.82813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.215600 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.071761 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167464 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.803677 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245386 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058002 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847004 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858590 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839387 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858683 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.631503 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.819429 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.607774 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.075860 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853996 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852844 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.535066 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829838 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.828134 Mulliken charges: 1 1 C -0.215600 2 C -0.071761 3 C -0.167464 4 C 0.196323 5 C -0.245386 6 C -0.058002 7 H 0.152996 8 H 0.141410 9 H 0.160613 10 H 0.141317 11 O -0.631503 12 S 1.180571 13 O -0.607774 14 C -0.075860 15 H 0.146004 16 H 0.147156 17 C -0.535066 18 H 0.170162 19 H 0.171866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062604 2 C 0.069648 3 C -0.167464 4 C 0.196323 5 C -0.084773 6 C 0.083315 11 O -0.631503 12 S 1.180571 13 O -0.607774 14 C 0.217299 17 C -0.193039 APT charges: 1 1 C -0.409353 2 C 0.027122 3 C -0.438946 4 C 0.427988 5 C -0.376431 6 C 0.096331 7 H 0.194513 8 H 0.157704 9 H 0.180902 10 H 0.170427 11 O -0.558436 12 S 1.108689 13 O -0.587307 14 C 0.111044 15 H 0.181495 16 H 0.126275 17 C -0.816009 18 H 0.183016 19 H 0.220943 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.214840 2 C 0.184826 3 C -0.438946 4 C 0.427988 5 C -0.195529 6 C 0.266758 11 O -0.558436 12 S 1.108689 13 O -0.587307 14 C 0.418814 17 C -0.412050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0174 Y= 1.4902 Z= 2.2676 Tot= 2.7135 N-N= 3.411401777060D+02 E-N=-6.108653352710D+02 KE=-3.439901143705D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169204 -0.906635 2 O -1.097468 -1.031743 3 O -1.084385 -0.946342 4 O -1.013508 -1.015037 5 O -0.986985 -1.004328 6 O -0.900630 -0.910010 7 O -0.844337 -0.861636 8 O -0.771367 -0.776918 9 O -0.749721 -0.652995 10 O -0.713367 -0.690223 11 O -0.631198 -0.622692 12 O -0.608950 -0.580541 13 O -0.589035 -0.605931 14 O -0.567754 -0.456644 15 O -0.545568 -0.405565 16 O -0.535615 -0.429712 17 O -0.524794 -0.526150 18 O -0.517372 -0.449682 19 O -0.509743 -0.516486 20 O -0.494486 -0.485101 21 O -0.478034 -0.439491 22 O -0.453395 -0.431395 23 O -0.443907 -0.347888 24 O -0.431899 -0.406848 25 O -0.427156 -0.315312 26 O -0.397088 -0.383051 27 O -0.374974 -0.370209 28 O -0.342862 -0.288851 29 O -0.308236 -0.342087 30 V -0.030547 -0.297014 31 V -0.013575 -0.160324 32 V 0.019696 -0.126686 33 V 0.033161 -0.274649 34 V 0.045747 -0.211712 35 V 0.094722 -0.197719 36 V 0.103059 -0.074006 37 V 0.144010 -0.216074 38 V 0.145844 -0.210512 39 V 0.162481 -0.227899 40 V 0.172216 -0.198404 41 V 0.184263 -0.222980 42 V 0.188911 -0.202913 43 V 0.195552 -0.213350 44 V 0.208436 -0.225942 45 V 0.209864 -0.233164 46 V 0.212515 -0.259105 47 V 0.215956 -0.240718 48 V 0.216932 -0.243032 49 V 0.225427 -0.220750 50 V 0.227749 -0.215530 51 V 0.229216 -0.233975 52 V 0.236478 -0.245209 53 V 0.280323 -0.062655 54 V 0.290065 -0.120883 55 V 0.295575 -0.097546 56 V 0.301776 -0.102385 57 V 0.331788 -0.038998 Total kinetic energy from orbitals=-3.439901143705D+01 Exact polarizability: 130.699 1.980 124.194 17.365 -3.360 63.795 Approx polarizability: 99.882 4.622 122.661 18.484 2.124 53.927 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 --- -399.1656 -0.2897 -0.0430 -0.0106 2.1312 16.0720 Low frequencies --- 20.4635 65.0686 83.5050 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 49.8362729 14.9449203 44.2759464 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 -- -399.1655 64.9760 83.4593 Red. masses -- 7.9131 7.7376 5.1634 Frc consts -- 0.7429 0.0192 0.0212 IR Inten -- 30.7980 1.7020 0.1192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.21 0.12 0.18 -0.04 -0.02 -0.02 2 6 -0.04 0.00 -0.03 -0.16 0.09 0.14 0.07 -0.07 -0.16 3 6 -0.02 0.08 0.05 -0.06 0.01 -0.02 0.01 -0.06 -0.08 4 6 0.00 -0.02 0.07 -0.03 -0.02 -0.10 -0.06 -0.04 0.00 5 6 -0.02 -0.02 -0.02 -0.04 0.00 -0.14 -0.20 0.02 0.18 6 6 0.01 -0.03 0.00 -0.13 0.06 0.01 -0.21 0.04 0.20 7 1 0.00 -0.03 -0.03 -0.30 0.18 0.32 -0.01 -0.02 -0.06 8 1 -0.03 0.00 -0.03 -0.21 0.12 0.24 0.20 -0.12 -0.32 9 1 -0.01 -0.02 -0.02 0.03 -0.05 -0.27 -0.31 0.06 