Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2396. 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 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2 \Cheletropic\SO2_cheletropic_optimisedTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.90476 -0.28139 0. C -1.90475 -1.7479 -0.00006 C -3.0503 -2.42972 0.59682 C -4.09373 -1.74011 1.11242 C -4.09373 -0.2893 1.11249 C -3.05032 0.40037 0.59695 C -0.77833 0.40394 -0.36113 C -0.77829 -2.43317 -0.36119 H -3.03325 -3.51958 0.59503 H -4.95717 -2.24577 1.54367 H -4.95718 0.21631 1.54378 H -3.03328 1.49023 0.59524 H -0.0593 0.06425 -1.10026 H -0.05928 -2.09355 -1.10038 S 0.55597 -1.01469 1.04153 O 1.86516 -1.01464 0.47983 O 0.15295 -1.01478 2.40593 H -0.66844 1.46219 -0.15279 H -0.66839 -3.49142 -0.15281 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4665 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4606 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3671 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3671 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3528 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4508 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3528 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0857 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4001 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0857 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4759 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4759 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4246 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4227 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8254 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0851 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3456 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8253 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0848 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3456 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5137 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9876 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4928 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6492 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7008 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6496 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6492 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6495 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7008 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5137 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9876 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4929 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.6589 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.4233 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.4721 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.6602 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 114.0981 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.6626 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.4256 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.4695 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.6585 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 114.0928 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 72.4641 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.2834 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 106.2874 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 113.7683 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.2819 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 106.2885 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.766 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 51.6673 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 83.5275 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 139.3994 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 83.5278 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 139.3968 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 129.6775 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.2514 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.2544 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0025 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2391 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.6265 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.3636 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.5021 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 32.8414 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -46.5769 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -165.4753 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -157.2544 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.3274 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 4.4289 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.2385 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.6266 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.3608 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.5043 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -32.8518 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 46.5754 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 165.4681 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 157.2461 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.3267 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -4.434 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.2736 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.9825 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.6305 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1134 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7539 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7543 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.2734 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.6312 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.9825 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1128 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 51.1785 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.9979 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 153.5422 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -57.645 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 176.2956 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -156.885 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) -81.3407 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) 67.4721 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -51.1779 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.9973 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.5401 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 57.6486 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -176.2914 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 156.8892 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) 81.3464 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) -67.4649 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.904762 -0.281385 0.000000 2 6 0 -1.904752 -1.747902 -0.000060 3 6 0 -3.050305 -2.429723 0.596820 4 6 0 -4.093726 -1.740105 1.112424 5 6 0 -4.093732 -0.289300 1.112490 6 6 0 -3.050320 0.400373 0.596945 7 6 0 -0.778333 0.403939 -0.361126 8 6 0 -0.778295 -2.433174 -0.361193 9 1 0 -3.033249 -3.519576 0.595030 10 1 0 -4.957171 -2.245765 1.543668 11 1 0 -4.957181 0.216312 1.543782 12 1 0 -3.033277 1.490226 0.595244 13 1 0 -0.059299 0.064252 -1.100264 14 1 0 -0.059280 -2.093546 -1.100377 15 16 0 0.555967 -1.014688 1.041533 16 8 0 1.865155 -1.014643 0.479833 17 8 0 0.152954 -1.014784 2.405931 18 1 0 -0.668442 1.462194 -0.152787 19 1 0 -0.668390 -3.491423 -0.152811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466517 0.000000 3 C 2.506755 1.460629 0.000000 4 C 2.856031 2.455461 1.352830 0.000000 5 C 2.455461 2.856032 2.436404 1.450805 0.000000 6 C 1.460630 2.506756 2.830096 2.436403 1.352828 7 C 1.367086 2.455526 3.756216 4.214274 3.693778 8 C 2.455521 1.367085 2.465731 3.693775 4.214269 9 H 3.480435 2.183224 1.089988 2.135141 3.439051 10 H 3.944477 3.456621 2.136937 1.089587 2.181558 11 H 3.456621 3.944478 3.396235 2.181557 1.089587 12 H 2.183224 3.480435 3.919986 3.439050 2.135140 13 H 2.176185 2.810702 4.248073 4.942499 4.614968 14 H 2.810794 2.176220 3.455390 4.614993 4.942559 15 S 2.770868 2.770858 3.899396 4.706474 4.706477 16 O 3.870424 3.870422 5.116433 6.036119 6.036117 17 O 3.249704 3.249678 3.941548 4.498171 4.498184 18 H 2.142872 3.443328 4.624089 4.856753 4.049848 19 H 3.443299 2.142846 2.713425 4.049798 4.856701 6 7 8 9 10 6 C 0.000000 7 C 2.465733 0.000000 8 C 3.756210 2.837113 0.000000 9 H 3.919987 4.625241 2.679449 0.000000 10 H 3.396235 5.302062 4.596371 2.494791 0.000000 11 H 2.136937 4.596373 5.302056 4.307958 2.462077 12 H 1.089988 2.679447 4.625233 5.009802 4.307958 13 H 3.455387 1.085690 2.701910 4.956029 6.026251 14 H 4.248159 2.702029 1.085690 3.708431 5.568077 15 S 3.899405 2.400065 2.400000 4.399580 5.671189 16 O 5.116432 3.115705 3.115667 5.502938 7.013668 17 O 3.941581 3.246024 3.245925 4.439058 5.326555 18 H 2.713467 1.084152 3.902485 5.565031 5.917780 19 H 4.624046 3.902477 1.084155 2.480447 4.777379 11 12 13 14 15 11 H 0.000000 12 H 2.494792 0.000000 13 H 5.568065 3.708463 0.000000 14 H 6.026314 4.956129 2.157798 0.000000 15 S 5.671192 4.399595 2.475875 2.475933 0.000000 16 O 7.013666 5.502938 2.713714 2.713770 1.424598 17 O 5.326573 4.439114 3.674612 3.674638 1.422674 18 H 4.777431 2.480480 1.795274 3.729919 3.010070 19 H 5.917724 5.564989 3.729810 1.795259 3.009938 16 17 18 19 16 O 0.000000 17 O 2.577108 0.000000 18 H 3.599173 3.654743 0.000000 19 H 3.599101 3.654519 4.953617 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651111 0.733290 -0.655681 2 6 0 -0.651101 -0.733227 -0.655741 3 6 0 -1.796654 -1.415048 -0.058861 4 6 0 -2.840075 -0.725430 0.456743 5 6 0 -2.840081 0.725375 0.456809 6 6 0 -1.796669 1.415048 -0.058736 7 6 0 0.475318 1.418614 -1.016807 8 6 0 0.475356 -1.418499 -1.016874 9 1 0 -1.779598 -2.504901 -0.060651 10 1 0 -3.703520 -1.231090 0.887987 11 1 0 -3.703530 1.230987 0.888101 12 1 0 -1.779626 2.504901 -0.060437 13 1 0 1.194352 1.078927 -1.755945 14 1 0 1.194371 -1.078871 -1.756058 15 16 0 1.809618 -0.000013 0.385852 16 8 0 3.118806 0.000032 -0.175848 17 8 0 1.406605 -0.000109 1.750250 18 1 0 0.585209 2.476869 -0.808468 19 1 0 0.585261 -2.476748 -0.808492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9773072 0.7025002 0.6576966 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5545693258 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) = 0.368356170651E-02 A.U. after 21 cycles NFock= 20 Conv=0.76D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.88D-04 Max=5.