Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13100. 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 05-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.50362 -0.28898 1.7076 C -0.29426 0.88098 0.80545 C 0.42875 -1.39929 -0.19292 C -0.14199 -1.47364 1.19411 H -1.00566 -0.17116 2.66225 H -0.2772 -2.42548 1.69676 H 0.70847 -2.36854 -0.60618 H -0.62799 1.83866 1.20726 S -1.91658 0.60243 -1.00146 O -3.24663 0.22601 -0.46068 O -1.04777 -0.78072 -1.42805 C 1.57754 -0.40829 -0.19667 C 1.10061 0.93068 0.2258 C 2.82795 -0.75132 -0.52342 H 3.65205 -0.04511 -0.47762 H 3.07054 -1.76061 -0.84348 C 1.75908 2.08657 0.05913 H 2.73787 2.12789 -0.40923 H 1.33812 3.03173 0.38981 Add virtual bond connecting atoms O11 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4922 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3409 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.085 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0909 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.5113 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5017 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.022 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5172 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0849 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4843 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.6882 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.4828 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3372 calculate D2E/DX2 analytically ! ! R15 R(13,17) 1.3407 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0863 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0863 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0862 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.0473 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7791 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8951 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 115.0063 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 112.7783 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 113.2517 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 113.8052 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 107.567 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 108.8084 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 103.1676 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 112.676 calculate D2E/DX2 analytically ! ! A12 A(11,3,12) 110.5848 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 114.3603 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 124.3413 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.2494 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 110.2086 calculate D2E/DX2 analytically ! ! A17 A(3,11,9) 118.1714 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 110.217 calculate D2E/DX2 analytically ! ! A19 A(3,12,14) 122.7589 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 127.0166 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 112.1128 calculate D2E/DX2 analytically ! ! A22 A(2,13,17) 121.96 calculate D2E/DX2 analytically ! ! A23 A(12,13,17) 125.812 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 122.1645 calculate D2E/DX2 analytically ! ! A25 A(12,14,16) 121.2789 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 116.5553 calculate D2E/DX2 analytically ! ! A27 A(13,17,18) 121.9473 calculate D2E/DX2 analytically ! ! A28 A(13,17,19) 121.4673 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 116.5852 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 177.5041 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -50.5586 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) 3.3365 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 135.2738 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.884 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -176.5895 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 174.8465 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -2.627 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) 41.8418 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,17) -141.8475 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) 174.6409 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,17) -9.0484 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -179.3005 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -1.7406 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,1) -65.6707 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,6) 111.8892 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) 54.1589 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) -128.2812 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) 50.8226 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,9) 171.4112 calculate D2E/DX2 analytically ! ! D21 D(12,3,11,9) -67.8719 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) -59.4054 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,14) 119.6621 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) 173.4073 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,14) -7.5252 calculate D2E/DX2 analytically ! ! D26 D(11,3,12,13) 58.5322 calculate D2E/DX2 analytically ! ! D27 D(11,3,12,14) -122.4003 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) -103.3579 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) 11.6839 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,17) -164.456 calculate D2E/DX2 analytically ! ! D31 D(14,12,13,2) -167.3339 calculate D2E/DX2 analytically ! ! D32 D(14,12,13,17) 16.5261 calculate D2E/DX2 analytically ! ! D33 D(3,12,14,15) -177.0422 calculate D2E/DX2 analytically ! ! D34 D(3,12,14,16) 2.5245 calculate D2E/DX2 analytically ! ! D35 D(13,12,14,15) 1.8618 calculate D2E/DX2 analytically ! ! D36 D(13,12,14,16) -178.5715 calculate D2E/DX2 analytically ! ! D37 D(2,13,17,18) -176.4421 calculate D2E/DX2 analytically ! ! D38 D(2,13,17,19) 3.6992 calculate D2E/DX2 analytically ! ! D39 D(12,13,17,18) -0.6578 calculate D2E/DX2 analytically ! ! D40 D(12,13,17,19) 179.4835 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503622 -0.288976 1.707599 2 6 0 -0.294256 0.880984 0.805449 3 6 0 0.428749 -1.399290 -0.192919 4 6 0 -0.141990 -1.473644 1.194105 5 1 0 -1.005662 -0.171156 2.662246 6 1 0 -0.277200 -2.425477 1.696764 7 1 0 0.708470 -2.368537 -0.606180 8 1 0 -0.627994 1.838655 1.207261 9 16 0 -1.916581 0.602434 -1.001464 10 8 0 -3.246628 0.226006 -0.460685 11 8 0 -1.047774 -0.780718 -1.428051 12 6 0 1.577535 -0.408285 -0.196671 13 6 0 1.100605 0.930680 0.225802 14 6 0 2.827951 -0.751322 -0.523420 15 1 0 3.652046 -0.045113 -0.477615 16 1 0 3.070539 -1.760609 -0.843484 17 6 0 1.759077 2.086570 0.059133 18 1 0 2.737871 2.127886 -0.409234 19 1 0 1.338120 3.031732 0.389812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492151 0.000000 3 C 2.390415 2.592127 0.000000 4 C 1.340855 2.391341 1.501701 0.000000 5 H 1.085024 2.249620 3.423129 2.144258 0.000000 6 H 2.148493 3.424532 2.263256 1.084866 2.558276 7 H 3.338759 3.682057 1.090169 2.182920 4.295270 8 H 2.189205 1.090856 3.682594 3.347790 2.509772 9 S 3.182780 2.444271 3.187666 3.504254 3.853697 10 O 3.534224 3.278504 4.027615 3.907162 3.864241 11 O 3.220281 2.884018 2.021955 2.859422 4.135682 12 C 2.823419 2.483961 1.517173 2.454794 3.860381 13 C 2.501365 1.511323 2.460788 2.874444 3.403919 14 C 4.036160 3.765434 2.507043 3.506022 5.018132 15 H 4.701511 4.251730 3.507776 4.385209 5.618617 16 H 4.631237 4.584631 2.744602 3.815031 5.606418 17 C 3.671575 2.495316 3.739589 4.192534 4.417839 18 H 4.563933 3.496286 4.221351 4.882142 5.360375 19 H 4.019413 2.731872 4.560755 4.809992 4.573375 6 7 8 9 10 6 H 0.000000 7 H 2.505661 0.000000 8 H 4.306448 4.772334 0.000000 9 S 4.374500 3.984195 2.840275 0.000000 10 O 4.527963 4.732401 3.498560 1.484306 0.000000 11 O 3.614344 2.506199 3.739277 1.688168 2.604659 12 C 3.330796 2.183016 3.447336 3.725331 4.872841 13 C 3.914826 3.425025 2.185345 3.273734 4.457158 14 C 4.168210 2.667290 4.652611 4.956991 6.153017 15 H 5.082620 3.752262 4.970526 5.630572 6.904020 16 H 4.254676 2.450563 5.553324 5.520896 6.633232 17 C 5.214099 4.625408 2.660407 4.103411 5.365537 18 H 5.853118 4.937112 3.745098 4.933727 6.279651 19 H 5.839393 5.527329 2.440750 4.293042 5.441999 11 12 13 14 15 11 O 0.000000 12 C 2.923568 0.000000 13 C 3.206188 1.482826 0.000000 14 C 3.980008 1.337153 2.524716 0.000000 15 H 4.851056 2.124716 2.820783 1.086260 0.000000 16 H 4.273454 2.115705 3.502435 1.086255 1.847955 17 C 4.279190 2.514497 1.340688 3.087959 2.900949 18 H 4.881503 2.797092 2.125374 2.882879 2.358456 19 H 4.850968 3.497856 2.120786 4.167144 3.946347 16 17 18 19 16 H 0.000000 17 C 4.163585 0.000000 18 H 3.926784 1.085869 0.000000 19 H 5.242979 1.086225 1.847895 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 -0.074908 -0.449218 1.812501 2 6 0 -0.035496 0.783180 0.972170 3 6 0 0.637159 -1.393039 -0.265056 4 6 0 0.261401 -1.580827 1.176696 5 1 0 -0.448410 -0.415300 2.830648 6 1 0 0.233032 -2.567420 1.626990 7 1 0 0.897243 -2.320086 -0.776339 8 1 0 -0.350140 1.696773 1.478446 9 16 0 -1.873499 0.538673 -0.620445 10 8 0 -3.102735 0.065310 0.063712 11 8 0 -1.015428 -0.771559 -1.250459 12 6 0 1.734576 -0.349087 -0.352548 13 6 0 1.265723 0.936381 0.218872 14 6 0 2.942422 -0.610086 -0.863398 15 1 0 3.736370 0.131114 -0.878517 16 1 0 3.179859 -1.584627 -1.280345 17 6 0 1.849198 2.130989 0.045918 18 1 0 2.753744 2.248735 -0.543186 19 1 0 1.439136 3.032284 0.492464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5904353 0.7700724 0.7134584 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.141554681577 -0.848898731965 3.425130818479 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.067077403864 1.479996198516 1.837134744732 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.204056162725 -2.632463025973 -0.500883140142 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.493976818925 -2.987330997180 2.223633287198 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.847371262214 -0.784802855668 5.349148957031 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.440367529129 -4.851720285361 3.074565613501 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 1.695543104470 -4.384326458429 -1.467067523340 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.661668752883 3.206435337021 2.793858734664 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S9 Shell 9 SPD 6 bf 21 - 29 -3.540399712304 1.017943996667 -1.172471146828 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O10 Shell 10 SP 6 bf 30 - 33 -5.863319570554 0.123418554618 0.120398773164 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 34 - 37 -1.918880602154 -1.458035415221 -2.363025903048 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 38 - 41 3.277873251394 -0.659679514617 -0.666218909858 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 42 - 45 2.391869051577 1.769503685481 0.413608059808 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 5.560371019355 -1.152896151969 -1.631585121443 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 7.060716867198 0.247770172990 -1.660157255138 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 6.009062898900 -2.994510298041 -2.419501010993 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 3.494477551726 4.026986456468 0.086773347245 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 5.203822592996 4.249492426334 -1.026472946174 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.719573179372 5.730185386747 0.930622302650 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4462252787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.948452917175E-01 A.U. after 22 cycles NFock= 21 Conv=0.81D-08 -V/T= 1.0028 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=1.20D-02 Max=9.80D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=5.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.38D-04 Max=5.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.04D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.18D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.96D-09 Max=5.12D-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 -- -1.12285 -1.09660 -1.01313 -0.98592 -0.96521 Alpha occ. eigenvalues -- -0.88242 -0.84922 -0.77096 -0.76090 -0.70815 Alpha occ. eigenvalues -- -0.63281 -0.61346 -0.60121 -0.55640 -0.54684 Alpha occ. eigenvalues -- -0.53793 -0.52658 -0.50408 -0.49866 -0.48367 Alpha occ. eigenvalues -- -0.46881 -0.45321 -0.44294 -0.42471 -0.40046 Alpha occ. eigenvalues -- -0.39816 -0.37595 -0.36943 -0.30584 Alpha virt. eigenvalues -- -0.04940 -0.03762 0.00585 0.02257 0.03934 Alpha virt. eigenvalues -- 0.04411 0.06702 0.11757 0.13051 0.13714 Alpha virt. eigenvalues -- 0.14881 0.15770 0.18092 0.18202 0.18683 Alpha virt. eigenvalues -- 0.19518 0.20017 0.20122 0.20312 0.20390 Alpha virt. eigenvalues -- 0.20646 0.20742 0.20943 0.21531 0.22105 Alpha virt. eigenvalues -- 0.22733 0.23116 0.24185 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.12285 -1.09660 -1.01313 -0.98592 -0.96521 1 1 C 1S 0.07994 0.32585 0.40496 0.08984 -0.09676 2 1PX 0.00106 0.05256 0.01566 -0.00318 -0.01107 3 1PY -0.00012 -0.03166 -0.08332 0.09514 0.01304 4 1PZ -0.03102 -0.11217 -0.06582 -0.00719 -0.00021 5 2 C 1S 0.08358 0.26772 0.12308 0.29165 -0.03670 6 1PX -0.01256 0.08750 -0.05126 0.08845 -0.02553 7 1PY -0.02503 -0.08649 -0.11858 0.05431 0.00548 8 1PZ -0.01323 -0.00810 0.08308 -0.01767 -0.03632 9 3 C 1S 0.05801 0.36104 0.07513 -0.28418 0.03800 10 1PX -0.00138 0.06189 -0.10044 -0.08948 -0.02416 11 1PY 0.01755 0.07437 -0.03877 0.02630 0.02005 12 1PZ 0.02107 0.09133 0.12103 -0.00098 -0.04182 13 4 C 1S 0.06961 0.34748 0.37443 -0.11626 -0.06757 14 1PX -0.00349 0.01833 -0.04461 -0.03899 0.00356 15 1PY 0.03043 0.12265 0.11084 0.04053 -0.02210 16 1PZ -0.00794 -0.04881 0.04882 0.07789 -0.03515 17 5 H 1S 0.02434 0.09460 0.15171 0.04109 -0.04235 18 6 H 1S 0.01881 0.10137 0.13336 -0.05487 -0.02753 19 7 H 1S 0.01634 0.12540 0.00816 -0.15327 0.01960 20 8 H 1S 0.03024 0.08150 0.03302 0.14586 -0.02062 21 9 S 1S 0.55774 -0.06881 0.00320 0.03979 0.21566 22 1PX -0.20754 0.08375 0.04533 0.05764 0.24233 23 1PY -0.17750 0.02001 -0.01190 -0.00834 -0.17810 24 1PZ 0.13485 -0.01093 -0.00198 -0.00632 -0.15298 25 1D 0 -0.01944 0.00280 0.00077 -0.00004 -0.00863 26 1D+1 -0.06037 0.01442 0.00568 0.00442 0.00335 27 1D-1 -0.01035 0.00269 0.00255 0.00586 0.03154 28 1D+2 0.04141 -0.00733 -0.00434 -0.00404 -0.02843 29 1D-2 0.02307 -0.00738 -0.00597 -0.00600 -0.04684 30 10 O 1S 0.64150 -0.14401 -0.06741 -0.06967 -0.33077 31 1PX 0.26547 -0.04644 -0.01039 -0.00459 -0.01436 32 1PY 0.08568 -0.01973 -0.00957 -0.00679 -0.05324 33 1PZ -0.14195 0.03137 0.01109 0.00720 0.00437 34 11 O 1S 0.16646 0.01812 0.05958 0.07049 0.80245 35 1PX -0.07537 0.03785 0.00310 -0.02775 -0.07973 36 1PY 0.08203 -0.00592 0.00724 0.03310 0.16628 37 1PZ 0.06642 0.01900 0.02196 0.00374 0.08889 38 12 C 1S 0.05563 0.42177 -0.34073 -0.23356 0.03089 39 1PX -0.01556 -0.05016 -0.15427 -0.08629 0.00351 40 1PY 0.00091 -0.00416 -0.06071 0.20848 -0.01901 41 1PZ 0.01012 0.04155 0.06432 0.08378 -0.02009 42 13 C 1S 0.05603 0.35171 -0.26119 0.40679 -0.04350 43 1PX -0.01325 -0.00998 -0.12692 -0.02386 -0.00537 44 1PY -0.01570 -0.08494 -0.04669 0.19347 -0.02369 45 1PZ 0.00285 -0.00399 0.08493 0.04730 -0.01631 46 14 C 1S 0.02076 0.21615 -0.37693 -0.31256 0.03900 47 1PX -0.01265 -0.10640 0.09805 0.08703 -0.01118 48 1PY 0.00208 0.01817 -0.04727 0.04156 -0.00356 49 1PZ 0.00606 0.04933 -0.04255 -0.02203 -0.00039 50 15 H 1S 0.00660 0.07291 -0.15714 -0.09314 0.01215 51 16 H 1S 0.00702 0.07623 -0.13457 -0.14909 0.01857 52 17 C 1S 0.01908 0.15395 -0.26887 0.42375 -0.05207 53 1PX -0.00688 -0.03502 0.01494 -0.08663 0.00786 54 1PY -0.01215 -0.08833 0.09517 -0.10281 0.01097 55 1PZ 0.00234 0.00891 0.00884 0.03814 -0.00707 56 18 H 1S 0.00584 0.05595 -0.12050 0.14234 -0.01798 57 19 H 1S 0.00679 0.04877 -0.08740 0.17921 -0.02264 6 7 8 9 10 O O O O O Eigenvalues -- -0.88242 -0.84922 -0.77096 -0.76090 -0.70815 1 1 C 1S -0.36405 0.11533 -0.04885 -0.07343 -0.27337 2 1PX 0.04057 0.00452 -0.04736 0.01442 0.09300 3 1PY -0.07959 -0.28471 0.17601 -0.11375 -0.10667 4 1PZ -0.05473 0.06267 -0.02455 -0.03247 -0.17752 5 2 C 1S -0.20825 -0.38113 0.28539 -0.10962 0.14077 6 1PX 0.06049 -0.05071 -0.10694 -0.03108 0.13969 7 1PY 0.06904 -0.01754 0.12576 -0.01641 0.14202 8 1PZ -0.12770 0.01997 0.08291 -0.11040 -0.16207 9 3 C 1S 0.45112 -0.07981 0.23858 -0.07962 -0.11638 10 1PX 0.01650 -0.08497 0.00706 0.02849 -0.15842 11 1PY -0.06468 -0.11472 -0.19031 0.03316 -0.10231 12 1PZ 0.03878 0.08645 -0.04563 0.09627 0.18800 13 4 C 1S 0.10837 0.35824 -0.05411 0.10622 0.28270 14 1PX 0.09173 -0.05190 0.03313 0.00537 0.02386 15 1PY -0.12972 -0.04653 -0.07633 -0.02829 -0.19170 16 1PZ -0.23580 0.12754 -0.15819 0.02945 -0.05036 17 5 H 1S -0.20332 0.07775 -0.01938 -0.05853 -0.25487 18 6 H 1S 0.05936 0.21501 -0.02038 0.06963 0.22606 19 7 H 1S 0.22518 -0.01292 0.22733 -0.08277 -0.07585 20 8 H 1S -0.10622 -0.16967 0.24167 -0.08395 0.06701 21 9 S 1S -0.04491 -0.04427 0.18196 0.55406 -0.06833 22 1PX -0.03056 -0.03624 0.04933 0.07285 0.01233 23 1PY 0.00270 -0.03426 0.03887 0.02235 0.00131 24 1PZ -0.00205 -0.04354 0.04374 -0.03333 0.00680 25 1D 0 -0.00238 -0.00169 0.00293 -0.00057 -0.00114 26 1D+1 -0.00329 -0.00681 0.00810 0.00240 0.00257 27 1D-1 -0.00535 0.00157 -0.00006 0.00840 0.00175 28 1D+2 0.00411 -0.00424 -0.00019 -0.00822 -0.00019 29 1D-2 0.00403 -0.00302 0.00073 -0.01167 0.00119 30 10 O 1S 0.06250 0.03046 -0.16086 -0.48869 0.07280 31 1PX -0.00669 -0.01139 0.06742 0.20038 -0.03899 32 1PY 0.00068 -0.00890 0.02872 0.06779 -0.01482 33 1PZ -0.00201 -0.00755 -0.01503 -0.10717 0.02389 34 11 O 1S 0.01388 0.09866 -0.13766 -0.43225 0.04202 35 1PX 0.05923 -0.03013 0.00530 -0.14721 -0.01107 36 1PY -0.04001 -0.00733 0.02241 0.20642 -0.02060 37 1PZ 0.02048 -0.01202 0.04128 0.07456 -0.00597 38 12 C 1S -0.01516 -0.15942 -0.25333 0.06361 -0.19687 39 1PX -0.27092 0.17276 0.06320 -0.00455 0.08687 40 1PY -0.05257 0.00163 -0.26934 0.07450 0.14118 41 1PZ 0.08132 -0.05866 -0.10794 0.03725 0.05804 42 13 C 1S 0.10088 -0.10695 -0.20585 0.04273 0.20105 43 1PX 0.03014 0.21143 -0.13806 0.04204 -0.15277 44 1PY 0.05320 0.23625 0.25166 -0.05891 0.01341 45 1PZ -0.04195 -0.07675 0.12917 -0.06213 0.09830 46 14 C 1S -0.39991 0.15765 0.18561 -0.04642 0.19506 47 1PX -0.02719 0.07086 0.11485 -0.02813 0.22855 48 1PY -0.02823 0.01661 -0.14051 0.04248 0.01557 49 1PZ 0.00141 -0.02064 -0.08556 0.02772 -0.05665 50 15 H 1S -0.20129 0.11382 0.08600 -0.01844 0.19449 51 16 H 1S -0.17124 0.07782 0.19665 -0.05509 0.13225 52 17 C 1S 0.16552 0.39431 0.17949 -0.03404 -0.21339 53 1PX -0.02034 0.06217 -0.02891 0.01256 -0.14021 54 1PY -0.01749 0.03744 0.16424 -0.04081 -0.15414 55 1PZ 0.00069 -0.02891 0.04762 -0.02326 0.06629 56 18 H 1S 0.05954 0.22408 0.07241 -0.00709 -0.19786 57 19 H 1S 0.07158 0.17847 0.18267 -0.04455 -0.13356 11 12 13 14 15 O O O O O Eigenvalues -- -0.63281 -0.61346 -0.60121 -0.55640 -0.54684 1 1 C 1S 0.02079 0.15738 -0.04637 0.02996 0.05668 2 1PX -0.09772 -0.08275 -0.10160 0.01559 0.08302 3 1PY -0.04070 0.05335 0.21554 0.16500 0.03792 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0.08422 29 1D-2 0.09024 30 10 O 1S 1.89717 31 1PX 1.39667 32 1PY 1.70978 33 1PZ 1.61166 34 11 O 1S 1.94443 35 1PX 1.56030 36 1PY 1.57419 37 1PZ 1.59369 38 12 C 1S 1.10912 39 1PX 0.96406 40 1PY 0.99718 41 1PZ 0.98716 42 13 C 1S 1.08990 43 1PX 0.92653 44 1PY 0.93012 45 1PZ 0.93393 46 14 C 1S 1.12667 47 1PX 1.04920 48 1PY 1.12762 49 1PZ 0.99908 50 15 H 1S 0.83160 51 16 H 1S 0.84126 52 17 C 1S 1.12419 53 1PX 1.11698 54 1PY 1.06434 55 1PZ 1.10519 56 18 H 1S 0.83764 57 19 H 1S 0.83650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.961916 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.421696 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.736460 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.350911 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859021 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821660 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870806 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851425 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.839956 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.615281 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.672608 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.057527 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.880481 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.302570 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.831600 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841261 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.410690 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837636 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.836495 Mulliken charges: 1 1 C 0.038084 2 C -0.421696 3 C 0.263540 4 C -0.350911 5 H 0.140979 6 H 0.178340 7 H 0.129194 8 H 0.148575 9 S 1.160044 10 O -0.615281 11 O -0.672608 12 C -0.057527 13 C 0.119519 14 C -0.302570 15 H 0.168400 16 H 0.158739 17 C -0.410690 18 H 0.162364 19 H 0.163505 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.179063 2 C -0.273120 3 C 0.392734 4 C -0.172572 9 S 1.160044 10 O -0.615281 11 O -0.672608 12 C -0.057527 13 C 0.119519 14 C 0.024569 17 C -0.084821 APT charges: 1 1 C 0.038084 2 C -0.421696 3 C 0.263540 4 C -0.350911 5 H 0.140979 6 H 0.178340 7 H 0.129194 8 H 0.148575 9 S 1.160044 10 O -0.615281 11 O -0.672608 12 C -0.057527 13 C 0.119519 14 C -0.302570 15 H 0.168400 16 H 0.158739 17 C -0.410690 18 H 0.162364 19 H 0.163505 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.179063 2 C -0.273120 3 C 0.392734 4 C -0.172572 9 S 1.160044 10 O -0.615281 11 O -0.672608 12 C -0.057527 13 C 0.119519 14 C 0.024569 17 C -0.084821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6955 Y= 1.3812 Z= 0.3861 Tot= 3.9640 N-N= 3.374462252787D+02 E-N=-6.042522490092D+02 KE=-3.385751209983D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.122853 -0.863950 2 O -1.096601 -1.090621 3 O -1.013132 -1.012360 4 O -0.985920 -0.989876 5 O -0.965206 -0.786385 6 O -0.882418 -0.884190 7 O -0.849219 -0.863286 8 O -0.770964 -0.762059 9 O -0.760903 -0.638621 10 O -0.708148 -0.718631 11 O -0.632810 -0.626876 12 O -0.613458 -0.615161 13 O -0.601205 -0.581064 14 O -0.556399 -0.421733 15 O -0.546839 -0.511444 16 O -0.537928 -0.452790 17 O -0.526577 -0.524783 18 O -0.504076 -0.500233 19 O -0.498657 -0.441006 20 O -0.483667 -0.381176 21 O -0.468806 -0.395544 22 O -0.453211 -0.443930 23 O -0.442943 -0.446677 24 O -0.424709 -0.364052 25 O -0.400463 -0.376678 26 O -0.398161 -0.269220 27 O -0.375952 -0.328112 28 O -0.369432 -0.313476 29 O -0.305844 -0.324824 30 V -0.049395 -0.284475 31 V -0.037620 -0.199768 32 V 0.005854 -0.259663 33 V 0.022570 -0.155605 34 V 0.039343 -0.193325 35 V 0.044110 -0.146421 36 V 0.067023 -0.246019 37 V 0.117568 -0.217612 38 V 0.130511 -0.213157 39 V 0.137140 -0.234458 40 V 0.148809 -0.205216 41 V 0.157703 -0.236504 42 V 0.180922 -0.172736 43 V 0.182017 -0.169140 44 V 0.186830 -0.180477 45 V 0.195182 -0.110181 46 V 0.200175 -0.220393 47 V 0.201217 -0.199258 48 V 0.203118 -0.123994 49 V 0.203899 -0.223403 50 V 0.206463 -0.216622 51 V 0.207421 -0.120478 52 V 0.209432 -0.255054 53 V 0.215312 -0.238268 54 V 0.221055 -0.230436 55 V 0.227334 -0.242627 56 V 0.231155 -0.253020 57 V 0.241853 -0.028704 Total kinetic energy from orbitals=-3.385751209983D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.658 -10.466 94.098 -1.965 8.323 73.299 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 -0.010364666 0.051624144 -0.026820161 2 6 -0.003804892 -0.008606643 0.020585458 3 6 -0.003722693 -0.008760605 0.034181376 4 6 0.010287723 -0.016037124 -0.051237370 5 1 -0.000480175 0.002893903 -0.000890436 6 1 -0.001204735 -0.000061663 -0.005995480 7 1 -0.015484557 0.001838662 -0.015620543 8 1 -0.003318145 -0.002564205 -0.004177414 9 16 0.042274795 -0.081501360 0.029399386 10 8 0.035226563 0.016152124 -0.009185561 11 8 0.011054220 0.043617464 0.049329567 12 6 -0.027814112 0.008148812 -0.015139472 13 6 -0.030635316 -0.001975472 -0.005009210 14 6 -0.006355718 -0.001282089 0.000271388 15 1 -0.000401466 -0.003892188 0.000086965 16 1 0.003875662 0.003358424 -0.000179578 17 6 -0.000719702 -0.004631576 -0.000044990 18 1 -0.003097426 0.003289225 0.003472479 19 1 0.004684640 -0.001609833 -0.003026405 ------------------------------------------------------------------- Cartesian Forces: Max 0.081501360 RMS 0.021507744 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.179491258 RMS 0.029886445 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.47779 -0.01787 0.00371 0.00860 0.01038 Eigenvalues --- 0.01433 0.01750 0.01943 0.02077 0.02397 Eigenvalues --- 0.02782 0.03053 0.03707 0.04288 0.04663 Eigenvalues --- 0.04802 0.05216 0.06491 0.07946 0.08108 Eigenvalues --- 0.08443 0.08568 0.10007 0.10235 0.10900 Eigenvalues --- 0.11059 0.12759 0.13024 0.13592 0.14590 Eigenvalues --- 0.14952 0.19799 0.22272 0.24318 0.25216 Eigenvalues --- 0.25541 0.26634 0.26699 0.26921 0.27444 Eigenvalues --- 0.27627 0.28186 0.28742 0.31953 0.35112 Eigenvalues --- 0.36996 0.40841 0.42681 0.71416 0.75466 Eigenvalues --- 0.76766 Eigenvectors required to have negative eigenvalues: A17 R8 R12 D15 R1 1 0.61514 0.48692 -0.28949 -0.18574 -0.17660 D16 D26 A10 D27 A12 1 -0.16340 0.15602 -0.15456 0.13271 0.12350 RFO step: Lambda0=5.495748790D-02 Lambda=-1.37010157D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.05615435 RMS(Int)= 0.00189455 Iteration 2 RMS(Cart)= 0.00226370 RMS(Int)= 0.00055508 Iteration 3 RMS(Cart)= 0.00000857 RMS(Int)= 0.00055506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81976 -0.03650 0.00000 -0.05568 -0.05589 2.76387 R2 2.53385 0.03411 0.00000 0.03905 0.03916 2.57301 R3 2.05040 -0.00025 0.00000 0.00239 0.00239 2.05279 R4 2.06142 -0.00277 0.00000 0.00346 0.00346 2.06488 R5 2.85599 -0.01534 0.00000 -0.01252 -0.01291 2.84307 R6 2.83780 -0.04816 0.00000 -0.07914 -0.07883 2.75897 R7 2.06012 0.00031 0.00000 -0.00159 -0.00159 2.05853 R8 3.82094 -0.11380 0.00000 0.18265 0.18265 4.00359 R9 2.86704 -0.02680 0.00000 -0.01907 -0.01877 2.84827 R10 2.05010 -0.00257 0.00000 0.00039 0.00039 2.05049 R11 2.80493 -0.03901 0.00000 -0.02309 -0.02309 2.78184 R12 3.19018 -0.08832 0.00000 -0.16526 -0.16526 3.02491 R13 2.80214 0.00892 0.00000 0.00516 0.00505 2.80719 R14 2.52685 -0.00227 0.00000 0.00161 0.00161 2.52847 R15 2.53353 -0.00217 0.00000 -0.00064 -0.00064 2.53290 R16 2.05273 -0.00283 0.00000 -0.00189 -0.00189 2.05084 R17 2.05272 -0.00220 0.00000 -0.00204 -0.00204 2.05068 R18 2.05200 -0.00416 0.00000 -0.00333 -0.00333 2.04867 R19 2.05267 -0.00414 0.00000 -0.00330 -0.00330 2.04936 A1 2.00795 0.00317 0.00000 0.01704 0.01688 2.02484 A2 2.10799 -0.00639 0.00000 -0.00401 -0.00392 2.10408 A3 2.16238 0.00228 0.00000 -0.01291 -0.01284 2.14954 A4 2.00724 0.00160 0.00000 0.00242 0.00274 2.00998 A5 1.96835 0.00395 0.00000 0.01087 0.00967 1.97802 A6 1.97662 0.00469 0.00000 0.00066 0.00097 1.97759 A7 1.98628 0.00133 0.00000 0.03208 0.03072 2.01700 A8 1.87740 -0.03596 0.00000 -0.05379 -0.05426 1.82314 A9 1.89906 0.03194 0.00000 0.03075 0.02845 1.92751 A10 1.80061 0.03384 0.00000 0.02664 0.02785 1.82847 A11 1.96657 0.01057 0.00000 0.02720 0.02567 1.99223 A12 1.93007 -0.04809 0.00000 -0.07319 -0.07340 1.85666 A13 1.99596 -0.00799 0.00000 0.01031 0.01061 2.00657 A14 2.17016 0.00732 0.00000 -0.01430 -0.01450 2.15567 A15 2.11620 0.00039 0.00000 0.00340 0.00319 2.11939 A16 1.92350 0.01871 0.00000 0.05772 0.05772 1.98122 A17 2.06248 -0.17949 0.00000 -0.01667 -0.01667 2.04581 A18 1.92365 -0.01055 0.00000 0.01673 0.01689 1.94054 A19 2.14255 0.00390 0.00000 -0.00909 -0.00916 2.13338 A20 2.21686 0.00668 0.00000 -0.00769 -0.00778 2.20908 A21 1.95674 0.00953 0.00000 0.00779 0.00721 1.96395 A22 2.12860 -0.00259 0.00000 0.00085 0.00115 2.12975 A23 2.19583 -0.00723 0.00000 -0.00824 -0.00797 2.18787 A24 2.13217 0.00025 0.00000 0.00117 0.00117 2.13334 A25 2.11672 0.00462 0.00000 0.00652 0.00652 2.12323 A26 2.03427 -0.00487 0.00000 -0.00770 -0.00770 2.02658 A27 2.12838 0.00221 0.00000 