0.33 10 1 0.00 -0.01 -0.02 -0.14 0.08 0.01 -0.33 0.10 0.36 11 8 0.31 -0.12 -0.17 -0.08 -0.03 -0.14 0.08 0.03 0.12 12 16 0.09 0.00 -0.13 0.10 0.02 0.03 0.08 0.02 -0.01 13 8 0.03 -0.04 -0.02 0.44 -0.16 0.15 0.17 0.14 -0.16 14 6 -0.36 0.18 0.25 -0.02 -0.02 -0.06 0.00 -0.06 -0.03 15 1 -0.38 0.23 0.35 -0.04 -0.01 -0.04 0.04 -0.07 -0.04 16 1 0.08 -0.04 -0.15 0.04 -0.05 -0.11 -0.09 -0.04 0.05 17 6 -0.23 -0.01 0.27 -0.03 -0.04 -0.11 -0.05 -0.08 -0.04 18 1 0.05 0.01 -0.08 -0.07 -0.06 -0.04 0.01 -0.10 -0.09 19 1 -0.18 0.00 0.27 -0.02 -0.06 -0.16 -0.09 -0.08 -0.02 4 5 6 A A A Frequencies -- 121.4106 172.8586 215.0621 Red. masses -- 6.7751 8.8361 4.6902 Frc consts -- 0.0588 0.1556 0.1278 IR Inten -- 3.3521 1.7963 28.6672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.01 0.17 0.02 -0.04 -0.02 -0.04 0.04 0.09 2 6 -0.16 -0.01 0.02 -0.11 0.05 0.09 0.03 -0.01 0.05 3 6 -0.02 0.01 -0.14 -0.08 0.11 0.06 0.08 -0.08 -0.04 4 6 0.04 0.02 -0.14 -0.03 0.14 0.10 -0.05 -0.05 0.08 5 6 0.09 -0.03 -0.15 0.07 0.07 0.05 0.00 -0.06 -0.06 6 6 -0.04 -0.04 0.04 0.14 -0.04 -0.08 0.01 -0.02 -0.07 7 1 -0.34 0.00 0.36 0.02 -0.10 -0.04 -0.11 0.11 0.21 8 1 -0.24 0.00 0.06 -0.24 0.07 0.18 0.03 0.01 0.11 9 1 0.24 -0.06 -0.28 0.12 0.09 0.09 0.02 -0.09 -0.17 10 1 -0.03 -0.07 0.07 0.27 -0.12 -0.20 0.06 -0.02 -0.19 11 8 0.29 -0.02 0.18 -0.07 -0.16 0.16 0.01 0.06 -0.08 12 16 0.10 -0.07 0.11 -0.10 -0.18 0.03 0.00 0.06 -0.01 13 8 -0.20 0.11 -0.04 0.30 0.06 -0.38 0.00 0.10 -0.05 14 6 -0.06 0.04 -0.17 -0.03 0.11 -0.08 0.19 -0.14 -0.18 15 1 -0.06 0.01 -0.23 0.00 0.03 -0.21 0.22 -0.19 -0.27 16 1 -0.05 0.09 -0.18 -0.03 0.19 -0.08 0.11 -0.05 -0.11 17 6 0.02 0.08 -0.08 -0.02 0.17 0.10 -0.21 -0.02 0.33 18 1 -0.07 0.12 -0.03 0.00 0.21 0.03 -0.17 0.02 0.22 19 1 0.03 0.09 -0.02 -0.04 0.20 0.20 -0.25 0.01 0.44 7 8 9 A A A Frequencies -- 245.3240 290.8787 302.8512 Red. masses -- 4.0282 12.6977 9.4939 Frc consts -- 0.1428 0.6330 0.5130 IR Inten -- 2.5127 91.0236 33.7410 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.11 -0.05 -0.02 0.03 -0.05 0.04 0.00 2 6 -0.14 0.04 0.17 -0.06 0.00 0.01 0.01 0.02 -0.10 3 6 -0.09 0.01 0.10 -0.02 0.01 -0.05 -0.07 -0.01 -0.01 4 6 -0.10 0.02 0.10 -0.05 0.05 0.03 0.00 0.01 0.00 5 6 -0.15 0.04 0.16 -0.01 0.01 0.01 0.04 0.01 -0.07 6 6 0.04 -0.04 -0.13 0.03 -0.04 -0.06 -0.03 0.06 0.03 7 1 0.12 -0.06 -0.24 -0.11 -0.01 0.12 -0.06 0.03 0.01 8 1 -0.28 0.10 0.38 -0.13 0.02 0.07 0.11 -0.01 -0.20 9 1 -0.28 0.10 0.34 0.02 0.02 0.03 0.10 -0.02 -0.19 10 1 0.14 -0.09 -0.29 0.11 -0.08 -0.15 -0.05 0.06 0.07 11 8 0.07 0.00 -0.04 0.06 0.10 0.55 -0.42 -0.17 0.06 12 16 0.14 0.01 -0.01 -0.01 0.08 -0.36 0.34 -0.05 -0.05 13 8 -0.07 0.03 0.02 0.06 -0.33 0.18 -0.16 0.05 -0.05 14 6 0.04 -0.05 -0.11 0.08 -0.05 -0.04 -0.03 -0.06 0.12 15 1 0.06 -0.11 -0.22 0.22 -0.10 -0.13 0.08 -0.03 0.18 16 1 0.08 0.00 -0.15 -0.20 0.02 0.21 -0.15 -0.15 0.23 17 6 0.01 -0.03 -0.09 -0.06 0.11 0.06 -0.02 0.18 0.12 18 1 0.05 -0.08 -0.09 0.05 0.17 -0.16 -0.07 0.33 -0.03 19 1 0.02 -0.06 -0.18 -0.04 0.15 0.15 0.03 0.26 0.32 10 11 12 A A A Frequencies -- 351.9880 421.2591 437.6275 Red. masses -- 2.7610 2.6709 2.5475 Frc consts -- 0.2015 0.2793 0.2875 IR Inten -- 15.9678 3.7995 6.7803 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.04 -0.08 0.09 0.09 -0.08 -0.11 2 6 0.05 -0.01 0.00 -0.03 -0.01 -0.08 -0.07 0.01 0.07 3 6 0.04 0.01 0.03 0.01 0.14 -0.09 -0.07 0.10 0.10 4 6 0.06 0.01 0.04 -0.05 0.15 -0.02 -0.01 0.05 -0.05 5 6 0.04 0.03 -0.01 0.03 0.06 0.05 0.09 -0.02 -0.12 6 6 0.02 0.03 0.02 0.06 -0.10 -0.01 -0.10 -0.01 0.15 7 1 0.02 0.03 0.02 -0.15 -0.10 0.23 0.31 -0.19 -0.43 8 1 0.07 -0.02 -0.03 -0.12 -0.06 -0.16 -0.12 0.00 0.05 9 1 0.04 0.01 -0.05 0.13 0.10 0.12 0.22 -0.04 -0.22 10 1 0.02 0.02 0.02 0.19 -0.19 -0.11 -0.30 0.07 0.48 11 8 -0.10 -0.03 0.07 -0.02 -0.01 -0.02 0.02 0.01 0.01 12 16 0.03 0.01 -0.01 0.02 0.00 0.01 0.01 0.00 -0.01 13 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 14 6 -0.10 0.17 -0.16 0.11 0.01 0.09 0.09 -0.01 -0.02 15 1 -0.26 0.05 -0.37 0.32 0.10 0.25 0.16 -0.02 -0.04 16 1 -0.05 0.46 -0.21 0.03 -0.23 0.18 0.12 -0.06 -0.04 17 6 -0.02 -0.23 0.04 -0.12 -0.11 -0.05 -0.08 -0.01 0.02 18 1 0.12 -0.43 0.12 0.05 -0.35 0.06 -0.12 -0.08 0.14 19 1 -0.18 -0.32 -0.15 -0.35 -0.21 -0.21 -0.11 -0.05 -0.09 13 14 15 A A A Frequencies -- 449.6789 493.1334 558.8065 Red. masses -- 2.8721 4.8874 6.7597 Frc consts -- 0.3422 0.7003 1.2436 IR Inten -- 9.4519 1.1669 1.7588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.07 -0.16 0.05 -0.14 0.23 0.11 0.12 2 6 0.10 -0.06 -0.10 -0.16 0.03 -0.11 -0.01 0.34 -0.11 3 6 -0.11 0.04 0.20 -0.17 -0.08 -0.05 -0.15 -0.03 -0.07 4 6 -0.15 0.05 0.20 0.14 0.04 0.14 -0.14 -0.06 -0.05 5 6 0.02 -0.02 -0.07 0.14 0.15 0.01 0.10 -0.31 0.14 6 6 -0.02 -0.01 -0.02 0.10 0.17 0.05 0.23 0.07 0.15 7 1 -0.04 0.05 0.07 -0.16 -0.11 -0.17 0.16 -0.15 0.12 8 1 0.35 -0.17 -0.46 -0.05 0.05 -0.08 0.00 