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.06D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.99D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=6.70D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17799 -1.10896 -1.09286 -1.03210 -0.99872 Alpha occ. eigenvalues -- -0.91165 -0.85774 -0.78180 -0.73639 -0.73065 Alpha occ. eigenvalues -- -0.64128 -0.62059 -0.60246 -0.55282 -0.55240 Alpha occ. eigenvalues -- -0.54176 -0.53769 -0.53234 -0.52074 -0.51075 Alpha occ. eigenvalues -- -0.48242 -0.46647 -0.44276 -0.43362 -0.43048 Alpha occ. eigenvalues -- -0.41484 -0.40133 -0.33006 -0.32981 Alpha virt. eigenvalues -- -0.05278 -0.01506 0.01754 0.02748 0.04346 Alpha virt. eigenvalues -- 0.08168 0.10361 0.12930 0.13323 0.14642 Alpha virt. eigenvalues -- 0.15855 0.17091 0.17720 0.18394 0.19704 Alpha virt. eigenvalues -- 0.19768 0.20255 0.20415 0.20836 0.21373 Alpha virt. eigenvalues -- 0.21491 0.21496 0.22088 0.29286 0.29742 Alpha virt. eigenvalues -- 0.30416 0.30737 0.34127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943889 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943879 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173469 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124342 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124348 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173463 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.405764 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.405782 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844191 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849626 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849625 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844192 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.823706 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823702 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.708733 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.660826 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.631878 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834291 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834293 Mulliken charges: 1 1 C 0.056111 2 C 0.056121 3 C -0.173469 4 C -0.124342 5 C -0.124348 6 C -0.173463 7 C -0.405764 8 C -0.405782 9 H 0.155809 10 H 0.150374 11 H 0.150375 12 H 0.155808 13 H 0.176294 14 H 0.176298 15 S 1.291267 16 O -0.660826 17 O -0.631878 18 H 0.165709 19 H 0.165707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056111 2 C 0.056121 3 C -0.017660 4 C 0.026032 5 C 0.026026 6 C -0.017655 7 C -0.063761 8 C -0.063777 15 S 1.291267 16 O -0.660826 17 O -0.631878 APT charges: 1 1 C 0.056111 2 C 0.056121 3 C -0.173469 4 C -0.124342 5 C -0.124348 6 C -0.173463 7 C -0.405764 8 C -0.405782 9 H 0.155809 10 H 0.150374 11 H 0.150375 12 H 0.155808 13 H 0.176294 14 H 0.176298 15 S 1.291267 16 O -0.660826 17 O -0.631878 18 H 0.165709 19 H 0.165707 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056111 2 C 0.056121 3 C -0.017660 4 C 0.026032 5 C 0.026026 6 C -0.017655 7 C -0.063761 8 C -0.063777 15 S 1.291267 16 O -0.660826 17 O -0.631878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2663 Y= 0.0001 Z= -1.9208 Tot= 3.7892 N-N= 3.375545693258D+02 E-N=-6.032172841703D+02 KE=-3.433753938448D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.916 0.002 80.337 -30.988 -0.001 56.430 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 0.000014198 -0.000002129 -0.000041327 2 6 0.000013639 0.000008740 -0.000037499 3 6 0.000023341 -0.000053675 0.000009841 4 6 -0.000038697 -0.000009777 0.000019799 5 6 -0.000039831 0.000008972 0.000020210 6 6 0.000023586 0.000054124 0.000007732 7 6 -0.002665390 0.002835288 -0.002806005 8 6 -0.002661647 -0.002845529 -0.002805658 9 1 0.000003248 -0.000006518 -0.000005473 10 1 -0.000005038 -0.000002690 -0.000000396 11 1 -0.000005009 0.000002829 -0.000000231 12 1 0.000003479 0.000006726 -0.000005157 13 1 -0.000005810 -0.000006696 0.000015687 14 1 -0.000007375 0.000012299 0.000019244 15 16 0.005326679 -0.000000059 0.005617180 16 8 0.000015154 -0.000000200 0.000002855 17 8 0.000014246 0.000000109 -0.000013184 18 1 -0.000004425 -0.000001954 0.000002615 19 1 -0.000004347 0.000000139 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.005617180 RMS 0.001363771 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003514510 RMS 0.000542689 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02421 0.00524 0.00595 0.00696 0.00823 Eigenvalues --- 0.00863 0.01058 0.01396 0.01495 0.01608 Eigenvalues --- 0.01733 0.01967 0.02023 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03196 0.03510 Eigenvalues --- 0.03576 0.04287 0.06529 0.07905 0.10226 Eigenvalues --- 0.10355 0.10916 0.11043 0.11055 0.11467 Eigenvalues --- 0.14753 0.14854 0.15957 0.22827 0.23458 Eigenvalues --- 0.25902 0.26183 0.26980 0.27100 0.27503 Eigenvalues --- 0.27976 0.30264 0.36638 0.38666 0.42347 Eigenvalues --- 0.49914 0.52527 0.57241 0.61335 0.64380 Eigenvalues --- 0.70777 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D22 1 -0.51750 -0.51749 -0.30387 0.30387 -0.24365 D12 R20 R19 A29 A41 1 0.24364 -0.12683 -0.12681 0.10398 -0.08354 RFO step: Lambda0=9.835099614D-04 Lambda=-2.36883431D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02085667 RMS(Int)= 0.00053001 Iteration 2 RMS(Cart)= 0.00046851 RMS(Int)= 0.00017477 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00017477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77132 0.00064 0.00000 -0.01380 -0.01399 2.75733 R2 2.76019 0.00001 0.00000 -0.00672 -0.00675 2.75345 R3 2.58342 0.00033 0.00000 0.01454 0.01448 2.59790 R4 2.76019 0.00001 0.00000 -0.00671 -0.00674 2.75344 R5 2.58342 0.00033 0.00000 0.01455 0.01449 2.59790 R6 2.55648 0.00008 0.00000 0.00411 0.00414 2.56062 R7 2.05978 0.00001 0.00000 -0.00020 -0.00020 2.05958 R8 2.74162 0.00009 0.00000 -0.00556 -0.00549 2.73613 R9 2.05902 0.00001 0.00000 -0.00010 -0.00010 2.05892 R10 2.55647 0.00008 0.00000 0.00411 0.00414 2.56062 R11 2.05902 0.00001 0.00000 -0.00010 -0.00010 2.05892 R12 2.05978 0.00001 0.00000 -0.00020 -0.00020 2.05958 R13 2.05166 -0.00007 0.00000 0.00040 0.00055 2.05220 R14 4.53547 0.00351 0.00000 -0.07772 -0.07787 4.45759 R15 2.04875 0.00000 0.00000 -0.00006 -0.00006 2.04869 R16 2.05166 -0.00007 0.00000 0.00040 0.00054 2.05220 R17 4.53534 0.00351 0.00000 -0.07760 -0.07775 4.45759 R18 2.04876 0.00000 0.00000 -0.00007 -0.00007 2.04869 R19 4.67873 0.00089 0.00000 -0.00013 0.00002 4.67875 R20 4.67883 0.00089 0.00000 -0.00024 -0.00009 4.67874 R21 2.69210 0.00001 0.00000 0.00291 0.00291 2.69501 R22 2.68846 -0.00002 0.00000 0.00335 0.00335 2.69182 A1 2.05644 -0.00004 0.00000 0.00292 0.00300 2.05944 A2 2.09588 0.00007 0.00000 -0.00608 -0.00657 2.08932 A3 2.11788 0.00000 0.00000 0.00105 0.00138 2.11926 A4 2.05644 -0.00004 0.00000 0.00292 0.00300 2.05944 A5 2.09588 0.00007 0.00000 -0.00607 -0.00656 2.08931 A6 2.11788 0.00000 0.00000 0.00104 0.00138 2.11926 A7 2.12081 -0.00002 0.00000 -0.00199 -0.00208 2.11873 A8 2.04182 0.00000 0.00000 0.00291 0.00295 2.04477 A9 2.12045 0.00001 0.00000 -0.00095 -0.00090 2.11955 A10 2.10573 0.00006 0.00000 -0.00101 -0.00100 2.10472 A11 2.12408 -0.00003 0.00000 -0.00141 -0.00142 2.12266 A12 2.05337 -0.00003 0.00000 0.00242 0.00242 2.05579 A13 2.10573 0.00006 0.00000 -0.00101 -0.00100 2.10472 A14 2.05337 -0.00003 0.00000 0.00242 0.00242 2.05579 A15 2.12408 -0.00003 0.00000 -0.00142 -0.00142 2.12266 A16 2.12081 -0.00002 0.00000 -0.00199 -0.00208 2.11873 A17 2.04182 0.00000 0.00000 0.00291 0.00295 2.04477 A18 2.12045 0.00001 0.00000 -0.00095 -0.00090 2.11955 A19 2.17571 0.00009 0.00000 -0.00844 -0.00911 2.16659 A20 1.57818 0.00066 0.00000 0.02017 0.02037 1.59856 A21 2.12009 0.00009 0.00000 -0.00569 -0.00568 2.11441 A22 1.94884 -0.00001 0.00000 0.00166 0.00128 1.95012 A23 1.99139 -0.00019 0.00000 -0.01693 -0.01703 1.97436 A24 2.17577 0.00008 0.00000 -0.00851 -0.00918 2.16659 A25 1.57822 0.00066 0.00000 0.02013 0.02034 1.59856 A26 2.12004 0.00009 0.00000 -0.00565 -0.00564 2.11440 A27 1.94881 0.00000 0.00000 0.00169 0.00131 1.95012 A28 1.99130 -0.00019 0.00000 -0.01683 -0.01693 1.97436 A29 1.26474 -0.00078 0.00000 0.01788 0.01757 1.28230 A30 1.17432 -0.00043 0.00000 0.01566 0.01579 1.19011 A31 1.85506 0.00020 0.00000 0.01930 0.01910 1.87417 A32 1.98563 0.00005 0.00000 -0.00526 -0.00516 1.98047 A33 1.17429 -0.00043 0.00000 0.01568 0.01581 1.19010 A34 1.85508 0.00020 0.00000 0.01928 0.01908 1.87417 A35 1.98559 0.00005 0.00000 -0.00521 -0.00511 1.98048 A36 0.90176 -0.00007 0.00000 0.01308 0.01372 0.91548 A37 1.45783 0.00025 0.00000 0.02032 0.02029 1.47812 A38 2.43298 -0.00016 0.00000 -0.00252 -0.00271 2.43027 A39 1.45784 0.00025 0.00000 0.02032 0.02028 1.47812 A40 2.43293 -0.00016 0.00000 -0.00247 -0.00266 2.43027 A41 2.26330 -0.00004 0.00000 -0.02383 -0.02386 2.23944 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.97145 -0.00018 0.00000 0.01355 0.01342 -2.95802 D3 2.97150 0.00018 0.00000 -0.01359 -0.01346 2.95804 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00001 D5 -0.02163 0.00006 0.00000 -0.00424 -0.00425 -0.02587 D6 3.13507 0.00006 0.00000 -0.00174 -0.00174 3.13333 D7 -2.99086 -0.00013 0.00000 0.01026 0.01027 -2.98059 D8 0.16584 -0.00013 0.00000 0.01276 0.01277 0.17862 D9 0.57319 -0.00088 0.00000 0.08290 0.08263 0.65582 D10 -0.81292 0.00007 0.00000 0.02431 0.02419 -0.78873 D11 -2.88809 -0.00019 0.00000 0.03279 0.03269 -2.85540 D12 -2.74461 -0.00070 0.00000 0.06898 0.06881 -2.67579 D13 2.15247 0.00025 0.00000 0.01038 0.01037 2.16284 D14 0.07730 -0.00001 0.00000 0.01886 0.01888 0.09618 D15 0.02162 -0.00006 0.00000 0.00424 0.00425 0.02587 D16 -3.13508 -0.00006 0.00000 0.00173 0.00174 -3.13334 D17 2.99081 0.00013 0.00000 -0.01022 -0.01023 2.98058 D18 -0.16588 0.00013 0.00000 -0.01273 -0.01274 -0.17862 D19 -0.57337 0.00088 0.00000 -0.08273 -0.08245 -0.65582 D20 0.81289 -0.00007 0.00000 -0.02429 -0.02417 0.78872 D21 2.88796 0.00019 0.00000 -0.03266 -0.03256 2.85540 D22 2.74446 0.00070 0.00000 -0.06884 -0.06868 2.67579 D23 -2.15246 -0.00025 0.00000 -0.01040 -0.01039 -2.16285 D24 -0.07739 0.00001 0.00000 -0.01877 -0.01879 -0.09618 D25 -0.02223 0.00006 0.00000 -0.00431 -0.00431 -0.02654 D26 3.12383 0.00001 0.00000 -0.00366 -0.00366 3.12017 D27 3.13514 0.00006 0.00000 -0.00172 -0.00172 3.13342 D28 -0.00198 0.00002 0.00000 -0.00107 -0.00107 -0.00305 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13730 -0.00004 0.00000 0.00063 0.00063 -3.13667 D31 3.13730 0.00004 0.00000 -0.00063 -0.00063 3.13667 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02223 -0.00006 0.00000 0.00431 0.00431 0.02654 D34 -3.13516 -0.00006 0.00000 0.00173 0.00173 -3.13342 D35 -3.12383 -0.00001 0.00000 0.00366 0.00366 -3.12017 D36 0.00197 -0.00002 0.00000 0.00108 0.00108 0.00305 D37 0.89323 -0.00049 0.00000 -0.01607 -0.01611 0.87712 D38 1.36132 -0.00052 0.00000 -0.01644 -0.01659 1.34473 D39 2.67982 -0.00051 0.00000 0.00373 0.00391 2.68373 D40 -1.00609 -0.00025 0.00000 -0.01765 -0.01764 -1.02373 D41 3.07694 -0.00008 0.00000 -0.01691 -0.01705 3.05989 D42 -2.73816 -0.00012 0.00000 -0.01728 -0.01753 -2.75569 D43 -1.41966 -0.00010 0.00000 0.00289 0.00297 -1.41669 D44 1.17761 0.00015 0.00000 -0.01849 -0.01858 1.15903 D45 -0.89322 0.00049 0.00000 0.01606 0.01610 -0.87712 D46 -1.36131 0.00052 0.00000 0.01642 0.01658 -1.34473 D47 -2.67978 0.00051 0.00000 -0.00377 -0.00394 -2.68372 D48 1.00616 0.00025 0.00000 0.01758 0.01757 1.02373 D49 -3.07687 0.00008 0.00000 0.01684 0.01698 -3.05989 D50 2.73823 0.00011 0.00000 0.01721 0.01746 2.75569 D51 1.41976 0.00010 0.00000 -0.00298 -0.00307 1.41670 D52 -1.17748 -0.00015 0.00000 0.01837 0.01845 -1.15904 Item Value Threshold Converged? Maximum Force 0.003515 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.097810 0.001800 NO RMS Displacement 0.020867 0.001200 NO Predicted change in Energy= 3.912270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.909786 -0.285099 0.006133 2 6 0 -1.909780 -1.744214 0.006085 3 6 0 -3.053038 -2.428223 0.596100 4 6 0 -4.102939 -1.738652 1.104312 5 6 0 -4.102944 -0.290754 1.104364 6 6 0 -3.053048 0.398860 0.596199 7 6 0 -0.766594 0.396236 -0.338587 8 6 0 -0.766578 -2.425516 -0.338673 9 1 0 -3.035168 -3.517958 