0.00413 0.00413 2.13251 A28 2.12000 0.00305 0.00000 0.00468 0.00468 2.12468 A29 2.03480 -0.00526 0.00000 -0.00880 -0.00880 2.02599 D1 3.09803 -0.00621 0.00000 0.02458 0.02469 3.12272 D2 -0.88241 0.00628 0.00000 0.03885 0.03877 -0.84365 D3 0.05823 0.00342 0.00000 0.02406 0.02407 0.08230 D4 2.36097 0.01591 0.00000 0.03833 0.03815 2.39912 D5 0.01543 0.01591 0.00000 0.00592 0.00573 0.02115 D6 -3.08207 0.02326 0.00000 0.02100 0.02087 -3.06120 D7 3.05165 0.00537 0.00000 0.00712 0.00701 3.05866 D8 -0.04585 0.01272 0.00000 0.02221 0.02215 -0.02370 D9 0.73028 -0.00561 0.00000 -0.03330 -0.03328 0.69700 D10 -2.47571 -0.01059 0.00000 -0.02720 -0.02701 -2.50271 D11 3.04806 0.00513 0.00000 -0.01855 -0.01870 3.02936 D12 -0.15792 0.00016 0.00000 -0.01245 -0.01243 -0.17036 D13 -3.12938 0.02420 0.00000 0.03558 0.03640 -3.09298 D14 -0.03038 0.01730 0.00000 0.02050 0.02111 -0.00927 D15 -1.14617 0.04385 0.00000 0.05196 0.05200 -1.09417 D16 1.95284 0.03695 0.00000 0.03689 0.03671 1.98954 D17 0.94525 -0.01641 0.00000 -0.04922 -0.04960 0.89565 D18 -2.23893 -0.02331 0.00000 -0.06429 -0.06490 -2.30383 D19 0.88702 0.00625 0.00000 -0.01450 -0.01229 0.87474 D20 2.99169 0.00839 0.00000 0.01103 0.01105 3.00274 D21 -1.18459 0.01650 0.00000 0.02214 0.01991 -1.16468 D22 -1.03682 0.01603 0.00000 0.05336 0.05386 -0.98296 D23 2.08850 0.01846 0.00000 0.05010 0.05065 2.13915 D24 3.02653 -0.01859 0.00000 -0.03314 -0.03367 2.99286 D25 -0.13134 -0.01616 0.00000 -0.03640 -0.03688 -0.16822 D26 1.02158 -0.03654 0.00000 -0.03630 -0.03610 0.98548 D27 -2.13629 -0.03410 0.00000 -0.03956 -0.03931 -2.17560 D28 -1.80394 0.01178 0.00000 0.01133 0.01133 -1.79260 D29 0.20392 -0.01308 0.00000 -0.01810 -0.01778 0.18615 D30 -2.87030 -0.00812 0.00000 -0.02492 -0.02473 -2.89503 D31 -2.92053 -0.01560 0.00000 -0.01467 -0.01439 -2.93492 D32 0.28844 -0.01063 0.00000 -0.02149 -0.02135 0.26709 D33 -3.08997 -0.00045 0.00000 0.00508 0.00502 -3.08495 D34 0.04406 -0.00102 0.00000 0.00398 0.00393 0.04799 D35 0.03249 0.00224 0.00000 0.00147 0.00153 0.03402 D36 -3.11666 0.00167 0.00000 0.00038 0.00044 -3.11622 D37 -3.07950 0.00132 0.00000 -0.00554 -0.00559 -3.08508 D38 0.06456 0.00209 0.00000 -0.00495 -0.00500 0.05956 D39 -0.01148 -0.00370 0.00000 0.00210 0.00216 -0.00932 D40 3.13258 -0.00293 0.00000 0.00269 0.00274 3.13532 Item Value Threshold Converged? Maximum Force 0.179491 0.000450 NO RMS Force 0.029886 0.000300 NO Maximum Displacement 0.227273 0.001800 NO RMS Displacement 0.056858 0.001200 NO Predicted change in Energy=-2.958865D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529694 -0.291922 1.669549 2 6 0 -0.310511 0.861899 0.797890 3 6 0 0.472914 -1.450381 -0.151557 4 6 0 -0.137069 -1.497831 1.174046 5 1 0 -1.064823 -0.181039 2.608359 6 1 0 -0.307498 -2.439710 1.685120 7 1 0 0.747604 -2.414652 -0.577419 8 1 0 -0.647409 1.819777 1.201538 9 16 0 -1.827174 0.606309 -0.946792 10 8 0 -3.157579 0.346274 -0.372823 11 8 0 -1.063126 -0.720140 -1.414816 12 6 0 1.576118 -0.423993 -0.186854 13 6 0 1.076480 0.915263 0.217458 14 6 0 2.832537 -0.738003 -0.523119 15 1 0 3.637302 -0.010299 -0.498871 16 1 0 3.105949 -1.742510 -0.829408 17 6 0 1.726889 2.073057 0.035740 18 1 0 2.705089 2.119025 -0.429345 19 1 0 1.303258 3.020698 0.349751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462578 0.000000 3 C 2.379849 2.619512 0.000000 4 C 1.361579 2.395809 1.459984 0.000000 5 H 1.086288 2.221375 3.404850 2.156832 0.000000 6 H 2.159307 3.418744 2.227375 1.085071 2.554898 7 H 3.344599 3.707677 1.089326 2.165834 4.292214 8 H 2.166140 1.092686 3.712132 3.356744 2.481259 9 S 3.055408 2.325836 3.186343 3.432465 3.720242 10 O 3.388858 3.121256 4.056773 3.862254 3.680372 11 O 3.159308 2.822295 2.118607 2.857374 4.059134 12 C 2.810360 2.486485 1.507242 2.437250 3.853157 13 C 2.479044 1.504490 2.469156 2.865446 3.391675 14 C 4.038735 3.766099 2.492661 3.503750 5.030485 15 H 4.705871 4.245886 3.493968 4.388312 5.638618 16 H 4.644017 4.593827 2.734537 3.819798 5.625990 17 C 3.654399 2.489734 3.744616 4.185848 4.415085 18 H 4.547729 3.490030 4.219055 4.871382 5.360053 19 H 4.009368 2.732305 4.575077 4.813638 4.578235 6 7 8 9 10 6 H 0.000000 7 H 2.496589 0.000000 8 H 4.300305 4.800119 0.000000 9 S 4.302861 3.986493 2.734899 0.000000 10 O 4.485510 4.786964 3.309196 1.472085 0.000000 11 O 3.624569 2.617507 3.670056 1.600714 2.570938 12 C 3.333979 2.191279 3.450538 3.636129 4.799561 13 C 3.914750 3.439233 2.181365 3.143587 4.312706 14 C 4.199041 2.676013 4.650452 4.868222 6.089313 15 H 5.121846 3.759979 4.959770 5.517368 6.805398 16 H 4.296575 2.465170 5.558986 5.465019 6.618404 17 C 5.217687 4.634059 2.657166 3.968386 5.196800 18 H 5.859070 4.940435 3.740130 4.805982 6.125088 19 H 5.847547 5.541789 2.443943 4.160518 5.251069 11 12 13 14 15 11 O 0.000000 12 C 2.925954 0.000000 13 C 3.149091 1.485501 0.000000 14 C 3.996453 1.338008 2.522990 0.000000 15 H 4.841163 2.125318 2.815600 1.085260 0.000000 16 H 4.332335 2.119374 3.504059 1.085173 1.841778 17 C 4.205978 2.511481 1.340352 3.071945 2.876780 18 H 4.819902 2.792904 2.125974 2.861406 2.325484 19 H 4.765222 3.496898 2.121742 4.150715 3.918528 16 17 18 19 16 H 0.000000 17 C 4.148354 0.000000 18 H 3.902844 1.084108 0.000000 19 H 5.227644 1.084477 1.839874 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 -0.159555 -0.518767 1.745955 2 6 0 -0.116016 0.722808 0.974120 3 6 0 0.711979 -1.426182 -0.274121 4 6 0 0.256411 -1.640723 1.096274 5 1 0 -0.594194 -0.535247 2.741363 6 1 0 0.207196 -2.635410 1.527035 7 1 0 1.002392 -2.323679 -0.818907 8 1 0 -0.470136 1.611148 1.502718 9 16 0 -1.795052 0.509575 -0.621149 10 8 0 -3.033527 0.096232 0.058823 11 8 0 -0.999625 -0.705755 -1.293872 12 6 0 1.732899 -0.318390 -0.322037 13 6 0 1.191782 0.935927 0.261566 14 6 0 2.962883 -0.502275 -0.815586 15 1 0 3.714551 0.280430 -0.803124 16 1 0 3.267920 -1.450657 -1.245850 17 6 0 1.738711 2.152353 0.128445 18 1 0 2.654355 2.315981 -0.428431 19 1 0 1.289396 3.031927 0.576278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6138242 0.8010787 0.7344766 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 339.6712835325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 -0.018199 0.010175 -0.008159 Ang= -2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.659790496363E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 1.0019 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 -0.008279607 0.040772422 -0.022728140 2 6 0.001177734 -0.005153087 0.024744939 3 6 0.009911053 -0.010819679 0.041692927 4 6 0.008751049 -0.011973697 -0.041503953 5 1 -0.001976331 0.001116253 -0.001050420 6 1 -0.003136314 -0.000189103 -0.004860307 7 1 -0.013795252 0.002111432 -0.015275822 8 1 -0.003114238 -0.000708205 -0.003752724 9 16 0.029265947 -0.066216102 0.017308060 10 8 0.025485957 0.011356360 -0.006669640 11 8 0.005479281 0.037801772 0.035596478 12 6 -0.024460016 0.008351918 -0.015838092 13 6 -0.024223525 -0.002897459 -0.008442238 14 6 -0.005288740 -0.000827029 0.000281056 15 1 0.000022381 -0.003327294 0.000192069 16 1 0.003230041 0.002913556 -0.000359061 17 6 -0.000725614 -0.004218168 0.000325355 18 1 -0.002219821 0.002879518 0.002903412 19 1 0.003896014 -0.000973407 -0.002563899 ------------------------------------------------------------------- Cartesian Forces: Max 0.066216102 RMS 0.017806351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122273546 RMS 0.021440898 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.48604 -0.00986 0.00371 0.00858 0.01037 Eigenvalues --- 0.01434 0.01750 0.01943 0.02081 0.02398 Eigenvalues --- 0.02821 0.03060 0.03748 0.04344 0.04664 Eigenvalues --- 0.04800 0.05330 0.06389 0.07965 0.08113 Eigenvalues --- 0.08444 0.08565 0.10007 0.10234 0.10900 Eigenvalues --- 0.11059 0.12827 0.13029 0.13676 0.14619 Eigenvalues --- 0.15143 0.20353 0.22264 0.24319 0.25334 Eigenvalues --- 0.26145 0.26635 0.26706 0.27022 0.27444 Eigenvalues --- 0.27627 0.28199 0.29045 0.32002 0.35104 Eigenvalues --- 0.37207 0.41106 0.43009 0.71438 0.75467 Eigenvalues --- 0.76770 Eigenvectors required to have negative eigenvalues: A17 R8 R12 D15 R1 1 0.60749 0.50484 -0.29937 -0.17748 -0.17729 D16 A10 D26 R6 D27 1 -0.15668 -0.15157 0.14997 -0.12599 0.12576 RFO step: Lambda0=2.315373549D-02 Lambda=-9.12066128D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.07940207 RMS(Int)= 0.00276040 Iteration 2 RMS(Cart)= 0.00314495 RMS(Int)= 0.00082302 Iteration 3 RMS(Cart)= 0.00001930 RMS(Int)= 0.00082297 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76387 -0.02859 0.00000 -0.03903 -0.03931 2.72456 R2 2.57301 0.02829 0.00000 0.03497 0.03509 2.60810 R3 2.05279 0.00018 0.00000 0.00294 0.00294 2.05572 R4 2.06488 -0.00105 0.00000 0.00863 0.00863 2.07351 R5 2.84307 -0.01131 0.00000 -0.00526 -0.00578 2.83729 R6 2.75897 -0.03647 0.00000 -0.06706 -0.06665 2.69232 R7 2.05853 0.00062 0.00000 -0.00265 -0.00265 2.05588 R8 4.00359 -0.07712 0.00000 0.20653 0.20653 4.21011 R9 2.84827 -0.01869 0.00000 -0.01755 -0.01712 2.83116 R10 2.05049 -0.00163 0.00000 0.00229 0.00229 2.05277 R11 2.78184 -0.02764 0.00000 -0.01431 -0.01431 2.76752 R12 3.02491 -0.06848 0.00000 -0.11520 -0.11520 2.90971 R13 2.80719 0.00688 0.00000 0.00353 0.00341 2.81060 R14 2.52847 -0.00165 0.00000 0.00187 0.00187 2.53034 R15 2.53290 -0.00163 0.00000 -0.00140 -0.00140 2.53149 R16 2.05084 -0.00221 0.00000 -0.00184 -0.00184 2.04900 R17 2.05068 -0.00178 0.00000 -0.00195 -0.00195 2.04873 R18 2.04867 -0.00313 0.00000 -0.00241 -0.00241 2.04626 R19 2.04936 -0.00311 0.00000 -0.00266 -0.00266 2.04670 A1 2.02484 0.00326 0.00000 0.01896 0.01871 2.04355 A2 2.10408 -0.00435 0.00000 -0.00462 -0.00447 2.09961 A3 2.14954 0.00050 0.00000 -0.01417 -0.01406 2.13548 A4 2.00998 0.00246 0.00000 -0.00160 -0.00108 2.00890 A5 1.97802 0.00357 0.00000 0.00687 0.00525 1.98328 A6 1.97759 0.00440 0.00000 -0.00225 -0.00172 1.97587 A7 2.01700 0.00196 0.00000 0.03838 0.03636 2.05336 A8 1.82314 -0.02739 0.00000 -0.06745 -0.06792 1.75522 A9 1.92751 0.02259 0.00000 0.03103 0.02739 1.95490 A10 1.82847 0.02374 0.00000 0.03603 0.03760 1.86607 A11 1.99223 0.00807 0.00000 0.03104 0.02874 2.02097 A12 1.85666 -0.03745 0.00000 -0.09364 -0.09384 1.76282 A13 2.00657 -0.00409 0.00000 0.01697 0.01736 2.02393 A14 2.15567 0.00362 0.00000 -0.01916 -0.01939 2.13627 A15 2.11939 0.00017 0.00000 0.00139 0.00113 2.12052 A16 1.98122 0.01919 0.00000 0.05592 0.05592 2.03715 A17 2.04581 -0.12227 0.00000 -0.04209 -0.04209 2.00372 A18 1.94054 -0.00502 0.00000 0.02326 0.02354 1.96407 A19 2.13338 0.00177 0.00000 -0.01101 -0.01113 2.12225 A20 2.20908 0.00327 0.00000 -0.01232 -0.01247 2.19661 A21 1.96395 0.00712 0.00000 0.01108 0.01032 1.97427 A22 2.12975 -0.00158 0.00000 -0.00216 -0.00179 2.12795 A23 2.18787 -0.00566 0.00000 -0.00830 -0.00796 2.17990 A24 2.13334 0.00041 0.00000 0.00304 0.00304 2.13639 A25 2.12323 0.00386 0.00000 0.00724 0.00724 2.13047 A26 2.02658 -0.00427 0.00000 -0.01028 -0.01028 2.01630 A27 2.13251 0.00189 0.00000 0.00486 0.00486 2.13737 A28 2.12468 0.00271 0.00000 0.00692 0.00692 2.13160 A29 2.02599 -0.00460 0.00000 -0.01178 -0.01178 2.01421 D1 3.12272 -0.00402 0.00000 0.04403 0.04421 -3.11626 D2 -0.84365 0.00883 0.00000 0.04614 0.04597 -0.79767 D3 0.08230 0.00222 0.00000 0.04297 0.04301 0.12532 D4 2.39912 0.01507 0.00000 0.04508 0.04478 2.44390 D5 0.02115 0.01061 0.00000 0.01227 0.01196 0.03311 D6 -3.06120 0.01627 0.00000 0.02726 0.02706 -3.03414 D7 3.05866 0.00389 0.00000 0.01404 0.01385 3.07251 D8 -0.02370 0.00954 0.00000 0.02903 0.02895 0.00525 D9 0.69700 -0.00775 0.00000 -0.04049 -0.04040 0.65660 D10 -2.50271 -0.01023 0.00000 -0.02973 -0.02938 -2.53209 D11 3.02936 0.00393 0.00000 -0.03822 -0.03845 2.99091 D12 -0.17036 0.00145 0.00000 -0.02745 -0.02742 -0.19778 D13 -3.09298 0.01895 0.00000 0.04270 0.04381 -3.04917 D14 -0.00927 0.01355 0.00000 0.02728 0.02808 0.01881 D15 -1.09417 0.03119 0.00000 0.06239 0.06239 -1.03177 D16 1.98954 0.02580 0.00000 0.04696 0.04667 2.03621 D17 0.89565 -0.01635 0.00000 -0.06735 -0.06783 0.82782 D18 -2.30383 -0.02174 0.00000 -0.08278 -0.08356 -2.38738 D19 0.87474 0.00602 0.00000 -0.00981 -0.00643 0.86831 D20 3.00274 0.00645 0.00000 0.01883 0.01890 3.02165 D21 -1.16468 0.00947 0.00000 0.02713 0.02367 -1.14101 D22 -0.98296 0.01612 0.00000 0.07021 0.07082 -0.91214 D23 2.13915 0.01718 0.00000 0.06663 0.06731 2.20646 D24 2.99286 -0.01532 0.00000 -0.04195 -0.04255 2.95031 D25 -0.16822 -0.01426 0.00000 -0.04552 -0.04605 -0.21428 D26 0.98548 -0.02490 0.00000 -0.04325 -0.04296 0.94253 D27 -2.17560 -0.02385 0.00000 -0.04683 -0.04646 -2.22206 D28 -1.79260 0.00864 0.00000 0.01086 0.01086 -1.78174 D29 0.18615 -0.00911 0.00000 -0.02162 -0.02110 0.16505 D30 -2.89503 -0.00671 0.00000 -0.03309 -0.03278 -2.92781 D31 -2.93492 -0.01019 0.00000 -0.01790 -0.01746 -2.95238 D32 0.26709 -0.00780 0.00000 -0.02936 -0.02914 0.23795 D33 -3.08495 0.00029 0.00000 0.00522 0.00514 -3.07981 D34 0.04799 -0.00020 0.00000 0.00501 0.00493 0.05292 D35 0.03402 0.00142 0.00000 0.00148 0.00156 0.03558 D36 -3.11622 0.00093 0.00000 0.00127 0.00135 -3.11488 D37 -3.08508 0.00001 0.00000 -0.00861 -0.00867 -3.09376 D38 0.05956 0.00073 0.00000 -0.00889 -0.00895 0.05061 D39 -0.00932 -0.00234 0.00000 0.00428 0.00435 -0.00498 D40 3.13532 -0.00162 0.00000 0.00400 0.00407 3.13939 Item Value Threshold Converged? Maximum Force 0.122274 0.000450 NO RMS Force 0.021441 0.000300 NO Maximum Displacement 0.302593 0.001800 NO RMS Displacement 0.080056 0.001200 NO Predicted change in Energy=-2.517325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570682 -0.306389 1.620210 2 6 0 -0.342698 0.837800 0.773116 3 6 0 0.528979 -1.517217 -0.106323 4 6 0 -0.137390 -1.530589 1.152875 5 1 0 -1.145765 -0.203951 2.537917 6 1 0 -0.350297 -2.460488 1.672455 7 1 0 0.803774 -2.475339 -0.542291 8 1 0 -0.677355 1.797364 1.186891 9 16 0 -1.705076 0.640884 -0.857484 10 8 0 -3.022523 0.506399 -0.232154 11 8 0 -1.062015 -0.648137 -1.401297 12 6 0 1.573043 -0.445117 -0.177628 13 6 0 1.042315 0.893069 0.196078 14 6 0 2.838426 -0.719749 -0.518657 15 1 0 3.616742 0.035167 -0.520209 16 1 0 3.154078 -1.716766 -0.804453 17 6 0 1.681673 2.053597 -0.001279 18 1 0 2.662695 2.106593 -0.456602 19 1 0 1.251333 3.004691 0.287282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441774 0.000000 3 C 2.378292 2.660702 0.000000 4 C 1.380148 2.407412 1.424713 0.000000 5 H 1.087841 2.201064 3.394324 2.166824 0.000000 6 H 2.165974 3.418709 2.197029 1.086281 2.544357 7 H 3.357065 3.744540 1.087924 2.156834 4.295065 8 H 2.150563 1.097255 3.756872 3.371645 2.459662 9 S 2.884986 2.133941 3.195723 3.348802 3.543348 10 O 3.178585 2.881294 4.089502 3.793629 3.420542 11 O 3.080212 2.730109 2.227896 2.856124 3.965062 12 C 2.801254 2.493964 1.498183 2.423648 3.850229 13 C 2.463455 1.501429 2.482829 2.860294 3.387529 14 C 4.045693 3.770170 2.477805 3.508128 5.048016 15 H 4.715143 4.241942 3.480730 4.398217 5.664873 16 H 4.662831 4.608901 2.723665 3.834000 5.652317 17 C 3.643056 2.485141 3.753725 4.181799 4.420230 18 H 4.537660 3.486320 4.219886 4.864153 5.367506 19 H 4.007453 2.733567 4.596126 4.821469 4.594215 6 7 8 9 10 6 H 0.000000 7 H 2.497438 0.000000 8 H 4.297912 4.841467 0.000000 9 S 4.225462 4.013044 2.563810 0.000000 10 O 4.423884 4.860813 3.029866 1.464510 0.000000 11 O 3.638559 2.749133 3.581501 1.539752 2.558015 12 C 3.344214 2.201490 3.457590 3.519612 4.693356 13 C 3.919873 3.456627 2.180992 2.953261 4.105583 14 C 4.242534 2.687464 4.648168 4.754949 5.994685 15 H 5.174309 3.770400 4.945584 5.366787 6.662198 16 H 4.355323 2.483564 5.567265 5.401176 6.589415 17 C 5.225634 4.644853 2.653755 3.768144 4.957477 18 H 5.871051 4.945405 3.735321 4.624547 5.910389 19 H 5.861067 5.560506 2.446788 3.954545 4.977662 11 12 13 14 15 11 O 0.000000 12 C 2.912407 0.000000 13 C 3.058616 1.487303 0.000000 14 C 3.999703 1.338998 2.517547 0.000000 15 H 4.809780 2.127143 2.806553 1.084286 0.000000 16 H 4.390174 2.123598 3.503119 1.084140 1.834154 17 C 4.097223 2.507284 1.339609 3.049132 2.843913 18 H 4.728049 2.788618 2.127031 2.832480 2.281460 19 H 4.641770 3.495828 2.123900 4.127936 3.881401 16 17 18 19 16 H 0.000000 17 C 4.126585 0.000000 18 H 3.870470 1.082835 0.000000 19 H 5.206196 1.083069 1.830815 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 -0.282295 -0.633158 1.640601 2 6 0 -0.245684 0.632511 0.951069 3 6 0 0.822803 -1.461052 -0.295793 4 6 0 0.252762 -1.722512 0.983463 5 1 0 -0.799077 -0.724259 2.593511 6 1 0 0.183718 -2.732094 1.378411 7 1 0 1.172867 -2.312155 -0.876015 8 1 0 -0.656804 1.480685 1.512807 9 16 0 -1.688650 0.489248 -0.614507 10 8 0 -2.934964 0.113461 0.056520 11 8 0 -0.943755 -0.628159 -1.367745 12 6 0 1.731106 -0.269829 -0.272834 13 6 0 1.079969 0.932202 0.313011 14 6 0 2.992207 -0.340540 -0.717288 15 1 0 3.677975 0.497055 -0.655363 16 1 0 3.397763 -1.244855 -1.156716 17 6 0 1.568275 2.177828 0.245752 18 1 0 2.502395 2.409909 -0.250323 19 1 0 1.054452 3.022632 0.687715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6425283 0.8477945 0.7626598 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6065125092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999396 -0.027204 0.016780 -0.013638 Ang= -3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.438784238041E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0013 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 -0.005921254 0.024769572 -0.014737602 2 6 0.008589009 0.001147728 0.026273731 3 6 0.015283657 -0.006812069 0.036702609 4 6 0.003507861 -0.007632735 -0.026661694 5 1 -0.002579771 -0.000086717 -0.001071028 6 1 -0.004011736 -0.000326643 -0.003805455 7 1 -0.011041152 0.001884543 -0.013625154 8 1 -0.001901055 0.001414669 -0.001334985 9 16 0.010497201 -0.044677259 0.003526992 10 8 0.014444949 0.006839303 -0.004790384 11 8 0.008722581 0.021714179 0.024200283 12 6 -0.019188545 0.007149474 -0.016000708 13 6 -0.015961605 -0.003226861 -0.009538402 14 6 -0.004161723 -0.000354602 0.000323176 15 1 0.000352986 -0.002644412 0.000172258 16 1 0.002477797 0.002354266 -0.000440446 17 6 -0.000709417 -0.003460151 0.000659894 18 1 -0.001429783 0.002366086 0.002162988 19 1 0.003030001 -0.000418369 -0.002016070 ------------------------------------------------------------------- Cartesian Forces: Max 0.044677259 RMS 0.012589126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049330001 RMS 0.011007849 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.50575 0.00369 0.00658 0.00894 0.01051 Eigenvalues --- 0.01432 0.01749 0.01942 0.02078 0.02394 Eigenvalues --- 0.02893 0.03136 0.03765 0.04655 0.04689 Eigenvalues --- 0.04889 0.05630 0.06368 0.08038 0.08136 Eigenvalues --- 0.08446 0.08557 0.10029 0.10227 0.10900 Eigenvalues --- 0.11059 0.12883 0.13052 0.13777 0.14632 Eigenvalues --- 0.15814 0.21348 0.22234 0.24315 0.25396 Eigenvalues --- 0.26629 0.26667 0.26755 0.27290 0.27445 Eigenvalues --- 0.27629 0.28177 0.30471 0.32323 0.35104 Eigenvalues --- 0.37726 0.41856 0.45867 0.71416 0.75467 Eigenvalues --- 0.76772 Eigenvectors required to have negative eigenvalues: A17 R8 R12 R1 D15 1 0.57593 0.56724 -0.31482 -0.17659 -0.14852 R6 D16 A10 D26 R2 1 -0.13885 -0.13371 -0.13347 0.12948 0.11274 RFO step: Lambda0=2.003121277D-03 Lambda=-4.53226026D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.05922474 RMS(Int)= 0.00275688 Iteration 2 RMS(Cart)= 0.00419144 RMS(Int)= 0.00071142 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00071141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72456 -0.01600 0.00000 -0.05790 -0.05784 2.66671 R2 2.60810 0.02106 0.00000 0.02675 0.02682 2.63493 R3 2.05572 0.00045 0.00000 0.00395 0.00395 2.05967 R4 2.07351 0.00131 0.00000 0.00283 0.00283 2.07635 R5 2.83729 -0.00709 0.00000 -0.02844 -0.02850 2.80879 R6 2.69232 -0.01916 0.00000 -0.04656 -0.04655 2.64577 R7 2.05588 0.00101 0.00000 0.00201 0.00201 2.05789 R8 4.21011 -0.04366 0.00000 -0.21581 -0.21581 3.99430 R9 2.83116 -0.00941 0.00000 -0.00878 -0.00877 2.82239 R10 2.05277 -0.00075 0.00000 -0.00005 -0.00005 2.05272 R11 2.76752 -0.01567 0.00000 -0.02558 -0.02558 2.74194 R12 2.90971 -0.04254 0.00000 -0.11522 -0.11522 2.79449 R13 2.81060 0.00476 0.00000 -0.00240 -0.00248 2.80812 R14 2.53034 -0.00114 0.00000 0.00048 0.00048 2.53082 R15 2.53149 -0.00100 0.00000 0.00106 0.00106 2.53256 R16 2.04900 -0.00159 0.00000 -0.00298 -0.00298 2.04602 R17 2.04873 -0.00133 0.00000 -0.00335 -0.00335 2.04538 R18 2.04626 -0.00209 0.00000 -0.00389 -0.00389 2.04237 R19 2.04670 -0.00211 0.00000 -0.00418 -0.00418 2.04253 A1 2.04355 0.00339 0.00000 0.01933 0.01841 2.06195 A2 2.09961 -0.00264 0.00000 0.00029 0.00072 2.10033 A3 2.13548 -0.00081 0.00000 -0.01941 -0.01892 2.11656 A4 2.00890 0.00282 0.00000 0.02408 0.02206 2.03096 A5 1.98328 0.00253 0.00000 0.04494 0.04224 2.02552 A6 1.97587 0.00377 0.00000 0.01823 0.01609 1.99196 A7 2.05336 0.00345 0.00000 0.03353 0.03219 2.08555 A8 1.75522 -0.01206 0.00000 -0.02020 -0.01931 1.73590 A9 1.95490 0.00958 0.00000 0.03073 0.02800 1.98290 A10 1.86607 0.00491 0.00000 -0.03475 -0.03462 1.83145 A11 2.02097 0.00522 0.00000 0.01336 0.01091 2.03188 A12 1.76282 -0.01878 0.00000 -0.05224 -0.05179 1.71103 A13 2.02393 0.00030 0.00000 0.01457 0.01355 2.03749 A14 2.13627 0.00069 0.00000 -0.01792 -0.01749 2.11878 A15 2.12052 -0.00106 0.00000 0.00213 0.00258 2.12310 A16 2.03715 0.01563 0.00000 0.07691 0.07691 2.11406 A17 2.00372 -0.04933 0.00000 0.05423 0.05423 2.05795 A18 1.96407 0.00219 0.00000 0.02444 0.02349 1.98756 A19 2.12225 -0.00120 0.00000 -0.01111 -0.01068 2.11157 A20 2.19661 -0.00103 0.00000 -0.01361 -0.01318 2.18343 A21 1.97427 0.00437 0.00000 0.00541 0.00426 1.97854 A22 2.12795 -0.00054 0.00000 0.00574 0.00622 2.13417 A23 2.17990 -0.00378 0.00000 -0.01028 -0.00979 2.17011 A24 2.13639 0.00057 0.00000 0.00604 0.00604 2.14243 A25 2.13047 0.00295 0.00000 0.01132 0.01132 2.14179 A26 2.01630 -0.00352 0.00000 -0.01736 -0.01736 1.99894 A27 2.13737 0.00149 0.00000 0.00767 0.00767 2.14504 A28 2.13160 0.00228 0.00000 0.00988 0.00988 2.14148 A29 2.01421 -0.00377 0.00000 -0.01755 -0.01755 1.99666 D1 -3.11626 -0.00014 0.00000 -0.01007 -0.01050 -3.12676 D2 -0.79767 0.01110 0.00000 0.08926 0.09009 -0.70758 D3 0.12532 0.00056 0.00000 -0.01132 -0.01172 0.11359 D4 2.44390 0.01181 0.00000 0.08802 0.08886 2.53276 D5 0.03311 0.00402 0.00000 -0.01514 -0.01474 0.01837 D6 -3.03414 0.00511 0.00000 0.00310 0.00324 -3.03090 D7 3.07251 0.00320 0.00000 -0.01259 -0.01227 3.06024 D8 0.00525 0.00429 0.00000 0.00565 0.00572 0.01097 D9 0.65660 -0.00979 0.00000 -0.08169 -0.08243 0.57416 D10 -2.53209 -0.00866 0.00000 -0.06253 -0.06312 -2.59521 D11 2.99091 0.00080 0.00000 0.01818 0.01838 3.00929 D12 -0.19778 0.00192 0.00000 0.03734 0.03769 -0.16008 D13 -3.04917 0.00932 0.00000 0.02427 0.02495 -3.02422 D14 0.01881 0.00832 0.00000 0.00528 0.00599 0.02480 D15 -1.03177 0.00880 0.00000 -0.01625 -0.01623 -1.04800 D16 2.03621 0.00780 0.00000 -0.03524 -0.03519 2.00102 D17 0.82782 -0.01504 0.00000 -0.07491 -0.07553 0.75229 D18 -2.38738 -0.01604 0.00000 -0.09390 -0.09449 -2.48187 D19 0.86831 0.00264 0.00000 -0.00589 -0.00616 0.86214 D20 3.02165 0.00274 0.00000 0.00736 0.00689 3.02854 D21 -1.14101 0.00171 0.00000 -0.01687 -0.01614 -1.15715 D22 -0.91214 0.01438 0.00000 0.07618 0.07680 -0.83534 D23 2.20646 0.01287 0.00000 0.06334 0.06369 2.27015 D24 2.95031 -0.00865 0.00000 -0.02990 -0.02968 2.92063 D25 -0.21428 -0.01016 0.00000 -0.04274 -0.04279 -0.25706 D26 0.94253 -0.00510 0.00000 0.03834 0.03824 0.98077 D27 -2.22206 -0.00660 0.00000 0.02550 0.02513 -2.19692 D28 -1.78174 0.00246 0.00000 -0.00143 -0.00143 -1.78317 D29 0.16505 -0.00358 0.00000 0.00506 0.00474 0.16979 D30 -2.92781 -0.00486 0.00000 -0.01529 -0.01555 -2.94336 D31 -2.95238 -0.00200 0.00000 0.01847 0.01840 -2.93398 D32 0.23795 -0.00328 0.00000 -0.00188 -0.00189 0.23606 D33 -3.07981 0.00152 0.00000 0.00837 0.00839 -3.07142 D34 0.05292 0.00118 0.00000 0.00829 0.00831 0.06123 D35 0.03558 -0.00015 0.00000 -0.00573 -0.00575 0.02983 D36 -3.11488 -0.00049 0.00000 -0.00581 -0.00583 -3.12071 D37 -3.09376 -0.00175 0.00000 -0.01731 -0.01728 -3.11104 D38 0.05061 -0.00118 0.00000 -0.01452 -0.01449 0.03613 D39 -0.00498 -0.00025 0.00000 0.00468 0.00465 -0.00033 D40 3.13939 0.00032 0.00000 0.00747 0.00744 -3.13635 Item Value Threshold Converged? Maximum Force 0.049330 0.000450 NO RMS Force 0.011008 0.000300 NO Maximum Displacement 0.216600 0.001800 NO RMS Displacement 0.060945 0.001200 NO Predicted change in Energy=-2.171183D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590734 -0.293266 1.624670 2 6 0 -0.314115 0.851828 0.847735 3 6 0 0.534504 -1.531130 -0.067271 4 6 0 -0.162349 -1.531238 1.147069 5 1 0 -1.203590 -0.214518 2.522530 6 1 0 -0.433838 -2.455924 1.648262 7 1 0 0.793431 -2.478913 -0.536909 8 1 0 -0.651940 1.813356 1.258343 9 16 0 -1.614191 0.549285 -0.864641 10 8 0 -2.946781 0.517554 -0.291471 11 8 0 -0.947395 -0.690281 -1.318129 12 6 0 1.545423 -0.437184 -0.176780 13 6 0 1.028535 0.900664 0.212015 14 6 0 2.804047 -0.696737 -0.553729 15 1 0 3.575492 0.062438 -0.581730 16 1 0 3.134800 -1.684564 -0.847537 17 6 0 1.674338 2.054022 -0.008816 18 1 0 2.638343 2.103326 -0.494960 19 1 0 1.275277 3.013103 0.289797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411165 0.000000 3 C 2.379313 2.689959 0.000000 4 C 1.394342 2.406582 1.400081 0.000000 5 H 1.089929 2.175591 3.385485 2.170213 0.000000 6 H 2.168470 3.405349 2.176231 1.086253 2.526017 7 H 3.371259 3.773291 1.088988 2.155779 4.298342 8 H 2.139112 1.098755 3.788205 3.382070 2.452501 9 S 2.820288 2.171166 3.095289 3.237808 3.496414 10 O 3.143244 2.887986 4.045581 3.744331 3.390169 11 O 2.990802 2.733150 2.113694 2.720425 3.878485 12 C 2.798053 2.483759 1.493542 2.421986 3.859135 13 C 2.458271 1.486349 2.497137 2.864730 3.400660 14 C 4.053732 3.753010 2.466511 3.519745 5.075141 15 H 4.727808 4.218477 3.471560 4.415881 5.705502 16 H 4.682640 4.604589 2.719171 3.856572 5.686828 17 C 3.648094 2.476468 3.762440 4.190892 4.453813 18 H 4.545704 3.476505 4.221177 4.873417 5.407227 19 H 4.024421 2.740178 4.618041 4.842801 4.641920 6 7 8 9 10 6 H 0.000000 7 H 2.506330 0.000000 8 H 4.292594 4.871920 0.000000 9 S 4.091356 3.882529 2.651578 0.000000 10 O 4.349600 4.798775 3.057339 1.450974 0.000000 11 O 3.490088 2.615337 3.604678 1.478780 2.551556 12 C 3.365051 2.205412 3.457299 3.380744 4.593972 13 C 3.932941 3.469539 2.179864 2.875180 4.025346 14 C 4.292714 2.686821 4.639830 4.601093 5.883477 15 H 5.233520 3.768333 4.931812 5.220141 6.544572 16 H 4.422576 2.491884 5.568624 5.248169 6.491853 17 C 5.246897 4.647835 2.659921 3.716327 4.878049 18 H 5.900717 4.939876 3.739535 4.542660 5.809449 19 H 5.888698 5.574752 2.468125 3.968898 4.938766 11 12 13 14 15 11 O 0.000000 12 C 2.753340 0.000000 13 C 2.962558 1.485992 0.000000 14 C 3.828533 1.339250 2.508086 0.000000 15 H 4.643854 2.129504 2.796363 1.082709 0.000000 16 H 4.227809 2.128847 3.498915 1.082368 1.821229 17 C 4.014845 2.500187 1.340172 3.023218 2.812299 18 H 4.619455 2.783865 2.130186 2.805578 2.247444 19 H 4.608769 3.492156 2.128223 4.100194 3.841481 16 17 18 19 16 H 0.000000 17 C 4.100417 0.000000 18 H 3.836521 1.080775 0.000000 19 H 5.178748 1.080859 1.816999 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 -0.360557 -0.573251 1.653065 2 6 0 -0.235393 0.676123 1.009026 3 6 0 0.773413 -1.489433 -0.227322 4 6 0 0.150991 -1.699239 1.009124 5 1 0 -0.925023 -0.660016 2.581395 6 1 0 -0.005220 -2.698130 1.406313 7 1 0 1.090392 -2.346114 -0.820210 8 1 0 -0.635484 1.545553 1.548731 9 16 0 -1.599280 0.449527 -0.665019 10 8 0 -2.887932 0.221016 -0.038532 11 8 0 -0.849183 -0.657527 -1.296348 12 6 0 1.671886 -0.296580 -0.250019 13 6 0 1.058071 0.929815 0.322132 14 6 0 2.925038 -0.386067 -0.713912 15 1 0 3.620817 0.442988 -0.685329 16 1 0 3.327269 -1.295794 -1.140676 17 6 0 1.581691 2.158650 0.213281 18 1 0 2.507358 2.358335 -0.307623 19 1 0 1.114464 3.032725 0.644497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6424129 0.8842801 0.7937257 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 345.1901338850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.013702 0.009911 0.009592 Ang= 2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.233363523556E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0007 