0.31 -0.12 9 1 0.23 -0.11 -0.39 0.09 0.09 -0.10 0.13 -0.31 0.08 10 1 0.09 -0.05 -0.19 0.17 0.06 0.16 0.10 0.23 0.01 11 8 0.06 0.01 -0.03 0.04 0.02 -0.01 0.00 -0.01 0.01 12 16 0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 13 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 14 6 0.01 -0.02 -0.02 -0.07 -0.22 -0.01 -0.11 -0.11 -0.08 15 1 0.10 -0.14 -0.24 0.12 -0.17 0.07 -0.06 -0.12 -0.11 16 1 -0.02 0.10 0.00 -0.14 -0.39 0.07 -0.13 -0.12 -0.07 17 6 0.03 0.04 -0.08 0.13 -0.12 0.12 -0.13 -0.02 -0.10 18 1 0.00 0.01 -0.01 0.25 -0.31 0.22 -0.13 -0.02 -0.10 19 1 0.16 0.00 -0.27 -0.01 -0.20 -0.05 -0.11 -0.03 -0.14 16 17 18 A A A Frequencies -- 706.4339 719.2801 746.1849 Red. masses -- 1.7174 1.4420 1.1081 Frc consts -- 0.5050 0.4395 0.3635 IR Inten -- 0.4093 27.8255 6.0521 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 -0.03 0.01 0.03 0.01 0.00 -0.01 2 6 -0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 3 6 0.09 -0.04 -0.12 -0.07 0.04 0.10 -0.03 0.01 0.03 4 6 -0.08 0.03 0.15 0.06 -0.02 -0.10 0.02 -0.01 -0.03 5 6 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.01 0.00 -0.02 6 6 -0.04 0.01 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 7 1 0.11 -0.04 -0.16 0.07 -0.05 -0.11 -0.07 0.03 0.11 8 1 -0.10 0.05 0.16 0.20 -0.09 -0.31 -0.07 0.03 0.10 9 1 0.27 -0.13 -0.44 -0.02 0.01 0.04 -0.06 0.03 0.09 10 1 0.03 -0.02 -0.07 0.10 -0.05 -0.14 -0.07 0.03 0.10 11 8 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.03 12 16 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 14 6 -0.01 0.02 0.00 0.03 -0.03 -0.04 -0.02 0.01 0.05 15 1 -0.04 0.08 0.12 -0.15 0.07 0.13 0.39 -0.26 -0.45 16 1 -0.01 -0.04 0.01 0.25 -0.10 -0.22 -0.39 0.23 0.35 17 6 0.02 -0.02 -0.06 0.00 -0.03 -0.02 0.00 -0.02 -0.01 18 1 0.40 -0.02 -0.47 0.26 0.04 -0.38 0.17 0.01 -0.22 19 1 -0.23 0.04 0.33 -0.31 0.07 0.53 -0.17 0.03 0.28 19 20 21 A A A Frequencies -- 811.9407 822.5565 848.6602 Red. masses -- 1.2820 5.8042 2.9396 Frc consts -- 0.4979 2.3138 1.2474 IR Inten -- 31.5801 3.4551 60.1806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.27 -0.06 0.20 0.06 -0.02 0.02 2 6 -0.03 0.02 0.05 0.02 0.23 -0.05 0.08 -0.05 0.06 3 6 0.02 -0.02 -0.04 -0.10 -0.02 -0.06 -0.03 -0.11 0.02 4 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.05 0.08 -0.04 5 6 -0.03 0.02 0.05 -0.09 0.17 -0.12 0.05 0.12 0.00 6 6 -0.03 0.01 0.04 -0.23 -0.25 -0.08 0.02 0.02 0.00 7 1 0.33 -0.14 -0.47 0.28 0.05 0.17 0.00 0.12 0.14 8 1 0.17 -0.07 -0.24 -0.08 0.16 -0.15 0.08 -0.01 0.17 9 1 0.14 -0.06 -0.21 0.02 0.22 0.01 0.13 0.14 0.01 10 1 0.28 -0.13 -0.42 -0.27 -0.15 -0.14 0.02 -0.02 0.13 11 8 0.01 0.03 -0.01 0.00 -0.03 0.01 0.00 0.20 -0.03 12 16 0.01 -0.01 0.00 -0.01 0.01 0.00 0.04 -0.05 0.02 13 8 0.00 -0.02 -0.02 0.00 0.02 0.01 -0.01 -0.11 -0.08 14 6 -0.01 0.02 0.02 -0.11 -0.11 -0.06 -0.06 -0.09 0.01 15 1 0.13 -0.05 -0.12 0.01 -0.06 0.03 -0.56 -0.02 0.13 16 1 -0.22 0.09 0.19 -0.13 -0.30 -0.04 -0.13 0.15 0.05 17 6 0.00 0.00 0.02 0.14 0.00 0.09 -0.06 0.05 -0.05 18 1 -0.17 0.01 0.19 0.29 -0.15 0.12 -0.11 -0.13 0.20 19 1 0.05 -0.01 -0.04 0.07 -0.06 -0.02 -0.52 0.00 0.12 22 23 24 A A A Frequencies -- 883.8623 896.3372 948.3481 Red. masses -- 4.5324 1.5201 1.5132 Frc consts -- 2.0862 0.7196 0.8018 IR Inten -- 44.6576 4.5425 3.9742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 -0.04 0.02 0.06 -0.05 0.02 0.00 2 6 -0.09 0.11 -0.12 -0.04 0.01 0.08 -0.02 0.04 -0.08 3 6 -0.03 0.12 0.02 0.03 -0.02 -0.06 0.02 -0.01 0.00 4 6 0.02 -0.08 0.08 -0.04 0.02 0.07 0.02 0.02 -0.01 5 6 -0.07 -0.16 0.02 0.06 -0.05 -0.09 -0.01 -0.08 -0.02 6 6 -0.04 -0.04 -0.03 0.04 -0.01 -0.06 -0.04 -0.02 0.02 7 1 -0.22 -0.08 0.18 0.21 -0.07 -0.31 0.04 -0.11 -0.15 8 1 -0.24 0.08 -0.12 0.28 -0.12 -0.37 -0.17 0.09 0.12 9 1 -0.12 -0.22 -0.13 -0.35 0.12 0.50 -0.10 -0.04 0.11 10 1 -0.20 0.09 -0.01 -0.21 0.11 0.28 0.03 -0.02 -0.18 11 8 -0.02 0.25 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 12 16 0.04 -0.06 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 -0.02 -0.15 -0.11 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.09 0.15 -0.01 -0.01 0.02 -0.01 0.06 -0.04 0.09 15 1 0.07 0.33 0.30 0.04 0.05 0.06 -0.32 -0.19 -0.21 16 1 -0.04 0.05 0.12 -0.09 -0.03 0.07 0.25 0.46 -0.12 17 6 0.14 -0.10 0.09 0.01 0.02 0.00 0.04 0.09 0.03 18 1 -0.06 0.03 0.17 0.15 -0.07 -0.06 0.33 -0.29 0.14 19 1 0.19 0.01 0.38 -0.06 -0.02 -0.05 -0.28 -0.07 -0.18 25 26 27 A A A Frequencies -- 959.4191 961.8822 984.7109 Red. masses -- 1.5469 1.5260 1.6799 Frc consts -- 0.8390 0.8318 0.9597 IR Inten -- 3.2916 2.4764 2.2815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.07 -0.02 0.02 0.05 0.07 -0.03 -0.10 2 6 0.01 0.03 -0.09 0.10 -0.08 -0.05 -0.05 0.03 0.06 3 6 0.01 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 4 6 -0.04 -0.01 0.04 0.01 0.00 0.00 -0.01 0.00 0.02 5 6 0.06 0.08 -0.06 0.03 -0.06 -0.05 0.06 -0.01 -0.09 6 6 0.00 0.00 0.02 -0.04 