0.595853 10 1 0 -4.968456 -2.246615 1.528508 11 1 0 -4.968464 0.217173 1.528597 12 1 0 -3.035185 1.488595 0.596030 13 1 0 -0.080053 0.079534 -1.118145 14 1 0 -0.080039 -2.108759 -1.118210 15 16 0 0.559332 -1.014674 1.008802 16 8 0 1.875456 -1.014649 0.459538 17 8 0 0.174880 -1.014714 2.380388 18 1 0 -0.647026 1.447230 -0.101028 19 1 0 -0.647005 -3.476524 -0.101182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459116 0.000000 3 C 2.499613 1.457060 0.000000 4 C 2.851094 2.452770 1.355021 0.000000 5 C 2.452771 2.851093 2.435037 1.447897 0.000000 6 C 1.457061 2.499613 2.827083 2.435037 1.355021 7 C 1.374750 2.450959 3.752204 4.215555 3.699364 8 C 2.450959 1.374751 2.470163 3.699364 4.215554 9 H 3.473562 2.181855 1.089881 2.136492 3.437087 10 H 3.939624 3.453358 2.138035 1.089536 2.180459 11 H 3.453358 3.939624 3.396546 2.180459 1.089536 12 H 2.181855 3.473561 3.916859 3.437088 2.136492 13 H 2.178275 2.817419 4.250426 4.942543 4.610890 14 H 2.817421 2.178275 3.446685 4.610890 4.942544 15 S 2.763000 2.763003 3.900982 4.719114 4.719111 16 O 3.881479 3.881481 5.129025 6.056495 6.056492 17 O 3.242724 3.242729 3.949829 4.522410 4.522404 18 H 2.146394 3.433851 4.614544 4.852425 4.051781 19 H 3.433850 2.146393 2.715536 4.051777 4.852421 6 7 8 9 10 6 C 0.000000 7 C 2.470163 0.000000 8 C 3.752203 2.821752 0.000000 9 H 3.916859 4.619580 2.685752 0.000000 10 H 3.396547 5.303429 4.601538 2.494747 0.000000 11 H 2.138035 4.601538 5.303428 4.307998 2.463788 12 H 1.089881 2.685752 4.619579 5.006553 4.307998 13 H 3.446686 1.085978 2.711857 4.961093 6.025963 14 H 4.250428 2.711858 1.085978 3.695488 5.560642 15 S 3.900975 2.358856 2.358857 4.399703 5.687198 16 O 5.129019 3.099682 3.099683 5.513562 7.035594 17 O 3.949815 3.204680 3.204684 4.444682 5.356976 18 H 2.715538 1.084120 3.881871 5.553553 5.913936 19 H 4.614541 3.881873 1.084121 2.488151 4.779489 11 12 13 14 15 11 H 0.000000 12 H 2.494747 0.000000 13 H 5.560643 3.695491 0.000000 14 H 6.025964 4.961095 2.188294 0.000000 15 S 5.687192 4.399692 2.475886 2.475884 0.000000 16 O 7.035589 5.513552 2.740499 2.740498 1.426140 17 O 5.356966 4.444661 3.674521 3.674522 1.424447 18 H 4.779492 2.488153 1.796267 3.741816 2.957700 19 H 5.913932 5.553550 3.741818 1.796267 2.957705 16 17 18 19 16 O 0.000000 17 O 2.565468 0.000000 18 H 3.569033 3.590839 0.000000 19 H 3.569040 3.590849 4.923754 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656184 0.729553 -0.645143 2 6 0 -0.656187 -0.729562 -0.645135 3 6 0 -1.801721 -1.413541 -0.059515 4 6 0 -2.853574 -0.723943 0.444610 5 6 0 -2.853569 0.723954 0.444605 6 6 0 -1.801713 1.413542 -0.059525 7 6 0 0.488336 1.410867 -0.985469 8 6 0 0.488333 -1.410885 -0.985447 9 1 0 -1.783857 -2.503276 -0.059651 10 1 0 -3.720727 -1.231885 0.865478 11 1 0 -3.720718 1.231903 0.865472 12 1 0 -1.783843 2.503277 -0.059668 13 1 0 1.177882 1.094131 -1.762357 14 1 0 1.177881 -1.094163 -1.762337 15 16 0 1.809036 0.000001 0.367088 16 8 0 3.127273 -0.000004 -0.177088 17 8 0 1.419288 0.000016 1.737178 18 1 0 0.606992 2.461869 -0.747491 19 1 0 0.606982 -2.461884 -0.747455 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118030 0.7016674 0.6547656 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8174997942 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Cheletropic\SO2_cheletropic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000078 0.000002 Ang= 0.01 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) = 0.398234030973E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001255151 -0.000968224 0.000539764 2 6 -0.001254662 0.000968191 0.000539884 3 6 0.000432539 0.000014200 -0.000371036 4 6 -0.000234617 0.000497279 0.000097642 5 6 -0.000234653 -0.000497277 0.000097600 6 6 0.000432612 -0.000014183 -0.000371262 7 6 0.001837076 0.000109424 0.000491578 8 6 0.001836414 -0.000109607 0.000491420 9 1 0.000005374 0.000008721 0.000007413 10 1 0.000012250 0.000006835 0.000007639 11 1 0.000012261 -0.000006838 0.000007648 12 1 0.000005381 -0.000008720 0.000007431 13 1 -0.000161222 0.000061178 -0.000252957 14 1 -0.000161028 -0.000061105 -0.000252995 15 16 -0.001110204 0.000000073 -0.000830941 16 8 -0.000147183 -0.000000039 0.000018796 17 8 0.000083836 -0.000000052 -0.000149170 18 1 -0.000049615 0.000037022 -0.000039239 19 1 -0.000049408 -0.000036877 -0.000039213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837076 RMS 0.000534901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001177103 RMS 0.000221194 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03317 0.00524 0.00595 0.00698 0.00823 Eigenvalues --- 0.00863 0.01058 0.01396 0.01593 0.01608 Eigenvalues --- 0.01733 0.01967 0.02039 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03190 0.03509 Eigenvalues --- 0.03596 0.04328 0.06523 0.07894 0.10213 Eigenvalues --- 0.10355 0.10916 0.11043 0.11054 0.11463 Eigenvalues --- 0.14753 0.14853 0.15953 0.22821 0.23451 Eigenvalues --- 0.25900 0.26183 0.26974 0.27098 0.27503 Eigenvalues --- 0.27976 0.30252 0.36532 0.38665 0.42345 Eigenvalues --- 0.49914 0.52522 0.57238 0.61215 0.64380 Eigenvalues --- 0.70772 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.52231 -0.52228 0.30001 -0.29997 0.24697 D22 R20 R19 A29 R5 1 -0.24694 -0.11467 -0.11465 0.10688 0.08538 RFO step: Lambda0=6.647851231D-05 Lambda=-1.96009749D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00405936 RMS(Int)= 0.00001829 Iteration 2 RMS(Cart)= 0.00001888 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75733 -0.00058 0.00000 0.00167 0.00166 2.75899 R2 2.75345 -0.00032 0.00000 0.00058 0.00058 2.75402 R3 2.59790 0.00118 0.00000 -0.00113 -0.00113 2.59677 R4 2.75344 -0.00032 0.00000 0.00058 0.00058 2.75402 R5 2.59790 0.00118 0.00000 -0.00113 -0.00113 2.59677 R6 2.56062 0.00025 0.00000 -0.00027 -0.00027 2.56035 R7 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R8 2.73613 -0.00042 0.00000 0.00022 0.00022 2.73635 R9 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56062 0.00025 0.00000 -0.00027 -0.00027 2.56035 R11 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R13 2.05220 0.00003 0.00000 -0.00020 -0.00019 2.05201 R14 4.45759 -0.00072 0.00000 0.02056 0.02056 4.47815 R15 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R16 2.05220 0.00003 0.00000 -0.00020 -0.00019 2.05201 R17 4.45759 -0.00072 0.00000 0.02055 0.02055 4.47815 R18 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R19 4.67875 -0.00004 0.00000 0.00790 0.00790 4.68665 R20 4.67874 -0.00004 0.00000 0.00791 0.00791 4.68665 R21 2.69501 -0.00014 0.00000 -0.00094 -0.00094 2.69407 R22 2.69182 -0.00017 0.00000 -0.00116 -0.00116 2.69066 A1 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A2 2.08932 -0.00006 0.00000 0.00220 0.00218 2.09150 A3 2.11926 -0.00002 0.00000 -0.00090 -0.00089 2.11837 A4 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A5 2.08931 -0.00006 0.00000 0.00220 0.00218 2.09150 A6 2.11926 -0.00002 0.00000 -0.00090 -0.00089 2.11837 A7 2.11873 0.00001 0.00000 0.00038 0.00038 2.11911 A8 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A9 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11948 A10 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A11 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A12 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A13 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A14 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A15 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A16 2.11873 0.00001 0.00000 0.00038 0.00038 2.11911 A17 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A18 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11948 A19 2.16659 -0.00018 0.00000 0.00038 0.00036 2.16696 A20 1.59856 -0.00017 0.00000 -0.00496 -0.00495 1.59361 A21 2.11441 -0.00002 0.00000 0.00095 0.00095 2.11536 A22 1.95012 0.00011 0.00000 0.00092 0.00091 1.95103 A23 1.97436 0.00014 0.00000 0.00426 0.00425 1.97861 A24 2.16659 -0.00018 0.00000 0.00038 0.00036 2.16696 A25 1.59856 -0.00017 0.00000 -0.00496 -0.00495 1.59361 A26 2.11440 -0.00002 0.00000 0.00095 0.00095 2.11536 A27 1.95012 0.00011 0.00000 0.00092 0.00091 1.95103 A28 1.97436 0.00014 0.00000 0.00425 0.00425 1.97861 A29 1.28230 0.00033 0.00000 -0.00395 -0.00396 1.27835 A30 1.19011 0.00015 0.00000 -0.00417 -0.00416 1.18594 A31 1.87417 -0.00012 0.00000 -0.00600 -0.00601 1.86816 A32 1.98047 0.00001 0.00000 0.00262 0.00262 1.98309 A33 1.19010 0.00015 0.00000 -0.00417 -0.00416 1.18594 A34 1.87417 -0.00012 0.00000 -0.00600 -0.00601 1.86816 A35 1.98048 0.00001 0.00000 0.00261 0.00262 1.98309 A36 0.91548 0.00002 0.00000 -0.00365 -0.00363 0.91185 A37 1.47812 -0.00008 0.00000 -0.00568 -0.00569 1.47243 A38 2.43027 0.00004 0.00000 0.00146 0.00146 2.43173 A39 1.47812 -0.00008 0.00000 -0.00568 -0.00569 1.47243 A40 2.43027 0.00004 0.00000 0.00146 0.00146 2.43173 A41 2.23944 0.00002 0.00000 0.00568 0.00568 2.24512 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.95802 0.00001 0.00000 -0.00521 -0.00522 -2.96324 D3 2.95804 -0.00001 0.00000 0.00520 0.00521 2.96324 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.02587 0.00000 0.00000 0.00058 0.00058 -0.02529 D6 3.13333 -0.00001 0.00000 0.00007 0.00007 3.13340 D7 -2.98059 0.00001 0.00000 -0.00506 -0.00506 -2.98565 D8 0.17862 0.00001 0.00000 -0.00557 -0.00557 0.17305 D9 0.65582 0.00030 0.00000 -0.01531 -0.01532 0.64050 D10 -0.78873 0.00004 0.00000 -0.00535 -0.00536 -0.79409 D11 -2.85540 0.00000 0.00000 -0.00742 -0.00742 -2.86282 D12 -2.67579 0.00030 0.00000 -0.00986 -0.00986 -2.68565 D13 2.16284 0.00003 0.00000 0.00010 0.00010 2.16295 D14 0.09618 0.00000 0.00000 -0.00196 -0.00196 0.09422 D15 0.02587 0.00000 0.00000 -0.00057 -0.00057 0.02529 D16 -3.13334 0.00001 0.00000 -0.00006 -0.00006 -3.13340 D17 2.98058 -0.00001 0.00000 0.00507 0.00507 2.98565 D18 -0.17862 -0.00001 0.00000 0.00558 0.00558 -0.17304 D19 -0.65582 -0.00030 0.00000 0.01532 0.01532 -0.64050 D20 0.78872 -0.00004 0.00000 0.00536 0.00537 0.79409 D21 2.85540 0.00000 0.00000 0.00742 0.00742 2.86282 D22 2.67579 -0.00030 0.00000 0.00986 0.00986 2.68565 D23 -2.16285 -0.00003 0.00000 -0.00010 -0.00009 -2.16294 D24 -0.09618 0.00000 0.00000 0.00196 0.00196 -0.09422 D25 -0.02654 0.00000 0.00000 0.00059 0.00059 -0.02595 D26 3.12017 0.00001 0.00000 0.00057 0.00057 3.12074 D27 3.13342 -0.00001 0.00000 0.00006 0.00005 3.13348 D28 -0.00305 0.00000 0.00000 0.00004 0.00003 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13667 0.00001 0.00000 -0.00002 -0.00002 -3.13669 D31 3.13667 -0.00001 0.00000 0.00002 0.00002 3.13669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02654 0.00000 0.00000 -0.00059 -0.00059 0.02595 D34 -3.13342 0.00001 0.00000 -0.00005 -0.00005 -3.13348 D35 -3.12017 -0.00001 0.00000 -0.00057 -0.00057 -3.12074 D36 0.00305 0.00000 0.00000 -0.00003 -0.00003 0.00302 D37 0.87712 0.00014 0.00000 0.00311 0.00311 0.88023 D38 1.34473 0.00010 0.00000 0.00246 0.00245 1.34718 D39 2.68373 0.00013 0.00000 -0.00293 -0.00291 2.68081 D40 -1.02373 0.00002 0.00000 0.00207 0.00208 -1.02166 D41 3.05989 0.00007 0.00000 0.00293 0.00292 3.06281 D42 -2.75569 0.00003 0.00000 0.00227 0.00226 -2.75342 D43 -1.41669 0.00006 0.00000 -0.00312 -0.00310 -1.41980 D44 1.15903 -0.00005 0.00000 0.00189 0.00189 1.16092 D45 -0.87712 -0.00014 0.00000 -0.00312 -0.00311 -0.88023 D46 -1.34473 -0.00010 0.00000 -0.00246 -0.00246 -1.34718 D47 -2.68372 -0.00013 0.00000 0.00293 0.00291 -2.68081 D48 1.02373 -0.00002 0.00000 -0.00207 -0.00207 1.02166 D49 -3.05989 -0.00007 0.00000 -0.00293 -0.00292 -3.06281 D50 2.75569 -0.00003 0.00000 -0.00228 -0.00227 2.75342 D51 1.41670 -0.00006 0.00000 0.00311 0.00310 1.41979 D52 -1.15904 0.00005 0.00000 -0.00189 -0.00188 -1.16092 Item Value Threshold Converged? Maximum Force 0.001177 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.019261 0.001800 NO RMS Displacement 0.004060 0.001200 NO Predicted change in Energy= 2.350447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908367 -0.284659 0.007065 2 6 0 -1.908360 -1.744652 0.007018 3 6 0 -3.052443 -2.428266 0.596649 4 6 0 -4.102196 -1.738710 1.104807 5 6 0 -4.102204 -0.290695 1.104853 6 6 0 -3.052458 0.398905 0.596740 7 6 0 -0.768712 0.398984 -0.342376 8 6 0 -0.768697 -2.428260 -0.342469 9 1 0 -3.034711 -3.518017 0.596419 10 1 0 -4.967775 -2.246537 1.529033 11 1 0 -4.967789 0.217096 1.529111 12 1 0 -3.034738 1.488656 0.596580 13 1 0 -0.077812 0.077344 -1.115894 14 1 0 -0.077802 -2.106563 -1.115967 15 16 0 0.561322 -1.014678 1.017116 16 8 0 1.874022 -1.014654 0.460997 17 8 0 0.176596 -1.014727 2.387988 18 1 0 -0.652169 1.451608 -0.111214 19 1 0 -0.652143 -3.480898 -0.111375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459993 0.000000 3 C 2.500313 1.457367 0.000000 4 C 2.851699 2.453180 1.354877 0.000000 5 C 2.453180 2.851699 2.435052 1.448016 0.000000 6 C 1.457367 2.500313 2.827170 2.435052 1.354877 7 C 1.374151 2.452763 3.753736 4.216182 3.698959 8 C 2.452763 1.374151 2.469299 3.698959 4.216182 9 H 3.474275 2.181945 1.089895 2.136332 3.437099 10 H 3.940219 3.453758 2.137958 1.089534 2.180473 11 H 3.453758 3.940219 3.396465 2.180473 1.089534 12 H 2.181945 3.474275 3.916961 3.437099 2.136332 13 H 2.177847 2.816293 4.249625 4.942189 4.611171 14 H 2.816293 2.177847 3.447468 4.611171 4.942189 15 S 2.766314 2.766313 3.903116 4.720202 4.720203 16 O 3.878842 3.878841 5.127061 6.054249 6.054250 17 O 3.247901 3.247899 3.953944 4.525347 4.525349 18 H 2.146310 3.436287 4.616904 4.853815 4.051812 19 H 3.436287 2.146310 2.714917 4.051812 4.853816 6 7 8 9 10 6 C 0.000000 7 C 2.469299 0.000000 8 C 3.753736 2.827244 0.000000 9 H 3.916961 4.621578 2.684007 0.000000 10 H 3.396465 5.304063 4.600847 2.494628 0.000000 11 H 2.137958 4.600847 5.304064 4.307873 2.463633 12 H 1.089895 2.684007 4.621578 5.006672 4.307873 13 H 3.447468 1.085875 2.711745 4.960028 6.025596 14 H 4.249625 2.711746 1.085875 3.696996 5.561246 15 S 3.903118 2.369736 2.369734 4.401720 5.687745 16 O 5.127063 3.102873 3.102871 5.511880 7.033380 17 O 3.953949 3.216686 3.216683 4.448445 5.359078 18 H 2.714916 1.083990 3.888500 5.556475 5.915331 19 H 4.616904 3.888500 1.083990 2.485755 4.779045 11 12 13 14 15 11 H 0.000000 12 H 2.494628 0.000000 13 H 5.561246 3.696996 0.000000 14 H 6.025595 4.960028 2.183907 0.000000 15 S 5.687747 4.401724 2.480068 2.480069 0.000000 16 O 7.033381 5.511884 2.736550 2.736549 1.425641 17 O 5.359081 4.448453 3.678931 3.678930 1.423833 18 H 4.779044 2.485755 1.796627 3.741658 2.971237 19 H 5.915332 5.556475 3.741657 1.796627 2.971233 16 17 18 19 16 O 0.000000 17 O 2.567985 0.000000 18 H 3.576522 3.607723 0.000000 19 H 3.576517 3.607716 4.932505 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656017 0.729998 -0.645299 2 6 0 -0.656015 -0.729994 -0.645303 3 6 0 -1.801627 -1.413585 -0.058620 4 6 0 -2.852692 -0.724010 0.446792 5 6 0 -2.852693 0.724005 0.446794 6 6 0 -1.801630 1.413585 -0.058615 7 6 0 0.484545 1.413626 -0.991803 8 6 0 0.484547 -1.413618 -0.991811 9 1 0 -1.783899 -2.503336 -0.058772 10 1 0 -3.719371 -1.231821 0.868786 11 1 0 -3.719374 1.231812 0.868791 12 1 0 -1.783905 2.503336 -0.058762 13 1 0 1.177447 1.091960 -1.763517 14 1 0 1.177447 -1.091947 -1.763524 15 16 0 1.811041 0.000000 0.371178 16 8 0 3.125179 0.000001 -0.181534 17 8 0 1.422760 -0.000007 1.741046 18 1 0 0.600492 2.466256 -0.760371 19 1 0 0.600497 -2.466249 -0.760383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039473 0.7010194 0.6546281 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6916587996 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Cheletropic\SO2_cheletropic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000326 -0.000001 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400102668323E-02 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193164 0.000159775 -0.000081640 2 6 0.000193172 -0.000159776 -0.000081654 3 6 -0.000071838 -0.000007120 0.000060672 4 6 0.000036302 -0.000080470 -0.000013604 5 6 0.000036302 0.000080464 -0.000013605 6 6 -0.000071831 0.000007118 0.000060676 7 6 -0.000318029 0.000010569 -0.000110175 8 6 -0.000318038 -0.000010557 -0.000110171 9 1 -0.000000712 -0.000001328 -0.000001390 10 1 -0.000002217 -0.000000886 -0.000001185 11 1 -0.000002220 0.000000887 -0.000001183 12 1 -0.000000710 0.000001324 -0.000001388 13 1 0.000035810 -0.000014159 0.000050716 14 1 0.000035810 0.000014174 0.000050736 15 16 0.000222288 -0.000000044 0.000150545 16 8 0.000029585 0.000000026 0.000002136 17 8 -0.000020815 0.000000026 0.000021962 18 1 0.000011997 -0.000007957 0.000009280 19 1 0.000011980 0.000007934 0.000009273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318038 RMS 0.000091971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173658 RMS 0.000037408 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04076 0.00524 0.00595 0.00701 0.00830 Eigenvalues --- 0.00863 0.01058 0.01396 0.01585 0.01608 Eigenvalues --- 0.01739 0.01967 0.02114 0.02226 0.02305 Eigenvalues --- 0.02551 0.02864 0.03020 0.03204 0.03509 Eigenvalues --- 0.03613 0.04361 0.06525 0.07898 0.10246 Eigenvalues --- 0.10355 0.10916 0.11043 0.11055 0.11464 Eigenvalues --- 0.14753 0.14853 0.15956 0.22823 0.23453 Eigenvalues --- 0.25900 0.26183 0.26975 0.27099 0.27503 Eigenvalues --- 0.27976 0.30251 0.36520 0.38666 0.42344 Eigenvalues --- 0.49914 0.52521 0.57240 0.61194 0.64380 Eigenvalues --- 0.70771 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.52566 -0.52565 0.29732 -0.29730 0.24558 D22 R20 R19 A29 R5 1 -0.24557 -0.11103 -0.11101 0.10978 0.09191 RFO step: Lambda0=1.969492478D-06 Lambda=-5.95860743D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066277 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75899 0.00011 0.00000 -0.00028 -0.00028 2.75871 R2 2.75402 0.00006 0.00000 -0.00011 -0.00011 2.75391 R3 2.59677 -0.00017 0.00000 0.00025 0.00025 2.59702 R4 2.75402 0.00006 0.00000 -0.00011 -0.00011 2.75391 R5 2.59677 -0.00017 0.00000 0.00025 0.00025 2.59702 R6 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73635 0.00007 0.00000 -0.00006 -0.00006 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R14 4.47815 0.00014 0.00000 -0.00321 -0.00321 4.47494 R15 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R16 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R17 4.47815 0.00014 0.00000 -0.00321 -0.00321 4.47494 R18 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R19 4.68665 0.00000 0.00000 -0.00136 -0.00136 4.68529 R20 4.68665 0.00000 0.00000 -0.00136 -0.00136 4.68529 R21 2.69407 0.00003 0.00000 0.00014 0.00014 2.69421 R22 2.69066 0.00003 0.00000 0.00019 0.00019 2.69084 A1 2.05902 -0.00001 0.00000 0.00007 0.00007 2.05909 A2 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A3 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A4 2.05902 -0.00001 0.00000 0.00007 0.00007 2.05909 A5 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A6 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A7 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A8 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A11 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A12 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A13 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A14 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A15 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A16 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A17 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A20 1.59361 0.00003 0.00000 0.00077 0.00077 1.59438 A21 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A22 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A23 1.97861 -0.00003 0.00000 -0.00069 -0.00069 1.97792 A24 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A25 1.59361 0.00003 0.00000 0.00077 0.00077 1.59438 A26 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A27 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A28 1.97861 -0.00003 0.00000 -0.00069 -0.00069 1.97792 A29 1.27835 -0.00006 0.00000 0.00063 0.00063 1.27898 A30 1.18594 -0.00002 0.00000 0.00066 0.00066 1.18660 A31 1.86816 0.00002 0.00000 0.00123 0.00123 1.86939 A32 1.98309 -0.00001 0.00000 -0.00068 -0.00068 1.98241 A33 1.18594 -0.00002 0.00000 0.00066 0.00066 1.18660 A34 1.86816 0.00002 0.00000 0.00123 0.00123 1.86939 A35 1.98309 -0.00001 0.00000 -0.00068 -0.00068 1.98241 A36 0.91185 0.00000 0.00000 0.00056 0.00056 0.91241 A37 1.47243 0.00002 0.00000 0.00121 0.00121 1.47364 A38 2.43173 -0.00001 0.00000 -0.00048 -0.00048 2.43125 A39 1.47243 0.00002 0.00000 0.00122 0.00121 1.47364 A40 2.43173 -0.00001 0.00000 -0.00048 -0.00048 2.43125 A41 2.24512 0.00000 0.00000 -0.00090 -0.00090 2.24422 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96324 0.00000 0.00000 0.00077 0.00077 -2.96247 D3 2.96324 0.00000 0.00000 -0.00077 -0.00077 2.96247 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02529 0.00000 0.00000 -0.00005 -0.00005 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13340 D7 -2.98565 0.00000 0.00000 0.00078 0.00078 -2.98486 D8 0.17305 0.00000 0.00000 0.00084 0.00084 0.17388 D9 0.64050 -0.00006 0.00000 0.00233 0.00233 0.64283 D10 -0.79409 0.00000 0.00000 0.00085 0.00084 -0.79325 D11 -2.86282 0.00000 0.00000 0.00120 0.00120 -2.86162 D12 -2.68565 -0.00006 0.00000 0.00152 0.00152 -2.68413 D13 2.16295 0.00000 0.00000 0.00004 0.00004 2.16299 D14 0.09422 0.00000 0.00000 0.00040 0.00040 0.09461 D15 0.02529 0.00000 0.00000 0.00005 0.00005 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13340 D17 2.98565 0.00000 0.00000 -0.00078 -0.00078 2.98486 D18 -0.17304 0.00000 0.00000 -0.00084 -0.00084 -0.17388 D19 -0.64050 0.00006 0.00000 -0.00233 -0.00233 -0.64283 D20 0.79409 0.00000 0.00000 -0.00085 -0.00085 0.79325 D21 2.86282 0.00000 0.00000 -0.00120 -0.00120 2.86162 D22 2.68565 0.00006 0.00000 -0.00152 -0.00152 2.68413 D23 -2.16294 0.00000 0.00000 -0.00004 -0.00004 -2.16299 D24 -0.09422 0.00000 0.00000 -0.00040 -0.00040 -0.09461 D25 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D26 3.12074 0.00000 0.00000 -0.00006 -0.00006 3.12068 D27 3.13348 0.00000 0.00000 0.00001 0.00001 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D31 3.13669 0.00000 0.00000 0.00001 0.00001 3.13669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02595 0.00000 0.00000 0.00005 0.00005 0.02600 D34 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D35 -3.12074 0.00000 0.00000 0.00006 0.00006 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.88023 -0.00003 0.00000 -0.00049 -0.00049 0.87974 D38 1.34718 -0.00002 0.00000 -0.00038 -0.00038 1.34681 D39 2.68081 -0.00002 0.00000 0.00070 0.00070 2.68151 D40 -1.02166 0.00000 0.00000 -0.00008 -0.00008 -1.02174 D41 3.06281 -0.00001 0.00000 -0.00046 -0.00046 3.06235 D42 -2.75342 0.00000 0.00000 -0.00035 -0.00035 -2.75377 D43 -1.41980 -0.00001 0.00000 0.00072 0.00072 -1.41908 D44 1.16092 0.00001 0.00000 -0.00005 -0.00005 1.16087 D45 -0.88023 0.00003 0.00000 0.00049 0.00049 -0.87974 D46 -1.34718 0.00002 0.00000 0.00038 0.00038 -1.34681 D47 -2.68081 0.00002 0.00000 -0.00069 -0.00069 -2.68151 D48 1.02166 0.00000 0.00000 0.00007 0.00007 1.02174 D49 -3.06281 0.00001 0.00000 0.00046 0.00046 -3.06235 D50 2.75342 0.00000 0.00000 0.00035 0.00035 2.75377 D51 1.41979 0.00001 0.00000 -0.00072 -0.00072 1.41908 D52 -1.16092 -0.00001 0.00000 0.00005 0.00005 -1.16087 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002970 0.001800 NO RMS Displacement 0.000663 0.001200 YES Predicted change in Energy= 6.868626D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908607 -0.284733 0.006935 2 6 0 -1.908599 -1.744579 0.006887 3 6 0 -3.052539 -2.428261 0.596569 4 6 0 -4.102304 -1.738695 1.104778 5 6 0 -4.102311 -0.290710 1.104825 6 6 0 -3.052553 0.398899 0.596661 7 6 0 -0.768379 0.398569 -0.341830 8 6 0 -0.768365 -2.427847 -0.341922 9 1 0 -3.034793 -3.518008 0.596325 10 1 0 -4.967860 -2.246548 1.529021 11 1 0 -4.967872 0.217107 1.529101 12 1 0 -3.034818 1.488646 0.596488 13 1 0 -0.078170 0.077656 -1.116286 14 1 0 -0.078160 -2.106876 -1.116358 15 16 0 0.561076 -1.014677 1.015697 16 8 0 1.874487 -1.014652 0.461071 17 8 0 0.175974 -1.014723 2.386565 18 1 0 -0.651333 1.450926 -0.109642 19 1 0 -0.651309 -3.480218 -0.109803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457307 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216115 9 H 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453685 2.137976 1.089534 2.180463 11 H 3.453685 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474153 3.916947 3.437094 2.136366 13 H 2.177946 2.816475 4.249748 4.942257 4.611154 14 H 2.816474 2.177946 3.447367 4.611154 4.942257 15 S 2.765818 2.765818 3.902832 4.720090 4.720090 16 O 3.879538 3.879538 5.127595 6.054802 6.054801 17 O 3.246690 3.246691 3.952906 4.524464 4.524464 18 H 2.146355 3.435920 4.616558 4.853627 4.051849 19 H 3.435920 2.146355 2.715047 4.051849 4.853627 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684297 0.000000 10 H 3.396481 5.303995 4.600983 2.494650 0.000000 11 H 2.137976 4.600983 5.303995 4.307893 2.463655 12 H 1.089891 2.684297 4.621292 5.006654 4.307893 13 H 3.447367 1.085890 2.711744 4.960187 6.025665 14 H 4.249748 2.711744 1.085890 3.696790 5.561178 15 S 3.902832 2.368036 2.368036 4.401455 5.687718 16 O 5.127595 3.102673 3.102674 5.512360 7.033903 17 O 3.952906 3.214550 3.214550 4.447518 5.358339 18 H 2.715047 1.084004 3.887484 5.556039 5.915144 19 H 4.616558 3.887484 1.084004 2.486171 4.779153 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561178 3.696790 0.000000 14 H 6.025665 4.960186 2.184532 0.000000 15 S 5.687718 4.401456 2.479350 2.479350 0.000000 16 O 7.033903 5.512360 2.737528 2.737528 1.425713 17 O 5.358339 4.447518 3.678022 3.678022 1.423931 18 H 4.779153 2.486171 1.796585 3.741652 2.969094 19 H 5.915144 5.556039 3.741652 1.796585 2.969094 16 17 18 19 16 O 0.000000 17 O 2.567581 0.000000 18 H 3.575549 3.604845 0.000000 19 H 3.575549 3.604846 4.931143 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656046 0.729923 -0.645262 2 6 0 -0.656046 -0.729923 -0.645262 3 6 0 -1.801645 -1.413580 -0.058781 4 6 0 -2.852833 -0.723992 0.446448 5 6 0 -2.852833 0.723992 0.446448 6 6 0 -1.801645 1.413580 -0.058781 7 6 0 0.485162 1.413208 -0.990838 8 6 0 0.485162 -1.413208 -0.990838 9 1 0 -1.783904 -2.503327 -0.058939 10 1 0 -3.719582 -1.231827 0.868269 11 1 0 -3.719582 1.231827 0.868269 12 1 0 -1.783904 2.503327 -0.058940 13 1 0 1.177547 1.092266 -1.763338 14 1 0 1.177547 -1.092266 -1.763338 15 16 0 1.810783 0.000000 0.370473 16 8 0 3.125750 0.000000 -0.180454 17 8 0 1.421823 0.000000 1.740250 18 1 0 0.601560 2.465572 -0.758356 19 1 0 0.601559 -2.465572 -0.758356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052783 0.7011204 0.6546369 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7116937255 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Cheletropic\SO2_cheletropic_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000067 0.000000 Ang= 0.01 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) = 0.400173707391E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006070 0.000005207 -0.000002700 2 6 0.000006087 -0.000005227 -0.000002703 3 6 -0.000002296 -0.000000430 0.000002139 4 6 0.000001096 -0.000002632 -0.000000370 5 6 0.000001085 0.000002638 -0.000000367 6 6 -0.000002294 0.000000428 0.000002146 7 6 -0.000009373 0.000000349 -0.000004323 8 6 -0.000009377 -0.000000345 -0.000004317 9 1 -0.000000050 -0.000000052 -0.000000094 10 1 -0.000000083 -0.000000035 -0.000000041 11 1 -0.000000079 0.000000033 -0.000000045 12 1 -0.000000051 0.000000057 -0.000000094 13 1 0.000000860 -0.000000200 0.000001608 14 1 0.000000856 0.000000188 0.000001620 15 16 0.000005623 0.000000045 0.000005433 16 8 0.000000914 -0.000000017 -0.000000174 17 8 -0.000000047 -0.000000016 0.000001177 18 1 0.000000531 -0.000000385 0.000000558 19 1 0.000000529 0.000000396 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009377 RMS 0.000002855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005286 RMS 0.000001165 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03911 0.00524 0.00595 0.00698 0.00831 Eigenvalues --- 0.00863 0.01058 0.01396 0.01507 0.01608 Eigenvalues --- 0.01740 0.01967 0.02136 0.02226 0.02306 Eigenvalues --- 0.02551 0.02864 0.03023 0.03212 0.03509 Eigenvalues --- 0.03608 0.04342 0.06523 0.07897 0.10261 Eigenvalues --- 0.10355 0.10916 0.11043 0.11055 0.11464 Eigenvalues --- 0.14753 0.14854 0.15955 0.22822 0.23454 Eigenvalues --- 0.25901 0.26183 0.26977 0.27099 0.27503 Eigenvalues --- 0.27976 0.30255 0.36558 0.38666 0.42345 Eigenvalues --- 0.49914 0.52522 0.57239 0.61222 0.64380 Eigenvalues --- 0.70772 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.52663 -0.52662 -0.29573 0.29570 -0.24153 D12 R20 R19 A29 R5 1 0.24151 -0.11666 -0.11665 0.10924 0.09014 RFO step: Lambda0=1.920332737D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R20 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R21 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R22 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A24 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A35 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A38 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A39 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A40 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A41 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D3 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D8 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D9 0.64283 0.00000 0.00000 0.00008 0.00008 0.64290 D10 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D11 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D12 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D13 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D14 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D18 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D19 -0.64283 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D20 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D21 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D22 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D23 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D24 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D40 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 -1.41908 0.00000 0.00000 0.00000 0.00000 -1.41907 D44 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D48 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D51 1.41908 0.00000 0.00000 0.00000 0.00000 1.41907 D52 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy= 6.813672D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8145 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8145 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.154 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3514 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1927 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7794 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3263 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.154 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3514 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.1927 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7794 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3262 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.28 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9871 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.1079 -DE/DX = 0.0 ! ! A32 A(7,15,17) 113.5839 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9871 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1079 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.584 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2773 -DE/DX = 0.0 ! ! A37 A(13,15,16) 84.4334 -DE/DX = 0.0 ! ! A38 A(13,15,17) 139.3001 -DE/DX = 0.0 ! ! A39 A(14,15,16) 84.4334 -DE/DX = 0.0 ! ! A40 A(14,15,17) 139.3002 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7373 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7373 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5307 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0201 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9627 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8312 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4497 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9587 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7892 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9299 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4209 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0201 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9627 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8312 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4497 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9587 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7892 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9299 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4209 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5353 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7193 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7193 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4055 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1664 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 153.639 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -58.5412 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 175.4595 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -157.7797 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) -81.307 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) 66.5128 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4055 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.639 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5411 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.4595 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 157.7797 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) 81.3071 -DE/DX = 0.0 ! ! D52 D(19,8,15,17) -66.5128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908607 -0.284733 0.006935 2 6 0 -1.908599 -1.744579 0.006887 3 6 0 -3.052539 -2.428261 0.596569 4 6 0 -4.102304 -1.738695 1.104778 5 6 0 -4.102311 -0.290710 1.104825 6 6 0 -3.052553 0.398899 0.596661 7 6 0 -0.768379 0.398569 -0.341830 8 6 0 -0.768365 -2.427847 -0.341922 9 1 0 -3.034793 -3.518008 0.596325 10 1 0 -4.967860 -2.246548 1.529021 11 1 0 -4.967872 0.217107 1.529101 12 1 0 -3.034818 1.488646 0.596488 13 1 0 -0.078170 0.077656 -1.116286 14 1 0 -0.078160 -2.106876 -1.116358 15 16 0 0.561076 -1.014677 1.015697 16 