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 -0.004418463 0.009377202 -0.003206019 2 6 0.006467995 0.009091732 0.019013830 3 6 0.014945102 -0.004181216 0.019495752 4 6 -0.003121438 -0.005923655 -0.010208953 5 1 -0.002506671 -0.000728060 -0.001249135 6 1 -0.003663393 -0.000232416 -0.002828750 7 1 -0.008509789 0.002142696 -0.009908103 8 1 -0.002651521 0.000487050 -0.003290059 9 16 -0.003617267 -0.009605227 0.010670456 10 8 0.007647161 0.004625496 -0.002945230 11 8 0.017328526 -0.006531276 0.006771370 12 6 -0.010706944 0.004288590 -0.013946548 13 6 -0.007136776 -0.001874102 -0.008721009 14 6 -0.002352926 0.000073494 0.000098410 15 1 0.000393819 -0.001519343 0.000015245 16 1 0.001455591 0.001330591 -0.000317208 17 6 -0.000674960 -0.002185007 0.000508792 18 1 -0.000447342 0.001409162 0.001299361 19 1 0.001569297 -0.000045710 -0.001252201 ------------------------------------------------------------------- Cartesian Forces: Max 0.019495752 RMS 0.006979709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028132387 RMS 0.005992737 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.48730 0.00372 0.00567 0.00910 0.01185 Eigenvalues --- 0.01549 0.01749 0.01942 0.02081 0.02387 Eigenvalues --- 0.02767 0.03115 0.03209 0.03891 0.04663 Eigenvalues --- 0.04823 0.05945 0.06321 0.08003 0.08281 Eigenvalues --- 0.08452 0.08576 0.10022 0.10229 0.10899 Eigenvalues --- 0.11058 0.12848 0.13007 0.13733 0.14625 Eigenvalues --- 0.15240 0.21242 0.22230 0.24307 0.25391 Eigenvalues --- 0.26624 0.26658 0.26745 0.27436 0.27566 Eigenvalues --- 0.27726 0.28287 0.31057 0.32642 0.35009 Eigenvalues --- 0.37968 0.42000 0.46946 0.71501 0.75471 Eigenvalues --- 0.76804 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.60288 0.56856 -0.28683 -0.16536 -0.15195 A10 D16 R6 D26 R2 1 -0.13310 -0.13184 -0.12945 0.12941 0.11462 RFO step: Lambda0=1.657223664D-03 Lambda=-2.72924392D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.09801264 RMS(Int)= 0.00654737 Iteration 2 RMS(Cart)= 0.00825197 RMS(Int)= 0.00301647 Iteration 3 RMS(Cart)= 0.00002894 RMS(Int)= 0.00301635 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00301635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66671 -0.00084 0.00000 -0.03122 -0.03153 2.63519 R2 2.63493 0.01362 0.00000 0.03211 0.03233 2.66725 R3 2.05967 0.00033 0.00000 0.00452 0.00452 2.06419 R4 2.07635 0.00001 0.00000 -0.00735 -0.00735 2.06900 R5 2.80879 0.00057 0.00000 -0.01616 -0.01673 2.79206 R6 2.64577 -0.00262 0.00000 -0.02523 -0.02470 2.62107 R7 2.05789 0.00038 0.00000 -0.00814 -0.00814 2.04975 R8 3.99430 -0.02813 0.00000 -0.12739 -0.12739 3.86692 R9 2.82239 -0.00335 0.00000 -0.01624 -0.01587 2.80652 R10 2.05272 -0.00019 0.00000 0.00299 0.00299 2.05571 R11 2.74194 -0.00829 0.00000 -0.03336 -0.03336 2.70859 R12 2.79449 -0.00362 0.00000 0.06127 0.06127 2.85576 R13 2.80812 0.00437 0.00000 -0.00339 -0.00360 2.80452 R14 2.53082 -0.00039 0.00000 0.00284 0.00284 2.53366 R15 2.53256 -0.00058 0.00000 0.00159 0.00159 2.53415 R16 2.04602 -0.00079 0.00000 -0.00301 -0.00301 2.04301 R17 2.04538 -0.00068 0.00000 -0.00330 -0.00330 2.04208 R18 2.04237 -0.00092 0.00000 -0.00263 -0.00263 2.03974 R19 2.04253 -0.00097 0.00000 -0.00340 -0.00340 2.03913 A1 2.06195 0.00095 0.00000 0.02913 0.02522 2.08717 A2 2.10033 -0.00049 0.00000 -0.00047 0.00126 2.10160 A3 2.11656 -0.00055 0.00000 -0.03111 -0.02932 2.08724 A4 2.03096 0.00226 0.00000 0.04489 0.03971 2.07067 A5 2.02552 0.00163 0.00000 0.06141 0.05046 2.07598 A6 1.99196 0.00271 0.00000 0.03097 0.02491 2.01687 A7 2.08555 0.00165 0.00000 0.06987 0.06048 2.14603 A8 1.73590 -0.00645 0.00000 -0.05035 -0.04641 1.68949 A9 1.98290 0.00676 0.00000 0.06169 0.04871 2.03161 A10 1.83145 0.00119 0.00000 -0.08648 -0.08513 1.74632 A11 2.03188 0.00201 0.00000 0.02771 0.01374 2.04562 A12 1.71103 -0.01171 0.00000 -0.11952 -0.11759 1.59344 A13 2.03749 -0.00012 0.00000 0.03449 0.03108 2.06857 A14 2.11878 0.00033 0.00000 -0.03971 -0.03871 2.08007 A15 2.12310 -0.00027 0.00000 0.00039 0.00133 2.12443 A16 2.11406 0.01220 0.00000 0.10130 0.10130 2.21535 A17 2.05795 -0.02656 0.00000 0.02946 0.02946 2.08741 A18 1.98756 0.00109 0.00000 0.04265 0.04013 2.02769 A19 2.11157 -0.00035 0.00000 -0.01528 -0.01406 2.09750 A20 2.18343 -0.00078 0.00000 -0.02782 -0.02663 2.15681 A21 1.97854 0.00332 0.00000 0.02461 0.02052 1.99906 A22 2.13417 -0.00086 0.00000 -0.00739 -0.00563 2.12854 A23 2.17011 -0.00244 0.00000 -0.01630 -0.01456 2.15556 A24 2.14243 0.00049 0.00000 0.01312 0.01312 2.15555 A25 2.14179 0.00166 0.00000 0.01470 0.01470 2.15649 A26 1.99894 -0.00215 0.00000 -0.02780 -0.02780 1.97114 A27 2.14504 0.00091 0.00000 0.01296 0.01296 2.15800 A28 2.14148 0.00130 0.00000 0.01516 0.01516 2.15663 A29 1.99666 -0.00221 0.00000 -0.02813 -0.02813 1.96853 D1 -3.12676 -0.00139 0.00000 -0.00962 -0.01128 -3.13803 D2 -0.70758 0.00833 0.00000 0.18203 0.18307 -0.52451 D3 0.11359 -0.00027 0.00000 0.02005 0.01894 0.13253 D4 2.53276 0.00945 0.00000 0.21170 0.21329 2.74605 D5 0.01837 0.00284 0.00000 -0.00613 -0.00560 0.01277 D6 -3.03090 0.00353 0.00000 0.05184 0.05177 -2.97913 D7 3.06024 0.00171 0.00000 -0.03422 -0.03378 3.02646 D8 0.01097 0.00241 0.00000 0.02374 0.02359 0.03456 D9 0.57416 -0.00710 0.00000 -0.16633 -0.16825 0.40592 D10 -2.59521 -0.00639 0.00000 -0.13118 -0.13235 -2.72756 D11 3.00929 0.00223 0.00000 0.02639 0.02592 3.03521 D12 -0.16008 0.00295 0.00000 0.06154 0.06182 -0.09826 D13 -3.02422 0.00628 0.00000 0.08132 0.08514 -2.93908 D14 0.02480 0.00562 0.00000 0.02093 0.02403 0.04883 D15 -1.04800 0.00401 0.00000 -0.02955 -0.02928 -1.07728 D16 2.00102 0.00335 0.00000 -0.08994 -0.09039 1.91063 D17 0.75229 -0.01047 0.00000 -0.17173 -0.17401 0.57827 D18 -2.48187 -0.01112 0.00000 -0.23212 -0.23512 -2.71700 D19 0.86214 0.00163 0.00000 -0.00973 -0.01010 0.85204 D20 3.02854 0.00109 0.00000 0.01241 0.01007 3.03861 D21 -1.15715 -0.00093 0.00000 -0.03181 -0.02910 -1.18624 D22 -0.83534 0.00975 0.00000 0.17112 0.17296 -0.66238 D23 2.27015 0.00870 0.00000 0.15752 0.15866 2.42881 D24 2.92063 -0.00624 0.00000 -0.08937 -0.08787 2.83276 D25 -0.25706 -0.00728 0.00000 -0.10297 -0.10218 -0.35924 D26 0.98077 -0.00144 0.00000 0.07233 0.07162 1.05239 D27 -2.19692 -0.00249 0.00000 0.05873 0.05732 -2.13960 D28 -1.78317 -0.00053 0.00000 -0.05235 -0.05235 -1.83552 D29 0.16979 -0.00201 0.00000 0.00038 0.00014 0.16993 D30 -2.94336 -0.00277 0.00000 -0.03580 -0.03656 -2.97992 D31 -2.93398 -0.00092 0.00000 0.01423 0.01461 -2.91937 D32 0.23606 -0.00169 0.00000 -0.02194 -0.02209 0.21397 D33 -3.07142 0.00093 0.00000 0.00561 0.00576 -3.06566 D34 0.06123 0.00076 0.00000 0.00832 0.00847 0.06970 D35 0.02983 -0.00020 0.00000 -0.00804 -0.00819 0.02164 D36 -3.12071 -0.00037 0.00000 -0.00533 -0.00548 -3.12618 D37 -3.11104 -0.00115 0.00000 -0.03120 -0.03119 3.14095 D38 0.03613 -0.00078 0.00000 -0.02876 -0.02875 0.00738 D39 -0.00033 -0.00027 0.00000 0.00855 0.00855 0.00822 D40 -3.13635 0.00010 0.00000 0.01100 0.01099 -3.12536 Item Value Threshold Converged? Maximum Force 0.028132 0.000450 NO RMS Force 0.005993 0.000300 NO Maximum Displacement 0.331319 0.001800 NO RMS Displacement 0.100736 0.001200 NO Predicted change in Energy=-1.819441D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626701 -0.301745 1.654983 2 6 0 -0.268591 0.860713 0.973053 3 6 0 0.598454 -1.587663 0.032988 4 6 0 -0.191654 -1.554785 1.172479 5 1 0 -1.336218 -0.259918 2.484440 6 1 0 -0.596030 -2.462798 1.614493 7 1 0 0.821118 -2.503124 -0.504490 8 1 0 -0.611678 1.824602 1.362849 9 16 0 -1.488823 0.515033 -0.831782 10 8 0 -2.848069 0.632986 -0.392523 11 8 0 -0.772069 -0.752375 -1.236357 12 6 0 1.525538 -0.443758 -0.161052 13 6 0 1.010302 0.890838 0.233787 14 6 0 2.770277 -0.654140 -0.612703 15 1 0 3.510278 0.128102 -0.709193 16 1 0 3.140807 -1.623781 -0.913108 17 6 0 1.644658 2.040041 -0.040507 18 1 0 2.579396 2.093704 -0.577591 19 1 0 1.278260 3.009889 0.258682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394482 0.000000 3 C 2.405298 2.762252 0.000000 4 C 1.411448 2.424938 1.387008 0.000000 5 H 1.092320 2.163315 3.393447 2.169781 0.000000 6 H 2.161650 3.400645 2.166521 1.087834 2.481405 7 H 3.406695 3.832232 1.084680 2.176529 4.315064 8 H 2.146373 1.094866 3.857007 3.410707 2.475509 9 S 2.755789 2.205876 3.086403 3.159724 3.408982 10 O 3.162353 2.927519 4.121998 3.780492 3.370443 11 O 2.929854 2.781553 2.046283 2.604465 3.795406 12 C 2.819624 2.491333 1.485145 2.441605 3.901547 13 C 2.474233 1.477494 2.520497 2.882171 3.449033 14 C 4.099517 3.747549 2.450550 3.573664 5.158586 15 H 4.784213 4.200777 3.460260 4.480748 5.817076 16 H 4.747314 4.621073 2.712925 3.931887 5.783357 17 C 3.676645 2.465490 3.776265 4.214991 4.533298 18 H 4.582752 3.469264 4.224855 4.904380 5.499782 19 H 4.067610 2.742632 4.653016 4.881795 4.741427 6 7 8 9 10 6 H 0.000000 7 H 2.549514 0.000000 8 H 4.294807 4.926365 0.000000 9 S 3.955859 3.814737 2.701992 0.000000 10 O 4.322462 4.828111 3.082649 1.433322 0.000000 11 O 3.329247 2.477700 3.663660 1.511205 2.634589 12 C 3.424928 2.203440 3.469211 3.233501 4.510144 13 C 3.966550 3.478480 2.185753 2.742680 3.917369 14 C 4.423084 2.688806 4.635147 4.422092 5.768101 15 H 5.382754 3.767869 4.915485 5.015551 6.386217 16 H 4.588755 2.514194 5.581440 5.100452 6.421110 17 C 5.294834 4.640458 2.665872 3.573579 4.721051 18 H 5.970785 4.922166 3.744419 4.371181 5.623640 19 H 5.941506 5.584329 2.489168 3.882032 4.806280 11 12 13 14 15 11 O 0.000000 12 C 2.555489 0.000000 13 C 2.835192 1.484086 0.000000 14 C 3.598168 1.340755 2.490184 0.000000 15 H 4.403593 2.136978 2.778644 1.081116 0.000000 16 H 4.021746 2.137086 3.489661 1.080620 1.801994 17 C 3.881779 2.489573 1.341012 2.975405 2.753759 18 H 4.445948 2.778999 2.137119 2.754690 2.178866 19 H 4.538019 3.487836 2.136071 4.050992 3.771391 16 17 18 19 16 H 0.000000 17 C 4.052590 0.000000 18 H 3.774580 1.079386 0.000000 19 H 5.129627 1.079059 1.797694 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 -0.472299 -0.647316 1.635993 2 6 0 -0.262831 0.636664 1.133899 3 6 0 0.829230 -1.532019 -0.183011 4 6 0 0.077916 -1.757965 0.960784 5 1 0 -1.154647 -0.809047 2.473494 6 1 0 -0.212547 -2.761065 1.265422 7 1 0 1.130565 -2.326209 -0.857542 8 1 0 -0.693846 1.487292 1.671848 9 16 0 -1.497729 0.433078 -0.682545 10 8 0 -2.846663 0.332927 -0.208457 11 8 0 -0.663480 -0.672265 -1.287510 12 6 0 1.622094 -0.276633 -0.215059 13 6 0 0.980614 0.918440 0.387282 14 6 0 2.866693 -0.278080 -0.713654 15 1 0 3.515433 0.586675 -0.701515 16 1 0 3.328524 -1.144742 -1.164595 17 6 0 1.479383 2.158743 0.281485 18 1 0 2.384940 2.395297 -0.256176 19 1 0 1.021595 3.026247 0.731191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6068956 0.9262186 0.8251856 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.8148195237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 -0.013638 0.019071 -0.003636 Ang= -2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106496122374E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0003 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 -0.000344047 -0.001656321 -0.000942235 2 6 0.001594934 0.004055867 0.008380069 3 6 0.000068123 0.007733759 0.005640705 4 6 -0.006649476 -0.002201173 -0.000429463 5 1 -0.000119893 -0.000125402 -0.000559071 6 1 -0.000028778 -0.000305734 -0.001630455 7 1 -0.003959728 -0.001065928 -0.003097491 8 1 -0.001962986 0.000467769 -0.001581013 9 16 0.015548653 -0.025146345 -0.007446567 10 8 0.000339702 -0.000792217 0.000326942 11 8 -0.008314301 0.017871904 0.010718316 12 6 0.003322043 0.000534734 -0.007171724 13 6 0.001030481 0.000825279 -0.001441616 14 6 -0.000175109 -0.000142385 -0.000582834 15 1 -0.000068404 0.000143021 -0.000257412 16 1 0.000047262 -0.000111837 0.000088273 17 6 -0.000233262 0.000010439 0.000007923 18 1 0.000063716 -0.000088474 -0.000028513 19 1 -0.000158933 -0.000006955 0.000006164 ------------------------------------------------------------------- Cartesian Forces: Max 0.025146345 RMS 0.005573927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031195773 RMS 0.003854629 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.48704 0.00351 0.00772 0.01034 0.01113 Eigenvalues --- 0.01687 0.01748 0.01940 0.02080 0.02388 Eigenvalues --- 0.02818 0.03006 0.03647 0.04404 0.04705 Eigenvalues --- 0.04918 0.06171 0.06793 0.07759 0.08282 Eigenvalues --- 0.08447 0.08571 0.10088 0.10169 0.10900 Eigenvalues --- 0.11056 0.12699 0.12931 0.13554 0.14601 Eigenvalues --- 0.15480 0.21026 0.22058 0.24257 0.25462 Eigenvalues --- 0.26597 0.26644 0.26731 0.27438 0.27579 Eigenvalues --- 0.27847 0.28422 0.31244 0.33349 0.34603 Eigenvalues --- 0.38004 0.42038 0.46853 0.71355 0.75470 Eigenvalues --- 0.76806 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.59918 0.56911 -0.28598 -0.16433 -0.15336 D16 D26 A10 R6 R2 1 -0.13449 0.13349 -0.13335 -0.13026 0.11543 RFO step: Lambda0=3.920237701D-06 Lambda=-1.27336166D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.07297643 RMS(Int)= 0.00538456 Iteration 2 RMS(Cart)= 0.00971396 RMS(Int)= 0.00065025 Iteration 3 RMS(Cart)= 0.00002117 RMS(Int)= 0.00065019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63519 0.00222 0.00000 -0.02012 -0.01987 2.61532 R2 2.66725 0.00083 0.00000 0.00535 0.00538 2.67263 R3 2.06419 -0.00035 0.00000 -0.00090 -0.00090 2.06329 R4 2.06900 0.00046 0.00000 -0.01454 -0.01454 2.05446 R5 2.79206 0.00451 0.00000 0.00194 0.00229 2.79434 R6 2.62107 0.00148 0.00000 -0.00157 -0.00178 2.61928 R7 2.04975 0.00162 0.00000 0.00740 0.00740 2.05715 R8 3.86692 -0.01060 0.00000 -0.24398 -0.24398 3.62294 R9 2.80652 0.00345 0.00000 -0.00194 -0.00233 2.80419 R10 2.05571 -0.00040 0.00000 -0.00406 -0.00406 2.05165 R11 2.70859 -0.00029 0.00000 -0.01061 -0.01061 2.69797 R12 2.85576 -0.03120 0.00000 -0.10903 -0.10903 2.74673 R13 2.80452 0.00344 0.00000 0.00471 0.00469 2.80920 R14 2.53366 0.00009 0.00000 -0.00172 -0.00172 2.53194 R15 2.53415 -0.00023 0.00000 0.00089 0.00089 2.53503 R16 2.04301 0.00008 0.00000 -0.00019 -0.00019 2.04283 R17 2.04208 0.00009 0.00000 0.00009 0.00009 2.04216 R18 2.03974 0.00006 0.00000 -0.00041 -0.00041 2.03933 R19 2.03913 0.00005 0.00000 -0.00008 -0.00008 2.03904 A1 2.08717 0.00067 0.00000 -0.00211 -0.00160 2.08557 A2 2.10160 -0.00033 0.00000 0.00117 0.00071 2.10231 A3 2.08724 -0.00035 0.00000 -0.00284 -0.00337 2.08386 A4 2.07067 0.00049 0.00000 0.02697 0.02360 2.09427 A5 2.07598 0.00052 0.00000 0.02476 0.02273 2.09871 A6 2.01687 0.00069 0.00000 0.01287 0.00913 2.02599 A7 2.14603 -0.00197 0.00000 -0.02612 -0.02663 2.11941 A8 1.68949 -0.00001 0.00000 0.02104 0.01995 1.70944 A9 2.03161 0.00317 0.00000 0.03826 0.03749 2.06910 A10 1.74632 -0.00347 0.00000 -0.08337 -0.08359 1.66273 A11 2.04562 0.00000 0.00000 0.00260 0.00279 2.04841 A12 1.59344 0.00063 0.00000 0.02961 0.02880 1.62223 A13 2.06857 -0.00034 0.00000 -0.01064 -0.01056 2.05801 A14 2.08007 0.00156 0.00000 0.00670 0.00650 2.08657 A15 2.12443 -0.00114 0.00000 0.00016 -0.00010 2.12433 A16 2.21535 -0.00192 0.00000 0.03353 0.03353 2.24889 A17 2.08741 -0.00492 0.00000 0.05424 0.05424 2.14165 A18 2.02769 -0.00201 0.00000 -0.02108 -0.02112 2.00658 A19 2.09750 0.00083 0.00000 0.01237 0.01238 2.10988 A20 2.15681 0.00115 0.00000 0.00900 0.00902 2.16582 A21 1.99906 0.00068 0.00000 0.00594 0.00665 2.00571 A22 2.12854 -0.00062 0.00000 -0.00546 -0.00585 2.12269 A23 2.15556 -0.00006 0.00000 -0.00039 -0.00078 2.15478 A24 2.15555 -0.00005 0.00000 0.00047 0.00047 2.15601 A25 2.15649 0.00000 0.00000 -0.00127 -0.00127 2.15521 A26 1.97114 0.00005 0.00000 0.00081 0.00081 1.97195 A27 2.15800 -0.00003 0.00000 0.00026 0.00026 2.15826 A28 2.15663 -0.00012 0.00000 -0.00184 -0.00184 2.15479 A29 1.96853 0.00015 0.00000 0.00155 0.00155 1.97008 D1 -3.13803 -0.00126 0.00000 -0.09475 -0.09550 3.04965 D2 -0.52451 0.00241 0.00000 0.04041 0.04063 -0.48388 D3 0.13253 -0.00115 0.00000 -0.06083 -0.06152 0.07101 D4 2.74605 0.00252 0.00000 0.07433 0.07461 2.82067 D5 0.01277 0.00066 0.00000 -0.00740 -0.00763 0.00514 D6 -2.97913 0.00014 0.00000 0.02044 0.02028 -2.95885 D7 3.02646 0.00055 0.00000 -0.04074 -0.04095 2.98552 D8 0.03456 0.00004 0.00000 -0.01290 -0.01303 0.02153 D9 0.40592 -0.00250 0.00000 -0.03034 -0.03042 0.37550 D10 -2.72756 -0.00240 0.00000 -0.04225 -0.04234 -2.76990 D11 3.03521 0.00100 0.00000 0.10479 0.10466 3.13987 D12 -0.09826 0.00110 0.00000 0.09288 0.09274 -0.00553 D13 -2.93908 0.00155 0.00000 0.02528 0.02481 -2.91428 D14 0.04883 0.00232 0.00000 -0.00275 -0.00318 0.04565 D15 -1.07728 -0.00336 0.00000 -0.07090 -0.07104 -1.14832 D16 1.91063 -0.00259 0.00000 -0.09893 -0.09903 1.81160 D17 0.57827 -0.00215 0.00000 -0.02060 -0.02037 0.55791 D18 -2.71700 -0.00138 0.00000 -0.04863 -0.04835 -2.76535 D19 0.85204 0.00201 0.00000 0.00855 0.00852 0.86056 D20 3.03861 -0.00100 0.00000 -0.03520 -0.03485 3.00376 D21 -1.18624 -0.00128 0.00000 -0.03621 -0.03653 -1.22277 D22 -0.66238 0.00259 0.00000 0.03080 0.03063 -0.63176 D23 2.42881 0.00180 0.00000 0.03731 0.03710 2.46591 D24 2.83276 -0.00040 0.00000 -0.00537 -0.00576 2.82700 D25 -0.35924 -0.00120 0.00000 0.00114 0.00072 -0.35852 D26 1.05239 0.00320 0.00000 0.07296 0.07328 1.12567 D27 -2.13960 0.00240 0.00000 0.07947 0.07976 -2.05985 D28 -1.83552 0.00112 0.00000 0.00687 0.00687 -1.82866 D29 0.16993 -0.00070 0.00000 -0.00722 -0.00740 0.16253 D30 -2.97992 -0.00080 0.00000 0.00487 0.00475 -2.97518 D31 -2.91937 0.00014 0.00000 -0.01403 -0.01418 -2.93354 D32 0.21397 0.00004 0.00000 -0.00194 -0.00203 0.21194 D33 -3.06566 0.00023 0.00000 -0.01280 -0.01284 -3.07851 D34 0.06970 0.00038 0.00000 -0.01139 -0.01143 0.05827 D35 0.02164 -0.00072 0.00000 -0.00668 -0.00664 0.01500 D36 -3.12618 -0.00058 0.00000 -0.00527 -0.00523 -3.13141 D37 3.14095 -0.00006 0.00000 0.00188 0.00187 -3.14036 D38 0.00738 -0.00011 0.00000 0.00630 0.00628 0.01366 D39 0.00822 0.00004 0.00000 -0.01114 -0.01113 -0.00291 D40 -3.12536 -0.00001 0.00000 -0.00672 -0.00671 -3.13207 Item Value Threshold Converged? Maximum Force 0.031196 0.000450 NO RMS Force 0.003855 0.000300 NO Maximum Displacement 0.254385 0.001800 NO RMS Displacement 0.073808 0.001200 NO Predicted change in Energy=-6.704758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618725 -0.273348 1.699705 2 6 0 -0.219282 0.883945 1.054349 3 6 0 0.579076 -1.544190 0.054368 4 6 0 -0.215114 -1.529448 1.190247 5 1 0 -1.360077 -0.232822 2.500257 6 1 0 -0.661247 -2.436439 1.586545 7 1 0 0.750396 -2.461199 -0.506694 8 1 0 -0.593961 1.848739 1.387110 9 16 0 -1.469085 0.380418 -0.894677 10 8 0 -2.841208 0.501473 -0.519213 11 8 0 -0.703162 -0.822727 -1.174828 12 6 0 1.529407 -0.425068 -0.161121 13 6 0 1.039460 0.907732 0.278741 14 6 0 2.749758 -0.646913 -0.667790 15 1 0 3.495254 0.126351 -0.789852 16 1 0 3.092652 -1.618758 -0.993034 17 6 0 1.672518 2.057245 0.000474 18 1 0 2.591150 2.112929 -0.563104 19 1 0 1.321447 3.023901 0.326966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383967 0.000000 3 C 2.399354 2.744663 0.000000 4 C 1.414297 2.417219 1.386065 0.000000 5 H 1.091846 2.153887 3.385612 2.169863 0.000000 6 H 2.166466 3.391683 2.163810 1.085688 2.485791 7 H 3.395494 3.816689 1.088598 2.163325 4.296686 8 H 2.145130 1.087172 3.829384 3.405059 2.481718 9 S 2.807372 2.369441 2.966440 3.093046 3.451597 10 O 3.234713 3.081700 4.026422 3.734067 3.442403 11 O 2.927778 2.848876 1.917176 2.516192 3.779652 12 C 2.846079 2.499759 1.483914 2.467632 3.933066 13 C 2.482673 1.478703 2.504839 2.888710 3.463202 14 C 4.134158 3.758256 2.457332 3.608551 5.205644 15 H 4.825192 4.215780 3.465185 4.519877 5.876058 16 H 4.778628 4.628628 2.724091 3.964342 5.826721 17 C 3.683591 2.462964 3.764154 4.224107 4.548620 18 H 4.595424 3.467720 4.219507 4.921003 5.522582 19 H 4.064546 2.735387 4.636041 4.882547 4.745525 6 7 8 9 10 6 H 0.000000 7 H 2.524876 0.000000 8 H 4.290344 4.895851 0.000000 9 S 3.839758 3.626488 2.851028 0.000000 10 O 4.221110 4.655878 3.240264 1.427707 0.000000 11 O 3.198594 2.289940 3.702996 1.453506 2.598957 12 C 3.449480 2.207285 3.475041 3.190277 4.482073 13 C 3.973189 3.471334 2.186788 2.819179 3.982632 14 C 4.463114 2.704632 4.650952 4.348049 5.709620 15 H 5.430622 3.782835 4.942414 4.971941 6.353322 16 H 4.627589 2.536217 5.592828 4.981548 6.319064 17 C 5.306154 4.639382 2.665175 3.671881 4.802522 18 H 5.991312 4.930944 3.744070 4.426855 5.666500 19 H 5.944150 5.577402 2.484693 4.033297 4.940279 11 12 13 14 15 11 O 0.000000 12 C 2.483968 0.000000 13 C 2.853784 1.486567 0.000000 14 C 3.494375 1.339845 2.497591 0.000000 15 H 4.321533 2.136333 2.789869 1.081018 0.000000 16 H 3.882643 2.135581 3.495162 1.080667 1.802436 17 C 3.914004 2.491680 1.341482 2.986552 2.770439 18 H 4.454747 2.780345 2.137509 2.766378 2.194382 19 H 4.599018 3.489536 2.135419 4.062571 3.790582 16 17 18 19 16 H 0.000000 17 C 4.064090 0.000000 18 H 3.789701 1.079169 0.000000 19 H 5.141385 1.079014 1.798398 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 -0.479881 -0.447187 1.740374 2 6 0 -0.148995 0.774688 1.180999 3 6 0 0.680072 -1.528661 -0.060132 4 6 0 -0.060000 -1.639744 1.106543 5 1 0 -1.183774 -0.502087 2.573230 6 1 0 -0.457322 -2.592865 1.441826 7 1 0 0.854596 -2.387651 -0.705674 8 1 0 -0.538813 1.693312 1.612410 9 16 0 -1.471852 0.393950 -0.747560 10 8 0 -2.828053 0.432492 -0.303060 11 8 0 -0.681210 -0.752230 -1.164500 12 6 0 1.582359 -0.361368 -0.219209 13 6 0 1.070524 0.910347 0.355812 14 6 0 2.784156 -0.494609 -0.796371 15 1 0 3.497570 0.312888 -0.883487 16 1 0 3.142822 -1.422051 -1.219515 17 6 0 1.652121 2.101693 0.150838 18 1 0 2.540998 2.238646 -0.445606 19 1 0 1.285519 3.023564 0.575134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5828783 0.9205585 0.8389135 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1961671018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998679 0.042648 -0.003644 0.028427 Ang= 5.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.752050473909E-02 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 1.0002 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 -0.002436592 0.000557102 -0.002365839 2 6 0.002637158 0.001541436 0.001901252 3 6 0.002577677 -0.003869279 0.003127372 4 6 -0.003988179 -0.000996846 0.001922599 5 1 0.000633653 -0.000272905 0.000442686 6 1 0.000836843 -0.000354451 -0.000360623 7 1 0.000003817 -0.001449214 -0.001050294 8 1 -0.001699581 0.001593089 -0.000422158 9 16 -0.003016592 0.007963116 0.005960727 10 8 0.001082742 0.001030431 0.000679674 11 8 0.003924598 -0.009162435 -0.006968320 12 6 0.002706548 0.002876890 -0.001705361 13 6 -0.002789933 0.000845267 -0.000842143 14 6 -0.000392368 0.000065189 -0.000496306 15 1 -0.000163045 0.000125646 -0.000142313 16 1 0.000005987 -0.000072146 0.000198281 17 6 0.000130631 -0.000313350 0.000023296 18 1 0.000012724 -0.000083314 0.000049337 19 1 -0.000066089 -0.000024227 0.000048132 ------------------------------------------------------------------- Cartesian Forces: Max 0.009162435 RMS 0.002562302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018038030 RMS 0.002573971 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.47806 0.00273 0.00886 0.01045 0.01567 Eigenvalues --- 0.01718 0.01819 0.01939 0.02141 0.02388 Eigenvalues --- 0.02811 0.03036 0.03586 0.04412 0.04715 Eigenvalues --- 0.04939 0.06315 0.07469 0.08096 0.08431 Eigenvalues --- 0.08559 0.09241 0.10077 0.10444 0.10908 Eigenvalues --- 0.11054 0.12671 0.12978 0.13532 0.14607 Eigenvalues --- 0.16123 0.21101 0.22058 0.24271 0.25633 Eigenvalues --- 0.26611 0.26649 0.26740 0.27439 0.27602 Eigenvalues --- 0.27921 0.28752 0.31647 0.34019 0.34450 Eigenvalues --- 0.38108 0.42048 0.46882 0.71362 0.75470 Eigenvalues --- 0.76807 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.64666 0.55107 -0.26013 -0.16107 -0.14005 R6 D26 A10 D16 R2 1 -0.12966 0.12140 -0.11782 -0.11717 0.11574 RFO step: Lambda0=5.259268363D-04 Lambda=-2.78169752D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05011272 RMS(Int)= 0.00102086 Iteration 2 RMS(Cart)= 0.00180211 RMS(Int)= 0.00019099 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00019099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61532 0.00148 0.00000 -0.00118 -0.00102 2.61430 R2 2.67263 0.00189 0.00000 0.00293 0.00295 2.67559 R3 2.06329 -0.00012 0.00000 0.00125 0.00125 2.06454 R4 2.05446 0.00187 0.00000 0.00731 0.00731 2.06176 R5 2.79434 0.00008 0.00000 -0.00226 -0.00210 2.79224 R6 2.61928 0.00278 0.00000 -0.00126 -0.00140 2.61788 R7 2.05715 0.00176 0.00000 0.00629 0.00629 2.06344 R8 3.62294 -0.00118 0.00000 0.09319 0.09319 3.71613 R9 2.80419 0.00366 0.00000 0.00475 0.00458 2.80877 R10 2.05165 -0.00018 0.00000 -0.00009 -0.00009 2.05157 R11 2.69797 -0.00077 0.00000 0.00174 0.00174 2.69971 R12 2.74673 0.00974 0.00000 0.03506 0.03506 2.78178 R13 2.80920 0.00224 0.00000 0.00168 0.00166 2.81087 R14 2.53194 -0.00035 0.00000 0.00073 0.00073 2.53267 R15 2.53503 -0.00035 0.00000 0.00005 0.00005 2.53508 R16 2.04283 -0.00001 0.00000 0.00028 0.00028 2.04311 R17 2.04216 0.00001 0.00000 0.00054 0.00054 2.04270 R18 2.03933 -0.00002 0.00000 0.00010 0.00010 2.03943 R19 2.03904 0.00001 0.00000 0.00060 0.00060 2.03964 A1 2.08557 0.00100 0.00000 0.00706 0.00697 2.09254 A2 2.10231 -0.00025 0.00000 0.00277 0.00279 2.10509 A3 2.08386 -0.00073 0.00000 -0.00808 -0.00807 2.07579 A4 2.09427 0.00023 0.00000 0.00636 0.00569 2.09996 A5 2.09871 -0.00011 0.00000 0.00685 0.00625 2.10496 A6 2.02599 0.00042 0.00000 0.00867 0.00802 2.03402 A7 2.11941 -0.00055 0.00000 -0.00680 -0.00702 2.11239 A8 1.70944 -0.00155 0.00000 -0.00937 -0.00916 1.70028 A9 2.06910 0.00053 0.00000 0.01797 0.01718 2.08627 A10 1.66273 0.00320 0.00000 -0.01079 -0.01087 1.65187 A11 2.04841 0.00077 0.00000 0.00358 0.00337 2.05178 A12 1.62223 -0.00404 0.00000 -0.02553 -0.02534 1.59689 A13 2.05801 -0.00062 0.00000 0.00261 0.00224 2.06025 A14 2.08657 0.00091 0.00000 0.00518 0.00537 2.09194 A15 2.12433 -0.00036 0.00000 -0.00873 -0.00857 2.11577 A16 2.24889 0.00312 0.00000 0.01502 0.01502 2.26390 A17 2.14165 -0.01804 0.00000 -0.07604 -0.07604 2.06561 A18 2.00658 -0.00097 0.00000 0.00693 0.00625 2.01283 A19 2.10988 0.00049 0.00000 0.00023 0.00028 2.11016 A20 2.16582 0.00050 0.00000 -0.00572 -0.00566 2.16016 A21 2.00571 0.00137 0.00000 0.00464 0.00449 2.01020 A22 2.12269 -0.00043 0.00000 -0.00285 -0.00278 2.11990 A23 2.15478 -0.00094 0.00000 -0.00177 -0.00170 2.15308 A24 2.15601 -0.00013 0.00000 0.00087 0.00087 2.15688 A25 2.15521 -0.00001 0.00000 -0.00075 -0.00075 2.15446 A26 1.97195 0.00014 0.00000 -0.00014 -0.00014 1.97181 A27 2.15826 -0.00005 0.00000 0.00131 0.00130 2.15957 A28 2.15479 -0.00006 0.00000 -0.00059 -0.00059 2.15421 A29 1.97008 0.00011 0.00000 -0.00073 -0.00073 1.96934 D1 3.04965 -0.00076 0.00000 -0.03147 -0.03144 3.01822 D2 -0.48388 0.00089 0.00000 0.03438 0.03446 -0.44942 D3 0.07101 -0.00079 0.00000 -0.04309 -0.04315 0.02787 D4 2.82067 0.00086 0.00000 0.02276 0.02275 2.84342 D5 0.00514 0.00045 0.00000 -0.00160 -0.00165 0.00349 D6 -2.95885 0.00090 0.00000 0.00511 0.00506 -2.95379 D7 2.98552 0.00053 0.00000 0.01090 0.01086 2.99638 D8 0.02153 0.00097 0.00000 0.01761 0.01757 0.03910 D9 0.37550 -0.00104 0.00000 -0.01155 -0.01159 0.36391 D10 -2.76990 -0.00106 0.00000 -0.00615 -0.00620 -2.77610 D11 3.13987 0.00051 0.00000 0.05134 0.05143 -3.09188 D12 -0.00553 0.00049 0.00000 0.05674 0.05682 0.05129 D13 -2.91428 0.00120 0.00000 0.00066 0.00050 -2.91378 D14 0.04565 0.00087 0.00000 -0.00467 -0.00478 0.04086 D15 -1.14832 0.00389 0.00000 -0.02018 -0.02014 -1.16846 D16 1.81160 0.00357 0.00000 -0.02551 -0.02542 1.78618 D17 0.55791 -0.00155 0.00000 -0.05122 -0.05137 0.50654 D18 -2.76535 -0.00187 0.00000 -0.05655 -0.05665 -2.82200 D19 0.86056 0.00159 0.00000 0.01839 0.01826 0.87882 D20 3.00376 0.00144 0.00000 0.00708 0.00699 3.01075 D21 -1.22277 0.00203 0.00000 0.00620 0.00641 -1.21636 D22 -0.63176 0.00154 0.00000 0.07170 0.07184 -0.55991 D23 2.46591 0.00193 0.00000 0.10636 0.10663 2.57254 D24 2.82700 -0.00085 0.00000 0.02405 0.02386 2.85085 D25 -0.35852 -0.00046 0.00000 0.05871 0.05864 -0.29988 D26 1.12567 -0.00244 0.00000 0.04934 0.04919 1.17487 D27 -2.05985 -0.00204 0.00000 0.08400 0.08397 -1.97587 D28 -1.82866 0.00184 0.00000 0.01496 0.01496 -1.81370 D29 0.16253 -0.00033 0.00000 -0.03986 -0.03987 0.12266 D30 -2.97518 -0.00031 0.00000 -0.04537 -0.04538 -3.02055 D31 -2.93354 -0.00074 0.00000 -0.07596 -0.07595 -3.00950 D32 0.21194 -0.00071 0.00000 -0.08147 -0.08146 0.13048 D33 -3.07851 -0.00038 0.00000 -0.03064 -0.03057 -3.10907 D34 0.05827 -0.00036 0.00000 -0.03383 -0.03376 0.02452 D35 0.01500 0.00002 0.00000 0.00765 0.00758 0.02258 D36 -3.13141 0.00003 0.00000 0.00446 0.00439 -3.12702 D37 -3.14036 -0.00004 0.00000 -0.00368 -0.00367 3.13916 D38 0.01366 0.00002 0.00000 -0.00251 -0.00249 0.01117 D39 -0.00291 -0.00006 0.00000 0.00220 0.00219 -0.00072 D40 -3.13207 0.00000 0.00000 0.00338 0.00336 -3.12871 Item Value Threshold Converged? Maximum Force 0.018038 0.000450 NO RMS Force 0.002574 0.000300 NO Maximum Displacement 0.190382 0.001800 NO RMS Displacement 0.050413 0.001200 NO Predicted change in Energy=-1.245539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649997 -0.267466 1.688453 2 6 0 -0.225186 0.886907 1.055347 3 6 0 0.606439 -1.563187 0.103987 4 6 0 -0.230889 -1.531333 1.207159 5 1 0 -1.415391 -0.225596 2.466912 6 1 0 -0.696257 -2.435732 1.586782 7 1 0 0.790575 -2.494081 -0.436225 8 1 0 -0.632718 1.856338 1.346008 9 16 0 -1.412159 0.367341 -0.886799 10 8 0 -2.766336 0.541684 -0.466340 11 8 0 -0.679591 -0.867624 -1.211079 12 6 0 1.533880 -0.428681 -0.144914 13 6 0 1.040242 0.904485 0.292680 14 6 0 2.729518 -0.629620 -0.716130 15 1 0 3.448916 0.158386 -0.890598 16 1 0 3.077686 -1.599007 -1.044036 17 6 0 1.681839 2.052312 0.027176 18 1 0 2.608063 2.107557 -0.523980 19 1 0 1.330622 3.019139 0.354046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383425 0.000000 3 C 2.401678 2.756746 0.000000 4 C 1.415859 2.423007 1.385323 0.000000 5 H 1.092510 2.155636 3.385315 2.166788 0.000000 6 H 2.171141 3.397685 2.158016 1.085643 2.485253 7 H 3.398135 3.832445 1.091924 2.161245 4.294242 8 H 2.151305 1.091038 3.843343 3.414244 2.490673 9 S 2.759673 2.334692 2.963669 3.063498 3.405724 10 O 3.126779 2.981971 4.016387 3.677837 3.319297 11 O 2.961141 2.901990 1.966489 2.547492 3.805419 12 C 2.855967 2.503140 1.486339 2.481603 3.944753 13 C 2.485671 1.477592 2.512607 2.895730 3.469078 14 C 4.163448 3.764075 2.460001 3.643643 5.241685 15 H 4.861476 4.220955 3.468816 4.560339 5.922988 16 H 4.809898 4.636392 2.725124 4.002389 5.865215 17 C 3.684925 2.460091 3.772826 4.230059 4.553461 18 H 4.598973 3.465769 4.227907 4.929301 5.529667 19 H 4.062667 2.731075 4.645932 4.885991 4.746904 6 7 8 9 10 6 H 0.000000 7 H 2.511301 0.000000 8 H 4.299288 4.912053 0.000000 9 S 3.806355 3.639065 2.794650 0.000000 10 O 4.167198 4.676366 3.092773 1.428627 0.000000 11 O 3.207377 2.325328 3.736424 1.472057 2.625889 12 C 3.464180 2.214327 3.484008 3.140571 4.420043 13 C 3.980852 3.484808 2.194156 2.773800 3.898432 14 C 4.505706 2.704453 4.662299 4.263397 5.624834 15 H 5.481726 3.782699 4.954310 4.865565 6.241495 16 H 4.675891 2.530112 5.605249 4.904075 6.250510 17 C 5.313215 4.656048 2.671123 3.639684 4.723538 18 H 6.001277 4.948336 3.750017 4.395699 5.598164 19 H 5.948403 5.595692 2.488131 4.011805 4.857559 11 12 13 14 15 11 O 0.000000 12 C 2.495762 0.000000 13 C 2.891277 1.487447 0.000000 14 C 3.453063 1.340229 2.494961 0.000000 15 H 4.266142 2.137300 2.785412 1.081168 0.000000 16 H 3.831442 2.135748 3.493631 1.080951 1.802716 17 C 3.954194 2.491351 1.341509 2.973700 2.748058 18 H 4.486922 2.780299 2.138312 2.746599 2.154231 19 H 4.647310 3.489661 2.135380 4.051620 3.770970 16 17 18 19 16 H 0.000000 17 C 4.053148 0.000000 18 H 3.772217 1.079219 0.000000 19 H 5.131679 1.079329 1.798267 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 -0.566113 -0.397965 1.723442 2 6 0 -0.192364 0.806947 1.155671 3 6 0 0.687595 -1.550656 0.030049 4 6 0 -0.121822 -1.615031 1.152466 5 1 0 -1.312256 -0.429545 2.520845 6 1 0 -0.550059 -2.555837 1.484304 7 1 0 0.885626 -2.439253 -0.572842 8 1 0 -0.621154 1.742736 1.517337 9 16 0 -1.412545 0.374155 -0.787171 10 8 0 -2.760135 0.478824 -0.324546 11 8 0 -0.651886 -0.814142 -1.207052 12 6 0 1.574004 -0.374036 -0.167556 13 6 0 1.052050 0.912572 0.366018 14 6 0 2.760119 -0.500690 -0.778544 15 1 0 3.450917 0.319035 -0.919155 16 1 0 3.128635 -1.435949 -1.175962 17 6 0 1.652014 2.094528 0.159453 18 1 0 2.561770 2.213665 -0.408759 19 1 0 1.280500 3.027202 0.555746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5631060 0.9382330 0.8545555 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.5001823670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.011075 0.011093 0.003274 Ang= 1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.652411161315E-02 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 1.0002 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 -0.001044446 0.000595128 0.000062750 2 6 0.000573901 0.000293283 0.000217963 3 6 0.001893920 -0.002762386 0.003480532 4 6 -0.000405925 -0.000338178 -0.002386400 5 1 0.000388817 0.000296143 0.000208212 6 1 0.000743430 -0.000104516 0.000632724 7 1 0.000413271 0.000496031 -0.000227385 8 1 0.000335218 0.000143827 0.000812213 9 16 0.002452723 -0.003551945 -0.001869790 10 8 0.000320035 -0.000760405 -0.000923372 11 8 -0.004663565 0.005451973 0.000993300 12 6 -0.000083034 0.000661599 -0.002305171 13 6 -0.000566745 0.000154607 0.000669551 14 6 -0.000105760 -0.000597368 0.000393202 15 1 -0.000135519 0.000024254 0.000017227 16 1 -0.000094986 0.000019931 0.000050644 17 6 0.000010365 0.000125192 0.000199473 18 1 0.000041204 -0.000119708 -0.000028229 19 1 -0.000072904 -0.000027459 0.000002558 ------------------------------------------------------------------- Cartesian Forces: Max 0.005451973 RMS 0.001432887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005612962 RMS 0.001040347 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.48105 0.00134 0.00957 0.01108 0.01548 Eigenvalues --- 0.01737 0.01918 0.01936 0.02221 0.02404 Eigenvalues --- 0.02753 0.03273 0.03599 0.04284 0.04709 Eigenvalues --- 0.04906 0.06402 0.07279 0.08169 0.08431 Eigenvalues --- 0.08563 0.09299 0.10065 0.10516 0.10911 Eigenvalues --- 0.11053 0.12630 0.12941 0.13477 0.14601 Eigenvalues --- 0.16427 0.21032 0.22026 0.24255 0.25635 Eigenvalues --- 0.26595 0.26644 0.26734 0.27439 0.27598 Eigenvalues --- 0.27914 0.28757 0.31658 0.33949 0.34274 Eigenvalues --- 0.38061 0.42025 0.46856 0.71298 0.75469 Eigenvalues --- 0.76807 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.64476 0.54041 -0.25845 -0.16073 -0.14641 D26 R6 D16 A10 R2 1 0.13372 -0.12974 -0.12610 -0.12309 0.11589 RFO step: Lambda0=1.135218949D-04 Lambda=-5.15167699D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06421354 RMS(Int)= 0.00104374 Iteration 2 RMS(Cart)= 0.00165313 RMS(Int)= 0.00019712 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00019712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61430 -0.00007 0.00000 0.01244 0.01258 2.62687 R2 2.67559 0.00129 0.00000 -0.00213 -0.00189 2.67369 R3 2.06454 -0.00011 0.00000 -0.00137 -0.00137 2.06318 R4 2.06176 0.00022 0.00000 0.00235 0.00235 2.06411 R5 2.79224 -0.00022 0.00000 0.00153 0.00148 2.79372 R6 2.61788 -0.00071 0.00000 -0.00263 -0.00254 2.61534 R7 2.06344 -0.00024 0.00000 -0.00145 -0.00145 2.06199 R8 3.71613 0.00284 0.00000 -0.03028 -0.03028 3.68585 R9 2.80877 0.00019 0.00000 0.00497 0.00482 2.81359 R10 2.05157 -0.00001 0.00000 -0.00017 -0.00017 2.05140 R11 2.69971 -0.00067 0.00000 -0.00100 -0.00100 2.69871 R12 2.78178 -0.00561 0.00000 -0.01457 -0.01457 2.76721 R13 2.81087 0.00079 0.00000 -0.00194 -0.00217 2.80870 R14 2.53267 -0.00041 0.00000 0.00050 0.00050 2.53316 R15 2.53508 -0.00006 0.00000 -0.00010 -0.00010 2.53498 R16 2.04311 -0.00008 0.00000 -0.00023 -0.00023 2.04288 R17 2.04270 -0.00006 0.00000 -0.00010 -0.00010 2.04260 R18 2.03943 0.00004 0.00000 0.00015 0.00015 2.03958 R19 2.03964 0.00000 0.00000 0.00004 0.00004 2.03967 A1 2.09254 0.00003 0.00000 0.00126 0.00119 2.09373 A2 2.10509 -0.00027 0.00000 -0.00271 -0.00276 2.10233 A3 2.07579 0.00032 0.00000 0.00415 0.00408 2.07988 A4 2.09996 -0.00006 0.00000 -0.00682 -0.00674 2.09321 A5 2.10496 -0.00024 0.00000 -0.00571 -0.00609 2.09886 A6 2.03402 0.00023 0.00000 0.00515 0.00512 2.03914 A7 2.11239 0.00062 0.00000 0.02089 0.02094 2.13333 A8 1.70028 0.00124 0.00000 0.01084 0.01091 1.71119 A9 2.08627 -0.00033 0.00000 0.00947 0.00918 2.09546 A10 1.65187 -0.00092 0.00000 0.00976 0.00917 1.66104 A11 2.05178 -0.00031 0.00000 -0.02581 -0.02575 2.02603 A12 1.59689 -0.00032 0.00000 -0.03987 -0.03996 1.55693 A13 2.06025 0.00043 0.00000 -0.00017 -0.00052 2.05972 A14 2.09194 -0.00009 0.00000 0.01641 0.01615 2.10809 A15 2.11577 -0.00019 0.00000 -0.00859 -0.00893 2.10684 A16 2.26390 -0.00201 0.00000 -0.01671 -0.01671 2.24719 A17 2.06561 0.00548 0.00000 0.00887 0.00887 2.07448 A18 2.01283 0.00026 0.00000 0.00867 0.00790 2.02072 A19 2.11016 -0.00084 0.00000 -0.00957 -0.00925 2.10091 A20 2.16016 0.00057 0.00000 0.00104 0.00136 2.16152 A21 2.01020 0.00022 0.00000 -0.00253 -0.00321 2.00699 A22 2.11990 -0.00017 0.00000 -0.00005 0.00023 2.12013 A23 2.15308 -0.00005 0.00000 0.00255 0.00282 2.15590 A24 2.15688 -0.00009 0.00000 0.00042 0.00042 2.15730 A25 2.15446 -0.00005 0.00000 -0.00067 -0.00067 2.15379 A26 1.97181 0.00013 0.00000 0.00026 0.00026 1.97208 A27 2.15957 -0.00012 0.00000 -0.00049 -0.00049 2.15907 A28 2.15421 -0.00001 0.00000 -0.00062 -0.00062 2.15359 A29 1.96934 0.00013 0.00000 0.00113 0.00113 1.97047 D1 3.01822 0.00067 0.00000 0.00824 0.00808 3.02630 D2 -0.44942 0.00046 0.00000 -0.01721 -0.01727 -0.46668 D3 0.02787 -0.00006 0.00000 -0.01292 -0.01302 0.01484 D4 2.84342 -0.00027 0.00000 -0.03837 -0.03837 2.80504 D5 0.00349 0.00000 0.00000 0.00078 0.00091 0.00440 D6 -2.95379 -0.00088 0.00000 -0.04405 -0.04432 -2.99811 D7 2.99638 0.00066 0.00000 0.02101 0.02116 3.01754 D8 0.03910 -0.00022 0.00000 -0.02383 -0.02407 0.01502 D9 0.36391 -0.00044 0.00000 0.05439 0.05429 0.41820 D10 -2.77610 -0.00005 0.00000 0.07177 0.07170 -2.70440 D11 -3.09188 -0.00068 0.00000 0.02779 0.02764 -3.06424 D12 0.05129 -0.00029 0.00000 0.04518 0.04505 0.09634 D13 -2.91378 -0.00067 0.00000 -0.00871 -0.00850 -2.92228 D14 0.04086 0.00024 0.00000 0.03955 0.03947 0.08033 D15 -1.16846 -0.00083 0.00000 0.01476 0.01496 -1.15350 D16 1.78618 0.00007 0.00000 0.06302 0.06294 1.84912 D17 0.50654 -0.00055 0.00000 -0.02356 -0.02358 0.48296 D18 -2.82200 0.00036 0.00000 0.02470 0.02440 -2.79760 D19 0.87882 -0.00033 0.00000 0.01035 0.01016 0.88898 D20 3.01075 0.00034 0.00000 0.03567 0.03573 3.04648 D21 -1.21636 -0.00007 0.00000 0.00620 0.00633 -1.21002 D22 -0.55991 0.00055 0.00000 0.06040 0.06047 -0.49944 D23 2.57254 -0.00008 0.00000 0.07737 0.07738 2.64991 D24 2.85085 0.00052 0.00000 0.03891 0.03928 2.89013 D25 -0.29988 -0.00011 0.00000 0.05588 0.05619 -0.24370 D26 1.17487 0.00175 0.00000 0.05100 0.05077 1.22564 D27 -1.97587 0.00112 0.00000 0.06797 0.06768 -1.90819 D28 -1.81370 -0.00151 0.00000 -0.04946 -0.04946 -1.86315 D29 0.12266 -0.00001 0.00000 -0.07417 -0.07415 0.04851 D30 -3.02055 -0.00041 0.00000 -0.09193 -0.09196 -3.11251 D31 -3.00950 0.00065 0.00000 -0.09162 -0.09165 -3.10115 D32 0.13048 0.00025 0.00000 -0.10938 -0.10946 0.02102 D33 -3.10907 0.00031 0.00000 -0.01960 -0.01954 -3.12861 D34 0.02452 0.00034 0.00000 -0.01809 -0.01802 0.00649 D35 0.02258 -0.00038 0.00000 -0.00112 -0.00118 0.02140 D36 -3.12702 -0.00035 0.00000 0.00040 0.00034 -3.12668 D37 3.13916 -0.00022 0.00000 -0.01024 -0.01028 3.12887 D38 0.01117 -0.00024 0.00000 -0.01234 -0.01238 -0.00122 D39 -0.00072 0.00020 0.00000 0.00860 0.00865 0.00793 D40 -3.12871 0.00018 0.00000 0.00650 0.00655 -3.12216 Item Value Threshold Converged? Maximum Force 0.005613 0.000450 NO RMS Force 0.001040 0.000300 NO Maximum Displacement 0.235622 0.001800 NO RMS Displacement 0.064305 0.001200 NO Predicted change in Energy=-2.243369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668717 -0.256469 1.691936 2 6 0 -0.249210 0.895130 1.036073 3 6 0 0.611356 -1.570540 0.145575 4 6 0 -0.234333 -1.524947 1.240168 5 1 0 -1.425689 -0.201701 2.476787 6 1 0 -0.654464 -2.436109 1.654537 7 1 0 0.828497 -2.499665 -0.383765 8 1 0 -0.667951 1.864560 1.315254 9 16 0 -1.362018 0.348275 -0.917281 10 8 0 -2.739180 0.523938 -0.582573 11 8 0 -0.636627 -0.893778 -1.191907 12 6 0 1.514742 -0.423825 -0.147222 13 6 0 1.034091 0.908863 0.302223 14 6 0 2.676131 -0.621981 -0.786618 15 1 0 3.375887 0.169669 -1.015284 16 1 0 3.012584 -1.592830 -1.122163 17 6 0 1.707527 2.049497 0.090236 18 1 0 2.651686 2.099708 -0.430270 19 1 0 1.364944 3.014026 0.432745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390081 0.000000 3 C 2.399292 2.759183 0.000000 4 C 1.414856 2.428713 1.383981 0.000000 5 H 1.091787 2.159352 3.384941 2.167841 0.000000 6 H 2.180007 3.412314 2.151389 1.085554 2.502691 7 H 3.403250 3.834322 1.091157 2.171829 4.306362 8 H 2.154219 1.092282 3.847686 3.417956 2.488526 9 S 2.766658 2.313652 2.950546 3.071680 3.438928 10 O 3.173207 2.992950 4.017852 3.714105 3.407565 11 O 2.953598 2.883432 1.950468 2.544642 3.815876 12 C 2.859721 2.500271 1.488889 2.489294 3.947264 13 C 2.487741 1.478372 2.520056 2.900357 3.465920 14 C 4.179095 3.765826 2.456022 3.659783 5.258457 15 H 4.885637 4.227964 3.466778 4.581754 5.948748 16 H 4.822549 4.635431 2.715428 4.015928 5.880981 17 C 3.678241 2.460891 3.782766 4.227270 4.536580 18 H 4.591340 3.466463 4.238545 4.925200 5.511121 19 H 4.051849 2.731156 4.654955 4.879743 4.722990 6 7 8 9 10 6 H 0.000000 7 H 2.521485 0.000000 8 H 4.314053 4.916552 0.000000 9 S 3.855862 3.632322 2.786586 0.000000 10 O 4.255888 4.680814 3.112717 1.428098 0.000000 11 O 3.237490 2.319171 3.727636 1.464346 2.608052 12 C 3.464257 2.199091 3.484206 3.076504 4.379913 13 C 3.983567 3.482946 2.199212 2.746414 3.894690 14 C 4.510339 2.664909 4.667294 4.155132 5.538986 15 H 5.491971 3.743442 4.965549 4.742283 6.140586 16 H 4.676368 2.477462 5.607217 4.790303 6.152613 17 C 5.305346 4.657494 2.679135 3.651213 4.749022 18 H 5.987544 4.947769 3.757943 4.406191 5.618513 19 H 5.939255 5.599577 2.496548 4.045383 4.906653 11 12 13 14 15 11 O 0.000000 12 C 2.437337 0.000000 13 C 2.876324 1.486298 0.000000 14 C 3.348507 1.340492 2.495066 0.000000 15 H 4.154802 2.137668 2.786797 1.081044 0.000000 16 H 3.716218 2.135559 3.493104 1.080897 1.802725 17 C 3.975150 2.492162 1.341454 2.973863 2.745788 18 H 4.511546 2.782261 2.138053 2.745026 2.142838 19 H 4.681529 3.489645 2.134997 4.052975 3.772406 16 17 18 19 16 H 0.000000 17 C 4.054581 0.000000 18 H 3.774096 1.079298 0.000000 19 H 5.133769 1.079348 1.799022 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 -0.578473 -0.361099 1.748124 2 6 0 -0.202138 0.832359 1.142851 3 6 0 0.666248 -1.564314 0.086936 4 6 0 -0.139829 -1.594584 1.211536 5 1 0 -1.307287 -0.363553 2.561033 6 1 0 -0.529523 -2.534756 1.589217 7 1 0 0.879393 -2.458780 -0.500536 8 1 0 -0.626462 1.777068 1.490061 9 16 0 -1.375851 0.373096 -0.797370 10 8 0 -2.742687 0.504568 -0.405023 11 8 0 -0.640444 -0.838347 -1.166003 12 6 0 1.539324 -0.386709 -0.173408 13 6 0 1.053303 0.910148 0.366062 14 6 0 2.679881 -0.527899 -0.863416 15 1 0 3.357690 0.287942 -1.072305 16 1 0 3.019962 -1.472454 -1.264042 17 6 0 1.699643 2.072982 0.194133 18 1 0 2.623345 2.169188 -0.355780 19 1 0 1.353794 3.010732 0.601572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5389285 0.9478496 0.8698220 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9180747978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.007151 0.000646 0.005944 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.666824907546E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0002 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 0.000850532 0.002462167 -0.001860438 2 6 -0.001355882 -0.003379821 0.001678211 3 6 0.003493559 0.000904062 -0.001788211 4 6 0.000654777 0.000249134 0.001031589 5 1 -0.000219065 0.000159504 -0.000408095 6 1 -0.000991618 0.000780668 0.000510181 7 1 -0.000969338 -0.001269767 0.001118223 8 1 0.000814727 -0.000467779 0.000281050 9 16 -0.002418684 0.002549068 -0.000842768 10 8 -0.000719633 0.000394310 0.000448594 11 8 -0.000351963 -0.002480437 -0.001447797 12 6 0.001630614 -0.000046430 -0.001595466 13 6 -0.000518607 0.000231459 0.002452195 14 6 0.000532389 -0.000058791 0.000652998 15 1 -0.000068218 0.000020215 0.000041955 16 1 0.000010694 0.000054607 -0.000049443 17 6 -0.000355201 -0.000006150 -0.000230876 18 1 0.000022509 -0.000070308 0.000046672 19 1 -0.000041593 -0.000025710 -0.000038572 ------------------------------------------------------------------- Cartesian Forces: Max 0.003493559 RMS 0.001226327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004563381 RMS 0.001124966 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.48088 -0.00477 0.00956 0.01113 0.01608 Eigenvalues --- 0.01743 0.01934 0.01950 0.02213 0.02398 Eigenvalues --- 0.02945 0.03286 0.03686 0.04529 0.04740 Eigenvalues --- 0.04983 0.06431 0.07379 0.08239 0.08431 Eigenvalues --- 0.08563 0.09382 0.10140 0.10531 0.10912 Eigenvalues --- 0.11053 0.12676 0.12925 0.13453 0.14585 Eigenvalues --- 0.16492 0.21001 0.22036 0.24243 0.25629 Eigenvalues --- 0.26576 0.26642 0.26728 0.27438 0.27594 Eigenvalues --- 0.27918 0.28753 0.31744 0.33995 0.34292 Eigenvalues --- 0.38063 0.42033 0.46929 0.71305 0.75470 Eigenvalues --- 0.76806 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.64449 0.53842 -0.25859 -0.15904 -0.14541 D26 R6 A10 D16 D27 1 0.14025 -0.13018 -0.12231 -0.12131 0.12103 RFO step: Lambda0=4.097644307D-05 Lambda=-4.97886120D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15394637 RMS(Int)= 0.01026742 Iteration 2 RMS(Cart)= 0.01894112 RMS(Int)= 0.00156634 Iteration 3 RMS(Cart)= 0.00020490 RMS(Int)= 0.00156249 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00156249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62687 -0.00456 0.00000 -0.04675 -0.04612 2.58075 R2 2.67369 -0.00104 0.00000 -0.01368 -0.01289 2.66080 R3 2.06318 -0.00013 0.00000 0.00053 0.00053 2.06371 R4 2.06411 -0.00066 0.00000 0.00224 0.00224 2.06636 R5 2.79372 -0.00050 0.00000 0.02562 0.02527 2.81899 R6 2.61534 0.00159 0.00000 0.03527 0.03538 2.65072 R7 2.06199 0.00035 0.00000 0.00402 0.00402 2.06601 R8 3.68585 0.00366 0.00000 -0.00664 -0.00664 3.67921 R9 2.81359 0.00090 0.00000 -0.02050 -0.02085 2.79274 R10 2.05140 -0.00008 0.00000 0.00020 0.00020 2.05160 R11 2.69871 0.00085 0.00000 0.00767 0.00767 2.70639 R12 2.76721 0.00398 0.00000 0.04988 0.04988 2.81709 R13 2.80870 0.00090 0.00000 0.01684 0.01613 2.82483 R14 2.53316 0.00010 0.00000 0.00002 0.00002 2.53318 R15 2.53498 -0.00024 0.00000 -0.00167 -0.00167 2.53331 R16 2.04288 -0.00004 0.00000 -0.00014 -0.00014 2.04274 R17 2.04260 -0.00003 0.00000 0.00009 0.00009 2.04269 R18 2.03958 -0.00001 0.00000 0.00056 0.00056 2.04014 R19 2.03967 -0.00002 0.00000 0.00047 0.00047 2.04014 A1 2.09373 0.00030 0.00000 -0.01625 -0.01748 2.07625 A2 2.10233 -0.00030 0.00000 0.01029 0.01057 2.11289 A3 2.07988 0.00005 0.00000 0.01002 0.01053 2.09041 A4 2.09321 -0.00023 0.00000 0.02064 0.02047 2.11368 A5 2.09886 0.00056 0.00000 -0.01678 -0.02035 2.07851 A6 2.03914 -0.00046 0.00000 -0.02437 -0.02277 2.01637 A7 2.13333 -0.00085 0.00000 -0.11928 -0.11790 2.01543 A8 1.71119 -0.00151 0.00000 -0.05882 -0.05904 1.65215 A9 2.09546 -0.00090 0.00000 0.01164 0.00972 2.10517 A10 1.66104 -0.00062 0.00000 0.04299 0.03713 1.69817 A11 2.02603 0.00158 0.00000 0.10318 0.10344 2.12947 A12 1.55693 0.00306 0.00000 0.04866 0.04719 1.60413 A13 2.05972 0.00053 0.00000 0.02146 0.02016 2.07988 A14 2.10809 -0.00149 0.00000 -0.03370 -0.03298 2.07510 A15 2.10684 0.00093 0.00000 0.01308 0.01376 2.12059 A16 2.24719 0.00085 0.00000 -0.02352 -0.02352 2.22368 A17 2.07448 0.00373 0.00000 -0.02727 -0.02727 2.04721 A18 2.02072 -0.00146 0.00000 -0.02915 -0.03441 1.98631 A19 2.10091 0.00103 0.00000 0.01241 0.01485 2.11576 A20 2.16152 0.00043 0.00000 0.01653 0.01896 2.18048 A21 2.00699 0.00078 0.00000 0.02356 0.01781 2.02480 A22 2.12013 -0.00050 0.00000 -0.01729 -0.01471 2.10542 A23 2.15590 -0.00028 0.00000 -0.00684 -0.00414 2.15176 A24 2.15730 -0.00013 0.00000 -0.00103 -0.00103 2.15627 A25 2.15379 0.00012 0.00000 -0.00146 -0.00146 2.15233 A26 1.97208 0.00002 0.00000 0.00251 0.00250 1.97458 A27 2.15907 -0.00007 0.00000 -0.00099 -0.00099 2.15809 A28 2.15359 0.00000 0.00000 0.00032 0.00032 2.15391 A29 1.97047 0.00006 0.00000 0.00069 0.00069 1.97116 D1 3.02630 0.00068 0.00000 0.05813 0.06072 3.08702 D2 -0.46668 0.00015 0.00000 -0.01365 -0.01129 -0.47797 D3 0.01484 0.00029 0.00000 0.02115 0.02234 0.03719 D4 2.80504 -0.00024 0.00000 -0.05063 -0.04967 2.75537 D5 0.00440 -0.00079 0.00000 -0.07146 -0.07125 -0.06684 D6 -2.99811 -0.00065 0.00000 -0.07936 -0.08014 -3.07825 D7 3.01754 -0.00043 0.00000 -0.03490 -0.03334 2.98420 D8 0.01502 -0.00029 0.00000 -0.04280 -0.04223 -0.02720 D9 0.41820 0.00044 0.00000 0.16955 0.17037 0.58857 D10 -2.70440 0.00029 0.00000 0.20207 0.20253 -2.50187 D11 -3.06424 -0.00004 0.00000 0.10870 0.11074 -2.95350 D12 0.09634 -0.00018 0.00000 0.14122 0.14290 0.23925 D13 -2.92228 0.00027 0.00000 0.01861 0.01638 -2.90590 D14 0.08033 -0.00007 0.00000 0.02261 0.02166 0.10199 D15 -1.15350 -0.00173 0.00000 -0.00103 -0.00059 -1.15409 D16 1.84912 -0.00207 0.00000 0.00297 0.00469 1.85381 D17 0.48296 0.00079 0.00000 0.02329 0.02096 0.50393 D18 -2.79760 0.00045 0.00000 0.02729 0.02624 -2.77137 D19 0.88898 0.00006 0.00000 0.06188 0.06063 0.94961 D20 3.04648 -0.00127 0.00000 -0.06302 -0.06432 2.98216 D21 -1.21002 0.00059 0.00000 0.04644 0.04900 -1.16102 D22 -0.49944 0.00026 0.00000 0.14047 0.13957 -0.35987 D23 2.64991 -0.00025 0.00000 0.16862 0.16807 2.81798 D24 2.89013 0.00109 0.00000 0.17669 0.17763 3.06777 D25 -0.24370 0.00057 0.00000 0.20483 0.20613 -0.03757 D26 1.22564 0.00023 0.00000 0.10164 0.09976 1.32540 D27 -1.90819 -0.00028 0.00000 0.12978 0.12825 -1.77994 D28 -1.86315 0.00051 0.00000 -0.03769 -0.03769 -1.90084 D29 0.04851 -0.00007 0.00000 -0.21148 -0.21078 -0.16227 D30 -3.11251 0.00007 0.00000 -0.24487 -0.24401 2.92667 D31 -3.10115 0.00046 0.00000 -0.24075 -0.24053 2.94151 D32 0.02102 0.00061 0.00000 -0.27414 -0.27376 -0.25275 D33 -3.12861 0.00028 0.00000 -0.02763 -0.02830 3.12628 D34 0.00649 0.00031 0.00000 -0.02427 -0.02493 -0.01844 D35 0.02140 -0.00027 0.00000 0.00309 0.00375 0.02515 D36 -3.12668 -0.00023 0.00000 0.00646 0.00712 -3.11956 D37 3.12887 0.00003 0.00000 -0.03359 -0.03325 3.09562 D38 -0.00122 0.00004 0.00000 -0.03604 -0.03569 -0.03691 D39 0.00793 -0.00014 0.00000 0.00145 0.00110 0.00903 D40 -3.12216 -0.00013 0.00000 -0.00100 -0.00134 -3.12350 Item Value Threshold Converged? Maximum Force 0.004563 0.000450 NO RMS Force 0.001125 0.000300 NO Maximum Displacement 0.630766 0.001800 NO RMS Displacement 0.168015 0.001200 NO Predicted change in Energy=-2.380945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729636 -0.183649 1.611139 2 6 0 -0.302852 0.918135 0.926306 3 6 0 0.672800 -1.546875 0.179308 4 6 0 -0.207519 -1.445105 1.266624 5 1 0 -1.524972 -0.110993 2.355971 6 1 0 -0.590935 -2.326979 1.770558 7 1 0 0.860679 -2.562122 -0.180208 8 1 0 -0.721933 1.907335 1.130094 9 16 0 -1.393913 0.225477 -0.944297 10 8 0 -2.766059 0.392847 -0.569759 11 8 0 -0.661491 -1.056373 -1.150997 12 6 0 1.538281 -0.409739 -0.197411 13 6 0 1.057686 0.909880 0.314608 14 6 0 2.621606 -0.586107 -0.966987 15 1 0 3.272281 0.219803 -1.276220 16 1 0 2.934666 -1.551397 -1.339347 17 6 0 1.804894 2.022739 0.295792 18 1 0 2.809938 2.061905 -0.096483 19 1 0 1.465737 2.973039 0.679757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365675 0.000000 3 C 2.423912 2.754302 0.000000 4 C 1.408036 2.389520 1.402703 0.000000 5 H 1.092069 2.143974 3.410253 2.168459 0.000000 6 H 2.153721 3.365490 2.176618 1.085661 2.475021 7 H 3.375671 3.832801 1.093287 2.117096 4.258118 8 H 2.145618 1.093469 3.844586 3.394424 2.494252 9 S 2.671872 2.273620 2.945339 3.014390 3.319963 10 O 3.039026 2.929424 4.018628 3.646436 3.217770 11 O 2.897531 2.888338 1.946955 2.490400 3.733385 12 C 2.909539 2.532935 1.477854 2.502638 3.999066 13 C 2.464005 1.491746 2.490399 2.837786 3.446661 14 C 4.247296 3.794702 2.456606 3.705516 5.334969 15 H 4.951258 4.256802 3.463671 4.620279 6.026265 16 H 4.899307 4.659753 2.724403 4.083590 5.968125 17 C 3.608618 2.461766 3.746645 4.125319 4.459278 18 H 4.526265 3.470414 4.203179 4.823093 5.433918 19 H 3.956237 2.722374 4.616147 4.760692 4.611430 6 7 8 9 10 6 H 0.000000 7 H 2.442941 0.000000 8 H 4.284480 4.919105 0.000000 9 S 3.811855 3.665750 2.753780 0.000000 10 O 4.195915 4.694339 3.059677 1.432158 0.000000 11 O 3.186675 2.350896 3.740400 1.490740 2.620550 12 C 3.475956 2.256588 3.498524 3.091779 4.394328 13 C 3.913438 3.512613 2.197039 2.839645 3.958592 14 C 4.565655 2.761254 4.668432 4.096776 5.490270 15 H 5.540162 3.841377 4.959018 4.677988 6.081988 16 H 4.764756 2.581974 5.606397 4.695736 6.072117 17 C 5.180248 4.705217 2.663500 3.873027 4.929435 18 H 5.857822 5.018789 3.741991 4.665149 5.839647 19 H 5.788776 5.634149 2.474758 4.285352 5.111435 11 12 13 14 15 11 O 0.000000 12 C 2.483235 0.000000 13 C 2.994949 1.494834 0.000000 14 C 3.321707 1.340502 2.515215 0.000000 15 H 4.137496 2.137033 2.812716 1.080969 0.000000 16 H 3.634951 2.134782 3.509488 1.080946 1.804195 17 C 4.202045 2.496253 1.340570 3.011263 2.806247 18 H 4.783981 2.781425 2.136947 2.793781 2.235817 19 H 4.910491 3.495407 2.134587 4.088437 3.830111 16 17 18 19 16 H 0.000000 17 C 4.089562 0.000000 18 H 3.823117 1.079596 0.000000 19 H 5.167694 1.079596 1.799886 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 -0.641657 0.218496 1.687166 2 6 0 -0.186648 1.139902 0.787695 3 6 0 0.631980 -1.475295 0.510616 4 6 0 -0.198455 -1.113803 1.581726 5 1 0 -1.402273 0.480092 2.425844 6 1 0 -0.606119 -1.857472 2.259535 7 1 0 0.753587 -2.550130 0.351817 8 1 0 -0.546444 2.172326 0.805600 9 16 0 -1.384478 0.161353 -0.878735 10 8 0 -2.730483 0.477068 -0.505008 11 8 0 -0.727013 -1.176288 -0.851136 12 6 0 1.538724 -0.484747 -0.106378 13 6 0 1.146525 0.934634 0.150654 14 6 0 2.580474 -0.869311 -0.857254 15 1 0 3.258650 -0.177642 -1.337008 16 1 0 2.829038 -1.904935 -1.042031 17 6 0 1.948118 1.977706 -0.107373 18 1 0 2.937602 1.881969 -0.528422 19 1 0 1.673204 3.002408 0.092467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5636353 0.9328324 0.8603284 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6862321932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990753 0.133307 -0.001358 0.025219 Ang= 15.