0.04 0.05 -0.08 0.04 0.13 7 1 0.16 -0.19 -0.24 0.18 0.04 -0.22 -0.27 0.10 0.40 8 1 -0.26 0.11 0.22 -0.23 0.09 0.47 0.16 -0.07 -0.25 9 1 -0.08 0.16 0.24 -0.21 0.03 0.24 -0.21 0.11 0.33 10 1 0.13 -0.12 0.00 0.16 -0.02 -0.33 0.36 -0.17 -0.50 11 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.02 -0.03 0.04 -0.04 0.03 -0.08 0.01 0.00 0.01 15 1 -0.18 -0.09 -0.09 0.24 0.17 0.19 -0.04 -0.01 -0.01 16 1 0.14 0.20 -0.08 -0.14 -0.38 0.04 0.00 0.05 0.01 17 6 -0.04 -0.11 -0.03 0.01 0.03 0.01 -0.01 -0.01 0.00 18 1 -0.32 0.34 -0.23 0.16 -0.11 0.01 0.02 0.05 -0.10 19 1 0.38 0.08 0.21 -0.12 -0.03 -0.07 0.08 0.00 -0.03 28 29 30 A A A Frequencies -- 1025.5325 1065.1816 1107.4055 Red. masses -- 1.3534 1.3109 1.7877 Frc consts -- 0.8387 0.8763 1.2917 IR Inten -- 119.5286 4.9218 5.3534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 0.12 -0.09 2 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.03 0.02 4 6 -0.03 0.01 0.05 0.00 0.00 0.01 0.01 0.04 0.00 5 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.03 -0.05 0.03 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.05 -0.16 0.02 7 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.02 0.32 -0.11 8 1 -0.02 0.01 0.00 0.03 -0.02 -0.01 0.47 0.23 0.27 9 1 -0.08 0.00 0.08 0.00 0.00 -0.01 0.51 0.13 0.31 10 1 0.00 0.01 -0.05 0.00 0.00 0.00 0.06 -0.27 0.12 11 8 0.02 -0.06 0.00 -0.03 0.05 0.02 0.00 0.00 0.00 12 16 0.00 0.01 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 13 8 0.01 0.03 0.03 -0.01 -0.05 -0.04 0.00 -0.01 0.00 14 6 0.00 0.02 0.01 -0.08 0.02 0.07 -0.01 0.01 -0.01 15 1 0.02 0.02 0.01 0.42 -0.23 -0.40 0.05 0.02 0.03 16 1 0.01 -0.01 0.00 0.53 -0.31 -0.45 -0.03 -0.04 0.01 17 6 0.09 -0.01 -0.09 0.00 0.01 -0.01 0.00 -0.02 -0.01 18 1 -0.46 -0.04 0.56 -0.03 -0.01 0.05 -0.05 0.03 -0.01 19 1 -0.40 0.06 0.52 -0.06 0.00 0.03 0.05 0.01 0.04 31 32 33 A A A Frequencies -- 1167.8921 1185.8769 1194.6198 Red. masses -- 1.3528 11.8851 1.0589 Frc consts -- 1.0871 9.8476 0.8904 IR Inten -- 6.8249 202.2732 1.8738 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.03 -0.01 -0.03 0.01 0.01 0.01 0.00 3 6 -0.04 0.05 -0.05 0.01 0.04 0.01 -0.02 0.03 -0.02 4 6 0.02 0.08 0.00 0.01 0.02 0.01 -0.01 -0.04 0.00 5 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 6 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.15 0.53 -0.06 0.05 0.20 -0.02 0.17 0.62 -0.07 8 1 -0.27 -0.16 -0.14 -0.19 -0.09 -0.10 -0.25 -0.07 -0.15 9 1 0.28 0.05 0.17 0.07 0.03 0.08 -0.23 -0.10 -0.13 10 1 -0.29 0.40 -0.31 -0.10 0.15 -0.11 0.32 -0.43 0.34 11 8 0.00 0.01 0.00 0.06 -0.30 0.02 0.00 0.00 0.00 12 16 0.00 -0.02 -0.01 0.01 0.36 0.17 0.00 0.00 0.00 13 8 0.00 0.02 0.02 -0.10 -0.41 -0.35 0.00 0.00 0.00 14 6 0.00 -0.04 0.02 0.05 -0.08 -0.05 0.01 0.00 0.01 15 1 -0.15 -0.09 -0.08 -0.22 0.05 0.17 -0.03 0.00 -0.01 16 1 0.02 0.05 -0.02 -0.30 0.19 0.23 0.01 0.04 0.00 17 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.01 0.01 0.00 18 1 -0.04 0.05 -0.02 -0.02 0.02 -0.02 0.02 -0.03 0.02 19 1 0.17 0.02 0.09 0.01 0.03 0.12 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1273.4773 1310.0146 1321.3731 Red. masses -- 1.3195 1.1646 1.1861 Frc consts -- 1.2608 1.1776 1.2201 IR Inten -- 1.4516 20.0321 28.9022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.01 -0.05 0.02 2 6 0.01 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.01 3 6 0.05 -0.06 0.06 0.02 -0.05 0.03 -0.05 -0.02 -0.02 4 6 -0.04 -0.10 0.00 0.04 -0.03 0.03 -0.04 -0.05 -0.01 5 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.03 0.00 7 1 -0.04 -0.09 0.00 0.05 0.20 -0.03 0.07 0.17 0.00 8 1 -0.54 -0.17 -0.32 -0.07 0.00 -0.04 0.20 0.07 0.12 9 1 0.57 0.24 0.31 -0.06 -0.02 -0.04 0.10 0.06 0.05 10 1 0.05 -0.05 0.05 -0.14 0.16 -0.14 -0.03 0.08 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.02 -0.02 0.00 15 1 0.10 0.05 0.03 0.23 0.10 0.16 0.45 0.20 0.33 16 1 -0.01 -0.08 0.01 0.05 0.19 -0.04 0.15 0.56 -0.15 17 6 0.00 0.03 0.00 0.02 0.00 0.01 -0.02 0.01 -0.01 18 1 0.09 -0.11 0.06 -0.27 0.43 -0.25 0.15 -0.24 0.12 19 1 -0.07 0.00 -0.02 -0.51 -0.21 -0.34 0.19 0.09 0.13 37 38 39 A A A Frequencies -- 1361.1372 1382.8011 1450.2941 Red. masses -- 1.9385 1.9538 6.5168 Frc consts -- 2.1160 2.2011 8.0761 IR Inten -- 5.5542 13.1980 15.3572 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.03 0.13 -0.06 0.05 -0.16 0.08 2 6 0.09 -0.04 0.08 0.05 0.02 0.02 -0.21 0.03 -0.16 3 6 -0.07 0.05 -0.07 0.07 -0.06 0.06 0.22 -0.24 0.22 4 6 0.05 0.10 0.01 0.04 0.09 0.00 0.13 0.34 -0.01 5 6 -0.08 -0.10 -0.03 0.05 0.02 0.03 -0.18 -0.16 -0.07 6 6 -0.04 0.06 -0.04 0.01 -0.14 0.04 0.02 0.18 -0.04 7 1 -0.10 -0.42 0.06 -0.09 -0.14 -0.02 0.17 0.40 0.00 8 1 -0.15 -0.11 -0.07 -0.45 -0.14 -0.26 0.03 0.05 0.01 9 1 0.17 0.01 0.11 -0.43 -0.17 -0.23 0.07 -0.01 0.05 10 1 0.24 -0.32 0.25 -0.13 0.08 -0.11 0.25 -0.20 0.23 11 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 -0.08 0.00 -0.06 -0.06 -0.03 -0.04 