8 0 1.874487 -1.014652 0.461071 17 8 0 0.175974 -1.014723 2.386565 18 1 0 -0.651333 1.450926 -0.109642 19 1 0 -0.651309 -3.480218 -0.109803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457307 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216115 9 H 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453685 2.137976 1.089534 2.180463 11 H 3.453685 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474153 3.916947 3.437094 2.136366 13 H 2.177946 2.816475 4.249748 4.942257 4.611154 14 H 2.816474 2.177946 3.447367 4.611154 4.942257 15 S 2.765818 2.765818 3.902832 4.720090 4.720090 16 O 3.879538 3.879538 5.127595 6.054802 6.054801 17 O 3.246690 3.246691 3.952906 4.524464 4.524464 18 H 2.146355 3.435920 4.616558 4.853627 4.051849 19 H 3.435920 2.146355 2.715047 4.051849 4.853627 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684297 0.000000 10 H 3.396481 5.303995 4.600983 2.494650 0.000000 11 H 2.137976 4.600983 5.303995 4.307893 2.463655 12 H 1.089891 2.684297 4.621292 5.006654 4.307893 13 H 3.447367 1.085890 2.711744 4.960187 6.025665 14 H 4.249748 2.711744 1.085890 3.696790 5.561178 15 S 3.902832 2.368036 2.368036 4.401455 5.687718 16 O 5.127595 3.102673 3.102674 5.512360 7.033903 17 O 3.952906 3.214550 3.214550 4.447518 5.358339 18 H 2.715047 1.084004 3.887484 5.556039 5.915144 19 H 4.616558 3.887484 1.084004 2.486171 4.779153 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561178 3.696790 0.000000 14 H 6.025665 4.960186 2.184532 0.000000 15 S 5.687718 4.401456 2.479350 2.479350 0.000000 16 O 7.033903 5.512360 2.737528 2.737528 1.425713 17 O 5.358339 4.447518 3.678022 3.678022 1.423931 18 H 4.779153 2.486171 1.796585 3.741652 2.969094 19 H 5.915144 5.556039 3.741652 1.796585 2.969094 16 17 18 19 16 O 0.000000 17 O 2.567581 0.000000 18 H 3.575549 3.604845 0.000000 19 H 3.575549 3.604846 4.931143 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656046 0.729923 -0.645262 2 6 0 -0.656046 -0.729923 -0.645262 3 6 0 -1.801645 -1.413580 -0.058781 4 6 0 -2.852833 -0.723992 0.446448 5 6 0 -2.852833 0.723992 0.446448 6 6 0 -1.801645 1.413580 -0.058781 7 6 0 0.485162 1.413208 -0.990838 8 6 0 0.485162 -1.413208 -0.990838 9 1 0 -1.783904 -2.503327 -0.058939 10 1 0 -3.719582 -1.231827 0.868269 11 1 0 -3.719582 1.231827 0.868269 12 1 0 -1.783904 2.503327 -0.058940 13 1 0 1.177547 1.092266 -1.763338 14 1 0 1.177547 -1.092266 -1.763338 15 16 0 1.810783 0.000000 0.370473 16 8 0 3.125750 0.000000 -0.180454 17 8 0 1.421823 0.000000 1.740250 18 1 0 0.601560 2.465572 -0.758356 19 1 0 0.601559 -2.465572 -0.758356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052783 0.7011204 0.6546369 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172170 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412627 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412627 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824297 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659636 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672865 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643899 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172171 4 C -0.125512 5 C -0.125512 6 C -0.172170 7 C -0.412627 8 C -0.412627 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 S 1.340364 16 O -0.672865 17 O -0.643899 18 H 0.165884 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016685 4 C 0.024715 5 C 0.024715 6 C -0.016684 7 C -0.071039 8 C -0.071040 15 S 1.340364 16 O -0.672865 17 O -0.643899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116937255D+02 E-N=-6.035223086675D+02 KE=-3.434125107957D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C8H8O2S1|CP2215|20-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.9086066464,-0.2847329521,0. 0069348962|C,-1.9085994829,-1.7445789161,0.006887236|C,-3.0525387901,- 2.4282606161,0.596568944|C,-4.1023039427,-1.7386946787,1.1047775414|C, -4.10231111,-0.2907104981,1.1048247049|C,-3.0525527869,0.3988989681,0. 5966610699|C,-0.7683793363,0.3985691646,-0.341829564|C,-0.7683654607,- 2.4278470256,-0.3419219883|H,-3.0347931385,-3.5180076014,0.5963251748| H,-4.9678596252,-2.2465480313,1.529021046|H,-4.9678718507,0.2171066387 ,1.5291012636|H,-3.0348179474,1.4886461384,0.5964882995|H,-0.078170130 7,0.0776557137,-1.1162860228|H,-0.078159592,-2.1068760793,-1.116357629 6|S,0.5610756417,-1.0146769039,1.015697262|O,1.8744865827,-1.014651692 7,0.461070812|O,0.1759739726,-1.0147230722,2.3865645175|H,-0.651332809 ,1.4509257548,-0.1096422011|H,-0.6513085073,-3.480217631,-0.109803362| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=5.774e-009|RMSF= 2.855e-006|Dipole=-1.2699181,0.0000179,-0.7647642|PG=C01 [X(C8H8O2S1)] ||@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 15:08:57 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Cheletropic\SO2_cheletropic_optimisedTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9086066464,-0.2847329521,0.0069348962 C,0,-1.9085994829,-1.7445789161,0.006887236 C,0,-3.0525387901,-2.4282606161,0.596568944 C,0,-4.1023039427,-1.7386946787,1.1047775414 C,0,-4.10231111,-0.2907104981,1.1048247049 C,0,-3.0525527869,0.3988989681,0.5966610699 C,0,-0.7683793363,0.3985691646,-0.341829564 C,0,-0.7683654607,-2.4278470256,-0.3419219883 H,0,-3.0347931385,-3.5180076014,0.5963251748 H,0,-4.9678596252,-2.2465480313,1.529021046 H,0,-4.9678718507,0.2171066387,1.5291012636 H,0,-3.0348179474,1.4886461384,0.5964882995 H,0,-0.0781701307,0.0776557137,-1.1162860228 H,0,-0.078159592,-2.1068760793,-1.1163576296 S,0,0.5610756417,-1.0146769039,1.015697262 O,0,1.8744865827,-1.0146516927,0.461070812 O,0,0.1759739726,-1.0147230722,2.3865645175 H,0,-0.651332809,1.4509257548,-0.1096422011 H,0,-0.6513085073,-3.480217631,-0.109803362 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9774 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8145 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3817 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8145 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3817 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4123 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4123 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.154 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3514 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.1927 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.7794 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 113.3263 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.154 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3514 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.1927 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.7794 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 113.3262 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.28 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9871 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 107.1079 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 113.5839 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9871 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.1079 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.584 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.2773 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 84.4334 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 139.3001 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 84.4334 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 139.3002 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.5844 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7373 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7373 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4521 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5307 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0201 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9627 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8312 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4497 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.9587 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7892 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9299 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.4209 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4521 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5307 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0201 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9627 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8312 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4497 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9587 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7892 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9299 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.4209 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8018 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5353 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1731 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7193 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7193 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5353 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8018 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1731 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4055 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1664 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 153.639 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -58.5412 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 175.4595 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -157.7797 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) -81.307 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) 66.5128 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.4055 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.1664 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.639 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.5411 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -175.4595 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 157.7797 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) 81.3071 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) -66.5128 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908607 -0.284733 0.006935 2 6 0 -1.908599 -1.744579 0.006887 3 6 0 -3.052539 -2.428261 0.596569 4 6 0 -4.102304 -1.738695 1.104778 5 6 0 -4.102311 -0.290710 1.104825 6 6 0 -3.052553 0.398899 0.596661 7 6 0 -0.768379 0.398569 -0.341830 8 6 0 -0.768365 -2.427847 -0.341922 9 1 0 -3.034793 -3.518008 0.596325 10 1 0 -4.967860 -2.246548 1.529021 11 1 0 -4.967872 0.217107 1.529101 12 1 0 -3.034818 1.488646 0.596488 13 1 0 -0.078170 0.077656 -1.116286 14 1 0 -0.078160 -2.106876 -1.116358 15 16 0 0.561076 -1.014677 1.015697 16 8 0 1.874487 -1.014652 0.461071 17 8 0 0.175974 -1.014723 2.386565 18 1 0 -0.651333 1.450926 -0.109642 19 1 0 -0.651309 -3.480218 -0.109803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457307 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216115 9 H 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453685 2.137976 1.089534 2.180463 11 H 3.453685 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474153 3.916947 3.437094 2.136366 13 H 2.177946 2.816475 4.249748 4.942257 4.611154 14 H 2.816474 2.177946 3.447367 4.611154 4.942257 15 S 2.765818 2.765818 3.902832 4.720090 4.720090 16 O 3.879538 3.879538 5.127595 6.054802 6.054801 17 O 3.246690 