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100591605732E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 1.0003 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 -0.002998922 -0.017991647 0.015221073 2 6 0.013878720 0.021321986 -0.017069971 3 6 -0.017271551 -0.007518981 0.013100661 4 6 0.005413749 -0.002637519 -0.000383714 5 1 -0.001365206 -0.000777163 -0.000095104 6 1 0.000375447 -0.001427816 -0.002305338 7 1 0.005580254 0.003612160 -0.005927449 8 1 -0.000343488 -0.000122972 -0.000127340 9 16 0.005379969 -0.007975608 -0.003993719 10 8 -0.001040873 -0.000047623 -0.000497901 11 8 -0.001130463 0.010121487 0.002808287 12 6 -0.004615357 0.003645498 -0.001114691 13 6 -0.000936197 -0.000768408 -0.000327705 14 6 -0.000281829 0.001733274 0.002107542 15 1 -0.000002721 0.000078283 0.000126202 16 1 -0.000164322 -0.000144717 0.000008417 17 6 -0.000497519 -0.001073463 -0.001614340 18 1 -0.000077622 -0.000028633 0.000028575 19 1 0.000097932 0.000001863 0.000056515 ------------------------------------------------------------------- Cartesian Forces: Max 0.021321986 RMS 0.006523646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026772065 RMS 0.004093789 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.48033 -0.00613 0.00971 0.01114 0.01616 Eigenvalues --- 0.01743 0.01935 0.01947 0.02215 0.02389 Eigenvalues --- 0.03008 0.03298 0.04093 0.04673 0.04826 Eigenvalues --- 0.05266 0.06630 0.07704 0.08432 0.08492 Eigenvalues --- 0.08563 0.09409 0.10197 0.10576 0.10913 Eigenvalues --- 0.11054 0.12750 0.12913 0.13336 0.14569 Eigenvalues --- 0.16511 0.20980 0.22577 0.24171 0.25686 Eigenvalues --- 0.26500 0.26639 0.26719 0.27439 0.27595 Eigenvalues --- 0.27965 0.28822 0.31842 0.33976 0.35185 Eigenvalues --- 0.37982 0.42074 0.46977 0.71243 0.75450 Eigenvalues --- 0.76808 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.64470 0.53736 -0.25710 -0.16240 -0.14641 D26 R6 D16 D27 A10 1 0.14111 -0.12851 -0.12275 0.12233 -0.12228 RFO step: Lambda0=5.127565410D-05 Lambda=-9.89172224D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.886 Iteration 1 RMS(Cart)= 0.14699966 RMS(Int)= 0.00708289 Iteration 2 RMS(Cart)= 0.01274655 RMS(Int)= 0.00207198 Iteration 3 RMS(Cart)= 0.00006233 RMS(Int)= 0.00207163 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00207163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58075 0.02677 0.00000 0.12229 0.12239 2.70314 R2 2.66080 0.00200 0.00000 0.00263 0.00411 2.66491 R3 2.06371 0.00088 0.00000 -0.00449 -0.00449 2.05922 R4 2.06636 0.00000 0.00000 -0.00599 -0.00599 2.06037 R5 2.81899 -0.00715 0.00000 -0.03817 -0.03895 2.78004 R6 2.65072 -0.00655 0.00000 -0.03888 -0.03752 2.61321 R7 2.06601 -0.00045 0.00000 0.00283 0.00283 2.06884 R8 3.67921 -0.00052 0.00000 -0.05149 -0.05149 3.62772 R9 2.79274 0.00313 0.00000 0.04056 0.04022 2.83296 R10 2.05160 -0.00004 0.00000 -0.00054 -0.00054 2.05106 R11 2.70639 0.00086 0.00000 0.00521 0.00521 2.71160 R12 2.81709 -0.00965 0.00000 -0.02327 -0.02327 2.79382 R13 2.82483 -0.00557 0.00000 -0.02538 -0.02704 2.79779 R14 2.53318 -0.00187 0.00000 -0.00042 -0.00042 2.53277 R15 2.53331 -0.00116 0.00000 -0.00106 -0.00106 2.53225 R16 2.04274 0.00002 0.00000 -0.00005 -0.00005 2.04269 R17 2.04269 0.00008 0.00000 0.00022 0.00022 2.04291 R18 2.04014 -0.00008 0.00000 -0.00081 -0.00081 2.03933 R19 2.04014 -0.00001 0.00000 -0.00020 -0.00020 2.03994 A1 2.07625 -0.00129 0.00000 0.00702 0.00453 2.08078 A2 2.11289 0.00129 0.00000 -0.02843 -0.02752 2.08537 A3 2.09041 -0.00017 0.00000 0.01788 0.01848 2.10888 A4 2.11368 0.00116 0.00000 -0.02753 -0.02603 2.08765 A5 2.07851 -0.00189 0.00000 -0.03325 -0.03733 2.04119 A6 2.01637 0.00085 0.00000 0.02842 0.02726 2.04363 A7 2.01543 0.00476 0.00000 0.11828 0.11739 2.13282 A8 1.65215 0.00897 0.00000 0.09318 0.09095 1.74310 A9 2.10517 0.00125 0.00000 0.01582 0.01565 2.12083 A10 1.69817 -0.00116 0.00000 0.01582 0.00398 1.70215 A11 2.12947 -0.00618 0.00000 -0.13587 -0.13522 1.99425 A12 1.60413 -0.00677 0.00000 -0.09799 -0.09901 1.50512 A13 2.07988 -0.00244 0.00000 -0.03705 -0.03816 2.04172 A14 2.07510 0.00371 0.00000 0.01315 0.01355 2.08866 A15 2.12059 -0.00126 0.00000 0.02158 0.02201 2.14260 A16 2.22368 -0.00042 0.00000 -0.00680 -0.00680 2.21687 A17 2.04721 0.00924 0.00000 0.02640 0.02640 2.07362 A18 1.98631 0.00631 0.00000 0.02887 0.02331 2.00962 A19 2.11576 -0.00115 0.00000 -0.00400 -0.00143 2.11433 A20 2.18048 -0.00516 0.00000 -0.02594 -0.02336 2.15712 A21 2.02480 -0.00227 0.00000 -0.04444 -0.04890 1.97589 A22 2.10542 0.00238 0.00000 0.02834 0.03053 2.13595 A23 2.15176 -0.00011 0.00000 0.01489 0.01679 2.16855 A24 2.15627 -0.00003 0.00000 -0.00157 -0.00157 2.15470 A25 2.15233 -0.00019 0.00000 0.00085 0.00084 2.15317 A26 1.97458 0.00021 0.00000 0.00073 0.00073 1.97531 A27 2.15809 -0.00008 0.00000 0.00018 0.00018 2.15827 A28 2.15391 0.00012 0.00000 -0.00144 -0.00144 2.15247 A29 1.97116 -0.00003 0.00000 0.00125 0.00125 1.97241 D1 3.08702 -0.00190 0.00000 -0.00792 -0.01039 3.07663 D2 -0.47797 -0.00139 0.00000 -0.08850 -0.08889 -0.56686 D3 0.03719 0.00016 0.00000 0.03551 0.03353 0.07071 D4 2.75537 0.00067 0.00000 -0.04507 -0.04497 2.71040 D5 -0.06684 0.00133 0.00000 -0.00631 -0.00586 -0.07270 D6 -3.07825 0.00138 0.00000 0.01182 0.01274 -3.06551 D7 2.98420 -0.00062 0.00000 -0.05165 -0.05285 2.93135 D8 -0.02720 -0.00057 0.00000 -0.03352 -0.03426 -0.06147 D9 0.58857 -0.00142 0.00000 0.17385 0.17127 0.75984 D10 -2.50187 -0.00139 0.00000 0.19909 0.19725 -2.30462 D11 -2.95350 -0.00082 0.00000 0.08537 0.08268 -2.87082 D12 0.23925 -0.00079 0.00000 0.11062 0.10866 0.34791 D13 -2.90590 -0.00277 0.00000 -0.03347 -0.03512 -2.94102 D14 0.10199 -0.00244 0.00000 -0.05289 -0.05519 0.04681 D15 -1.15409 0.00122 0.00000 0.05091 0.05384 -1.10024 D16 1.85381 0.00155 0.00000 0.03149 0.03378 1.88759 D17 0.50393 -0.00114 0.00000 -0.00557 -0.00481 0.49912 D18 -2.77137 -0.00081 0.00000 -0.02499 -0.02487 -2.79624 D19 0.94961 -0.00068 0.00000 0.02324 0.02046 0.97007 D20 2.98216 0.00565 0.00000 0.16345 0.16351 -3.13751 D21 -1.16102 -0.00194 0.00000 0.01041 0.01313 -1.14789 D22 -0.35987 -0.00285 0.00000 0.08603 0.08724 -0.27263 D23 2.81798 -0.00286 0.00000 0.11736 0.11826 2.93624 D24 3.06777 -0.00290 0.00000 0.07432 0.07770 -3.13771 D25 -0.03757 -0.00292 0.00000 0.10565 0.10873 0.07116 D26 1.32540 0.00368 0.00000 0.13757 0.13470 1.46009 D27 -1.77994 0.00367 0.00000 0.16891 0.16572 -1.61422 D28 -1.90084 -0.00162 0.00000 -0.04207 -0.04207 -1.94291 D29 -0.16227 0.00017 0.00000 -0.18369 -0.18445 -0.34671 D30 2.92667 0.00022 0.00000 -0.20931 -0.21060 2.71607 D31 2.94151 0.00030 0.00000 -0.21578 -0.21576 2.72574 D32 -0.25275 0.00035 0.00000 -0.24140 -0.24191 -0.49466 D33 3.12628 0.00022 0.00000 -0.02890 -0.02837 3.09790 D34 -0.01844 0.00019 0.00000 -0.02567 -0.02514 -0.04358 D35 0.02515 -0.00006 0.00000 0.00482 0.00429 0.02944 D36 -3.11956 -0.00008 0.00000 0.00805 0.00752 -3.11204 D37 3.09562 -0.00005 0.00000 -0.02569 -0.02664 3.06898 D38 -0.03691 0.00003 0.00000 -0.02481 -0.02576 -0.06267 D39 0.00903 0.00004 0.00000 0.00319 0.00414 0.01317 D40 -3.12350 0.00012 0.00000 0.00407 0.00502 -3.11848 Item Value Threshold Converged? Maximum Force 0.026772 0.000450 NO RMS Force 0.004094 0.000300 NO Maximum Displacement 0.483530 0.001800 NO RMS Displacement 0.150081 0.001200 NO Predicted change in Energy=-7.302085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722624 -0.177856 1.644260 2 6 0 -0.319944 0.937054 0.843647 3 6 0 0.665795 -1.555008 0.285474 4 6 0 -0.174694 -1.449808 1.378537 5 1 0 -1.535810 -0.058463 2.359738 6 1 0 -0.527123 -2.313296 1.933716 7 1 0 0.990594 -2.522940 -0.109704 8 1 0 -0.784256 1.910562 1.003180 9 16 0 -1.294780 0.173516 -1.046723 10 8 0 -2.700795 0.355790 -0.825632 11 8 0 -0.564195 -1.109713 -1.119557 12 6 0 1.479627 -0.390150 -0.192226 13 6 0 1.060252 0.928419 0.334513 14 6 0 2.457938 -0.551416 -1.094034 15 1 0 3.041173 0.266458 -1.493229 16 1 0 2.743457 -1.513519 -1.495944 17 6 0 1.868747 1.992347 0.434599 18 1 0 2.903277 1.988438 0.127461 19 1 0 1.552620 2.941405 0.840373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430439 0.000000 3 C 2.381293 2.737447 0.000000 4 C 1.410212 2.450370 1.382851 0.000000 5 H 1.089695 2.183556 3.374802 2.179732 0.000000 6 H 2.163818 3.434523 2.171349 1.085376 2.506634 7 H 3.392776 3.820727 1.094784 2.173562 4.307495 8 H 2.185468 1.090299 3.824647 3.435773 2.506420 9 S 2.773484 2.259822 2.933667 3.125965 3.422847 10 O 3.209097 2.965268 4.027361 3.807851 3.416925 11 O 2.920983 2.846592 1.919707 2.551048 3.762267 12 C 2.875354 2.464338 1.499138 2.515343 3.964265 13 C 2.473444 1.471133 2.515037 2.875941 3.437297 14 C 4.213523 3.699565 2.474271 3.721756 5.302977 15 H 4.920103 4.148228 3.481945 4.640518 5.991636 16 H 4.864010 4.567649 2.737124 4.096621 5.941010 17 C 3.590023 2.464007 3.748742 4.112797 4.416219 18 H 4.487835 3.465181 4.193722 4.781279 5.373858 19 H 3.943698 2.742978 4.616503 4.749314 4.565751 6 7 8 9 10 6 H 0.000000 7 H 2.554013 0.000000 8 H 4.332780 4.903524 0.000000 9 S 3.956835 3.656750 2.734970 0.000000 10 O 4.411674 4.735609 3.071643 1.434916 0.000000 11 O 3.282142 2.331176 3.698175 1.478424 2.607518 12 C 3.499309 2.189693 3.442010 2.957231 4.293432 13 C 3.947901 3.480526 2.194067 2.832643 3.977351 14 C 4.602399 2.647435 4.579461 3.822389 5.244768 15 H 5.579589 3.728238 4.854796 4.359873 5.781337 16 H 4.806132 2.452166 5.514953 4.399460 5.795128 17 C 5.150350 4.631980 2.714479 3.938320 5.014700 18 H 5.790951 4.905826 3.790890 4.721899 5.914351 19 H 5.756093 5.574727 2.559323 4.396592 5.249049 11 12 13 14 15 11 O 0.000000 12 C 2.356887 0.000000 13 C 2.984481 1.480525 0.000000 14 C 3.073374 1.340282 2.486802 0.000000 15 H 3.877132 2.135923 2.775407 1.080943 0.000000 16 H 3.353399 2.135159 3.485228 1.081062 1.804705 17 C 4.237615 2.494117 1.340009 3.025657 2.840739 18 H 4.814244 2.790459 2.136177 2.853285 2.368727 19 H 4.973307 3.488674 2.133174 4.094060 3.849263 16 17 18 19 16 H 0.000000 17 C 4.096732 0.000000 18 H 3.863248 1.079167 0.000000 19 H 5.169411 1.079490 1.800184 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 -0.533866 0.401296 1.751757 2 6 0 -0.115985 1.218415 0.654557 3 6 0 0.561473 -1.433476 0.700851 4 6 0 -0.141674 -0.952736 1.790232 5 1 0 -1.249584 0.796100 2.472390 6 1 0 -0.512487 -1.597251 2.580889 7 1 0 0.747801 -2.501978 0.552065 8 1 0 -0.465384 2.248973 0.586567 9 16 0 -1.358328 0.121179 -0.881494 10 8 0 -2.708280 0.521594 -0.605308 11 8 0 -0.765553 -1.216472 -0.669253 12 6 0 1.425971 -0.535575 -0.132114 13 6 0 1.193731 0.914263 0.057591 14 6 0 2.280892 -1.037927 -1.033839 15 1 0 2.892662 -0.425176 -1.680920 16 1 0 2.428177 -2.097826 -1.187509 17 6 0 2.105980 1.863279 -0.193001 18 1 0 3.096002 1.656751 -0.569570 19 1 0 1.927585 2.915330 -0.029718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4979668 0.9425439 0.8966803 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 348.0766002879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998698 0.041872 -0.016256 0.024164 Ang= 5.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109248359298E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0003 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 0.007669979 0.018176311 -0.017281933 2 6 -0.015205022 -0.021418606 0.015800469 3 6 0.011696309 0.000470532 -0.016450007 4 6 -0.010362966 0.011412868 0.008049961 5 1 0.000973337 -0.000484723 -0.000206472 6 1 0.000729326 -0.001044469 -0.001538329 7 1 -0.003339443 -0.001015866 0.001274454 8 1 -0.000468550 -0.001077626 0.000442761 9 16 -0.002291116 0.004316234 0.004474385 10 8 0.002124163 0.000395479 0.001218929 11 8 0.002820796 -0.005224109 0.003426360 12 6 0.003252837 -0.004806116 -0.000393410 13 6 0.001560224 0.001174056 0.001399427 14 6 0.001714733 -0.000379045 0.002232130 15 1 -0.000058342 -0.000014852 0.000170037 16 1 0.000040751 0.000072903 -0.000112994 17 6 -0.000708113 -0.000308219 -0.002301291 18 1 -0.000110438 -0.000156585 -0.000338233 19 1 -0.000038465 -0.000088165 0.000133757 ------------------------------------------------------------------- Cartesian Forces: Max 0.021418606 RMS 0.006634554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027876311 RMS 0.004653870 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.47773 -0.00294 0.00971 0.01116 0.01640 Eigenvalues --- 0.01743 0.01936 0.01952 0.02213 0.02396 Eigenvalues --- 0.03022 0.03301 0.04200 0.04695 0.04859 Eigenvalues --- 0.05371 0.06575 0.07956 0.08434 0.08564 Eigenvalues --- 0.08925 0.09417 0.10186 0.10693 0.10918 Eigenvalues --- 0.11054 0.12727 0.12889 0.13255 0.14518 Eigenvalues --- 0.16520 0.20719 0.23162 0.24208 0.25797 Eigenvalues --- 0.26393 0.26637 0.26714 0.27440 0.27595 Eigenvalues --- 0.27996 0.28897 0.31872 0.33882 0.37372 Eigenvalues --- 0.37869 0.42131 0.47520 0.71217 0.75425 Eigenvalues --- 0.76803 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.64747 0.53311 -0.25527 -0.17473 -0.14808 D26 R6 D16 A10 R2 1 0.13171 -0.12493 -0.12404 -0.12011 0.11488 RFO step: Lambda0=6.995595779D-04 Lambda=-6.10843122D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15103605 RMS(Int)= 0.01308702 Iteration 2 RMS(Cart)= 0.02555603 RMS(Int)= 0.00150042 Iteration 3 RMS(Cart)= 0.00040569 RMS(Int)= 0.00148529 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00148529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70314 -0.02788 0.00000 -0.05285 -0.05227 2.65087 R2 2.66491 -0.00504 0.00000 -0.00009 0.00152 2.66643 R3 2.05922 -0.00092 0.00000 0.00262 0.00262 2.06185 R4 2.06037 -0.00070 0.00000 0.00174 0.00174 2.06210 R5 2.78004 0.00707 0.00000 0.01160 0.01065 2.79069 R6 2.61321 0.00866 0.00000 0.00759 0.00855 2.62176 R7 2.06884 -0.00055 0.00000 -0.00385 -0.00385 2.06499 R8 3.62772 -0.00849 0.00000 0.03601 0.03601 3.66373 R9 2.83296 -0.00495 0.00000 -0.01444 -0.01487 2.81809 R10 2.05106 -0.00019 0.00000 0.00013 0.00013 2.05119 R11 2.71160 -0.00184 0.00000 -0.00599 -0.00599 2.70561 R12 2.79382 0.00445 0.00000 -0.00735 -0.00735 2.78647 R13 2.79779 0.00290 0.00000 0.01191 0.01032 2.80810 R14 2.53277 -0.00026 0.00000 -0.00024 -0.00024 2.53253 R15 2.53225 -0.00114 0.00000 0.00125 0.00125 2.53350 R16 2.04269 -0.00011 0.00000 0.00014 0.00014 2.04283 R17 2.04291 -0.00001 0.00000 -0.00020 -0.00020 2.04272 R18 2.03933 -0.00001 0.00000 0.00024 0.00024 2.03957 R19 2.03994 -0.00002 0.00000 -0.00014 -0.00014 2.03980 A1 2.08078 0.00213 0.00000 0.00749 0.00575 2.08653 A2 2.08537 -0.00072 0.00000 0.01080 0.01162 2.09700 A3 2.10888 -0.00149 0.00000 -0.01774 -0.01683 2.09206 A4 2.08765 -0.00213 0.00000 0.00513 0.00603 2.09368 A5 2.04119 0.00152 0.00000 0.04058 0.03547 2.07666 A6 2.04363 0.00045 0.00000 -0.00838 -0.00765 2.03599 A7 2.13282 -0.00031 0.00000 -0.02244 -0.02151 2.11131 A8 1.74310 -0.01012 0.00000 -0.03019 -0.03043 1.71267 A9 2.12083 -0.00236 0.00000 -0.01354 -0.01590 2.10492 A10 1.70215 0.00595 0.00000 -0.01611 -0.01738 1.68478 A11 1.99425 0.00333 0.00000 0.03843 0.03981 2.03405 A12 1.50512 0.00280 0.00000 0.04528 0.04533 1.55045 A13 2.04172 0.00197 0.00000 0.01681 0.01553 2.05725 A14 2.08866 0.00050 0.00000 0.00453 0.00516 2.09382 A15 2.14260 -0.00270 0.00000 -0.02094 -0.02027 2.12233 A16 2.21687 0.00157 0.00000 0.01698 0.01698 2.23385 A17 2.07362 -0.01924 0.00000 -0.00050 -0.00050 2.07311 A18 2.00962 -0.00515 0.00000 0.01214 0.00550 2.01512 A19 2.11433 0.00283 0.00000 -0.00909 -0.00613 2.10820 A20 2.15712 0.00225 0.00000 -0.00059 0.00238 2.15950 A21 1.97589 0.00185 0.00000 0.03499 0.02799 2.00388 A22 2.13595 0.00005 0.00000 -0.01651 -0.01331 2.12263 A23 2.16855 -0.00182 0.00000 -0.01585 -0.01268 2.15587 A24 2.15470 -0.00024 0.00000 0.00091 0.00091 2.15561 A25 2.15317 0.00025 0.00000 0.00040 0.00040 2.15357 A26 1.97531 -0.00001 0.00000 -0.00131 -0.00131 1.97400 A27 2.15827 -0.00028 0.00000 0.00006 0.00006 2.15833 A28 2.15247 0.00005 0.00000 0.00100 0.00100 2.15347 A29 1.97241 0.00023 0.00000 -0.00107 -0.00107 1.97134 D1 3.07663 -0.00017 0.00000 -0.01852 -0.01854 3.05809 D2 -0.56686 -0.00034 0.00000 0.05775 0.05875 -0.50812 D3 0.07071 0.00057 0.00000 -0.02166 -0.02183 0.04888 D4 2.71040 0.00039 0.00000 0.05461 0.05545 2.76585 D5 -0.07270 0.00062 0.00000 0.03528 0.03567 -0.03703 D6 -3.06551 0.00252 0.00000 0.03421 0.03430 -3.03121 D7 2.93135 -0.00006 0.00000 0.04078 0.04121 2.97256 D8 -0.06147 0.00184 0.00000 0.03971 0.03985 -0.02162 D9 0.75984 0.00184 0.00000 -0.18870 -0.18937 0.57047 D10 -2.30462 0.00086 0.00000 -0.22430 -0.22503 -2.52965 D11 -2.87082 0.00091 0.00000 -0.11091 -0.11112 -2.98194 D12 0.34791 -0.00008 0.00000 -0.14650 -0.14679 0.20112 D13 -2.94102 0.00383 0.00000 0.01765 0.01728 -2.92374 D14 0.04681 0.00217 0.00000 0.02125 0.02109 0.06789 D15 -1.10024 0.00395 0.00000 -0.03137 -0.03119 -1.13143 D16 1.88759 0.00230 0.00000 -0.02778 -0.02739 1.86020 D17 0.49912 0.00057 0.00000 0.00117 0.00088 0.50000 D18 -2.79624 -0.00109 0.00000 0.00477 0.00468 -2.79155 D19 0.97007 -0.00030 0.00000 -0.03892 -0.04063 0.92944 D20 -3.13751 -0.00167 0.00000 -0.07591 -0.07554 3.07013 D21 -1.14789 0.00193 0.00000 -0.03170 -0.03035 -1.17824 D22 -0.27263 0.00146 0.00000 -0.13224 -0.13160 -0.40423 D23 2.93624 0.00252 0.00000 -0.17150 -0.17106 2.76518 D24 -3.13771 -0.00106 0.00000 -0.13850 -0.13798 3.00749 D25 0.07116 0.00000 0.00000 -0.17777 -0.17745 -0.10628 D26 1.46009 -0.00879 0.00000 -0.14048 -0.14066 1.31943 D27 -1.61422 -0.00773 0.00000 -0.17974 -0.18012 -1.79434 D28 -1.94291 0.00337 0.00000 0.04990 0.04990 -1.89301 D29 -0.34671 0.00169 0.00000 0.22309 0.22291 -0.12381 D30 2.71607 0.00280 0.00000 0.25948 0.25936 2.97543 D31 2.72574 0.00062 0.00000 0.26308 0.26331 2.98905 D32 -0.49466 0.00172 0.00000 0.29947 0.29975 -0.19490 D33 3.09790 -0.00064 0.00000 0.03628 0.03617 3.13408 D34 -0.04358 -0.00066 0.00000 0.03358 0.03347 -0.01011 D35 0.02944 0.00079 0.00000 -0.00686 -0.00675 0.02269 D36 -3.11204 0.00077 0.00000 -0.00956 -0.00945 -3.12150 D37 3.06898 0.00088 0.00000 0.03493 0.03433 3.10331 D38 -0.06267 0.00075 0.00000 0.03608 0.03548 -0.02719 D39 0.01317 -0.00039 0.00000 -0.00689 -0.00630 0.00687 D40 -3.11848 -0.00052 0.00000 -0.00574 -0.00514 -3.12363 Item Value Threshold Converged? Maximum Force 0.027876 0.000450 NO RMS Force 0.004654 0.000300 NO Maximum Displacement 0.592884 0.001800 NO RMS Displacement 0.170225 0.001200 NO Predicted change in Energy=-4.442296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701056 -0.219907 1.663579 2 6 0 -0.288723 0.914913 0.949471 3 6 0 0.635869 -1.565574 0.197993 4 6 0 -0.210412 -1.490431 1.294795 5 1 0 -1.487688 -0.138462 2.415271 6 1 0 -0.601671 -2.382604 1.773475 7 1 0 0.883775 -2.528110 -0.256054 8 1 0 -0.722829 1.889749 1.177516 9 16 0 -1.354482 0.268202 -0.968868 10 8 0 -2.740461 0.449474 -0.658870 11 8 0 -0.625602 -0.999122 -1.160909 12 6 0 1.504928 -0.411203 -0.170858 13 6 0 1.044736 0.915616 0.314859 14 6 0 2.601915 -0.590059 -0.919620 15 1 0 3.258538 0.215154 -1.218080 16 1 0 2.921790 -1.555771 -1.285067 17 6 0 1.786436 2.029853 0.239003 18 1 0 2.777926 2.060753 -0.186280 19 1 0 1.456267 2.989349 0.607093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402778 0.000000 3 C 2.397109 2.751801 0.000000 4 C 1.411016 2.431268 1.387376 0.000000 5 H 1.091084 2.166953 3.385626 2.171341 0.000000 6 H 2.167767 3.413289 2.163605 1.085445 2.496617 7 H 3.394773 3.831769 1.092745 2.163135 4.297700 8 H 2.165035 1.091218 3.839893 3.420810 2.496134 9 S 2.755902 2.287816 2.947168 3.086399 3.411088 10 O 3.162437 2.968907 4.024206 3.739142 3.371269 11 O 2.930973 2.868923 1.938760 2.538552 3.777961 12 C 2.875434 2.496179 1.491271 2.501052 3.964619 13 C 2.481178 1.476769 2.517366 2.885261 3.454849 14 C 4.209460 3.756892 2.462931 3.691000 5.296253 15 H 4.916464 4.215567 3.471980 4.610549 5.987732 16 H 4.858402 4.626537 2.724886 4.058404 5.928302 17 C 3.643961 2.460517 3.775259 4.182642 4.489724 18 H 4.552659 3.465143 4.229222 4.871822 5.458944 19 H 4.008682 2.732306 4.646261 4.828994 4.660427 6 7 8 9 10 6 H 0.000000 7 H 2.519268 0.000000 8 H 4.315419 4.914649 0.000000 9 S 3.887666 3.652021 2.763217 0.000000 10 O 4.302486 4.707796 3.085052 1.431746 0.000000 11 O 3.244257 2.331263 3.717964 1.474536 2.612106 12 C 3.479169 2.207801 3.474967 3.045430 4.359157 13 C 3.964400 3.494438 2.194857 2.797025 3.936134 14 C 4.552905 2.673643 4.647725 4.048718 5.448817 15 H 5.531633 3.753730 4.939072 4.620051 6.029561 16 H 4.738472 2.481495 5.587412 4.659760 6.039389 17 C 5.246659 4.672783 2.682694 3.798386 4.878173 18 H 5.916564 4.964910 3.760913 4.571923 5.768202 19 H 5.869705 5.613833 2.506584 4.217654 5.066178 11 12 13 14 15 11 O 0.000000 12 C 2.421778 0.000000 13 C 2.938390 1.485983 0.000000 14 C 3.262272 1.340155 2.493151 0.000000 15 H 4.069923 2.136385 2.782349 1.081018 0.000000 16 H 3.592947 2.135181 3.491540 1.080958 1.803901 17 C 4.117326 2.491182 1.340671 2.978482 2.753780 18 H 4.679395 2.780526 2.136920 2.756006 2.168371 19 H 4.834037 3.488744 2.134275 4.056541 3.778306 16 17 18 19 16 H 0.000000 17 C 4.058142 0.000000 18 H 3.782496 1.079292 0.000000 19 H 5.136745 1.079415 1.799587 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 -0.589661 -0.059589 1.770146 2 6 0 -0.179449 1.010828 0.961618 3 6 0 0.618380 -1.545503 0.328333 4 6 0 -0.163092 -1.368557 1.460941 5 1 0 -1.330438 0.099219 2.555317 6 1 0 -0.557110 -2.212928 2.017698 7 1 0 0.808365 -2.543803 -0.073405 8 1 0 -0.567301 2.013768 1.147194 9 16 0 -1.370560 0.282053 -0.850631 10 8 0 -2.730446 0.534254 -0.480498 11 8 0 -0.696393 -1.021199 -0.996533 12 6 0 1.504072 -0.450338 -0.161619 13 6 0 1.116234 0.921162 0.258758 14 6 0 2.551443 -0.717628 -0.953820 15 1 0 3.217290 0.041764 -1.339269 16 1 0 2.818029 -1.716068 -1.270871 17 6 0 1.889650 1.999887 0.070138 18 1 0 2.856642 1.966507 -0.408070 19 1 0 1.612728 2.992681 0.390778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5277258 0.9399143 0.8748101 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7556188700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993592 -0.108705 0.014158 -0.027532 Ang= -12.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716857096410E-02 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 1.0002 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 0.003393128 0.007797181 -0.006256931 2 6 -0.004651009 -0.008999916 0.004866637 3 6 0.002852884 0.000320054 -0.004209547 4 6 -0.002503747 0.003782954 0.002889929 5 1 0.000243027 -0.000123571 -0.000179283 6 1 0.000034943 -0.000361496 -0.000704035 7 1 -0.000711640 0.000080072 -0.000104856 8 1 -0.000197926 -0.000528466 0.000220939 9 16 -0.000465491 0.000900198 0.001493044 10 8 0.000713031 0.000103319 0.000285273 11 8 0.000956983 -0.000972985 0.001310736 12 6 0.000029937 -0.001508202 -0.000540233 13 6 -0.000182322 -0.000403845 0.001119607 14 6 0.000793455 -0.000520303 0.000831063 15 1 0.000028668 -0.000027025 -0.000061764 16 1 0.000061794 0.000032307 -0.000033539 17 6 -0.000398862 0.000412330 -0.000935325 18 1 -0.000001826 0.000039809 -0.000037665 19 1 0.000004974 -0.000022416 0.000045950 ------------------------------------------------------------------- Cartesian Forces: Max 0.008999916 RMS 0.002326648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011159386 RMS 0.001650155 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.47537 0.00319 0.00938 0.01115 0.01642 Eigenvalues --- 0.01743 0.01933 0.01945 0.02216 0.02411 Eigenvalues --- 0.02999 0.03299 0.04062 0.04668 0.04797 Eigenvalues --- 0.05093 0.06383 0.07815 0.08433 0.08563 Eigenvalues --- 0.08793 0.09418 0.10142 0.10719 0.10921 Eigenvalues --- 0.11054 0.12838 0.12942 0.13403 0.14605 Eigenvalues --- 0.16523 0.20989 0.23544 0.24361 0.25900 Eigenvalues --- 0.26528 0.26639 0.26721 0.27442 0.27603 Eigenvalues --- 0.28017 0.29031 0.31919 0.33994 0.37996 Eigenvalues --- 0.39197 0.42351 0.48591 0.71647 0.75458 Eigenvalues --- 0.76814 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.64879 0.52992 -0.25302 -0.18148 -0.14990 D26 D16 R6 A10 R2 1 0.13147 -0.12439 -0.12132 -0.11855 0.11429 RFO step: Lambda0=6.188628802D-05 Lambda=-1.09728699D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07806735 RMS(Int)= 0.00135105 Iteration 2 RMS(Cart)= 0.00240109 RMS(Int)= 0.00025022 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00025022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65087 -0.01116 0.00000 -0.03857 -0.03847 2.61240 R2 2.66643 -0.00202 0.00000 0.00431 0.00459 2.67103 R3 2.06185 -0.00031 0.00000 0.00216 0.00216 2.06401 R4 2.06210 -0.00035 0.00000 0.00182 0.00182 2.06393 R5 2.79069 0.00117 0.00000 0.00170 0.00153 2.79222 R6 2.62176 0.00204 0.00000 -0.00036 -0.00020 2.62156 R7 2.06499 -0.00019 0.00000 -0.00126 -0.00126 2.06373 R8 3.66373 -0.00294 0.00000 0.00698 0.00698 3.67070 R9 2.81809 -0.00225 0.00000 -0.00417 -0.00423 2.81386 R10 2.05119 -0.00003 0.00000 -0.00016 -0.00016 2.05104 R11 2.70561 -0.00062 0.00000 -0.00377 -0.00377 2.70184 R12 2.78647 0.00097 0.00000 -0.00469 -0.00469 2.78178 R13 2.80810 0.00066 0.00000 0.00218 0.00190 2.81000 R14 2.53253 0.00038 0.00000 0.00058 0.00058 2.53310 R15 2.53350 0.00019 0.00000 0.00177 0.00177 2.53528 R16 2.04283 0.00001 0.00000 0.00011 0.00011 2.04293 R17 2.04272 0.00000 0.00000 -0.00013 -0.00013 2.04258 R18 2.03957 0.00001 0.00000 0.00002 0.00002 2.03959 R19 2.03980 -0.00001 0.00000 -0.00008 -0.00008 2.03972 A1 2.08653 0.00071 0.00000 0.00516 0.00489 2.09141 A2 2.09700 -0.00031 0.00000 0.00618 0.00631 2.10330 A3 2.09206 -0.00046 0.00000 -0.01115 -0.01100 2.08105 A4 2.09368 -0.00106 0.00000 0.00118 0.00122 2.09490 A5 2.07666 0.00103 0.00000 0.01753 0.01663 2.09329 A6 2.03599 0.00000 0.00000 -0.00298 -0.00298 2.03301 A7 2.11131 0.00019 0.00000 0.00864 0.00883 2.12015 A8 1.71267 -0.00308 0.00000 -0.00682 -0.00682 1.70584 A9 2.10492 -0.00040 0.00000 -0.00604 -0.00646 2.09846 A10 1.68478 0.00198 0.00000 -0.01157 -0.01156 1.67322 A11 2.03405 0.00047 0.00000 -0.00124 -0.00102 2.03303 A12 1.55045 0.00029 0.00000 0.01322 0.01330 1.56374 A13 2.05725 0.00031 0.00000 0.00103 0.00080 2.05805 A14 2.09382 0.00033 0.00000 0.00157 0.00162 2.09544 A15 2.12233 -0.00075 0.00000 -0.00448 -0.00439 2.11794 A16 2.23385 0.00052 0.00000 0.00943 0.00943 2.24328 A17 2.07311 -0.00587 0.00000 0.00285 0.00285 2.07596 A18 2.01512 -0.00217 0.00000 -0.00179 -0.00294 2.01218 A19 2.10820 0.00070 0.00000 -0.00606 -0.00567 2.10252 A20 2.15950 0.00147 0.00000 0.00859 0.00898 2.16848 A21 2.00388 0.00047 0.00000 0.00679 0.00556 2.00944 A22 2.12263 -0.00041 0.00000 -0.00744 -0.00697 2.11567 A23 2.15587 -0.00004 0.00000 0.00161 0.00208 2.15795 A24 2.15561 0.00003 0.00000 0.00138 0.00138 2.15699 A25 2.15357 0.00006 0.00000 0.00021 0.00021 2.15378 A26 1.97400 -0.00010 0.00000 -0.00159 -0.00159 1.97241 A27 2.15833 0.00006 0.00000 0.00091 0.00091 2.15924 A28 2.15347 -0.00005 0.00000 -0.00038 -0.00038 2.15309 A29 1.97134 -0.00001 0.00000 -0.00057 -0.00057 1.97077 D1 3.05809 -0.00027 0.00000 -0.01160 -0.01165 3.04644 D2 -0.50812 -0.00035 0.00000 0.02897 0.02913 -0.47898 D3 0.04888 0.00023 0.00000 -0.01246 -0.01248 0.03640 D4 2.76585 0.00016 0.00000 0.02812 0.02830 2.79416 D5 -0.03703 0.00030 0.00000 0.01091 0.01103 -0.02601 D6 -3.03121 0.00118 0.00000 0.02535 0.02548 -3.00573 D7 2.97256 -0.00020 0.00000 0.01308 0.01316 2.98572 D8 -0.02162 0.00068 0.00000 0.02753 0.02761 0.00600 D9 0.57047 0.00064 0.00000 -0.08298 -0.08317 0.48730 D10 -2.52965 0.00014 0.00000 -0.10820 -0.10833 -2.63798 D11 -2.98194 0.00031 0.00000 -0.04293 -0.04300 -3.02495 D12 0.20112 -0.00020 0.00000 -0.06816 -0.06816 0.13296 D13 -2.92374 0.00139 0.00000 0.00795 0.00799 -2.91575 D14 0.06789 0.00059 0.00000 -0.00620 -0.00612 0.06178 D15 -1.13143 0.00183 0.00000 -0.00791 -0.00791 -1.13934 D16 1.86020 0.00103 0.00000 -0.02206 -0.02201 1.83819 D17 0.50000 0.00024 0.00000 0.00245 0.00247 0.50247 D18 -2.79155 -0.00055 0.00000 -0.01170 -0.01164 -2.80319 D19 0.92944 -0.00008 0.00000 -0.01986 -0.02012 0.90932 D20 3.07013 -0.00011 0.00000 -0.01527 -0.01521 3.05492 D21 -1.17824 0.00046 0.00000 -0.01537 -0.01517 -1.19341 D22 -0.40423 0.00057 0.00000 -0.05621 -0.05615 -0.46038 D23 2.76518 0.00084 0.00000 -0.08489 -0.08477 2.68041 D24 3.00749 -0.00049 0.00000 -0.06306 -0.06301 2.94448 D25 -0.10628 -0.00022 0.00000 -0.09175 -0.09163 -0.19792 D26 1.31943 -0.00288 0.00000 -0.05670 -0.05670 1.26273 D27 -1.79434 -0.00261 0.00000 -0.08538 -0.08532 -1.87966 D28 -1.89301 0.00092 0.00000 0.01736 0.01736 -1.87565 D29 -0.12381 0.00046 0.00000 0.09571 0.09554 -0.02826 D30 2.97543 0.00096 0.00000 0.12124 0.12115 3.09657 D31 2.98905 0.00016 0.00000 0.12507 0.12511 3.11416 D32 -0.19490 0.00067 0.00000 0.15060 0.15072 -0.04418 D33 3.13408 -0.00020 0.00000 0.01600 0.01607 -3.13304 D34 -0.01011 -0.00018 0.00000 0.01833 0.01839 0.00828 D35 0.02269 0.00015 0.00000 -0.01494 -0.01501 0.00768 D36 -3.12150 0.00018 0.00000 -0.01262 -0.01269 -3.13419 D37 3.10331 0.00032 0.00000 0.01657 0.01649 3.11981 D38 -0.02719 0.00032 0.00000 0.02108 0.02100 -0.00619 D39 0.00687 -0.00024 0.00000 -0.01100 -0.01092 -0.00405 D40 -3.12363 -0.00024 0.00000 -0.00649 -0.00641 -3.13004 Item Value Threshold Converged? Maximum Force 0.011159 0.000450 NO RMS Force 0.001650 0.000300 NO Maximum Displacement 0.268267 0.001800 NO RMS Displacement 0.078135 0.001200 NO Predicted change in Energy=-5.894726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681473 -0.235514 1.671193 2 6 0 -0.265290 0.898211 0.998476 3 6 0 0.623396 -1.566390 0.159715 4 6 0 -0.219222 -1.506413 1.260131 5 1 0 -1.457306 -0.172238 2.437380 6 1 0 -0.638093 -2.405768 1.700264 7 1 0 0.848180 -2.513477 -0.335392 8 1 0 -0.688098 1.872039 1.254904 9 16 0 -1.370050 0.315963 -0.931435 10 8 0 -2.747561 0.497163 -0.594069 11 8 0 -0.642954 -0.940840 -1.173762 12 6 0 1.515633 -0.419297 -0.164787 13 6 0 1.041117 0.908192 0.308231 14 6 0 2.658210 -0.616101 -0.837559 15 1 0 3.346227 0.177728 -1.092877 16 1 0 2.986928 -1.586855 -1.180925 17 6 0 1.736061 2.045023 0.151433 18 1 0 2.701589 2.095637 -0.328240 19 1 0 1.391962 3.004755 0.505769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382421 0.000000 3 C 2.399683 2.750917 0.000000 4 C 1.413447 2.419257 1.387270 0.000000 5 H 1.092229 2.153418 3.385372 2.167670 0.000000 6 H 2.170882 3.398200 2.160834 1.085361 2.490603 7 H 3.399314 3.828659 1.092077 2.167768 4.299411 8 H 2.148283 1.092183 3.839564 3.410838 2.483747 9 S 2.748079 2.298709 2.950879 3.073828 3.405124 10 O 3.152292 2.976358 4.023654 3.720870 3.361925 11 O 2.931337 2.871124 1.942451 2.534414 3.780776 12 C 2.869124 2.502138 1.489030 2.494381 3.958621 13 C 2.476498 1.477577 2.513982 2.885288 3.455824 14 C 4.194301 3.769750 2.457249 3.670500 5.278230 15 H 4.902369 4.235081 3.467672 4.591885 5.971526 16 H 4.839200 4.637053 2.717354 4.030461 5.902922 17 C 3.654448 2.457247 3.778941 4.202980 4.509922 18 H 4.569147 3.463578 4.238801 4.901921 5.485282 19 H 4.019539 2.725210 4.648206 4.849290 4.684307 6 7 8 9 10 6 H 0.000000 7 H 2.522797 0.000000 8 H 4.301218 4.911409 0.000000 9 S 3.856088 3.644385 2.768847 0.000000 10 O 4.259204 4.696831 3.090368 1.429751 0.000000 11 O 3.225843 2.323689 3.716550 1.472054 2.614052 12 C 3.473186 2.204584 3.481691 3.074983 4.381667 13 C 3.967346 3.487018 2.194396 2.775109 3.916270 14 C 4.528694 2.669909 4.665514 4.135750 5.524582 15 H 5.509165 3.749214 4.965737 4.721064 6.122508 16 H 4.702408 2.479475 5.603840 4.760904 6.129591 17 C 5.276838 4.669609 2.669104 3.716205 4.801511 18 H 5.960785 4.967807 3.747842 4.484342 5.684982 19 H 5.900992 5.608399 2.484129 4.113863 4.963196 11 12 13 14 15 11 O 0.000000 12 C 2.439167 0.000000 13 C 2.907115 1.486990 0.000000 14 C 3.334092 1.340461 2.500259 0.000000 15 H 4.143827 2.137491 2.794677 1.081074 0.000000 16 H 3.686927 2.135518 3.497003 1.080888 1.802943 17 C 4.041192 2.494285 1.341610 2.984970 2.761835 18 H 4.595766 2.785337 2.138291 2.759495 2.163008 19 H 4.746517 3.491285 2.134875 4.064297 3.790370 16 17 18 19 16 H 0.000000 17 C 4.065757 0.000000 18 H 3.790678 1.079302 0.000000 19 H 5.145069 1.079372 1.799219 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 -0.588069 -0.219791 1.751273 2 6 0 -0.198892 0.912075 1.059530 3 6 0 0.655026 -1.554945 0.192248 4 6 0 -0.142892 -1.491884 1.325327 5 1 0 -1.332623 -0.154309 2.547713 6 1 0 -0.544010 -2.389976 1.784177 7 1 0 0.859631 -2.503369 -0.309012 8 1 0 -0.610904 1.886689 1.330154 9 16 0 -1.380079 0.325218 -0.823144 10 8 0 -2.742957 0.507710 -0.431419 11 8 0 -0.663518 -0.932427 -1.091119 12 6 0 1.533806 -0.408965 -0.170635 13 6 0 1.078863 0.919881 0.317562 14 6 0 2.648519 -0.607848 -0.888059 15 1 0 3.325938 0.185110 -1.172736 16 1 0 2.963039 -1.579581 -1.241796 17 6 0 1.767215 2.056090 0.130165 18 1 0 2.712795 2.105175 -0.387871 19 1 0 1.437762 3.016835 0.495507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5419484 0.9427030 0.8683722 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8797867878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999259 -0.035749 0.003646 -0.013792 Ang= -4.