0.00 -0.03 15 1 0.23 0.07 0.21 0.25 0.06 0.18 0.21 0.04 0.11 16 1 0.08 0.41 -0.12 0.00 0.17 -0.06 -0.03 -0.11 0.01 17 6 0.05 -0.04 0.03 -0.07 0.01 -0.05 -0.06 -0.02 -0.03 18 1 -0.14 0.25 -0.11 0.04 -0.18 0.10 -0.05 0.03 -0.02 19 1 -0.13 -0.10 -0.10 0.25 0.15 0.16 0.22 0.11 0.10 40 41 42 A A A Frequencies -- 1563.1497 1642.4764 1654.4390 Red. masses -- 8.1875 9.6343 9.8748 Frc consts -- 11.7869 15.3132 15.9250 IR Inten -- 116.1115 90.9256 15.7791 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.02 0.12 0.16 0.03 0.20 0.37 0.03 2 6 -0.14 -0.09 -0.06 -0.06 -0.11 -0.01 -0.25 -0.27 -0.08 3 6 0.26 0.41 0.02 -0.35 -0.26 -0.13 -0.05 -0.07 0.00 4 6 0.25 -0.22 0.20 0.42 -0.07 0.26 -0.22 0.03 -0.13 5 6 -0.15 0.01 -0.09 -0.06 -0.02 -0.03 -0.29 0.10 -0.22 6 6 0.09 -0.02 0.06 -0.02 -0.02 -0.01 0.31 -0.20 0.27 7 1 0.07 0.09 0.01 0.06 -0.07 0.07 0.16 0.12 0.08 8 1 0.23 0.04 0.12 -0.06 -0.09 0.00 -0.01 -0.17 0.05 9 1 0.21 0.12 0.09 0.11 0.05 0.05 -0.08 0.15 -0.09 10 1 0.07 0.00 0.04 0.06 -0.10 0.06 0.18 0.05 0.11 11 8 -0.04 0.07 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 -0.03 0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 -0.15 -0.27 -0.07 0.24 0.26 0.07 0.06 0.07 0.02 15 1 -0.09 -0.16 0.06 -0.07 0.12 -0.12 0.01 0.03 -0.02 16 1 -0.25 0.09 0.01 0.16 -0.04 0.11 0.05 -0.01 0.03 17 6 -0.16 0.10 -0.17 -0.30 0.09 -0.21 0.18 -0.04 0.12 18 1 -0.14 -0.13 0.15 -0.15 -0.15 -0.02 0.10 0.08 0.03 19 1 -0.14 0.10 0.01 0.01 0.18 0.00 -0.01 -0.10 0.00 43 44 45 A A A Frequencies -- 1732.8755 2706.8747 2721.5489 Red. masses -- 9.6200 1.0960 1.0954 Frc consts -- 17.0200 4.7315 4.7801 IR Inten -- 41.8450 38.8255 48.5890 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.30 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 -0.27 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.37 -0.03 0.25 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.34 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 -0.23 0.11 -0.01 0.00 -0.01 0.01 0.00 0.00 8 1 0.09 -0.13 0.10 0.00 -0.04 0.02 0.00 0.01 0.00 9 1 -0.05 -0.18 0.03 0.00 0.00 0.00 -0.01 0.07 -0.03 10 1 0.00 -0.26 0.08 0.00 0.00 0.00 -0.02 -0.02 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.02 0.00 0.04 -0.04 0.07 0.00 0.00 0.00 15 1 0.01 -0.02 0.01 0.02 0.52 -0.27 0.00 0.00 0.00 16 1 -0.01 0.00 0.02 -0.53 -0.04 -0.60 0.00 0.00 0.00 17 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.03 0.08 0.02 18 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.46 -0.49 -0.42 19 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.15 -0.55 0.19 46 47 48 A A A Frequencies -- 2744.8920 2747.8889 2757.1073 Red. masses -- 1.0702 1.0698 1.0718 Frc consts -- 4.7508 4.7592 4.8003 IR Inten -- 57.9481 48.7063 68.3556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 0.00 -0.05 0.02 0.00 -0.05 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.02 0.00 7 1 0.29 -0.06 0.22 0.09 -0.02 0.07 -0.38 0.07 -0.28 8 1 -0.07 0.58 -0.23 -0.08 0.63 -0.25 -0.01 0.11 -0.04 9 1 -0.06 0.36 -0.14 0.05 -0.32 0.13 -0.12 0.70 -0.28 10 1 -0.37 -0.38 -0.14 0.42 0.43 0.15 0.24 0.25 0.09 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.04 0.02 0.00 -0.12 0.07 16 1 -0.03 0.00 -0.03 -0.04 0.00 -0.05 -0.07 0.00 -0.08 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.07 0.05 19 1 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.06 0.02 49 50 51 A A A Frequencies -- 2759.3790 2766.2902 2779.6593 Red. masses -- 1.0552 1.0768 1.0524 Frc consts -- 4.7339 4.8548 4.7910 IR Inten -- 208.4773 181.3073 151.6614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.05 0.01 -0.04 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 0.01 0.00 6 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 7 1 0.09 -0.02 0.06 0.62 -0.12 0.45 -0.06 0.01 -0.05 8 1 0.00 0.01 0.00 0.04 -0.30 0.12 -0.01 0.05 -0.02 9 1 -0.03 0.18 -0.07 -0.04 0.26 -0.10 0.02 -0.12 0.05 10 1 0.13 0.14 0.05 0.24 0.25 0.09 -0.06 -0.06 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.05 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 15 1 -0.02 0.66 -0.38 0.00 -0.15 0.09 0.00 0.10 -0.06 16 1 0.36 0.00 0.44 -0.08 0.00 -0.09 0.05 0.00 0.06 17 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.03 -0.04 18 1 -0.02 -0.03 -0.02 0.07 0.08 0.06 0.32 0.39 0.29 19 1 -0.01 0.06 -0.02 0.03 -0.13 0.04 0.15 -0.73 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1092.303642235.687092601.02112 X 0.99946 0.01477 0.02949 Y -0.01363 0.99917 -0.03832 Z -0.03003 0.03789 0.99883 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07929 0.03874 0.03330 Rotational constants (GHZ): 1.65223 0.80724 0.69386 1 imaginary frequencies ignored. Zero-point vibrational energy 346445.2 (Joules/Mol) 82.80239 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.49 120.08 174.68 248.70 309.43 (Kelvin) 352.97 418.51 435.73 506.43 606.10 629.65 646.99 709.51 804.00 1016.40 1034.88 