3.246691 3.952906 4.524464 4.524464 18 H 2.146355 3.435920 4.616558 4.853627 4.051849 19 H 3.435920 2.146355 2.715047 4.051849 4.853627 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684297 0.000000 10 H 3.396481 5.303995 4.600983 2.494650 0.000000 11 H 2.137976 4.600983 5.303995 4.307893 2.463655 12 H 1.089891 2.684297 4.621292 5.006654 4.307893 13 H 3.447367 1.085890 2.711744 4.960187 6.025665 14 H 4.249748 2.711744 1.085890 3.696790 5.561178 15 S 3.902832 2.368036 2.368036 4.401455 5.687718 16 O 5.127595 3.102673 3.102674 5.512360 7.033903 17 O 3.952906 3.214550 3.214550 4.447518 5.358339 18 H 2.715047 1.084004 3.887484 5.556039 5.915144 19 H 4.616558 3.887484 1.084004 2.486171 4.779153 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561178 3.696790 0.000000 14 H 6.025665 4.960186 2.184532 0.000000 15 S 5.687718 4.401456 2.479350 2.479350 0.000000 16 O 7.033903 5.512360 2.737528 2.737528 1.425713 17 O 5.358339 4.447518 3.678022 3.678022 1.423931 18 H 4.779153 2.486171 1.796585 3.741652 2.969094 19 H 5.915144 5.556039 3.741652 1.796585 2.969094 16 17 18 19 16 O 0.000000 17 O 2.567581 0.000000 18 H 3.575549 3.604845 0.000000 19 H 3.575549 3.604846 4.931143 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656046 0.729923 -0.645262 2 6 0 -0.656046 -0.729923 -0.645262 3 6 0 -1.801645 -1.413580 -0.058781 4 6 0 -2.852833 -0.723992 0.446448 5 6 0 -2.852833 0.723992 0.446448 6 6 0 -1.801645 1.413580 -0.058781 7 6 0 0.485162 1.413208 -0.990838 8 6 0 0.485162 -1.413208 -0.990838 9 1 0 -1.783904 -2.503327 -0.058939 10 1 0 -3.719582 -1.231827 0.868269 11 1 0 -3.719582 1.231827 0.868269 12 1 0 -1.783904 2.503327 -0.058940 13 1 0 1.177547 1.092266 -1.763338 14 1 0 1.177547 -1.092266 -1.763338 15 16 0 1.810783 0.000000 0.370473 16 8 0 3.125750 0.000000 -0.180454 17 8 0 1.421823 0.000000 1.740250 18 1 0 0.601560 2.465572 -0.758356 19 1 0 0.601559 -2.465572 -0.758356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052783 0.7011204 0.6546369 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7116937255 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Cheletropic\SO2_cheletropic_optimisedTS.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) = 0.400173707777E-02 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172170 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412627 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412627 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824297 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659636 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672865 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643899 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172171 4 C -0.125512 5 C -0.125512 6 C -0.172170 7 C -0.412627 8 C -0.412627 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 S 1.340364 16 O -0.672865 17 O -0.643899 18 H 0.165884 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 7 C -0.071040 8 C -0.071040 15 S 1.340364 16 O -0.672865 17 O -0.643899 APT charges: 1 1 C -0.081976 2 C -0.081976 3 C -0.166468 4 C -0.161549 5 C -0.161549 6 C -0.166467 7 C -0.264693 8 C -0.264693 9 H 0.179004 10 H 0.190463 11 H 0.190463 12 H 0.179004 13 H 0.123266 14 H 0.123266 15 S 1.671519 16 O -0.955817 17 O -0.792358 18 H 0.220283 19 H 0.220283 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081976 2 C -0.081976 3 C 0.012537 4 C 0.028914 5 C 0.028914 6 C 0.012537 7 C 0.078856 8 C 0.078856 15 S 1.671519 16 O -0.955817 17 O -0.792358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116937255D+02 E-N=-6.035223086821D+02 KE=-3.434125108114D+01 Exact polarizability: 160.780 0.000 107.373 -19.758 0.000 61.761 Approx polarizability: 131.066 0.000 83.333 -27.282 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.5855 -1.6242 -1.5242 -0.2527 -0.0181 0.8000 Low frequencies --- 1.4207 73.6307 77.7397 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2121206 77.6697916 29.4634739 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.5855 73.6307 77.7397 Red. masses -- 5.9708 7.6309 6.2037 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 10.2027 3.4689 1.5960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.07 0.04 -0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 9 1 0.02 0.02 -0.02 0.09 0.00 -0.01 0.20 0.05 0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 11 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 12 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 -0.20 0.05 -0.39 13 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.05 14 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 17 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 18 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 -0.10 0.08 -0.10 19 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 4 5 6 A A A Frequencies -- 97.9613 149.9221 165.3643 Red. masses -- 6.5299 10.1532 4.0964 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9907 16.4985 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 2 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 3 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 4 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 5 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 6 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 7 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 8 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 9 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 10 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 11 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 12 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 13 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 14 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 15 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 18 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 19 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6210 241.4283 287.6645 Red. masses -- 5.2896 13.2163 3.8463 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2494 83.8111 24.9353 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 7 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 13 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 14 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 17 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 18 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 19 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 10 11 12 A A A Frequencies -- 366.2076 410.2180 442.5058 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4883 0.5065 0.9950 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 19 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 13 14 15 A A A Frequencies -- 449.2674 486.3358 558.3642 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.1010 0.3609 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 19 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 16 17 18 A A A Frequencies -- 708.2468 729.4198 741.3100 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3456 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 -0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 0.01 -0.02 0.01 0.00 -0.01 7 6 -0.02 0.04 -0.03 0.02 -0.02 0.05 -0.02 0.01 -0.04 8 6 0.02 0.04 0.03 0.02 0.02 0.05 0.02 0.01 0.04 9 1 0.20 -0.01 0.53 0.09 0.00 0.22 0.02 0.00 0.06 10 1 -0.06 0.03 -0.07 0.09 0.00 0.21 -0.02 0.01 0.01 11 1 0.06 0.03 0.07 0.09 0.00 0.21 0.02 0.01 -0.01 12 1 -0.20 -0.01 -0.53 0.09 0.00 0.22 -0.02 0.00 -0.06 13 1 -0.16 -0.06 -0.12 0.27 -0.15 0.32 -0.28 0.17 -0.34 14 1 0.16 -0.06 0.12 0.27 0.15 0.32 0.28 0.17 0.34 15 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 18 1 0.02 0.06 -0.17 -0.19 0.10 -0.38 0.22 -0.13 0.45 19 1 -0.02 0.06 0.17 -0.19 -0.10 -0.38 -0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0149 820.6276 859.5254 Red. masses -- 1.2593 5.6166 2.7382 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9791 2.3848 6.3431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 0.20 0.14 -0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 0.14 -0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 0.14 0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 0.20 -0.14 -0.09 13 1 0.20 -0.04 0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 -0.13 -0.14 -0.07 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 18 1 -0.13 0.02 -0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 19 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 22 23 24 A A A Frequencies -- 894.3095 944.5331 955.8835 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6565 7.1863 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 -0.01 0.01 -0.04 0.02 -0.05 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 0.04 0.02 0.05 3 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 -0.04 -0.09 0.00 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 -0.02 0.02 -0.03 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 0.02 0.02 0.03 6 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 0.04 -0.09 0.00 7 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 -0.04 0.07 0.07 8 6 0.01 0.03 -0.01 0.05 0.07 -0.07 0.04 0.07 -0.07 9 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 -0.05 -0.08 0.11 10 1 -0.16 0.03 -0.31 0.04 0.04 0.22 0.03 0.14 0.20 11 1 0.16 0.03 0.31 0.04 -0.04 0.22 -0.03 0.14 -0.20 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 0.05 -0.08 -0.11 13 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 -0.30 -0.39 -0.01 14 1 0.14 -0.08 0.08 0.30 -0.39 0.01 0.30 -0.39 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 18 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 0.33 0.06 -0.21 19 1 -0.11 0.02 0.06 -0.31 0.05 0.20 -0.33 0.06 0.21 25 26 27 A A A Frequencies -- 956.6675 976.2044 985.6467 Red. masses -- 1.6689 2.9048 1.6946 Frc consts -- 0.8999 1.6310 0.9700 IR Inten -- 21.3296 194.9169 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 11 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 13 1 -0.03 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 14 1 -0.03 -0.21 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 17 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 18 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 19 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1416 1049.1256 1103.5157 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3471 2.1927 3.3094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 3 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 -0.03 6 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 7 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 9 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 10 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 11 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 12 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 13 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 14 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 0.15 -0.35 0.29 -0.11 0.31 -0.04 -0.01 0.03 19 1 -0.25 -0.15 -0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 31 32 33 A A A Frequencies -- 1165.0156 1193.3612 1223.1987 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6458 IR Inten -- 11.2420 1.5615 220.8414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.06 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 18 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 19 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8146 1304.7061 1314.1226 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4116 