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663712480429E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0002 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 -0.001462254 -0.005023391 0.003046676 2 6 0.000686177 0.004779765 -0.001912148 3 6 0.001436701 -0.000477829 -0.000884763 4 6 -0.000724965 0.000498095 0.000048071 5 1 -0.000136952 -0.000131228 0.000037147 6 1 0.000213006 -0.000092550 -0.000108906 7 1 -0.000753596 -0.000404933 0.000510647 8 1 0.000176973 0.000232507 0.000244939 9 16 -0.000127117 -0.000388070 -0.000752451 10 8 -0.000078715 0.000068281 0.000182257 11 8 -0.000931131 0.000346138 -0.000236075 12 6 0.001044947 -0.000329033 0.000465273 13 6 0.000827265 0.001009926 -0.000830258 14 6 -0.000017706 0.000626286 0.000465806 15 1 -0.000039050 0.000006617 0.000158794 16 1 -0.000034455 0.000027569 -0.000061199 17 6 -0.000039580 -0.000678547 -0.000308934 18 1 -0.000071008 -0.000069817 -0.000075513 19 1 0.000031461 0.000000215 0.000010641 ------------------------------------------------------------------- Cartesian Forces: Max 0.005023391 RMS 0.001151403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005584984 RMS 0.000758497 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.47492 -0.00053 0.00997 0.01127 0.01635 Eigenvalues --- 0.01744 0.01936 0.01970 0.02265 0.02399 Eigenvalues --- 0.02993 0.03299 0.04150 0.04696 0.04851 Eigenvalues --- 0.05367 0.06391 0.07693 0.08432 0.08564 Eigenvalues --- 0.08912 0.09401 0.10118 0.10709 0.10919 Eigenvalues --- 0.11054 0.12867 0.13004 0.13447 0.14628 Eigenvalues --- 0.16514 0.21019 0.23559 0.24363 0.25896 Eigenvalues --- 0.26565 0.26641 0.26726 0.27442 0.27605 Eigenvalues --- 0.28003 0.29044 0.31926 0.34038 0.38001 Eigenvalues --- 0.39197 0.42369 0.48668 0.71690 0.75467 Eigenvalues --- 0.76814 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.64753 0.53122 -0.25347 -0.18296 -0.14914 D26 D16 R6 A10 R2 1 0.13172 -0.12334 -0.12208 -0.11919 0.11504 RFO step: Lambda0=1.787673039D-06 Lambda=-1.62973251D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17173340 RMS(Int)= 0.02847953 Iteration 2 RMS(Cart)= 0.05841243 RMS(Int)= 0.00234078 Iteration 3 RMS(Cart)= 0.00169028 RMS(Int)= 0.00216548 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00216548 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00216548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61240 0.00558 0.00000 0.06656 0.06771 2.68011 R2 2.67103 -0.00021 0.00000 -0.00925 -0.00713 2.66389 R3 2.06401 0.00012 0.00000 -0.00337 -0.00337 2.06064 R4 2.06393 0.00020 0.00000 0.00001 0.00001 2.06393 R5 2.79222 0.00110 0.00000 0.00125 0.00041 2.79263 R6 2.62156 0.00072 0.00000 -0.00035 0.00054 2.62210 R7 2.06373 -0.00004 0.00000 -0.00091 -0.00091 2.06282 R8 3.67070 0.00130 0.00000 0.06651 0.06651 3.73721 R9 2.81386 0.00105 0.00000 -0.01756 -0.01854 2.79532 R10 2.05104 -0.00005 0.00000 0.00342 0.00342 2.05445 R11 2.70184 0.00013 0.00000 0.00097 0.00097 2.70280 R12 2.78178 -0.00027 0.00000 -0.01147 -0.01147 2.77031 R13 2.81000 0.00036 0.00000 0.00730 0.00518 2.81518 R14 2.53310 -0.00046 0.00000 -0.00122 -0.00122 2.53188 R15 2.53528 -0.00063 0.00000 0.00185 0.00185 2.53712 R16 2.04293 -0.00006 0.00000 0.00050 0.00050 2.04343 R17 2.04258 -0.00002 0.00000 -0.00019 -0.00019 2.04239 R18 2.03959 -0.00003 0.00000 -0.00028 -0.00028 2.03930 R19 2.03972 -0.00001 0.00000 -0.00021 -0.00021 2.03951 A1 2.09141 -0.00057 0.00000 -0.01535 -0.01771 2.07370 A2 2.10330 0.00042 0.00000 -0.00442 -0.00335 2.09996 A3 2.08105 0.00016 0.00000 0.01717 0.01830 2.09935 A4 2.09490 0.00053 0.00000 -0.01315 -0.01056 2.08434 A5 2.09329 -0.00083 0.00000 0.01515 0.00936 2.10265 A6 2.03301 0.00028 0.00000 0.00348 0.00639 2.03940 A7 2.12015 -0.00070 0.00000 -0.07120 -0.06972 2.05043 A8 1.70584 -0.00004 0.00000 -0.02258 -0.02317 1.68267 A9 2.09846 -0.00024 0.00000 -0.00585 -0.00969 2.08877 A10 1.67322 -0.00044 0.00000 -0.03070 -0.03382 1.63940 A11 2.03303 0.00084 0.00000 0.07869 0.08107 2.11410 A12 1.56374 0.00092 0.00000 0.05612 0.05563 1.61937 A13 2.05805 0.00078 0.00000 0.01551 0.01277 2.07082 A14 2.09544 -0.00010 0.00000 0.00322 0.00454 2.09999 A15 2.11794 -0.00063 0.00000 -0.01516 -0.01399 2.10395 A16 2.24328 0.00016 0.00000 0.00941 0.00941 2.25269 A17 2.07596 0.00145 0.00000 -0.00570 -0.00570 2.07026 A18 2.01218 0.00064 0.00000 -0.00772 -0.01767 1.99451 A19 2.10252 0.00062 0.00000 0.00783 0.01222 2.11474 A20 2.16848 -0.00125 0.00000 -0.00015 0.00424 2.17272 A21 2.00944 0.00019 0.00000 0.02014 0.01023 2.01967 A22 2.11567 0.00064 0.00000 -0.00080 0.00363 2.11930 A23 2.15795 -0.00084 0.00000 -0.01863 -0.01418 2.14378 A24 2.15699 -0.00014 0.00000 0.00072 0.00072 2.15771 A25 2.15378 0.00008 0.00000 0.00202 0.00202 2.15580 A26 1.97241 0.00006 0.00000 -0.00274 -0.00274 1.96967 A27 2.15924 -0.00013 0.00000 0.00272 0.00272 2.16196 A28 2.15309 0.00009 0.00000 0.00339 0.00339 2.15648 A29 1.97077 0.00004 0.00000 -0.00608 -0.00608 1.96468 D1 3.04644 0.00013 0.00000 0.02136 0.02240 3.06884 D2 -0.47898 0.00016 0.00000 0.03838 0.03951 -0.43948 D3 0.03640 0.00007 0.00000 0.04305 0.04321 0.07960 D4 2.79416 0.00010 0.00000 0.06006 0.06031 2.85447 D5 -0.02601 0.00006 0.00000 0.07366 0.07350 0.04749 D6 -3.00573 -0.00023 0.00000 0.05068 0.04997 -2.95576 D7 2.98572 0.00014 0.00000 0.05066 0.05107 3.03679 D8 0.00600 -0.00015 0.00000 0.02768 0.02754 0.03354 D9 0.48730 -0.00041 0.00000 -0.21915 -0.21894 0.26836 D10 -2.63798 -0.00028 0.00000 -0.26580 -0.26625 -2.90423 D11 -3.02495 -0.00032 0.00000 -0.20641 -0.20590 3.05233 D12 0.13296 -0.00019 0.00000 -0.25306 -0.25322 -0.12026 D13 -2.91575 -0.00024 0.00000 0.02412 0.02300 -2.89275 D14 0.06178 0.00011 0.00000 0.04925 0.04840 0.11017 D15 -1.13934 -0.00099 0.00000 -0.04653 -0.04600 -1.18534 D16 1.83819 -0.00064 0.00000 -0.02139 -0.02060 1.81759 D17 0.50247 0.00002 0.00000 0.00474 0.00355 0.50601 D18 -2.80319 0.00037 0.00000 0.02988 0.02895 -2.77425 D19 0.90932 0.00028 0.00000 -0.02526 -0.02782 0.88150 D20 3.05492 -0.00056 0.00000 -0.11043 -0.10974 2.94518 D21 -1.19341 0.00038 0.00000 -0.02633 -0.02445 -1.21785 D22 -0.46038 -0.00039 0.00000 -0.18792 -0.18673 -0.64711 D23 2.68041 -0.00043 0.00000 -0.23743 -0.23656 2.44385 D24 2.94448 0.00009 0.00000 -0.18400 -0.18323 2.76124 D25 -0.19792 0.00005 0.00000 -0.23351 -0.23307 -0.43098 D26 1.26273 0.00008 0.00000 -0.18157 -0.18204 1.08069 D27 -1.87966 0.00005 0.00000 -0.23108 -0.23188 -2.11154 D28 -1.87565 0.00033 0.00000 0.06143 0.06143 -1.81422 D29 -0.02826 0.00024 0.00000 0.27652 0.27618 0.24792 D30 3.09657 0.00012 0.00000 0.32464 0.32442 -2.86219 D31 3.11416 0.00028 0.00000 0.32814 0.32791 -2.84111 D32 -0.04418 0.00016 0.00000 0.37626 0.37615 0.33197 D33 -3.13304 0.00012 0.00000 0.05727 0.05775 -3.07529 D34 0.00828 0.00008 0.00000 0.05384 0.05432 0.06261 D35 0.00768 0.00008 0.00000 0.00311 0.00262 0.01030 D36 -3.13419 0.00004 0.00000 -0.00032 -0.00080 -3.13499 D37 3.11981 0.00001 0.00000 0.04526 0.04519 -3.11819 D38 -0.00619 -0.00005 0.00000 0.04327 0.04320 0.03701 D39 -0.00405 0.00014 0.00000 -0.00586 -0.00579 -0.00983 D40 -3.13004 0.00009 0.00000 -0.00784 -0.00777 -3.13782 Item Value Threshold Converged? Maximum Force 0.005585 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.780167 0.001800 NO RMS Displacement 0.220335 0.001200 NO Predicted change in Energy=-1.633420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634757 -0.319801 1.704011 2 6 0 -0.201799 0.879953 1.083867 3 6 0 0.598222 -1.546381 0.041681 4 6 0 -0.243389 -1.553225 1.144839 5 1 0 -1.370938 -0.289345 2.507862 6 1 0 -0.695332 -2.480062 1.489309 7 1 0 0.700070 -2.476841 -0.519970 8 1 0 -0.554635 1.839792 1.467384 9 16 0 -1.416334 0.455728 -0.836104 10 8 0 -2.767546 0.609007 -0.392954 11 8 0 -0.704366 -0.765345 -1.224943 12 6 0 1.554485 -0.433047 -0.143072 13 6 0 1.029926 0.899438 0.267566 14 6 0 2.799166 -0.654500 -0.586722 15 1 0 3.548265 0.119733 -0.680031 16 1 0 3.161686 -1.627611 -0.886288 17 6 0 1.605957 2.054169 -0.103006 18 1 0 2.492540 2.114697 -0.715276 19 1 0 1.238035 3.025464 0.190295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418252 0.000000 3 C 2.405842 2.759218 0.000000 4 C 1.409672 2.434297 1.387556 0.000000 5 H 1.090444 2.182179 3.397025 2.174073 0.000000 6 H 2.171748 3.420183 2.154221 1.087170 2.508612 7 H 3.373526 3.828019 1.091595 2.124799 4.271064 8 H 2.173995 1.092187 3.850699 3.422496 2.506426 9 S 2.768481 2.311136 2.972773 3.055458 3.426266 10 O 3.131890 2.972789 4.020323 3.662161 3.342497 11 O 2.963465 2.879268 1.977648 2.539512 3.821614 12 C 2.866587 2.512743 1.479218 2.479085 3.950469 13 C 2.514177 1.477794 2.493877 2.899395 3.492318 14 C 4.141414 3.761809 2.456522 3.614299 5.205724 15 H 4.834720 4.213342 3.464038 4.528308 5.876101 16 H 4.778388 4.634913 2.727466 3.965545 5.818582 17 C 3.731199 2.460779 3.741714 4.241519 4.601152 18 H 4.643245 3.467128 4.191053 4.939533 5.576245 19 H 4.121830 2.734010 4.618790 4.906135 4.813088 6 7 8 9 10 6 H 0.000000 7 H 2.446295 0.000000 8 H 4.322200 4.914996 0.000000 9 S 3.813954 3.630299 2.822094 0.000000 10 O 4.168852 4.643593 3.142080 1.430262 0.000000 11 O 3.210530 2.323499 3.749371 1.465985 2.614911 12 C 3.452045 2.247036 3.493960 3.177417 4.452895 13 C 3.986250 3.482567 2.198788 2.720138 3.865415 14 C 4.455794 2.780573 4.657127 4.366376 5.711592 15 H 5.428912 3.857464 4.940019 4.978403 6.341236 16 H 4.609417 2.629626 5.601223 5.030018 6.356227 17 C 5.328287 4.639455 2.679598 3.496668 4.615203 18 H 6.011201 4.932881 3.758305 4.248067 5.480831 19 H 5.977973 5.573979 2.500088 3.834412 4.714247 11 12 13 14 15 11 O 0.000000 12 C 2.526514 0.000000 13 C 2.829638 1.489731 0.000000 14 C 3.562913 1.339813 2.504943 0.000000 15 H 4.377803 2.137533 2.801412 1.081338 0.000000 16 H 3.975493 2.135989 3.501678 1.080789 1.801442 17 C 3.813920 2.488071 1.342587 2.999102 2.801349 18 H 4.332968 2.774593 2.140578 2.789086 2.257361 19 H 4.488435 3.488921 2.137585 4.072226 3.812860 16 17 18 19 16 H 0.000000 17 C 4.072999 0.000000 18 H 3.805505 1.079151 0.000000 19 H 5.148841 1.079262 1.795366 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 -0.541371 -0.652372 1.668680 2 6 0 -0.216271 0.658676 1.236357 3 6 0 0.754859 -1.508553 -0.168388 4 6 0 -0.063499 -1.750870 0.925635 5 1 0 -1.263014 -0.804009 2.471989 6 1 0 -0.434160 -2.752816 1.127264 7 1 0 0.920081 -2.331733 -0.865996 8 1 0 -0.637196 1.517425 1.763845 9 16 0 -1.427768 0.433229 -0.718841 10 8 0 -2.778662 0.407331 -0.249729 11 8 0 -0.628265 -0.652893 -1.293511 12 6 0 1.616247 -0.306154 -0.186619 13 6 0 0.995083 0.901633 0.425512 14 6 0 2.866366 -0.355988 -0.666015 15 1 0 3.549842 0.481678 -0.644418 16 1 0 3.299510 -1.239751 -1.112617 17 6 0 1.470860 2.142110 0.232142 18 1 0 2.338643 2.366544 -0.368815 19 1 0 1.032362 3.024596 0.672307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5880546 0.9438383 0.8462609 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.5320594809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995413 -0.090055 0.002783 -0.032174 Ang= -10.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.857714002234E-02 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0002 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 0.008617756 0.025030630 -0.014074927 2 6 -0.006354817 -0.023892254 0.012394956 3 6 -0.006897833 -0.007173461 0.001597740 4 6 -0.000046725 0.001106934 0.003576214 5 1 0.001115446 0.000488680 -0.000518132 6 1 -0.000522109 0.000707930 0.000208649 7 1 0.005812271 0.002120409 -0.003594111 8 1 -0.000350795 -0.001947776 -0.001442130 9 16 -0.001899227 0.002277761 0.001046330 10 8 0.000398375 -0.000355510 -0.000766312 11 8 0.001390053 -0.001243455 0.000568903 12 6 -0.000042923 0.001384028 -0.000356277 13 6 0.000039696 0.002000729 0.000423745 14 6 -0.000962219 0.000670105 -0.000524482 15 1 -0.000405249 0.000222208 0.000067195 16 1 -0.000288390 -0.000188116 0.000169061 17 6 0.000653045 -0.000505553 0.001003988 18 1 -0.000030843 -0.000536711 0.000011823 19 1 -0.000225513 -0.000166580 0.000207768 ------------------------------------------------------------------- Cartesian Forces: Max 0.025030630 RMS 0.005718605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027356386 RMS 0.003330996 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.47425 -0.00067 0.00983 0.01018 0.01377 Eigenvalues --- 0.01728 0.01934 0.01994 0.02170 0.02390 Eigenvalues --- 0.02861 0.03205 0.04139 0.04700 0.04885 Eigenvalues --- 0.05914 0.06641 0.07640 0.08434 0.08570 Eigenvalues --- 0.09206 0.09503 0.10144 0.10774 0.10935 Eigenvalues --- 0.11054 0.12849 0.13103 0.13554 0.14703 Eigenvalues --- 0.17034 0.21141 0.23748 0.24343 0.25917 Eigenvalues --- 0.26603 0.26645 0.26738 0.27441 0.27614 Eigenvalues --- 0.27983 0.29170 0.31991 0.34096 0.38136 Eigenvalues --- 0.39683 0.42798 0.48988 0.71787 0.75479 Eigenvalues --- 0.76860 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.64980 0.52275 -0.25364 -0.17507 -0.15488 D26 A10 D16 R6 R2 1 0.13328 -0.12587 -0.12442 -0.12176 0.11338 RFO step: Lambda0=7.350871384D-05 Lambda=-4.82001210D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.845 Iteration 1 RMS(Cart)= 0.12679683 RMS(Int)= 0.02282951 Iteration 2 RMS(Cart)= 0.04794328 RMS(Int)= 0.00242120 Iteration 3 RMS(Cart)= 0.00129831 RMS(Int)= 0.00231824 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00231824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68011 -0.02736 0.00000 -0.13131 -0.13000 2.55011 R2 2.66389 0.00097 0.00000 0.02359 0.02579 2.68969 R3 2.06064 -0.00112 0.00000 0.00570 0.00570 2.06634 R4 2.06393 -0.00210 0.00000 -0.00840 -0.00840 2.05554 R5 2.79263 -0.00205 0.00000 -0.02680 -0.02758 2.76504 R6 2.62210 0.00069 0.00000 -0.00782 -0.00700 2.61510 R7 2.06282 0.00058 0.00000 0.00434 0.00434 2.06716 R8 3.73721 -0.00020 0.00000 -0.16263 -0.16263 3.57458 R9 2.79532 0.00024 0.00000 0.02806 0.02699 2.82231 R10 2.05445 -0.00032 0.00000 -0.00715 -0.00715 2.04730 R11 2.70280 -0.00065 0.00000 -0.01680 -0.01680 2.68601 R12 2.77031 0.00240 0.00000 0.02790 0.02790 2.79821 R13 2.81518 -0.00252 0.00000 -0.00611 -0.00833 2.80685 R14 2.53188 -0.00156 0.00000 -0.00452 -0.00452 2.52736 R15 2.53712 -0.00121 0.00000 0.00130 0.00130 2.53842 R16 2.04343 -0.00013 0.00000 -0.00049 -0.00049 2.04294 R17 2.04239 0.00003 0.00000 -0.00022 -0.00022 2.04218 R18 2.03930 -0.00006 0.00000 -0.00037 -0.00037 2.03893 R19 2.03951 -0.00002 0.00000 -0.00072 -0.00072 2.03879 A1 2.07370 0.00456 0.00000 0.03861 0.03823 2.11193 A2 2.09996 -0.00266 0.00000 0.00172 0.00161 2.10156 A3 2.09935 -0.00182 0.00000 -0.03773 -0.03745 2.06190 A4 2.08434 -0.00198 0.00000 0.01836 0.01074 2.09508 A5 2.10265 0.00327 0.00000 0.05375 0.04261 2.14526 A6 2.03940 -0.00126 0.00000 0.00483 -0.00280 2.03660 A7 2.05043 0.00741 0.00000 0.10976 0.11206 2.16249 A8 1.68267 -0.00097 0.00000 0.02943 0.03047 1.71314 A9 2.08877 -0.00343 0.00000 -0.01981 -0.02418 2.06459 A10 1.63940 0.00026 0.00000 -0.07802 -0.07921 1.56020 A11 2.11410 -0.00392 0.00000 -0.08292 -0.08139 2.03271 A12 1.61937 0.00035 0.00000 0.01867 0.01947 1.63884 A13 2.07082 -0.00262 0.00000 -0.03003 -0.03074 2.04008 A14 2.09999 0.00055 0.00000 0.01657 0.01678 2.11677 A15 2.10395 0.00198 0.00000 0.01347 0.01407 2.11803 A16 2.25269 -0.00098 0.00000 0.01260 0.01260 2.26529 A17 2.07026 0.00248 0.00000 0.00571 0.00571 2.07597 A18 1.99451 -0.00017 0.00000 -0.00902 -0.01542 1.97909 A19 2.11474 0.00060 0.00000 0.01548 0.01858 2.13332 A20 2.17272 -0.00044 0.00000 -0.00629 -0.00304 2.16968 A21 2.01967 -0.00155 0.00000 -0.02697 -0.03427 1.98540 A22 2.11930 0.00136 0.00000 0.01747 0.01914 2.13844 A23 2.14378 0.00019 0.00000 0.00704 0.00910 2.15288 A24 2.15771 -0.00035 0.00000 -0.00536 -0.00537 2.15234 A25 2.15580 -0.00020 0.00000 -0.00296 -0.00297 2.15284 A26 1.96967 0.00055 0.00000 0.00829 0.00828 1.97795 A27 2.16196 -0.00049 0.00000 -0.00667 -0.00671 2.15524 A28 2.15648 -0.00011 0.00000 -0.00389 -0.00394 2.15254 A29 1.96468 0.00060 0.00000 0.01036 0.01032 1.97500 D1 3.06884 -0.00039 0.00000 -0.12640 -0.12665 2.94219 D2 -0.43948 -0.00058 0.00000 0.11362 0.11624 -0.32324 D3 0.07960 -0.00085 0.00000 -0.14249 -0.14266 -0.06306 D4 2.85447 -0.00103 0.00000 0.09754 0.10023 2.95470 D5 0.04749 -0.00102 0.00000 0.01448 0.01684 0.06433 D6 -2.95576 -0.00047 0.00000 0.01337 0.01487 -2.94089 D7 3.03679 -0.00064 0.00000 0.03410 0.03581 3.07260 D8 0.03354 -0.00009 0.00000 0.03299 0.03384 0.06738 D9 0.26836 0.00100 0.00000 -0.24915 -0.24997 0.01840 D10 -2.90423 0.00123 0.00000 -0.33602 -0.33722 3.04174 D11 3.05233 0.00064 0.00000 -0.01268 -0.01231 3.04002 D12 -0.12026 0.00087 0.00000 -0.09955 -0.09956 -0.21982 D13 -2.89275 -0.00027 0.00000 -0.00762 -0.00748 -2.90024 D14 0.11017 -0.00094 0.00000 -0.00627 -0.00530 0.10488 D15 -1.18534 0.00087 0.00000 -0.06054 -0.06060 -1.24594 D16 1.81759 0.00020 0.00000 -0.05919 -0.05841 1.75918 D17 0.50601 0.00008 0.00000 -0.02509 -0.02537 0.48064 D18 -2.77425 -0.00059 0.00000 -0.02374 -0.02319 -2.79743 D19 0.88150 -0.00417 0.00000 -0.05191 -0.05340 0.82810 D20 2.94518 0.00326 0.00000 0.05081 0.05049 2.99567 D21 -1.21785 -0.00063 0.00000 -0.03837 -0.03657 -1.25442 D22 -0.64711 0.00161 0.00000 -0.11178 -0.11222 -0.75933 D23 2.44385 0.00154 0.00000 -0.10851 -0.10986 2.33399 D24 2.76124 0.00027 0.00000 -0.15922 -0.15743 2.60381 D25 -0.43098 0.00020 0.00000 -0.15595 -0.15506 -0.58605 D26 1.08069 0.00021 0.00000 -0.06950 -0.06974 1.01095 D27 -2.11154 0.00014 0.00000 -0.06623 -0.06737 -2.17891 D28 -1.81422 -0.00118 0.00000 0.02330 0.02330 -1.79091 D29 0.24792 0.00005 0.00000 0.24042 0.23813 0.48605 D30 -2.86219 -0.00021 0.00000 0.32844 0.32602 -2.53618 D31 -2.84111 0.00008 0.00000 0.23631 0.23500 -2.60611 D32 0.33197 -0.00018 0.00000 0.32433 0.32288 0.65485 D33 -3.07529 -0.00005 0.00000 -0.00989 -0.00926 -3.08455 D34 0.06261 -0.00006 0.00000 -0.01891 -0.01828 0.04433 D35 0.01030 -0.00012 0.00000 -0.00627 -0.00689 0.00341 D36 -3.13499 -0.00012 0.00000 -0.01529 -0.01592 3.13228 D37 -3.11819 -0.00012 0.00000 0.06093 0.06227 -3.05592 D38 0.03701 -0.00007 0.00000 0.08000 0.08133 0.11835 D39 -0.00983 0.00011 0.00000 -0.03280 -0.03413 -0.04396 D40 -3.13782 0.00015 0.00000 -0.01373 -0.01506 3.13031 Item Value Threshold Converged? Maximum Force 0.027356 0.000450 NO RMS Force 0.003331 0.000300 NO Maximum Displacement 0.586020 0.001800 NO RMS Displacement 0.167310 0.001200 NO Predicted change in Energy=-3.302898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555195 -0.330711 1.727355 2 6 0 -0.067670 0.829389 1.239982 3 6 0 0.551318 -1.530290 -0.021664 4 6 0 -0.288870 -1.568575 1.077273 5 1 0 -1.267650 -0.326680 2.556840 6 1 0 -0.820256 -2.472629 1.349371 7 1 0 0.664185 -2.354137 -0.732397 8 1 0 -0.426634 1.778374 1.632102 9 16 0 -1.359305 0.531238 -0.784201 10 8 0 -2.713925 0.674729 -0.378347 11 8 0 -0.626403 -0.675628 -1.230229 12 6 0 1.574881 -0.445018 -0.092687 13 6 0 1.048426 0.888486 0.295639 14 6 0 2.848989 -0.686505 -0.419838 15 1 0 3.615073 0.076247 -0.427028 16 1 0 3.217142 -1.665371 -0.692132 17 6 0 1.455214 2.036578 -0.270743 18 1 0 2.224630 2.088183 -1.025385 19 1 0 1.065305 3.004142 0.004537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349461 0.000000 3 C 2.392160 2.746449 0.000000 4 C 1.423320 2.413635 1.383851 0.000000 5 H 1.093460 2.123808 3.377278 2.165510 0.000000 6 H 2.191105 3.388462 2.156143 1.083385 2.502647 7 H 3.410502 3.815852 1.093894 2.190965 4.319914 8 H 2.115145 1.087743 3.826041 3.395420 2.448203 9 S 2.774430 2.419614 2.912361 3.003354 3.450650 10 O 3.178837 3.105732 3.956153 3.610005 3.421967 11 O 2.978479 2.946048 1.891588 2.497169 3.856794 12 C 2.804076 2.469432 1.493500 2.470780 3.887670 13 C 2.471406 1.463197 2.489633 2.904558 3.457436 14 C 4.040482 3.682368 2.479881 3.586857 5.092819 15 H 4.711488 4.112024 3.483085 4.495456 5.736445 16 H 4.676084 4.554874 2.752161 3.928394 5.697479 17 C 3.692993 2.461457 3.688037 4.225648 4.581943 18 H 4.599570 3.459925 4.111055 4.910267 5.555170 19 H 4.088443 2.745816 4.563545 4.888178 4.801177 6 7 8 9 10 6 H 0.000000 7 H 2.559563 0.000000 8 H 4.278539 4.884505 0.000000 9 S 3.723697 3.524569 2.874673 0.000000 10 O 4.059169 4.550935 3.239079 1.421373 0.000000 11 O 3.149782 2.175051 3.775575 1.480747 2.628101 12 C 3.453609 2.209827 3.453177 3.168709 4.441767 13 C 3.987407 3.423318 2.180329 2.662864 3.828215 14 C 4.447886 2.766236 4.584299 4.396066 5.727189 15 H 5.415210 3.835070 4.844858 5.007896 6.357418 16 H 4.595648 2.644544 5.526169 5.077148 6.383736 17 C 5.304289 4.485224 2.688651 3.232832 4.387246 18 H 5.975934 4.717524 3.766619 3.914950 5.177434 19 H 5.946338 5.423571 2.525343 3.551914 4.455933 11 12 13 14 15 11 O 0.000000 12 C 2.488541 0.000000 13 C 2.753139 1.485323 0.000000 14 C 3.568641 1.337421 2.496905 0.000000 15 H 4.381845 2.132108 2.787411 1.081077 0.000000 16 H 4.005244 2.132045 3.493022 1.080675 1.806063 17 C 3.551028 2.490852 1.343273 3.062682 2.921012 18 H 3.976052 2.776545 2.137249 2.907818 2.517786 19 H 4.234055 3.487954 2.135656 4.120982 3.906422 16 17 18 19 16 H 0.000000 17 C 4.121454 0.000000 18 H 3.896832 1.078956 0.000000 19 H 5.188458 1.078883 1.801042 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 -0.435077 -0.839855 1.608629 2 6 0 -0.127223 0.458304 1.406014 3 6 0 0.771168 -1.434500 -0.369703 4 6 0 -0.021230 -1.843756 0.688436 5 1 0 -1.115208 -1.128108 2.414846 6 1 0 -0.414429 -2.851884 0.741303 7 1 0 0.974227 -2.047477 -1.252670 8 1 0 -0.601032 1.230634 2.007841 9 16 0 -1.427744 0.456685 -0.634372 10 8 0 -2.775963 0.309958 -0.208837 11 8 0 -0.549919 -0.498692 -1.348017 12 6 0 1.632922 -0.228937 -0.183855 13 6 0 0.940258 0.890806 0.503588 14 6 0 2.917364 -0.206087 -0.555851 15 1 0 3.570585 0.637927 -0.383594 16 1 0 3.408102 -1.033568 -1.048099 17 6 0 1.167383 2.184268 0.221187 18 1 0 1.898571 2.516826 -0.499171 19 1 0 0.656754 2.997110 0.713664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6059107 0.9690038 0.8652037 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 349.2339648535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998607 -0.046623 -0.001833 -0.024649 Ang= -6.