1073.59 1168.20 1183.47 1221.03 1271.68 1289.63 1364.46 1380.39 1383.93 1416.78 1475.51 1532.56 1593.31 1680.33 1706.21 1718.79 1832.25 1884.82 1901.16 1958.37 1989.54 2086.65 2249.02 2363.15 2380.37 2493.22 3894.58 3915.70 3949.28 3953.59 3966.86 3970.13 3980.07 3999.30 Zero-point correction= 0.131954 (Hartree/Particle) Thermal correction to Energy= 0.142148 Thermal correction to Enthalpy= 0.143092 Thermal correction to Gibbs Free Energy= 0.095944 Sum of electronic and zero-point Energies= 0.126921 Sum of electronic and thermal Energies= 0.137115 Sum of electronic and thermal Enthalpies= 0.138059 Sum of electronic and thermal Free Energies= 0.090911 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.199 38.190 99.231 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.231 Vibrational 87.422 32.228 27.736 Vibration 1 0.597 1.971 4.300 Vibration 2 0.600 1.961 3.808 Vibration 3 0.609 1.931 3.078 Vibration 4 0.626 1.876 2.404 Vibration 5 0.645 1.818 2.000 Vibration 6 0.660 1.771 1.764 Vibration 7 0.687 1.691 1.469 Vibration 8 0.694 1.668 1.401 Vibration 9 0.729 1.571 1.157 Vibration 10 0.784 1.424 0.888 Vibration 11 0.798 1.388 0.834 Vibration 12 0.809 1.362 0.797 Vibration 13 0.849 1.265 0.676 Vibration 14 0.914 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.739467D-44 -44.131081 -101.615570 Total V=0 0.365949D+17 16.563421 38.138686 Vib (Bot) 0.957434D-58 -58.018891 -133.593434 Vib (Bot) 1 0.317622D+01 0.501911 1.155693 Vib (Bot) 2 0.246624D+01 0.392036 0.902696 Vib (Bot) 3 0.168264D+01 0.225991 0.520364 Vib (Bot) 4 0.116475D+01 0.066232 0.152504 Vib (Bot) 5 0.921637D+00 -0.035440 -0.081604 Vib (Bot) 6 0.797316D+00 -0.098369 -0.226504 Vib (Bot) 7 0.657118D+00 -0.182357 -0.419892 Vib (Bot) 8 0.626943D+00 -0.202772 -0.466899 Vib (Bot) 9 0.523487D+00 -0.281094 -0.647243 Vib (Bot) 10 0.416419D+00 -0.380469 -0.876063 Vib (Bot) 11 0.395764D+00 -0.402564 -0.926938 Vib (Bot) 12 0.381454D+00 -0.418557 -0.963764 Vib (Bot) 13 0.335309D+00 -0.474555 -1.092703 Vib (Bot) 14 0.278456D+00 -0.555243 -1.278495 Vib (V=0) 0.473818D+03 2.675611 6.160823 Vib (V=0) 1 0.371534D+01 0.569998 1.312470 Vib (V=0) 2 0.301642D+01 0.479491 1.104070 Vib (V=0) 3 0.225536D+01 0.353215 0.813308 Vib (V=0) 4 0.176753D+01 0.247367 0.569584 Vib (V=0) 5 0.154853D+01 0.189920 0.437306 Vib (V=0) 6 0.144112D+01 0.158701 0.365423 Vib (V=0) 7 0.132571D+01 0.122450 0.281951 Vib (V=0) 8 0.130191D+01 0.114581 0.263832 Vib (V=0) 9 0.122391D+01 0.087748 0.202047 Vib (V=0) 10 0.115070D+01 0.060960 0.140367 Vib (V=0) 11 0.113767D+01 0.056018 0.128986 Vib (V=0) 12 0.112889D+01 0.052653 0.121238 Vib (V=0) 13 0.110202D+01 0.042191 0.097148 Vib (V=0) 14 0.107231D+01 0.030320 0.069814 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902185D+06 5.955296 13.712575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010795 0.000013135 0.000005067 2 6 0.000018597 -0.000003435 -0.000010551 3 6 -0.000051766 0.000036365 -0.000009627 4 6 -0.000021562 0.000007535 -0.000015702 5 6 0.000007890 -0.000000033 0.000017513 6 6 -0.000013039 -0.000009168 -0.000008164 7 1 -0.000000789 -0.000000432 0.000000559 8 1 -0.000002275 -0.000000878 0.000003123 9 1 -0.000003574 -0.000000983 0.000005212 10 1 0.000005375 0.000001980 -0.000008195 11 8 0.000005205 0.000019044 0.000005967 12 16 0.003087112 -0.001038088 -0.003963640 13 8 -0.000003193 -0.000001422 0.000003165 14 6 0.000032954 -0.000039237 0.000003450 15 1 0.000007987 -0.000002263 0.000005557 16 1 0.000011423 -0.000002262 -0.000001590 17 6 -0.003067294 0.001018559 0.003963416 18 1 -0.000000908 -0.000000175 0.000001841 19 1 -0.000001347 0.000001757 0.000002599 ------------------------------------------------------------------- Cartesian Forces: Max 0.003963640 RMS 0.000959556 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004921839 RMS 0.000538653 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 --- -0.01906 0.00589 0.00742 0.00875 0.01101 Eigenvalues --- 0.01761 0.02015 0.02281 0.02304 0.02549 Eigenvalues --- 0.02746 0.03023 0.03098 0.04232 0.04578 Eigenvalues --- 0.05066 0.06480 0.07526 0.08720 0.09078 Eigenvalues --- 0.10024 0.10315 0.10822 0.10943 0.11160 Eigenvalues --- 0.11265 0.14468 0.14814 0.15032 0.16505 Eigenvalues --- 0.19723 0.25690 0.26252 0.26283 0.26741 Eigenvalues --- 0.27262 0.27526 0.27850 0.28058 0.29074 Eigenvalues --- 0.36083 0.40561 0.42130 0.44947 0.47970 Eigenvalues --- 0.52175 0.63911 0.66554 0.68747 0.71913 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 D22 D19 A25 D27 1 0.84867 0.26559 0.24356 -0.21142 -0.12517 D29 R13 A21 R7 A19 1 -0.10872 -0.09870 -0.09779 -0.09423 -0.07685 Angle between quadratic step and forces= 76.