56.0236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 0.02 -0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 0.04 0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 0.29 0.00 0.02 0.00 0.18 0.02 -0.09 10 1 -0.05 0.07 0.02 -0.10 0.20 0.05 0.05 -0.03 -0.02 11 1 0.05 0.07 -0.02 0.10 0.20 -0.05 0.05 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 -0.09 13 1 0.05 0.12 0.00 0.15 0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.01 0.00 0.43 0.01 -0.28 0.38 0.01 -0.26 19 1 0.07 -0.01 0.00 -0.43 0.01 0.28 0.38 -0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7709 1381.9458 1449.3278 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1685 2.1952 8.2277 IR Inten -- 0.1101 1.9047 28.9106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 19 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 40 41 42 A A A Frequencies -- 1532.4219 1640.6207 1652.0159 Red. masses -- 7.0154 9.5787 9.8629 Frc consts -- 9.7064 15.1905 15.8592 IR Inten -- 73.3452 3.5656 2.3311 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.08 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 8 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 14 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 15 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 19 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 43 44 45 A A A Frequencies -- 1729.2829 2698.7275 2702.1285 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4878 17.2374 90.0398 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 8 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 -0.38 0.14 0.42 14 1 0.01 0.00 0.02 -0.39 -0.15 0.42 -0.38 -0.14 0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 19 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0354 2748.4194 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4835 53.1461 58.9202 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0132 2761.6556 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1150 249.3996 21.1312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 0.02 0.03 -0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 8 6 -0.02 0.03 0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 -0.06 0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 11 1 0.10 -0.06 -0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 -0.23 0.11 0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 14 1 0.23 0.11 -0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.56 -0.12 0.03 0.23 0.05 0.06 0.52 0.12 19 1 0.07 -0.56 0.12 0.03 -0.23 0.05 0.06 -0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.995372574.081652756.85817 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00000 Z 0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00528 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.5 (Joules/Mol) 82.55389 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.94 215.70 237.92 (Kelvin) 327.50 347.36 413.88 526.89 590.21 636.67 646.39 699.73 803.36 1019.01 1049.47 1066.58 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.95 1509.46 1587.71 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.81 2360.48 2376.88 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188633D-43 -43.724382 -100.679109 Total V=0 0.613712D+17 16.787965 38.655717 Vib (Bot) 0.243568D-57 -57.613381 -132.659711 Vib (Bot) 1 0.279963D+01 0.447101 1.029488 Vib (Bot) 2 0.265006D+01 0.423255 0.974581 Vib (Bot) 3 0.209581D+01 0.321351 0.739938 Vib (Bot) 4 0.135253D+01 0.131146 0.301974 Vib (Bot) 5 0.122050D+01 0.086538 0.199260 Vib (Bot) 6 0.866188D+00 -0.062388 -0.143654 Vib (Bot) 7 0.811640D+00 -0.090636 -0.208698 Vib (Bot) 8 0.665623D+00 -0.176772 -0.407032 Vib (Bot) 9 0.498430D+00 -0.302396 -0.696293 Vib (Bot) 10 0.431218D+00 -0.365303 -0.841142 Vib (Bot) 11 0.389884D+00 -0.409065 -0.941906 Vib (Bot) 12 0.381931D+00 -0.418015 -0.962515 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072894 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277273 Vib (V=0) 0.792439D+03 2.898966 6.675115 Vib (V=0) 1 0.334393D+01 0.524257 1.207147 Vib (V=0) 2 0.319681D+01 0.504717 1.162154 Vib (V=0) 3 0.265462D+01 0.424003 0.976303 Vib (V=0) 4 0.194199D+01 0.288246 0.663712 Vib (V=0) 5 0.181895D+01 0.259820 0.598257 Vib (V=0) 6 0.150014D+01 0.176132 0.405559 Vib (V=0) 7 0.145329D+01 0.162352 0.373829 Vib (V=0) 8 0.133250D+01 0.124667 0.287056 Vib (V=0) 9 0.120600D+01 0.081346 0.187307 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125788 Vib (V=0) 12 0.112918D+01 0.052764 0.121494 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904659D+06 5.956485 13.715313 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006067 0.000005211 -0.000002704 2 6 0.000006084 -0.000005230 -0.000002707 3 6 -0.000002292 -0.000000430 0.000002139 4 6 0.000001094 -0.000002630 -0.000000370 5 6 0.000001083 0.000002635 -0.000000367 6 6 -0.000002291 0.000000428 0.000002146 7 6 -0.000009372 0.000000349 -0.000004321 8 6 -0.000009377 -0.000000345 -0.000004315 9 1 -0.000000050 -0.000000052 -0.000000094 10 1 -0.000000083 -0.000000035 -0.000000041 11 1 -0.000000079 0.000000033 -0.000000044 12 1 -0.000000051 0.000000057 -0.000000094 13 1 0.000000860 -0.000000199 0.000001609 14 1 0.000000856 0.000000188 0.000001620 15 16 0.000005625 0.000000042 0.000005436 16 8 0.000000912 -0.000000016 -0.000000177 17 8 -0.000000046 -0.000000016 0.000001177 18 1 0.000000532 -0.000000385 0.000000558 19 1 0.000000529 0.000000395 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009377 RMS 0.000002855 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005285 RMS 0.000001165 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04100 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38931 0.42780 Eigenvalues --- 0.49749 0.52278 0.55779 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.52912 -0.52912 0.29145 -0.29145 0.24289 D22 R20 R19 A29 R5 1 -0.24289 -0.11451 -0.11451 0.10810 0.09881 Angle between quadratic step and forces= 115.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R20 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R21 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R22 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A24 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A35 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A38 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A39 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A40 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A41 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D3 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D8 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D9 0.64283 0.00000 0.00000 0.00008 0.00008 0.64290 D10 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D11 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D12 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D13 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D14 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D18 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D19 -0.64283 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D20 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D21 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D22 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D23 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D24 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D40 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 -1.41908 0.00000 0.00000 0.00000 0.00000 -1.41907 D44 1.16087 0.00000 0.00000 -0.00002 -0.00002 1.16084 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D48 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D51 1.41908 0.00000 0.00000 -0.00001 -0.00001 1.41907 D52 -1.16087 0.00000 0.00000 0.00002 0.00002 -1.16084 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000105 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy= 6.829421D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8145 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8145 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.154 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3514 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1927 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7794 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3263 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.154 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3514 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.1927 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7794 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3262 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.28 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9871 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.1079 -DE/DX = 0.0 ! ! A32 A(7,15,17) 113.5839 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9871 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1079 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.584 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2773 -DE/DX = 0.0 ! ! A37 A(13,15,16) 84.4334 -DE/DX = 0.0 ! ! A38 A(13,15,17) 139.3001 -DE/DX = 0.0 ! ! A39 A(14,15,16) 84.4334 -DE/DX = 0.0 ! ! A40 A(14,15,17) 139.3002 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7373 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7373 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5307 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0201 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9627 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8312 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4497 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9587 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7892 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9299 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4209 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0201 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9627 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8312 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4497 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9587 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7892 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9299 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4209 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5353 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7193 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7193 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4055 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1664 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 153.639 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -58.5412 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 175.4595 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -157.7797 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) -81.307 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) 66.5128 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4055 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.639 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5411 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.4595 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 157.7797 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) 81.3071 -DE/DX = 0.0 ! ! 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EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 15:09:01 2018.