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.125123724082E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0004 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 -0.012958194 -0.030582163 0.014664039 2 6 -0.000446017 0.028844198 -0.009006216 3 6 0.004913337 -0.003665189 -0.003826226 4 6 0.004495911 -0.001544392 0.001366794 5 1 -0.000798932 -0.000852798 0.000894672 6 1 -0.000621011 0.001093990 0.000956370 7 1 0.001823024 -0.002968772 0.004862212 8 1 0.002010008 0.003667338 0.003398588 9 16 0.005177629 -0.007695808 -0.007664447 10 8 -0.002081905 -0.000123978 0.000802222 11 8 -0.012229865 0.012533922 -0.000789249 12 6 0.002737637 -0.001444175 -0.000851966 13 6 0.005801924 0.004416306 -0.008333835 14 6 -0.001752336 -0.000034279 -0.000262433 15 1 -0.000172305 0.000083260 0.000002037 16 1 0.000129438 0.000096035 -0.000178356 17 6 0.003545915 -0.001658414 0.003915768 18 1 0.000463641 -0.000263549 0.000401218 19 1 -0.000037899 0.000098469 -0.000351192 ------------------------------------------------------------------- Cartesian Forces: Max 0.030582163 RMS 0.007257346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034631292 RMS 0.004969093 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.47273 -0.00470 0.01011 0.01136 0.01708 Eigenvalues --- 0.01756 0.01934 0.02003 0.02341 0.02421 Eigenvalues --- 0.02987 0.03267 0.04176 0.04696 0.04884 Eigenvalues --- 0.05993 0.06606 0.06690 0.08428 0.08564 Eigenvalues --- 0.09304 0.09511 0.10139 0.10770 0.10935 Eigenvalues --- 0.11052 0.12755 0.13070 0.13304 0.14685 Eigenvalues --- 0.17087 0.20965 0.23728 0.24278 0.25931 Eigenvalues --- 0.26566 0.26639 0.26729 0.27438 0.27617 Eigenvalues --- 0.27896 0.29149 0.31935 0.34016 0.37934 Eigenvalues --- 0.39747 0.43234 0.50309 0.71787 0.75471 Eigenvalues --- 0.76872 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.64522 0.52259 -0.25249 -0.18147 -0.15737 D26 D16 A10 R6 D2 1 0.13114 -0.12591 -0.12589 -0.12185 0.11729 RFO step: Lambda0=2.782109816D-04 Lambda=-8.66072143D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13869363 RMS(Int)= 0.02167004 Iteration 2 RMS(Cart)= 0.04320457 RMS(Int)= 0.00189226 Iteration 3 RMS(Cart)= 0.00118334 RMS(Int)= 0.00178778 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00178778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55011 0.03463 0.00000 0.05011 0.05094 2.60105 R2 2.68969 0.00115 0.00000 -0.01662 -0.01479 2.67490 R3 2.06634 0.00120 0.00000 -0.00203 -0.00203 2.06431 R4 2.05554 0.00376 0.00000 0.00496 0.00496 2.06050 R5 2.76504 0.01139 0.00000 0.02222 0.02122 2.78626 R6 2.61510 0.00377 0.00000 0.00635 0.00731 2.62241 R7 2.06716 -0.00074 0.00000 -0.00328 -0.00328 2.06388 R8 3.57458 0.01271 0.00000 0.07091 0.07091 3.64549 R9 2.82231 0.00338 0.00000 -0.00531 -0.00587 2.81644 R10 2.04730 -0.00037 0.00000 0.00239 0.00239 2.04969 R11 2.68601 0.00220 0.00000 0.01059 0.01059 2.69659 R12 2.79821 -0.00997 0.00000 -0.01235 -0.01235 2.78586 R13 2.80685 0.00458 0.00000 0.00659 0.00473 2.81158 R14 2.52736 -0.00163 0.00000 0.00231 0.00231 2.52967 R15 2.53842 -0.00203 0.00000 -0.00299 -0.00299 2.53543 R16 2.04294 -0.00006 0.00000 0.00010 0.00010 2.04304 R17 2.04218 0.00000 0.00000 0.00020 0.00020 2.04238 R18 2.03893 0.00004 0.00000 0.00051 0.00051 2.03944 R19 2.03879 0.00001 0.00000 0.00052 0.00052 2.03931 A1 2.11193 -0.00234 0.00000 -0.01095 -0.01257 2.09936 A2 2.10156 0.00220 0.00000 -0.00202 -0.00136 2.10020 A3 2.06190 0.00043 0.00000 0.01237 0.01331 2.07521 A4 2.09508 0.00414 0.00000 0.00216 0.00014 2.09522 A5 2.14526 -0.00674 0.00000 -0.01854 -0.02618 2.11908 A6 2.03660 0.00223 0.00000 -0.00043 -0.00220 2.03441 A7 2.16249 -0.00181 0.00000 -0.03117 -0.02966 2.13283 A8 1.71314 0.00144 0.00000 -0.01216 -0.01171 1.70143 A9 2.06459 -0.00087 0.00000 0.01742 0.01383 2.07842 A10 1.56020 -0.00115 0.00000 0.06541 0.06547 1.62567 A11 2.03271 0.00177 0.00000 0.00793 0.00961 2.04232 A12 1.63884 0.00391 0.00000 -0.02981 -0.02917 1.60968 A13 2.04008 0.00432 0.00000 0.01647 0.01504 2.05512 A14 2.11677 -0.00335 0.00000 -0.01335 -0.01272 2.10405 A15 2.11803 -0.00082 0.00000 -0.00432 -0.00349 2.11453 A16 2.26529 -0.00083 0.00000 -0.01349 -0.01349 2.25180 A17 2.07597 0.01178 0.00000 0.00220 0.00220 2.07818 A18 1.97909 0.00613 0.00000 0.03210 0.02518 2.00427 A19 2.13332 -0.00314 0.00000 -0.02091 -0.01755 2.11577 A20 2.16968 -0.00304 0.00000 -0.01036 -0.00697 2.16270 A21 1.98540 -0.00017 0.00000 0.02962 0.02127 2.00668 A22 2.13844 0.00254 0.00000 -0.01387 -0.01101 2.12742 A23 2.15288 -0.00218 0.00000 -0.00762 -0.00470 2.14818 A24 2.15234 -0.00036 0.00000 0.00171 0.00171 2.15405 A25 2.15284 0.00036 0.00000 0.00131 0.00130 2.15414 A26 1.97795 0.00000 0.00000 -0.00296 -0.00297 1.97498 A27 2.15524 -0.00062 0.00000 0.00150 0.00148 2.15672 A28 2.15254 0.00057 0.00000 0.00147 0.00146 2.15400 A29 1.97500 0.00005 0.00000 -0.00268 -0.00270 1.97230 D1 2.94219 0.00435 0.00000 0.07206 0.07237 3.01456 D2 -0.32324 0.00083 0.00000 -0.09409 -0.09249 -0.41573 D3 -0.06306 0.00178 0.00000 0.07637 0.07663 0.01357 D4 2.95470 -0.00174 0.00000 -0.08977 -0.08823 2.86647 D5 0.06433 -0.00211 0.00000 -0.03900 -0.03783 0.02651 D6 -2.94089 -0.00318 0.00000 -0.02900 -0.02838 -2.96927 D7 3.07260 0.00055 0.00000 -0.04426 -0.04311 3.02949 D8 0.06738 -0.00053 0.00000 -0.03426 -0.03367 0.03372 D9 0.01840 0.00208 0.00000 0.23656 0.23546 0.25386 D10 3.04174 0.00362 0.00000 0.31027 0.30931 -2.93213 D11 3.04002 -0.00117 0.00000 0.07583 0.07629 3.11631 D12 -0.21982 0.00036 0.00000 0.14954 0.15015 -0.06967 D13 -2.90024 -0.00328 0.00000 -0.00668 -0.00667 -2.90690 D14 0.10488 -0.00241 0.00000 -0.01744 -0.01693 0.08795 D15 -1.24594 -0.00407 0.00000 0.05862 0.05849 -1.18745 D16 1.75918 -0.00320 0.00000 0.04786 0.04822 1.80740 D17 0.48064 0.00108 0.00000 0.02118 0.02092 0.50156 D18 -2.79743 0.00195 0.00000 0.01042 0.01066 -2.78678 D19 0.82810 0.00053 0.00000 0.04037 0.03875 0.86685 D20 2.99567 -0.00137 0.00000 0.01860 0.01898 3.01465 D21 -1.25442 0.00041 0.00000 0.03052 0.03177 -1.22266 D22 -0.75933 -0.00133 0.00000 0.12655 0.12693 -0.63241 D23 2.33399 -0.00251 0.00000 0.14465 0.14458 2.47857 D24 2.60381 0.00317 0.00000 0.15789 0.15855 2.76236 D25 -0.58605 0.00199 0.00000 0.17599 0.17620 -0.40985 D26 1.01095 0.00237 0.00000 0.09890 0.09909 1.11004 D27 -2.17891 0.00118 0.00000 0.11700 0.11674 -2.06217 D28 -1.79091 0.00048 0.00000 -0.03247 -0.03247 -1.82339 D29 0.48605 -0.00153 0.00000 -0.23924 -0.23997 0.24608 D30 -2.53618 -0.00345 0.00000 -0.31319 -0.31436 -2.85053 D31 -2.60611 -0.00032 0.00000 -0.25747 -0.25786 -2.86397 D32 0.65485 -0.00224 0.00000 -0.33143 -0.33224 0.32261 D33 -3.08455 0.00049 0.00000 -0.01397 -0.01343 -3.09797 D34 0.04433 0.00067 0.00000 -0.00815 -0.00761 0.03672 D35 0.00341 -0.00057 0.00000 0.00727 0.00673 0.01014 D36 3.13228 -0.00039 0.00000 0.01309 0.01255 -3.13836 D37 -3.05592 -0.00142 0.00000 -0.05651 -0.05570 -3.11162 D38 0.11835 -0.00115 0.00000 -0.06801 -0.06720 0.05115 D39 -0.04396 0.00044 0.00000 0.02672 0.02590 -0.01806 D40 3.13031 0.00071 0.00000 0.01522 0.01440 -3.13847 Item Value Threshold Converged? Maximum Force 0.034631 0.000450 NO RMS Force 0.004969 0.000300 NO Maximum Displacement 0.597624 0.001800 NO RMS Displacement 0.175607 0.001200 NO Predicted change in Energy=-6.357609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626737 -0.296456 1.701327 2 6 0 -0.184642 0.868612 1.116782 3 6 0 0.580754 -1.556742 0.054432 4 6 0 -0.257673 -1.551300 1.160226 5 1 0 -1.368026 -0.264665 2.503065 6 1 0 -0.726152 -2.463465 1.513703 7 1 0 0.740323 -2.451894 -0.550587 8 1 0 -0.564519 1.830753 1.461577 9 16 0 -1.390820 0.433812 -0.845025 10 8 0 -2.752447 0.588102 -0.446998 11 8 0 -0.663682 -0.796095 -1.208211 12 6 0 1.543815 -0.434356 -0.130079 13 6 0 1.037654 0.899292 0.292780 14 6 0 2.775902 -0.648562 -0.607626 15 1 0 3.515418 0.132188 -0.718934 16 1 0 3.134460 -1.620607 -0.915285 17 6 0 1.609336 2.052928 -0.084627 18 1 0 2.487831 2.107349 -0.709135 19 1 0 1.248463 3.022928 0.221066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376418 0.000000 3 C 2.399713 2.756223 0.000000 4 C 1.415497 2.421403 1.387722 0.000000 5 H 1.092384 2.146274 3.385707 2.165994 0.000000 6 H 2.177386 3.399046 2.158616 1.084649 2.495107 7 H 3.403804 3.829026 1.092156 2.175764 4.307423 8 H 2.141582 1.090370 3.842764 3.409289 2.474085 9 S 2.756995 2.343631 2.942522 3.040678 3.420248 10 O 3.149030 3.019556 3.995250 3.658430 3.368487 11 O 2.952358 2.899366 1.929112 2.518864 3.814720 12 C 2.843301 2.497990 1.490396 2.481493 3.929511 13 C 2.486769 1.474425 2.509516 2.904434 3.468062 14 C 4.127129 3.747028 2.466127 3.625302 5.195759 15 H 4.816518 4.195548 3.473159 4.538897 5.864025 16 H 4.769344 4.619735 2.732369 3.977325 5.813439 17 C 3.702602 2.462589 3.755933 4.245685 4.575157 18 H 4.614016 3.465625 4.200659 4.941459 5.550883 19 H 4.089726 2.738097 4.631089 4.906529 4.781401 6 7 8 9 10 6 H 0.000000 7 H 2.532188 0.000000 8 H 4.297575 4.908409 0.000000 9 S 3.794679 3.599411 2.820395 0.000000 10 O 4.154790 4.631603 3.158143 1.426976 0.000000 11 O 3.192623 2.268340 3.746723 1.474213 2.618853 12 C 3.460065 2.211987 3.479822 3.142761 4.427610 13 C 3.988709 3.468446 2.191043 2.721904 3.874142 14 C 4.478648 2.720081 4.646183 4.311550 5.667255 15 H 5.450963 3.795652 4.928046 4.917118 6.290305 16 H 4.638396 2.560456 5.589616 4.970285 6.305027 17 C 5.329818 4.611477 2.676892 3.492947 4.615428 18 H 6.013570 4.885244 3.755707 4.226479 5.462357 19 H 5.972480 5.552236 2.499410 3.847842 4.730958 11 12 13 14 15 11 O 0.000000 12 C 2.483196 0.000000 13 C 2.832287 1.487825 0.000000 14 C 3.494739 1.338646 2.495613 0.000000 15 H 4.308825 2.134231 2.784120 1.081131 0.000000 16 H 3.897628 2.133985 3.493695 1.080783 1.804432 17 C 3.813919 2.488562 1.341690 2.988720 2.779341 18 H 4.314057 2.772496 2.136878 2.772784 2.226497 19 H 4.503783 3.487599 2.135279 4.061975 3.791974 16 17 18 19 16 H 0.000000 17 C 4.063355 0.000000 18 H 3.789232 1.079225 0.000000 19 H 5.139134 1.079156 1.799887 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 -0.540960 -0.586534 1.683097 2 6 0 -0.189870 0.674439 1.257412 3 6 0 0.710931 -1.526686 -0.135558 4 6 0 -0.101586 -1.728368 0.971200 5 1 0 -1.264981 -0.714382 2.491026 6 1 0 -0.500799 -2.709916 1.202837 7 1 0 0.916108 -2.318705 -0.859032 8 1 0 -0.624957 1.552769 1.735056 9 16 0 -1.407318 0.427342 -0.729890 10 8 0 -2.767123 0.432654 -0.297267 11 8 0 -0.608494 -0.689360 -1.266697 12 6 0 1.593309 -0.326296 -0.177423 13 6 0 1.009365 0.900026 0.429841 14 6 0 2.826112 -0.388955 -0.695345 15 1 0 3.509708 0.448522 -0.708472 16 1 0 3.241401 -1.283559 -1.137284 17 6 0 1.495021 2.130564 0.206135 18 1 0 2.354091 2.329061 -0.416218 19 1 0 1.077515 3.023254 0.645877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5786165 0.9515857 0.8571359 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 348.1550993734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997915 0.056794 0.002217 0.030577 Ang= 7.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715699281074E-02 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.0002 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 -0.003035960 -0.007462253 0.004269248 2 6 0.000315825 0.006669085 -0.003700447 3 6 0.000963215 -0.000581692 -0.000815754 4 6 0.002633055 -0.000515778 -0.000253365 5 1 -0.000180095 -0.000225214 0.000425349 6 1 -0.000365144 0.000354685 0.000265851 7 1 0.000717194 -0.000732786 0.001909366 8 1 0.000472567 0.000958148 0.000815542 9 16 0.001744000 -0.002652867 -0.002651054 10 8 -0.000625143 -0.000042278 0.000184369 11 8 -0.003960560 0.004222205 -0.000095787 12 6 -0.000465330 -0.000125370 0.000364303 13 6 0.000695624 0.000662072 -0.001900812 14 6 -0.000135970 -0.000521063 -0.000239336 15 1 0.000103455 -0.000082960 0.000058790 16 1 0.000058581 0.000043502 -0.000092586 17 6 0.001046404 -0.000061279 0.001547669 18 1 0.000021976 0.000066238 0.000042463 19 1 -0.000003694 0.000027606 -0.000133809 ------------------------------------------------------------------- Cartesian Forces: Max 0.007462253 RMS 0.001953623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008452152 RMS 0.001356399 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.46633 0.00261 0.00864 0.01139 0.01494 Eigenvalues --- 0.01738 0.01942 0.01988 0.02158 0.02398 Eigenvalues --- 0.03006 0.03418 0.04174 0.04700 0.04876 Eigenvalues --- 0.05989 0.06512 0.07392 0.08431 0.08566 Eigenvalues --- 0.09451 0.09569 0.10136 0.10815 0.10955 Eigenvalues --- 0.11054 0.12854 0.13140 0.13620 0.14723 Eigenvalues --- 0.17330 0.21102 0.23747 0.24398 0.25971 Eigenvalues --- 0.26607 0.26645 0.26738 0.27441 0.27616 Eigenvalues --- 0.27984 0.29221 0.32271 0.34234 0.38241 Eigenvalues --- 0.39942 0.43723 0.52284 0.72253 0.75500 Eigenvalues --- 0.76920 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.63955 0.51378 -0.24656 -0.19167 -0.15854 D26 A10 D27 D16 R6 1 0.13934 -0.12918 0.12483 -0.12395 -0.12183 RFO step: Lambda0=4.784234351D-05 Lambda=-1.04953207D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06562067 RMS(Int)= 0.00119103 Iteration 2 RMS(Cart)= 0.00212620 RMS(Int)= 0.00024332 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00024331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60105 0.00845 0.00000 0.01728 0.01737 2.61842 R2 2.67490 0.00006 0.00000 -0.00439 -0.00414 2.67076 R3 2.06431 0.00043 0.00000 -0.00028 -0.00028 2.06403 R4 2.06050 0.00094 0.00000 0.00186 0.00186 2.06236 R5 2.78626 0.00185 0.00000 0.00247 0.00231 2.78857 R6 2.62241 -0.00019 0.00000 -0.00175 -0.00160 2.62081 R7 2.06388 -0.00035 0.00000 -0.00097 -0.00097 2.06291 R8 3.64549 0.00411 0.00000 0.01930 0.01930 3.66479 R9 2.81644 0.00011 0.00000 -0.00296 -0.00301 2.81343 R10 2.04969 -0.00005 0.00000 0.00132 0.00132 2.05101 R11 2.69659 0.00064 0.00000 0.00365 0.00365 2.70024 R12 2.78586 -0.00341 0.00000 -0.00670 -0.00670 2.77916 R13 2.81158 0.00114 0.00000 -0.00018 -0.00042 2.81116 R14 2.52967 0.00021 0.00000 0.00202 0.00202 2.53169 R15 2.53543 0.00007 0.00000 0.00023 0.00023 2.53566 R16 2.04304 0.00000 0.00000 -0.00012 -0.00012 2.04292 R17 2.04238 0.00001 0.00000 0.00008 0.00008 2.04247 R18 2.03944 0.00000 0.00000 -0.00024 -0.00024 2.03920 R19 2.03931 -0.00001 0.00000 0.00016 0.00016 2.03947 A1 2.09936 -0.00083 0.00000 -0.00618 -0.00647 2.09289 A2 2.10020 0.00070 0.00000 0.00202 0.00214 2.10234 A3 2.07521 0.00021 0.00000 0.00481 0.00496 2.08017 A4 2.09522 0.00089 0.00000 -0.00344 -0.00365 2.09156 A5 2.11908 -0.00163 0.00000 -0.01124 -0.01229 2.10679 A6 2.03441 0.00048 0.00000 0.00050 0.00026 2.03466 A7 2.13283 -0.00076 0.00000 -0.01607 -0.01601 2.11682 A8 1.70143 0.00110 0.00000 0.00280 0.00285 1.70428 A9 2.07842 -0.00031 0.00000 0.00288 0.00239 2.08081 A10 1.62567 -0.00040 0.00000 0.03254 0.03261 1.65827 A11 2.04232 0.00067 0.00000 0.00690 0.00699 2.04932 A12 1.60968 0.00086 0.00000 -0.01109 -0.01102 1.59865 A13 2.05512 0.00123 0.00000 0.00363 0.00342 2.05854 A14 2.10405 -0.00108 0.00000 -0.00822 -0.00815 2.09590 A15 2.11453 -0.00011 0.00000 0.00321 0.00331 2.11785 A16 2.25180 -0.00030 0.00000 -0.00461 -0.00461 2.24719 A17 2.07818 0.00479 0.00000 0.00460 0.00460 2.08278 A18 2.00427 0.00152 0.00000 0.00620 0.00534 2.00960 A19 2.11577 -0.00149 0.00000 -0.01251 -0.01209 2.10368 A20 2.16270 -0.00004 0.00000 0.00615 0.00657 2.16928 A21 2.00668 -0.00023 0.00000 0.00358 0.00236 2.00904 A22 2.12742 0.00013 0.00000 -0.00547 -0.00516 2.12226 A23 2.14818 0.00013 0.00000 0.00336 0.00368 2.15186 A24 2.15405 0.00008 0.00000 0.00229 0.00229 2.15634 A25 2.15414 0.00006 0.00000 0.00026 0.00025 2.15439 A26 1.97498 -0.00013 0.00000 -0.00253 -0.00253 1.97245 A27 2.15672 0.00004 0.00000 0.00238 0.00237 2.15910 A28 2.15400 0.00006 0.00000 -0.00049 -0.00050 2.15350 A29 1.97230 -0.00010 0.00000 -0.00174 -0.00176 1.97054 D1 3.01456 0.00111 0.00000 0.02304 0.02296 3.03751 D2 -0.41573 0.00012 0.00000 -0.03488 -0.03470 -0.45043 D3 0.01357 0.00043 0.00000 0.01724 0.01721 0.03078 D4 2.86647 -0.00056 0.00000 -0.04067 -0.04044 2.82602 D5 0.02651 -0.00052 0.00000 -0.01890 -0.01873 0.00778 D6 -2.96927 -0.00077 0.00000 -0.00875 -0.00864 -2.97791 D7 3.02949 0.00018 0.00000 -0.01340 -0.01327 3.01622 D8 0.03372 -0.00007 0.00000 -0.00324 -0.00318 0.03053 D9 0.25386 0.00039 0.00000 0.09030 0.09015 0.34401 D10 -2.93213 0.00108 0.00000 0.12643 0.12622 -2.80591 D11 3.11631 -0.00049 0.00000 0.03376 0.03377 -3.13310 D12 -0.06967 0.00021 0.00000 0.06989 0.06983 0.00016 D13 -2.90690 -0.00108 0.00000 -0.01056 -0.01039 -2.91729 D14 0.08795 -0.00091 0.00000 -0.02179 -0.02161 0.06633 D15 -1.18745 -0.00101 0.00000 0.02678 0.02676 -1.16068 D16 1.80740 -0.00084 0.00000 0.01556 0.01554 1.82294 D17 0.50156 0.00056 0.00000 0.01609 0.01607 0.51763 D18 -2.78678 0.00073 0.00000 0.00486 0.00485 -2.78193 D19 0.86685 0.00039 0.00000 0.01738 0.01706 0.88391 D20 3.01465 -0.00030 0.00000 0.00767 0.00782 3.02247 D21 -1.22266 0.00042 0.00000 0.01604 0.01621 -1.20645 D22 -0.63241 -0.00055 0.00000 0.04094 0.04097 -0.59144 D23 2.47857 -0.00103 0.00000 0.03538 0.03534 2.51390 D24 2.76236 0.00121 0.00000 0.06970 0.06989 2.83225 D25 -0.40985 0.00073 0.00000 0.06413 0.06425 -0.34559 D26 1.11004 0.00117 0.00000 0.03823 0.03827 1.14830 D27 -2.06217 0.00069 0.00000 0.03266 0.03263 -2.02954 D28 -1.82339 0.00003 0.00000 -0.01552 -0.01552 -1.83891 D29 0.24608 -0.00040 0.00000 -0.08931 -0.08940 0.15668 D30 -2.85053 -0.00111 0.00000 -0.12567 -0.12590 -2.97643 D31 -2.86397 0.00012 0.00000 -0.08320 -0.08315 -2.94712 D32 0.32261 -0.00059 0.00000 -0.11956 -0.11965 0.20296 D33 -3.09797 0.00034 0.00000 0.00566 0.00571 -3.09226 D34 0.03672 0.00031 0.00000 0.00772 0.00778 0.04450 D35 0.01014 -0.00016 0.00000 -0.00047 -0.00053 0.00961 D36 -3.13836 -0.00019 0.00000 0.00159 0.00154 -3.13682 D37 -3.11162 -0.00041 0.00000 -0.01967 -0.01964 -3.13125 D38 0.05115 -0.00047 0.00000 -0.02915 -0.02912 0.02203 D39 -0.01806 0.00033 0.00000 0.01940 0.01937 0.00131 D40 -3.13847 0.00028 0.00000 0.00992 0.00989 -3.12859 Item Value Threshold Converged? Maximum Force 0.008452 0.000450 NO RMS Force 0.001356 0.000300 NO Maximum Displacement 0.242215 0.001800 NO RMS Displacement 0.065633 0.001200 NO Predicted change in Energy=-5.544233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642574 -0.281418 1.689738 2 6 0 -0.222246 0.880434 1.062575 3 6 0 0.591806 -1.559290 0.076873 4 6 0 -0.235177 -1.539094 1.190027 5 1 0 -1.385755 -0.241268 2.489143 6 1 0 -0.679743 -2.449332 1.579657 7 1 0 0.772347 -2.481568 -0.478550 8 1 0 -0.614330 1.845526 1.388022 9 16 0 -1.400542 0.400571 -0.875941 10 8 0 -2.765261 0.562852 -0.484817 11 8 0 -0.676856 -0.837952 -1.200291 12 6 0 1.530030 -0.426241 -0.152192 13 6 0 1.031139 0.905547 0.284161 14 6 0 2.743906 -0.642986 -0.675986 15 1 0 3.479353 0.135802 -0.821977 16 1 0 3.090804 -1.616458 -0.992533 17 6 0 1.654890 2.057325 -0.007050 18 1 0 2.566830 2.116000 -0.580961 19 1 0 1.300634 3.023371 0.318552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385608 0.000000 3 C 2.399580 2.754368 0.000000 4 C 1.413305 2.422917 1.386875 0.000000 5 H 1.092235 2.155705 3.386292 2.166998 0.000000 6 H 2.171025 3.400590 2.160411 1.085350 2.490213 7 H 3.397666 3.829796 1.091644 2.165067 4.299250 8 H 2.148423 1.091352 3.842739 3.411541 2.482392 9 S 2.760858 2.318727 2.952687 3.064082 3.425779 10 O 3.153932 2.993695 4.011095 3.691153 3.375513 11 O 2.943327 2.877513 1.939325 2.529882 3.804010 12 C 2.851997 2.500706 1.488803 2.481119 3.938612 13 C 2.487136 1.475646 2.512251 2.898348 3.466771 14 C 4.146761 3.760514 2.457223 3.627665 5.218574 15 H 4.844901 4.219935 3.466871 4.544356 5.897031 16 H 4.786963 4.629713 2.718803 3.978908 5.835477 17 C 3.691497 2.460246 3.770556 4.235514 4.556318 18 H 4.604776 3.465080 4.223887 4.934304 5.532195 19 H 4.071590 2.732200 4.643450 4.892267 4.752475 6 7 8 9 10 6 H 0.000000 7 H 2.519092 0.000000 8 H 4.299628 4.912301 0.000000 9 S 3.830334 3.631266 2.798491 0.000000 10 O 4.205317 4.667248 3.127185 1.428906 0.000000 11 O 3.213202 2.307071 3.728851 1.470668 2.614496 12 C 3.460534 2.214714 3.483025 3.129805 4.420234 13 C 3.982542 3.481559 2.193088 2.741151 3.888627 14 C 4.480200 2.703037 4.661606 4.278486 5.642829 15 H 5.454251 3.781065 4.956359 4.887371 6.268274 16 H 4.639706 2.527417 5.601820 4.924854 6.269025 17 C 5.317717 4.647876 2.672161 3.582662 4.690357 18 H 6.004229 4.936425 3.750977 4.332407 5.554522 19 H 5.955062 5.587380 2.489613 3.949968 4.819862 11 12 13 14 15 11 O 0.000000 12 C 2.477572 0.000000 13 C 2.856682 1.487601 0.000000 14 C 3.466197 1.339714 2.500682 0.000000 15 H 4.285486 2.136438 2.794603 1.081067 0.000000 16 H 3.852856 2.135136 3.497525 1.080827 1.802907 17 C 3.904291 2.490936 1.341813 2.987493 2.772188 18 H 4.430677 2.778811 2.138219 2.766295 2.193621 19 H 4.596430 3.489133 2.135179 4.063781 3.792846 16 17 18 19 16 H 0.000000 17 C 4.065675 0.000000 18 H 3.791462 1.079097 0.000000 19 H 5.143118 1.079240 1.798805 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 -0.548638 -0.487491 1.709748 2 6 0 -0.201929 0.748968 1.189296 3 6 0 0.699886 -1.540577 -0.048143 4 6 0 -0.095746 -1.669175 1.080508 5 1 0 -1.270301 -0.561847 2.526235 6 1 0 -0.485298 -2.633863 1.389715 7 1 0 0.908699 -2.394879 -0.694867 8 1 0 -0.630421 1.657339 1.616269 9 16 0 -1.409579 0.399324 -0.758992 10 8 0 -2.769049 0.454450 -0.322445 11 8 0 -0.636905 -0.764310 -1.219203 12 6 0 1.576179 -0.345050 -0.187289 13 6 0 1.026626 0.911811 0.388254 14 6 0 2.783937 -0.449127 -0.757659 15 1 0 3.476998 0.376051 -0.843998 16 1 0 3.167960 -1.368954 -1.175548 17 6 0 1.586299 2.116140 0.196375 18 1 0 2.478034 2.275512 -0.390022 19 1 0 1.195537 3.027344 0.622721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5689727 0.9451766 0.8555496 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8532142129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 0.022553 -0.002359 0.006885 Ang= 2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.654943549785E-02 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0002 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 -0.000374142 -0.001017062 0.000860142 2 6 -0.001036908 0.000980395 -0.000079865 3 6 0.000874806 -0.000940895 -0.000541303 4 6 -0.000760202 0.000224910 0.000942689 5 1 -0.000017159 0.000079049 -0.000103177 6 1 0.000085869 -0.000036150 -0.000062021 7 1 0.000322423 0.000093009 0.000017664 8 1 0.000151396 0.000279630 0.000134315 9 16 -0.000128799 -0.000158814 -0.000250282 10 8 -0.000046469 0.000035159 -0.000022339 11 8 -0.000652671 0.000243234 -0.000336214 12 6 0.000574467 -0.000539755 -0.000040218 13 6 0.001254130 0.000614984 -0.000662560 14 6 -0.000331156 0.000476680 -0.000160473 15 1 -0.000097388 0.000085086 -0.000057305 16 1 -0.000001506 -0.000002414 0.000028798 17 6 0.000102855 -0.000323581 0.000260475 18 1 0.000082244 -0.000107101 0.000089558 19 1 -0.000001791 0.000013636 -0.000017885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254130 RMS 0.000458686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001363833 RMS 0.000362997 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.42908 0.00137 0.00924 0.01145 0.01320 Eigenvalues --- 0.01734 0.01939 0.01991 0.02160 0.02399 Eigenvalues --- 0.02787 0.03182 0.04115 0.04700 0.04874 Eigenvalues --- 0.05936 0.06505 0.07610 0.08434 0.08568 Eigenvalues --- 0.09475 0.09752 0.10130 0.10864 0.11052 Eigenvalues --- 0.11068 0.12875 0.13232 0.13654 0.14714 Eigenvalues --- 0.17554 0.21133 0.23764 0.24414 0.26003 Eigenvalues --- 0.26600 0.26644 0.26735 0.27441 0.27614 Eigenvalues --- 0.28012 0.29249 0.32477 0.34380 0.38367 Eigenvalues --- 0.39986 0.43879 0.52743 0.72272 0.75501 Eigenvalues --- 0.76918 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.63940 0.49186 -0.23426 -0.19249 -0.15286 D26 D2 D6 D27 R6 1 0.15197 0.13690 -0.12910 0.12515 -0.12373 RFO step: Lambda0=2.109420329D-06 Lambda=-2.75029865D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08053946 RMS(Int)= 0.00144145 Iteration 2 RMS(Cart)= 0.00250994 RMS(Int)= 0.00025744 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00025744 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61842 0.00135 0.00000 0.00471 0.00485 2.62327 R2 2.67076 0.00037 0.00000 -0.00546 -0.00521 2.66555 R3 2.06403 -0.00006 0.00000 -0.00084 -0.00084 2.06319 R4 2.06236 0.00023 0.00000 0.00113 0.00113 2.06349 R5 2.78857 0.00129 0.00000 0.00465 0.00452 2.79308 R6 2.62081 0.00136 0.00000 0.01072 0.01083 2.63164 R7 2.06291 -0.00003 0.00000 -0.00077 -0.00077 2.06214 R8 3.66479 0.00099 0.00000 -0.01770 -0.01770 3.64710 R9 2.81343 0.00046 0.00000 -0.00278 -0.00286 2.81057 R10 2.05101 -0.00003 0.00000 -0.00062 -0.00062 2.05039 R11 2.70024 0.00004 0.00000 0.00135 0.00135 2.70159 R12 2.77916 -0.00008 0.00000 0.00568 0.00568 2.78484 R13 2.81116 0.00019 0.00000 0.00119 0.00093 2.81209 R14 2.53169 -0.00041 0.00000 0.00064 0.00064 2.53233 R15 2.53566 -0.00034 0.00000 -0.00038 -0.00038 2.53528 R16 2.04292 0.00000 0.00000 0.00016 0.00016 2.04308 R17 2.04247 -0.00001 0.00000 0.00007 0.00007 2.04254 R18 2.03920 0.00002 0.00000 0.00004 0.00004 2.03924 R19 2.03947 0.00001 0.00000 0.00008 0.00008 2.03955 A1 2.09289 0.00001 0.00000 -0.00284 -0.00306 2.08983 A2 2.10234 -0.00008 0.00000 -0.00395 -0.00385 2.09849 A3 2.08017 0.00009 0.00000 0.00687 0.00700 2.08717 A4 2.09156 0.00026 0.00000 0.00093 0.00101 2.09258 A5 2.10679 -0.00036 0.00000 -0.00746 -0.00831 2.09848 A6 2.03466 0.00004 0.00000 -0.00375 -0.00355 2.03111 A7 2.11682 0.00037 0.00000 -0.00218 -0.00196 2.11486 A8 1.70428 -0.00017 0.00000 -0.00311 -0.00309 1.70119 A9 2.08081 -0.00028 0.00000 0.00834 0.00789 2.08869 A10 1.65827 -0.00026 0.00000 0.01148 0.01145 1.66972 A11 2.04932 -0.00013 0.00000 -0.00533 -0.00509 2.04422 A12 1.59865 0.00056 0.00000 -0.01156 -0.01154 1.58712 A13 2.05854 0.00017 0.00000 0.00196 0.00167 2.06021 A14 2.09590 0.00006 0.00000 0.00989 0.00996 2.10586 A15 2.11785 -0.00021 0.00000 -0.00904 -0.00899 2.10886 A16 2.24719 0.00007 0.00000 -0.00578 -0.00578 2.24141 A17 2.08278 0.00095 0.00000 0.00233 0.00233 2.08511 A18 2.00960 0.00037 0.00000 0.00325 0.00194 2.01154 A19 2.10368 0.00047 0.00000 0.00860 0.00894 2.11263 A20 2.16928 -0.00084 0.00000 -0.01060 -0.01026 2.15902 A21 2.00904 0.00010 0.00000 0.00344 0.00226 2.01130 A22 2.12226 0.00029 0.00000 -0.00495 -0.00440 2.11786 A23 2.15186 -0.00039 0.00000 0.00161 0.00216 2.15402 A24 2.15634 -0.00013 0.00000 -0.00025 -0.00025 2.15609 A25 2.15439 0.00005 0.00000 -0.00010 -0.00010 2.15429 A26 1.97245 0.00007 0.00000 0.00034 0.00034 1.97279 A27 2.15910 -0.00014 0.00000 0.00059 0.00059 2.15969 A28 2.15350 0.00008 0.00000 -0.00003 -0.00003 2.15347 A29 1.97054 0.00006 0.00000 -0.00057 -0.00057 1.96997 D1 3.03751 0.00033 0.00000 0.01492 0.01512 3.05263 D2 -0.45043 0.00011 0.00000 -0.02009 -0.01987 -0.47030 D3 0.03078 0.00014 0.00000 0.01370 0.01378 0.04456 D4 2.82602 -0.00007 0.00000 -0.02132 -0.02121 2.80481 D5 0.00778 -0.00016 0.00000 -0.01773 -0.01765 -0.00987 D6 -2.97791 -0.00025 0.00000 -0.03685 -0.03699 -3.01490 D7 3.01622 0.00001 0.00000 -0.01734 -0.01715 2.99907 D8 0.03053 -0.00008 0.00000 -0.03647 -0.03649 -0.00596 D9 0.34401 0.00015 0.00000 0.08116 0.08119 0.42520 D10 -2.80591 0.00024 0.00000 0.09424 0.09424 -2.71167 D11 -3.13310 -0.00001 0.00000 0.04817 0.04830 -3.08480 D12 0.00016 0.00007 0.00000 0.06124 0.06136 0.06152 D13 -2.91729 -0.00016 0.00000 -0.00078 -0.00080 -2.91810 D14 0.06633 -0.00004 0.00000 0.02039 0.02036 0.08669 D15 -1.16068 -0.00048 0.00000 0.01041 0.01041 -1.15027 D16 1.82294 -0.00036 0.00000 0.03158 0.03157 1.85451 D17 0.51763 0.00002 0.00000 -0.00319 -0.00331 0.51433 D18 -2.78193 0.00014 0.00000 0.01798 0.01785 -2.76408 D19 0.88391 -0.00022 0.00000 0.02487 0.02467 0.90858 D20 3.02247 0.00007 0.00000 0.02452 0.02454 3.04700 D21 -1.20645 -0.00001 0.00000 0.01872 0.01890 -1.18755 D22 -0.59144 0.00015 0.00000 0.06567 0.06566 -0.52578 D23 2.51390 0.00011 0.00000 0.10198 0.10220 2.61611 D24 2.83225 0.00024 0.00000 0.06294 0.06284 2.89510 D25 -0.34559 0.00020 0.00000 0.09925 0.09939 -0.24621 D26 1.14830 0.00025 0.00000 0.05650 0.05636 1.20467 D27 -2.02954 0.00021 0.00000 0.09281 0.09291 -1.93663 D28 -1.83891 -0.00008 0.00000 -0.03431 -0.03431 -1.87322 D29 0.15668 -0.00020 0.00000 -0.09825 -0.09828 0.05839 D30 -2.97643 -0.00029 0.00000 -0.11153 -0.11160 -3.08803 D31 -2.94712 -0.00019 0.00000 -0.13657 -0.13638 -3.08350 D32 0.20296 -0.00028 0.00000 -0.14985 -0.14970 0.05326 D33 -3.09226 -0.00008 0.00000 -0.02847 -0.02842 -3.12068 D34 0.04450 -0.00001 0.00000 -0.02955 -0.02951 0.01499 D35 0.00961 -0.00010 0.00000 0.01167 0.01162 0.02123 D36 -3.13682 -0.00003 0.00000 0.01058 0.01053 -3.12629 D37 -3.13125 -0.00016 0.00000 -0.01587 -0.01586 3.13607 D38 0.02203 -0.00006 0.00000 -0.01505 -0.01503 0.00700 D39 0.00131 -0.00006 0.00000 -0.00170 -0.00171 -0.00040 D40 -3.12859 0.00003 0.00000 -0.00088 -0.00089 -3.12948 Item Value Threshold Converged? Maximum Force 0.001364 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.285788 0.001800 NO RMS Displacement 0.080626 0.001200 NO Predicted change in Energy=-1.548894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671301 -0.259030 1.681919 2 6 0 -0.250686 0.889785 1.025923 3 6 0 0.605426 -1.566240 0.120806 4 6 0 -0.234255 -1.522053 1.230911 5 1 0 -1.432765 -0.199079 2.462039 6 1 0 -0.643232 -2.433009 1.655366 7 1 0 0.808245 -2.505146 -0.396999 8 1 0 -0.652069 1.861963 1.319380 9 16 0 -1.380118 0.354992 -0.909341 10 8 0 -2.754837 0.533817 -0.560084 11 8 0 -0.659235 -0.902143 -1.177020 12 6 0 1.522548 -0.428192 -0.154447 13 6 0 1.036411 0.903010 0.299428 14 6 0 2.697189 -0.620545 -0.770045 15 1 0 3.402142 0.173591 -0.973210 16 1 0 3.039949 -1.587555 -1.110157 17 6 0 1.703312 2.046631 0.081950 18 1 0 2.646944 2.100481 -0.438772 19 1 0 1.355591 3.010543 0.420800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388173 0.000000 3 C 2.403310 2.753947 0.000000 4 C 1.410547 2.420589 1.392606 0.000000 5 H 1.091792 2.155311 3.391861 2.168493 0.000000 6 H 2.174322 3.404592 2.159933 1.085019 2.502904 7 H 3.399410 3.830352 1.091238 2.168725 4.302809 8 H 2.151841 1.091951 3.843235 3.410859 2.482549 9 S 2.755735 2.303664 2.948681 3.068710 3.417012 10 O 3.161694 2.985448 4.020599 3.713165 3.379088 11 O 2.930405 2.868950 1.929960 2.522505 3.786212 12 C 2.865977 2.504934 1.487290 2.490403 3.953779 13 C 2.485538 1.478036 2.512936 2.891917 3.462415 14 C 4.182050 3.767834 2.462403 3.661954 5.261229 15 H 4.881578 4.225236 3.470663 4.577853 5.942739 16 H 4.830532 4.639863 2.728118 4.025581 5.890129 17 C 3.676243 2.459164 3.776202 4.220164 4.532441 18 H 4.590792 3.465167 4.233883 4.920559 5.508785 19 H 4.048311 2.728354 4.647546 4.871172 4.716276 6 7 8 9 10 6 H 0.000000 7 H 2.514795 0.000000 8 H 4.308103 4.914277 0.000000 9 S 3.859232 3.637557 2.787152 0.000000 10 O 4.262528 4.685877 3.117369 1.429619 0.000000 11 O 3.219662 2.309015 3.724560 1.473673 2.614218 12 C 3.461982 2.209705 3.485102 3.099792 4.402956 13 C 3.973511 3.486057 2.193368 2.757002 3.904949 14 C 4.508443 2.694252 4.663270 4.194701 5.576847 15 H 5.483505 3.773056 4.954109 4.786126 6.181328 16 H 4.682813 2.516162 5.606499 4.832268 6.195349 17 C 5.296139 4.663605 2.667050 3.654017 4.751411 18 H 5.980235 4.959270 3.745862 4.414227 5.625690 19 H 5.928887 5.602785 2.481408 4.037986 4.898155 11 12 13 14 15 11 O 0.000000 12 C 2.455700 0.000000 13 C 2.883347 1.488095 0.000000 14 C 3.392714 1.340054 2.494629 0.000000 15 H 4.206367 2.136677 2.783584 1.081151 0.000000 16 H 3.762742 2.135419 3.493423 1.080864 1.803212 17 C 3.982700 2.492651 1.341612 2.971114 2.740012 18 H 4.526763 2.781958 2.138386 2.741578 2.137487 19 H 4.682057 3.490512 2.135018 4.050037 3.765624 16 17 18 19 16 H 0.000000 17 C 4.051547 0.000000 18 H 3.769194 1.079117 0.000000 19 H 5.130633 1.079284 1.798518 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 -0.579094 -0.360245 1.736463 2 6 0 -0.204728 0.829975 1.127982 3 6 0 0.670335 -1.556389 0.067911 4 6 0 -0.131809 -1.588261 1.205848 5 1 0 -1.314638 -0.357607 2.543295 6 1 0 -0.507312 -2.528791 1.595292 7 1 0 0.874650 -2.462573 -0.504705 8 1 0 -0.615769 1.776533 1.484957 9 16 0 -1.388150 0.370736 -0.794381 10 8 0 -2.753567 0.500633 -0.391180 11 8 0 -0.651132 -0.854540 -1.151054 12 6 0 1.553996 -0.385507 -0.177464 13 6 0 1.056356 0.909339 0.361196 14 6 0 2.710708 -0.519625 -0.840618 15 1 0 3.391882 0.299443 -1.025051 16 1 0 3.061478 -1.459920 -1.241958 17 6 0 1.691845 2.077231 0.182015 18 1 0 2.615904 2.178886 -0.365958 19 1 0 1.336139 3.014387 0.582097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5527248 0.9439289 0.8627350 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8495036093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999575 0.026777 0.000201 0.011545 Ang= 3.