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038922 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Iteration 1 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 2.56030 0.00000 0.00000 -0.00002 -0.00002 2.56028 R2 2.73503 0.00003 0.00000 0.00001 0.00001 2.73504 R3 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R4 2.75262 -0.00001 0.00000 0.00000 0.00000 2.75262 R5 2.06036 0.00000 0.00000 0.00000 0.00000 2.06036 R6 2.75340 -0.00011 0.00000 -0.00004 -0.00004 2.75336 R7 2.59812 -0.00016 0.00000 -0.00006 -0.00006 2.59806 R8 2.76010 -0.00001 0.00000 0.00002 0.00002 2.76011 R9 2.59567 -0.00001 0.00000 -0.00002 -0.00002 2.59565 R10 2.55981 0.00000 0.00000 -0.00002 -0.00002 2.55979 R11 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 R12 2.05979 0.00000 0.00000 0.00000 0.00000 2.05980 R13 2.74995 0.00005 0.00000 0.00009 0.00009 2.75004 R14 3.80038 -0.00015 0.00000 -0.00040 -0.00040 3.79998 R15 2.69021 0.00000 0.00000 0.00000 0.00000 2.69021 R16 4.53534 -0.00492 0.00000 0.00000 0.00000 4.53534 R17 2.04847 0.00000 0.00000 0.00002 0.00002 2.04849 R18 2.05143 -0.00001 0.00000 -0.00002 -0.00002 2.05141 R19 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R20 2.04261 0.00000 0.00000 0.00000 0.00000 2.04261 A1 2.09725 0.00000 0.00000 -0.00001 -0.00001 2.09724 A2 2.12698 0.00000 0.00000 0.00001 0.00001 2.12699 A3 2.05894 0.00000 0.00000 0.00000 0.00000 2.05893 A4 2.12307 -0.00004 0.00000 0.00000 0.00000 2.12307 A5 2.11664 0.00002 0.00000 0.00000 0.00000 2.11665 A6 2.04340 0.00002 0.00000 0.00000 0.00000 2.04339 A7 2.06395 0.00004 0.00000 0.00002 0.00002 2.06396 A8 2.10342 0.00019 0.00000 0.00001 0.00001 2.10342 A9 2.10815 -0.00024 0.00000 -0.00002 -0.00002 2.10813 A10 2.05118 0.00002 0.00000 -0.00001 -0.00001 2.05117 A11 2.12330 -0.00012 0.00000 0.00003 0.00003 2.12333 A12 2.10214 0.00010 0.00000 -0.00002 -0.00002 2.10212 A13 2.12182 -0.00003 0.00000 0.00000 0.00000 2.12182 A14 2.04299 0.00001 0.00000 -0.00001 -0.00001 2.04298 A15 2.11837 0.00001 0.00000 0.00000 0.00000 2.11838 A16 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A17 2.05425 0.00000 0.00000 -0.00001 -0.00001 2.05424 A18 2.12046 0.00000 0.00000 0.00001 0.00001 2.12047 A19 2.14148 -0.00053 0.00000 0.00011 0.00011 2.14159 A20 2.28703 0.00000 0.00000 0.00001 0.00001 2.28704 A21 1.73051 -0.00043 0.00000 0.00003 0.00003 1.73054 A22 2.12826 0.00002 0.00000 -0.00010 -0.00010 2.12815 A23 2.15578 0.00000 0.00000 -0.00003 -0.00003 2.15574 A24 1.71047 0.00034 0.00000 0.00001 0.00001 1.71048 A25 1.43013 0.00000 0.00000 0.00021 0.00021 1.43033 A26 1.98274 0.00000 0.00000 0.00009 0.00009 1.98283 A27 2.14971 0.00000 0.00000 0.00000 0.00000 2.14971 A28 2.12129 0.00000 0.00000 0.00002 0.00002 2.12131 A29 1.96548 0.00000 0.00000 0.00000 0.00000 1.96548 D1 -0.02546 -0.00002 0.00000 -0.00003 -0.00003 -0.02549 D2 3.12959 0.00000 0.00000 -0.00015 -0.00015 3.12944 D3 3.12316 -0.00002 0.00000 -0.00001 -0.00001 3.12316 D4 -0.00497 0.00000 0.00000 -0.00013 -0.00013 -0.00510 D5 -0.00290 -0.00002 0.00000 -0.00008 -0.00008 -0.00298 D6 -3.13931 0.00000 0.00000 -0.00014 -0.00014 -3.13945 D7 3.13193 -0.00002 0.00000 -0.00010 -0.00010 3.13182 D8 -0.00448 0.00000 0.00000 -0.00016 -0.00016 -0.00465 D9 0.04087 0.00006 0.00000 -0.00018 -0.00018 0.04069 D10 3.05072 -0.00002 0.00000 -0.00014 -0.00014 3.05058 D11 -3.11364 0.00004 0.00000 -0.00006 -0.00006 -3.11370 D12 -0.10379 -0.00004 0.00000 -0.00003 -0.00003 -0.10381 D13 -0.02812 -0.00005 0.00000 0.00047 0.00047 -0.02765 D14 2.99102 -0.00011 0.00000 0.00049 0.00049 2.99152 D15 -3.03760 -0.00001 0.00000 0.00043 0.00043 -3.03717 D16 -0.01845 -0.00007 0.00000 0.00045 0.00045 -0.01800 D17 -1.93959 -0.00025 0.00000 -0.00020 -0.00020 -1.93979 D18 -0.09894 -0.00012 0.00000 -0.00019 -0.00019 -0.09913 D19 2.83649 0.00002 0.00000 -0.00047 -0.00047 2.83602 D20 1.06690 -0.00031 0.00000 -0.00016 -0.00016 1.06674 D21 2.90755 -0.00017 0.00000 -0.00015 -0.00015 2.90740 D22 -0.44021 -0.00003 0.00000 -0.00043 -0.00043 -0.44063 D23 0.00146 0.00001 0.00000 -0.00060 -0.00060 0.00087 D24 -3.13689 -0.00001 0.00000 -0.00052 -0.00052 -3.13741 D25 -3.01924 0.00009 0.00000 -0.00062 -0.00062 -3.01986 D26 0.12559 0.00007 0.00000 -0.00055 -0.00055 0.12505 D27 0.45332 0.00003 0.00000 -0.00008 -0.00008 0.45324 D28 -3.03593 0.00004 0.00000 -0.00002 -0.00002 -3.03595 D29 -2.81425 -0.00004 0.00000 -0.00006 -0.00006 -2.81430 D30 -0.02031 -0.00003 0.00000 0.00000 0.00000 -0.02031 D31 0.01476 0.00003 0.00000 0.00040 0.00040 0.01516 D32 -3.13222 0.00000 0.00000 0.00046 0.00046 -3.13175 D33 -3.13022 0.00005 0.00000 0.00033 0.00033 -3.12989 D34 0.00600 0.00002 0.00000 0.00039 0.00039 0.00638 D35 1.76246 0.00001 0.00000 0.00058 0.00058 1.76305 D36 -0.69781 -0.00005 0.00000 -0.00048 -0.00048 -0.69829 D37 -2.86755 -0.00005 0.00000 -0.00038 -0.00038 -2.86793 D38 1.44588 -0.00002 0.00000 -0.00049 -0.00049 1.44539 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001625 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-2.355072D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4473 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4566 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0903 -DE/DX = 0.0 ! ! R6 R(3,4) 1.457 -DE/DX = -0.0001 ! ! R7 R(3,14) 1.3749 -DE/DX = -0.0002 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,17) 1.3736 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3546 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.09 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4552 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0111 -DE/DX = -0.0001 ! ! R15 R(12,13) 1.4236 -DE/DX = 0.0 ! ! R16 R(12,17) 2.4 -DE/DX = -0.0049 ! ! R17 R(14,15) 1.084 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0856 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0809 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1636 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8669 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.9683 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.643 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.2747 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0781 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.2554 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.5169 -DE/DX = 0.0002 ! ! A9 A(4,3,14) 120.7881 -DE/DX = -0.0002 ! ! A10 A(3,4,5) 117.5239 -DE/DX = 0.0 ! ! A11 A(3,4,17) 121.6561 -DE/DX = -0.0001 ! ! A12 A(5,4,17) 120.4436 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.5712 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0547 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3738 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8057 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6999 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4937 -DE/DX = 0.0 ! ! A19 A(12,11,14) 122.6977 -DE/DX = -0.0005 ! ! A20 A(11,12,13) 131.0373 -DE/DX = 0.0 ! ! A21 A(3,14,11) 99.1508 -DE/DX = -0.0004 ! ! A22 A(3,14,15) 121.94 -DE/DX = 0.0 ! ! A23 A(3,14,16) 123.517 -DE/DX = 0.0 ! ! A24 A(11,14,15) 98.0029 -DE/DX = 0.0003 ! ! A25 A(11,14,16) 81.9403 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.6027 -DE/DX = 0.0 ! ! A27 A(4,17,18) 123.1692 -DE/DX = 0.0 ! ! A28 A(4,17,19) 121.541 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.6137 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4588 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.3121 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.9441 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.2849 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1664 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.8695 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4461 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.257 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 2.3418 -DE/DX = 0.0001 ! ! D10 D(1,2,3,14) 174.7935 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.3983 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -5.9465 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.6113 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) 171.373 -DE/DX = -0.0001 ! ! D15 D(14,3,4,5) -174.0417 -DE/DX = 0.0 ! ! D16 D(14,3,4,17) -1.0574 -DE/DX = -0.0001 ! ! D17 D(2,3,14,11) -111.1305 -DE/DX = -0.0003 ! ! D18 D(2,3,14,15) -5.6686 -DE/DX = -0.0001 ! ! D19 D(2,3,14,16) 162.5187 -DE/DX = 0.0 ! ! D20 D(4,3,14,11) 61.1287 -DE/DX = -0.0003 ! ! D21 D(4,3,14,15) 166.5906 -DE/DX = -0.0002 ! ! D22 D(4,3,14,16) -25.2221 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0839 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.7304 -DE/DX = 0.0 ! ! D25 D(17,4,5,6) -172.9896 -DE/DX = 0.0001 ! ! D26 D(17,4,5,9) 7.196 -DE/DX = 0.0001 ! ! D27 D(3,4,17,18) 25.9733 -DE/DX = 0.0 ! ! D28 D(3,4,17,19) -173.946 -DE/DX = 0.0 ! ! D29 D(5,4,17,18) -161.2444 -DE/DX = 0.0 ! ! D30 D(5,4,17,19) -1.1636 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8455 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.4629 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.3482 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.3435 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) 100.9817 -DE/DX = 0.0 ! ! D36 D(12,11,14,3) -39.9819 -DE/DX = 0.0 ! ! D37 D(12,11,14,15) -164.2987 -DE/DX = -0.0001 ! ! 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01570,-0.00000789,0.00000003,-0.00001751,0.00001304,0.00000917,0.00000 816,0.00000079,0.00000043,-0.00000056,0.00000228,0.00000088,-0.0000031 2,0.00000357,0.00000098,-0.00000521,-0.00000537,-0.00000198,0.00000819 ,-0.00000521,-0.00001904,-0.00000597,-0.00308711,0.00103809,0.00396364 ,0.00000319,0.00000142,-0.00000316,-0.00003295,0.00003924,-0.00000345, -0.00000799,0.00000226,-0.00000556,-0.00001142,0.00000226,0.00000159,0 .00306729,-0.00101856,-0.00396342,0.00000091,0.00000017,-0.00000184,0. 00000135,-0.00000176,-0.00000260|||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 23:27:51 2017.