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.648154388301E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0002 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 -0.000084202 -0.001506375 0.000091492 2 6 -0.000132340 0.001008802 -0.001648652 3 6 -0.002192784 0.000260813 0.000607467 4 6 0.002158608 -0.000029894 -0.000443159 5 1 0.000006267 -0.000348979 0.000140799 6 1 -0.000833079 0.000327934 -0.000179157 7 1 -0.000072082 -0.000329974 0.000119345 8 1 -0.000110927 -0.000150096 -0.000055094 9 16 0.000278970 0.000200417 0.000673681 10 8 -0.000122102 0.000126830 0.000325394 11 8 0.000861931 -0.000556352 0.000230935 12 6 0.000373123 0.001658324 -0.000899197 13 6 -0.000048736 0.000431547 0.000597692 14 6 -0.000006759 -0.000866865 0.000461401 15 1 -0.000015407 0.000027943 -0.000002837 16 1 -0.000003943 -0.000016442 -0.000002060 17 6 -0.000113178 -0.000170532 -0.000045144 18 1 0.000066109 -0.000069928 0.000010802 19 1 -0.000009467 0.000002828 0.000016293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192784 RMS 0.000653722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003263668 RMS 0.000595886 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 12 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36499 0.00104 0.00214 0.01173 0.01418 Eigenvalues --- 0.01723 0.01883 0.01940 0.02003 0.02325 Eigenvalues --- 0.02603 0.03084 0.04104 0.04701 0.04874 Eigenvalues --- 0.05982 0.06652 0.07740 0.08435 0.08567 Eigenvalues --- 0.09167 0.09586 0.10211 0.10688 0.10921 Eigenvalues --- 0.11057 0.12854 0.13327 0.13671 0.14737 Eigenvalues --- 0.16851 0.21100 0.23722 0.24485 0.26003 Eigenvalues --- 0.26593 0.26643 0.26733 0.27442 0.27611 Eigenvalues --- 0.28027 0.29232 0.32499 0.34419 0.38377 Eigenvalues --- 0.39978 0.43879 0.52854 0.72256 0.75497 Eigenvalues --- 0.76919 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D6 1 0.62456 0.51086 -0.22838 -0.20782 -0.17304 D15 D2 D26 D28 R2 1 -0.14542 0.13842 0.13499 -0.12447 0.11743 RFO step: Lambda0=4.082362528D-05 Lambda=-1.34065239D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02049220 RMS(Int)= 0.00026616 Iteration 2 RMS(Cart)= 0.00033166 RMS(Int)= 0.00005501 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62327 0.00129 0.00000 -0.00264 -0.00265 2.62062 R2 2.66555 -0.00096 0.00000 0.00649 0.00650 2.67205 R3 2.06319 0.00008 0.00000 0.00005 0.00005 2.06324 R4 2.06349 -0.00011 0.00000 -0.00027 -0.00027 2.06322 R5 2.79308 -0.00016 0.00000 0.00044 0.00044 2.79352 R6 2.63164 -0.00184 0.00000 -0.01037 -0.01036 2.62128 R7 2.06214 0.00021 0.00000 0.00027 0.00027 2.06241 R8 3.64710 -0.00157 0.00000 0.04995 0.04995 3.69704 R9 2.81057 0.00076 0.00000 0.00188 0.00187 2.81244 R10 2.05039 -0.00003 0.00000 0.00133 0.00133 2.05171 R11 2.70159 0.00021 0.00000 -0.00046 -0.00046 2.70113 R12 2.78484 0.00038 0.00000 -0.00709 -0.00709 2.77775 R13 2.81209 0.00009 0.00000 -0.00006 -0.00007 2.81202 R14 2.53233 -0.00011 0.00000 -0.00033 -0.00033 2.53201 R15 2.53528 -0.00023 0.00000 -0.00061 -0.00061 2.53467 R16 2.04308 0.00001 0.00000 -0.00011 -0.00011 2.04297 R17 2.04254 0.00001 0.00000 -0.00002 -0.00002 2.04251 R18 2.03924 0.00005 0.00000 0.00048 0.00048 2.03972 R19 2.03955 0.00001 0.00000 0.00008 0.00008 2.03963 A1 2.08983 0.00020 0.00000 0.00057 0.00060 2.09043 A2 2.09849 0.00025 0.00000 0.00361 0.00359 2.10208 A3 2.08717 -0.00048 0.00000 -0.00516 -0.00519 2.08198 A4 2.09258 -0.00001 0.00000 0.00160 0.00158 2.09416 A5 2.09848 -0.00023 0.00000 -0.00048 -0.00055 2.09794 A6 2.03111 0.00019 0.00000 0.00308 0.00307 2.03418 A7 2.11486 -0.00041 0.00000 0.00113 0.00108 2.11594 A8 1.70119 -0.00075 0.00000 0.00021 0.00021 1.70140 A9 2.08869 0.00044 0.00000 0.00131 0.00134 2.09003 A10 1.66972 0.00092 0.00000 -0.00771 -0.00770 1.66202 A11 2.04422 0.00002 0.00000 0.00129 0.00122 2.04545 A12 1.58712 -0.00030 0.00000 -0.00578 -0.00581 1.58131 A13 2.06021 -0.00008 0.00000 0.00164 0.00151 2.06172 A14 2.10586 -0.00053 0.00000 -0.01237 -0.01255 2.09331 A15 2.10886 0.00054 0.00000 0.00644 0.00619 2.11505 A16 2.24141 0.00033 0.00000 0.00708 0.00708 2.24849 A17 2.08511 -0.00326 0.00000 -0.01369 -0.01369 2.07142 A18 2.01154 -0.00006 0.00000 0.00050 0.00045 2.01199 A19 2.11263 -0.00098 0.00000 -0.00666 -0.00669 2.10594 A20 2.15902 0.00105 0.00000 0.00616 0.00613 2.16514 A21 2.01130 -0.00043 0.00000 0.00077 0.00073 2.01203 A22 2.11786 0.00038 0.00000 0.00124 0.00123 2.11909 A23 2.15402 0.00005 0.00000 -0.00206 -0.00207 2.15195 A24 2.15609 -0.00003 0.00000 0.00013 0.00013 2.15622 A25 2.15429 0.00001 0.00000 -0.00009 -0.00009 2.15420 A26 1.97279 0.00002 0.00000 -0.00003 -0.00003 1.97276 A27 2.15969 -0.00008 0.00000 -0.00125 -0.00125 2.15843 A28 2.15347 0.00003 0.00000 0.00075 0.00075 2.15422 A29 1.96997 0.00005 0.00000 0.00052 0.00052 1.97049 D1 3.05263 -0.00023 0.00000 -0.01539 -0.01538 3.03726 D2 -0.47030 -0.00034 0.00000 -0.00216 -0.00218 -0.47248 D3 0.04456 0.00004 0.00000 -0.00657 -0.00657 0.03799 D4 2.80481 -0.00008 0.00000 0.00667 0.00663 2.81144 D5 -0.00987 -0.00002 0.00000 0.01558 0.01563 0.00576 D6 -3.01490 0.00055 0.00000 0.05038 0.05018 -2.96472 D7 2.99907 -0.00022 0.00000 0.00749 0.00759 3.00667 D8 -0.00596 0.00035 0.00000 0.04229 0.04215 0.03619 D9 0.42520 0.00026 0.00000 -0.01374 -0.01370 0.41150 D10 -2.71167 0.00003 0.00000 -0.00244 -0.00238 -2.71405 D11 -3.08480 0.00011 0.00000 -0.00123 -0.00123 -3.08603 D12 0.06152 -0.00011 0.00000 0.01007 0.01009 0.07161 D13 -2.91810 0.00040 0.00000 0.00185 0.00191 -2.91619 D14 0.08669 -0.00026 0.00000 -0.03455 -0.03464 0.05205 D15 -1.15027 0.00092 0.00000 -0.00696 -0.00690 -1.15717 D16 1.85451 0.00026 0.00000 -0.04336 -0.04345 1.81107 D17 0.51433 0.00021 0.00000 -0.01333 -0.01331 0.50102 D18 -2.76408 -0.00045 0.00000 -0.04973 -0.04985 -2.81393 D19 0.90858 0.00024 0.00000 -0.02322 -0.02319 0.88539 D20 3.04700 -0.00012 0.00000 -0.02370 -0.02371 3.02329 D21 -1.18755 -0.00008 0.00000 -0.02363 -0.02364 -1.21119 D22 -0.52578 -0.00014 0.00000 -0.00266 -0.00268 -0.52846 D23 2.61611 -0.00017 0.00000 -0.01868 -0.01863 2.59748 D24 2.89510 -0.00024 0.00000 -0.01720 -0.01727 2.87783 D25 -0.24621 -0.00028 0.00000 -0.03323 -0.03321 -0.27942 D26 1.20467 -0.00113 0.00000 -0.00562 -0.00567 1.19900 D27 -1.93663 -0.00117 0.00000 -0.02165 -0.02161 -1.95825 D28 -1.87322 0.00059 0.00000 0.03423 0.03423 -1.83899 D29 0.05839 -0.00042 0.00000 0.01443 0.01444 0.07283 D30 -3.08803 -0.00020 0.00000 0.00288 0.00289 -3.08514 D31 -3.08350 -0.00039 0.00000 0.03093 0.03099 -3.05251 D32 0.05326 -0.00016 0.00000 0.01938 0.01944 0.07270 D33 -3.12068 0.00001 0.00000 0.00971 0.00970 -3.11098 D34 0.01499 0.00002 0.00000 0.01207 0.01206 0.02705 D35 0.02123 -0.00003 0.00000 -0.00771 -0.00770 0.01353 D36 -3.12629 -0.00002 0.00000 -0.00535 -0.00534 -3.13163 D37 3.13607 0.00008 0.00000 -0.00791 -0.00791 3.12817 D38 0.00700 0.00013 0.00000 -0.00944 -0.00944 -0.00244 D39 -0.00040 -0.00016 0.00000 0.00433 0.00433 0.00393 D40 -3.12948 -0.00011 0.00000 0.00280 0.00280 -3.12667 Item Value Threshold Converged? Maximum Force 0.003264 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.088637 0.001800 NO RMS Displacement 0.020475 0.001200 NO Predicted change in Energy=-4.800297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660603 -0.258787 1.683478 2 6 0 -0.246724 0.891477 1.028699 3 6 0 0.610297 -1.565143 0.117887 4 6 0 -0.229078 -1.523567 1.221441 5 1 0 -1.419059 -0.206692 2.467122 6 1 0 -0.676108 -2.428223 1.622129 7 1 0 0.807297 -2.500748 -0.408371 8 1 0 -0.653801 1.861731 1.320149 9 16 0 -1.396560 0.354855 -0.899364 10 8 0 -2.762890 0.519531 -0.513180 11 8 0 -0.666608 -0.885276 -1.199216 12 6 0 1.525516 -0.424242 -0.157250 13 6 0 1.033885 0.907004 0.290409 14 6 0 2.709337 -0.625877 -0.751551 15 1 0 3.421029 0.163710 -0.948557 16 1 0 3.052641 -1.596434 -1.080795 17 6 0 1.698752 2.050461 0.067877 18 1 0 2.641210 2.102503 -0.455678 19 1 0 1.350725 3.015537 0.403219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386772 0.000000 3 C 2.402671 2.756637 0.000000 4 C 1.413987 2.422786 1.387124 0.000000 5 H 1.091818 2.156247 3.388595 2.168394 0.000000 6 H 2.170359 3.399549 2.159280 1.085720 2.490218 7 H 3.399551 3.831882 1.091381 2.164542 4.299745 8 H 2.151430 1.091810 3.845367 3.413264 2.485868 9 S 2.754861 2.308140 2.957814 3.064195 3.413073 10 O 3.138581 2.974361 4.015284 3.688273 3.348952 11 O 2.949991 2.880409 1.956391 2.541344 3.803773 12 C 2.862651 2.505679 1.488281 2.487550 3.950339 13 C 2.484149 1.478267 2.514100 2.893021 3.463427 14 C 4.173801 3.769609 2.458477 3.651415 5.251592 15 H 4.875021 4.229847 3.467918 4.569363 5.935530 16 H 4.818577 4.639556 2.720820 4.009400 5.874964 17 C 3.675506 2.459939 3.776219 4.221482 4.535621 18 H 4.588426 3.465563 4.231456 4.919316 5.510075 19 H 4.050395 2.730330 4.648900 4.875318 4.723786 6 7 8 9 10 6 H 0.000000 7 H 2.515687 0.000000 8 H 4.300627 4.914653 0.000000 9 S 3.823937 3.640401 2.783632 0.000000 10 O 4.195647 4.677532 3.100138 1.429376 0.000000 11 O 3.215706 2.325421 3.727387 1.469919 2.615058 12 C 3.468324 2.211510 3.486805 3.113880 4.405431 13 C 3.977598 3.486030 2.195484 2.761791 3.900178 14 C 4.510437 2.692707 4.668065 4.223987 5.595896 15 H 5.487538 3.771304 4.963320 4.821630 6.209430 16 H 4.679876 2.512272 5.609024 4.861669 6.214491 17 C 5.302289 4.662081 2.671762 3.659452 4.752644 18 H 5.987434 4.955340 3.750818 4.422072 5.631466 19 H 5.935344 5.602088 2.488002 4.040238 4.898128 11 12 13 14 15 11 O 0.000000 12 C 2.470557 0.000000 13 C 2.884948 1.488058 0.000000 14 C 3.415362 1.339881 2.498509 0.000000 15 H 4.227527 2.136545 2.790337 1.081095 0.000000 16 H 3.788481 2.135200 3.496109 1.080851 1.803137 17 C 3.977311 2.490953 1.341292 2.975824 2.749401 18 H 4.518997 2.778179 2.137607 2.745222 2.147083 19 H 4.674801 3.489521 2.135187 4.054530 3.774437 16 17 18 19 16 H 0.000000 17 C 4.056144 0.000000 18 H 3.773882 1.079373 0.000000 19 H 5.135084 1.079328 1.799079 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 -0.574313 -0.350231 1.734207 2 6 0 -0.203559 0.837645 1.122138 3 6 0 0.676446 -1.555266 0.073989 4 6 0 -0.130746 -1.582739 1.201730 5 1 0 -1.310273 -0.350745 2.540698 6 1 0 -0.547145 -2.514383 1.572457 7 1 0 0.877001 -2.461197 -0.500622 8 1 0 -0.621680 1.784374 1.469883 9 16 0 -1.398428 0.365128 -0.795290 10 8 0 -2.755883 0.482024 -0.363124 11 8 0 -0.652356 -0.843691 -1.173172 12 6 0 1.559588 -0.383222 -0.173710 13 6 0 1.054167 0.915013 0.349215 14 6 0 2.729280 -0.531459 -0.810207 15 1 0 3.418529 0.281694 -0.990444 16 1 0 3.082563 -1.478147 -1.193889 17 6 0 1.688616 2.081727 0.161287 18 1 0 2.613984 2.178321 -0.385896 19 1 0 1.330904 3.022559 0.550937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591923 0.9408486 0.8593275 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7126809904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002111 0.000019 -0.000667 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.645889226371E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0002 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 -0.000237574 0.000113831 -0.000613117 2 6 0.000726063 -0.000104050 0.000517969 3 6 0.000655479 -0.000466257 0.001124834 4 6 -0.000233502 0.000119056 -0.001108715 5 1 -0.000027984 -0.000037385 0.000072098 6 1 0.000578413 -0.000062027 0.000367942 7 1 0.000038180 -0.000028850 -0.000004966 8 1 0.000177923 -0.000020527 0.000098343 9 16 -0.000043031 -0.000281933 -0.000934691 10 8 -0.000172042 -0.000105228 -0.000249626 11 8 -0.001147771 0.000873377 0.000258976 12 6 -0.000504504 -0.000087915 -0.000024782 13 6 0.000319953 -0.000089840 0.000750561 14 6 0.000046564 -0.000018756 0.000043349 15 1 -0.000029588 0.000027563 -0.000048116 16 1 0.000010388 -0.000002486 0.000032609 17 6 -0.000156083 0.000192023 -0.000296284 18 1 -0.000017287 0.000000374 -0.000029004 19 1 0.000016402 -0.000020970 0.000042621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147771 RMS 0.000403736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003795405 RMS 0.000520112 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.34781 0.00205 0.00699 0.01144 0.01455 Eigenvalues --- 0.01738 0.01902 0.01945 0.02035 0.02290 Eigenvalues --- 0.02626 0.03075 0.04117 0.04702 0.04875 Eigenvalues --- 0.05931 0.06677 0.07708 0.08435 0.08558 Eigenvalues --- 0.08842 0.09676 0.10200 0.10708 0.10921 Eigenvalues --- 0.11057 0.12860 0.13309 0.13658 0.14747 Eigenvalues --- 0.17009 0.21075 0.23718 0.24503 0.26009 Eigenvalues --- 0.26591 0.26643 0.26732 0.27442 0.27610 Eigenvalues --- 0.28019 0.29234 0.32557 0.34484 0.38413 Eigenvalues --- 0.39972 0.43886 0.53053 0.72250 0.75498 Eigenvalues --- 0.76921 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.64348 0.49295 -0.23096 -0.21468 -0.15484 D26 D2 D6 R2 R6 1 0.14412 0.13852 -0.13482 0.12085 -0.11355 RFO step: Lambda0=4.772672334D-05 Lambda=-9.07284537D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00875337 RMS(Int)= 0.00008691 Iteration 2 RMS(Cart)= 0.00013327 RMS(Int)= 0.00001203 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62062 -0.00022 0.00000 0.00313 0.00314 2.62375 R2 2.67205 0.00000 0.00000 -0.00409 -0.00410 2.66795 R3 2.06324 0.00007 0.00000 0.00040 0.00040 2.06363 R4 2.06322 -0.00006 0.00000 -0.00026 -0.00026 2.06296 R5 2.79352 -0.00038 0.00000 -0.00056 -0.00055 2.79297 R6 2.62128 -0.00081 0.00000 0.00164 0.00164 2.62293 R7 2.06241 0.00003 0.00000 0.00054 0.00054 2.06295 R8 3.69704 0.00168 0.00000 -0.02940 -0.02940 3.66764 R9 2.81244 -0.00008 0.00000 0.00148 0.00148 2.81392 R10 2.05171 -0.00005 0.00000 -0.00053 -0.00053 2.05118 R11 2.70113 0.00008 0.00000 0.00073 0.00073 2.70186 R12 2.77775 -0.00046 0.00000 0.00389 0.00389 2.78163 R13 2.81202 -0.00006 0.00000 -0.00053 -0.00052 2.81150 R14 2.53201 0.00001 0.00000 -0.00002 -0.00002 2.53199 R15 2.53467 0.00012 0.00000 0.00020 0.00020 2.53488 R16 2.04297 0.00001 0.00000 0.00017 0.00017 2.04314 R17 2.04251 0.00000 0.00000 -0.00005 -0.00005 2.04246 R18 2.03972 0.00000 0.00000 -0.00014 -0.00014 2.03958 R19 2.03963 -0.00001 0.00000 -0.00008 -0.00008 2.03955 A1 2.09043 0.00010 0.00000 0.00066 0.00065 2.09108 A2 2.10208 0.00004 0.00000 -0.00013 -0.00014 2.10194 A3 2.08198 -0.00009 0.00000 0.00048 0.00047 2.08245 A4 2.09416 0.00008 0.00000 -0.00184 -0.00185 2.09231 A5 2.09794 0.00003 0.00000 -0.00005 -0.00006 2.09788 A6 2.03418 -0.00008 0.00000 -0.00107 -0.00108 2.03310 A7 2.11594 0.00012 0.00000 -0.00136 -0.00138 2.11456 A8 1.70140 0.00036 0.00000 -0.00139 -0.00139 1.70002 A9 2.09003 -0.00024 0.00000 -0.00229 -0.00231 2.08772 A10 1.66202 -0.00068 0.00000 0.00744 0.00744 1.66945 A11 2.04545 0.00004 0.00000 0.00035 0.00031 2.04575 A12 1.58131 0.00058 0.00000 0.00648 0.00647 1.58778 A13 2.06172 0.00012 0.00000 -0.00138 -0.00143 2.06030 A14 2.09331 0.00012 0.00000 0.00362 0.00359 2.09690 A15 2.11505 -0.00017 0.00000 0.00028 0.00024 2.11529 A16 2.24849 -0.00037 0.00000 -0.00437 -0.00437 2.24413 A17 2.07142 0.00380 0.00000 0.01077 0.01077 2.08219 A18 2.01199 0.00034 0.00000 0.00067 0.00067 2.01266 A19 2.10594 -0.00013 0.00000 -0.00153 -0.00153 2.10440 A20 2.16514 -0.00021 0.00000 0.00083 0.00083 2.16597 A21 2.01203 -0.00024 0.00000 -0.00178 -0.00181 2.01023 A22 2.11909 0.00003 0.00000 0.00092 0.00089 2.11998 A23 2.15195 0.00021 0.00000 0.00106 0.00103 2.15298 A24 2.15622 -0.00002 0.00000 -0.00053 -0.00053 2.15569 A25 2.15420 0.00001 0.00000 0.00040 0.00040 2.15460 A26 1.97276 0.00001 0.00000 0.00013 0.00013 1.97289 A27 2.15843 0.00000 0.00000 0.00003 0.00002 2.15846 A28 2.15422 -0.00002 0.00000 -0.00041 -0.00041 2.15381 A29 1.97049 0.00001 0.00000 0.00036 0.00035 1.97085 D1 3.03726 0.00023 0.00000 0.01294 0.01294 3.05020 D2 -0.47248 0.00029 0.00000 0.00353 0.00353 -0.46896 D3 0.03799 -0.00016 0.00000 0.00466 0.00466 0.04265 D4 2.81144 -0.00010 0.00000 -0.00476 -0.00476 2.80668 D5 0.00576 -0.00030 0.00000 -0.01450 -0.01450 -0.00874 D6 -2.96472 -0.00071 0.00000 -0.03083 -0.03084 -2.99556 D7 3.00667 0.00010 0.00000 -0.00637 -0.00636 3.00031 D8 0.03619 -0.00032 0.00000 -0.02269 -0.02270 0.01349 D9 0.41150 -0.00022 0.00000 0.00668 0.00669 0.41818 D10 -2.71405 -0.00025 0.00000 -0.00619 -0.00618 -2.72023 D11 -3.08603 -0.00013 0.00000 -0.00259 -0.00259 -3.08862 D12 0.07161 -0.00016 0.00000 -0.01546 -0.01545 0.05616 D13 -2.91619 -0.00031 0.00000 -0.00001 -0.00001 -2.91619 D14 0.05205 0.00014 0.00000 0.01686 0.01686 0.06891 D15 -1.15717 -0.00085 0.00000 0.00764 0.00765 -1.14953 D16 1.81107 -0.00040 0.00000 0.02452 0.02451 1.83558 D17 0.50102 -0.00001 0.00000 0.01396 0.01396 0.51498 D18 -2.81393 0.00044 0.00000 0.03084 0.03083 -2.78310 D19 0.88539 -0.00010 0.00000 0.01655 0.01655 0.90193 D20 3.02329 -0.00005 0.00000 0.01647 0.01646 3.03975 D21 -1.21119 0.00002 0.00000 0.01797 0.01799 -1.19320 D22 -0.52846 0.00008 0.00000 -0.00349 -0.00349 -0.53195 D23 2.59748 -0.00012 0.00000 -0.00554 -0.00553 2.59195 D24 2.87783 0.00035 0.00000 0.01018 0.01018 2.88801 D25 -0.27942 0.00016 0.00000 0.00813 0.00813 -0.27128 D26 1.19900 0.00081 0.00000 -0.00157 -0.00158 1.19742 D27 -1.95825 0.00062 0.00000 -0.00362 -0.00363 -1.96187 D28 -1.83899 -0.00058 0.00000 -0.02054 -0.02054 -1.85953 D29 0.07283 0.00001 0.00000 -0.00653 -0.00652 0.06631 D30 -3.08514 0.00004 0.00000 0.00661 0.00661 -3.07853 D31 -3.05251 0.00021 0.00000 -0.00438 -0.00437 -3.05688 D32 0.07270 0.00024 0.00000 0.00876 0.00876 0.08146 D33 -3.11098 0.00005 0.00000 -0.00134 -0.00134 -3.11232 D34 0.02705 0.00008 0.00000 -0.00048 -0.00048 0.02657 D35 0.01353 -0.00016 0.00000 -0.00358 -0.00358 0.00995 D36 -3.13163 -0.00013 0.00000 -0.00272 -0.00272 -3.13435 D37 3.12817 0.00004 0.00000 0.00808 0.00809 3.13626 D38 -0.00244 0.00006 0.00000 0.01105 0.01105 0.00862 D39 0.00393 0.00001 0.00000 -0.00581 -0.00582 -0.00189 D40 -3.12667 0.00003 0.00000 -0.00285 -0.00285 -3.12953 Item Value Threshold Converged? Maximum Force 0.003795 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.042347 0.001800 NO RMS Displacement 0.008741 0.001200 NO Predicted change in Energy=-2.183484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664860 -0.262018 1.679065 2 6 0 -0.248128 0.890417 1.026402 3 6 0 0.606297 -1.564235 0.113532 4 6 0 -0.228019 -1.524380 1.222068 5 1 0 -1.424026 -0.210302 2.462340 6 1 0 -0.653699 -2.431972 1.638299 7 1 0 0.806685 -2.501474 -0.409114 8 1 0 -0.651718 1.860115 1.323972 9 16 0 -1.393119 0.359786 -0.901487 10 8 0 -2.763300 0.533219 -0.531701 11 8 0 -0.669906 -0.890683 -1.184337 12 6 0 1.523610 -0.423254 -0.158518 13 6 0 1.035731 0.907284 0.294399 14 6 0 2.706957 -0.626956 -0.753033 15 1 0 3.420009 0.161712 -0.949295 16 1 0 3.048221 -1.597678 -1.083823 17 6 0 1.698385 2.051638 0.069241 18 1 0 2.639567 2.104634 -0.456362 19 1 0 1.350568 3.015967 0.406801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388431 0.000000 3 C 2.400522 2.754758 0.000000 4 C 1.411820 2.422795 1.387992 0.000000 5 H 1.092028 2.157831 3.387070 2.166912 0.000000 6 H 2.170366 3.402525 2.159970 1.085438 2.491639 7 H 3.397220 3.831222 1.091664 2.164735 4.297765 8 H 2.151676 1.091671 3.843688 3.412435 2.485753 9 S 2.752499 2.304198 2.954621 3.068717 3.411933 10 O 3.150133 2.980161 4.021172 3.706355 3.363147 11 O 2.931607 2.870119 1.940833 2.527374 3.785481 12 C 2.862186 2.503762 1.489064 2.487307 3.950038 13 C 2.485272 1.477974 2.515061 2.893202 3.464010 14 C 4.173420 3.768467 2.458088 3.649723 5.251404 15 H 4.875857 4.229612 3.467775 4.567913 5.936524 16 H 4.817106 4.637843 2.719884 4.007025 5.873761 17 C 3.678242 2.460387 3.777454 4.222315 4.537923 18 H 4.591332 3.465789 4.233150 4.920357 5.512760 19 H 4.052874 2.730878 4.649537 4.875586 4.725719 6 7 8 9 10 6 H 0.000000 7 H 2.515840 0.000000 8 H 4.303582 4.914670 0.000000 9 S 3.845929 3.642578 2.784481 0.000000 10 O 4.236942 4.687129 3.108529 1.429761 0.000000 11 O 3.216070 2.318607 3.722746 1.471976 2.614523 12 C 3.464704 2.212640 3.484767 3.110059 4.408140 13 C 3.976288 3.488126 2.194400 2.762103 3.905765 14 C 4.502284 2.691307 4.666923 4.219754 5.596312 15 H 5.478862 3.770121 4.962990 4.817439 6.208519 16 H 4.670140 2.509295 5.607437 4.856996 6.214446 17 C 5.300660 4.664202 2.670958 3.655418 4.751143 18 H 5.984479 4.957612 3.749924 4.416468 5.627254 19 H 5.934114 5.603898 2.487236 4.036674 4.895786 11 12 13 14 15 11 O 0.000000 12 C 2.466234 0.000000 13 C 2.885922 1.487780 0.000000 14 C 3.414496 1.339871 2.498801 0.000000 15 H 4.229679 2.136315 2.790597 1.081184 0.000000 16 H 3.786082 2.135392 3.496347 1.080825 1.803268 17 C 3.979638 2.491488 1.341400 2.977956 2.751949 18 H 4.522663 2.779260 2.137657 2.748479 2.151050 19 H 4.677173 3.489666 2.135018 4.056587 3.777347 16 17 18 19 16 H 0.000000 17 C 4.058216 0.000000 18 H 3.777276 1.079301 0.000000 19 H 5.137091 1.079284 1.799193 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 -0.572825 -0.367696 1.729880 2 6 0 -0.204558 0.827410 1.126687 3 6 0 0.677933 -1.553846 0.059204 4 6 0 -0.121150 -1.593028 1.193425 5 1 0 -1.307517 -0.376154 2.537767 6 1 0 -0.511717 -2.531585 1.573878 7 1 0 0.883559 -2.457152 -0.518279 8 1 0 -0.621202 1.769736 1.487486 9 16 0 -1.397870 0.369394 -0.790487 10 8 0 -2.759215 0.488594 -0.370074 11 8 0 -0.654752 -0.845920 -1.161298 12 6 0 1.558848 -0.377395 -0.180089 13 6 0 1.054434 0.914921 0.357474 14 6 0 2.727023 -0.519801 -0.820669 15 1 0 3.414591 0.295810 -0.996702 16 1 0 3.080351 -1.462990 -1.212762 17 6 0 1.682316 2.085855 0.172994 18 1 0 2.604660 2.189995 -0.377756 19 1 0 1.322807 3.022142 0.571707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584390 0.9421410 0.8588909 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7626454407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003172 -0.000600 -0.000993 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644356995650E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0002 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 0.000178292 0.000056133 0.000166187 2 6 -0.000135926 -0.000132821 -0.000045249 3 6 0.000498708 0.000115549 -0.000734617 4 6 -0.000581698 0.000142985 0.000859316 5 1 0.000018755 0.000072451 -0.000045553 6 1 -0.000068866 -0.000043257 -0.000098481 7 1 -0.000004715 0.000076417 -0.000108778 8 1 -0.000025099 0.000011905 -0.000043570 9 16 0.000134469 0.000025815 0.000176500 10 8 0.000002766 0.000015455 0.000040264 11 8 0.000210141 -0.000081761 -0.000055831 12 6 -0.000005441 -0.000348889 0.000054265 13 6 -0.000257601 0.000009962 -0.000202796 14 6 0.000005297 0.000149215 -0.000008025 15 1 0.000013228 -0.000005412 0.000019971 16 1 -0.000004746 0.000003009 -0.000018589 17 6 0.000025945 -0.000076991 0.000051749 18 1 -0.000004939 0.000006044 0.000002696 19 1 0.000001430 0.000004190 -0.000009458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859316 RMS 0.000205829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000986398 RMS 0.000168224 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.34042 0.00033 0.00808 0.01115 0.01526 Eigenvalues --- 0.01742 0.01840 0.01942 0.02053 0.02283 Eigenvalues --- 0.02641 0.03126 0.04129 0.04702 0.04876 Eigenvalues --- 0.05898 0.06744 0.07750 0.08435 0.08560 Eigenvalues --- 0.08818 0.09728 0.10305 0.10752 0.10927 Eigenvalues --- 0.11061 0.12896 0.13326 0.13693 0.14844 Eigenvalues --- 0.17190 0.21093 0.23752 0.24592 0.26043 Eigenvalues --- 0.26612 0.26646 0.26739 0.27442 0.27610 Eigenvalues --- 0.28027 0.29455 0.32619 0.34603 0.38448 Eigenvalues --- 0.40073 0.43916 0.53219 0.72265 0.75498 Eigenvalues --- 0.76921 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.64807 0.48088 -0.22935 -0.21648 -0.16237 D26 D2 D6 R2 A10 1 0.14853 0.13919 -0.12276 0.12133 -0.11823 RFO step: Lambda0=2.564573710D-06 Lambda=-2.50469905D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04631562 RMS(Int)= 0.00046602 Iteration 2 RMS(Cart)= 0.00081435 RMS(Int)= 0.00009069 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00009069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62375 -0.00012 0.00000 -0.00232 -0.00227 2.62148 R2 2.66795 -0.00003 0.00000 0.00092 0.00101 2.66896 R3 2.06363 -0.00004 0.00000 -0.00027 -0.00027 2.06337 R4 2.06296 0.00001 0.00000 0.00031 0.00031 2.06327 R5 2.79297 -0.00001 0.00000 -0.00077 -0.00081 2.79216 R6 2.62293 0.00099 0.00000 0.00902 0.00907 2.63200 R7 2.06295 -0.00001 0.00000 -0.00129 -0.00129 2.06166 R8 3.66764 -0.00035 0.00000 0.00979 0.00979 3.67743 R9 2.81392 -0.00027 0.00000 -0.00311 -0.00315 2.81077 R10 2.05118 0.00003 0.00000 -0.00070 -0.00070 2.05048 R11 2.70186 0.00001 0.00000 -0.00042 -0.00042 2.70144 R12 2.78163 0.00001 0.00000 -0.00326 -0.00326 2.77837 R13 2.81150 0.00001 0.00000 0.00071 0.00062 2.81212 R14 2.53199 -0.00001 0.00000 -0.00041 -0.00041 2.53157 R15 2.53488 -0.00005 0.00000 -0.00002 -0.00002 2.53486 R16 2.04314 0.00000 0.00000 0.00001 0.00001 2.04315 R17 2.04246 0.00000 0.00000 -0.00003 -0.00003 2.04243 R18 2.03958 -0.00001 0.00000 -0.00014 -0.00014 2.03945 R19 2.03955 0.00000 0.00000 -0.00006 -0.00006 2.03949 A1 2.09108 -0.00007 0.00000 0.00134 0.00124 2.09232 A2 2.10194 -0.00006 0.00000 -0.00308 -0.00304 2.09890 A3 2.08245 0.00011 0.00000 0.00116 0.00120 2.08366 A4 2.09231 -0.00003 0.00000 0.00084 0.00094 2.09325 A5 2.09788 0.00007 0.00000 0.00483 0.00457 2.10245 A6 2.03310 -0.00004 0.00000 -0.00269 -0.00258 2.03052 A7 2.11456 0.00006 0.00000 0.00626 0.00635 2.12090 A8 1.70002 0.00004 0.00000 0.00036 0.00037 1.70039 A9 2.08772 0.00000 0.00000 -0.00618 -0.00635 2.08137 A10 1.66945 0.00013 0.00000 -0.00854 -0.00855 1.66091 A11 2.04575 -0.00003 0.00000 0.00050 0.00060 2.04635 A12 1.58778 -0.00030 0.00000 0.00594 0.00595 1.59373 A13 2.06030 -0.00008 0.00000 -0.00089 -0.00098 2.05932 A14 2.09690 0.00007 0.00000 0.00291 0.00296 2.09985 A15 2.11529 0.00000 0.00000 -0.00197 -0.00193 2.11336 A16 2.24413 0.00005 0.00000 0.00200 0.00200 2.24613 A17 2.08219 -0.00079 0.00000 0.00113 0.00113 2.08332 A18 2.01266 -0.00014 0.00000 -0.00085 -0.00131 2.01135 A19 2.10440 0.00026 0.00000 0.00413 0.00428 2.10868 A20 2.16597 -0.00011 0.00000 -0.00357 -0.00342 2.16255 A21 2.01023 0.00020 0.00000 0.00131 0.00089 2.01111 A22 2.11998 -0.00006 0.00000 0.00174 0.00194 2.12192 A23 2.15298 -0.00014 0.00000 -0.00303 -0.00283 2.15015 A24 2.15569 0.00000 0.00000 -0.00026 -0.00026 2.15543 A25 2.15460 0.00000 0.00000 0.00032 0.00032 2.15492 A26 1.97289 0.00000 0.00000 -0.00006 -0.00006 1.97283 A27 2.15846 0.00000 0.00000 0.00004 0.00004 2.15849 A28 2.15381 0.00001 0.00000 0.00050 0.00050 2.15431 A29 1.97085 -0.00001 0.00000 -0.00054 -0.00054 1.97031 D1 3.05020 -0.00006 0.00000 0.00121 0.00124 3.05144 D2 -0.46896 -0.00007 0.00000 0.00964 0.00970 -0.45926 D3 0.04265 0.00007 0.00000 0.00621 0.00621 0.04887 D4 2.80668 0.00006 0.00000 0.01464 0.01467 2.82135 D5 -0.00874 0.00016 0.00000 0.01209 0.01209 0.00335 D6 -2.99556 0.00022 0.00000 0.01191 0.01190 -2.98366 D7 3.00031 0.00001 0.00000 0.00681 0.00684 3.00714 D8 0.01349 0.00008 0.00000 0.00664 0.00664 0.02013 D9 0.41818 0.00005 0.00000 -0.04573 -0.04574 0.37245 D10 -2.72023 0.00008 0.00000 -0.05216 -0.05218 -2.77240 D11 -3.08862 0.00004 0.00000 -0.03691 -0.03690 -3.12552 D12 0.05616 0.00007 0.00000 -0.04333 -0.04334 0.01282 D13 -2.91619 0.00007 0.00000 0.00460 0.00458 -2.91161 D14 0.06891 0.00001 0.00000 0.00523 0.00523 0.07414 D15 -1.14953 0.00027 0.00000 -0.00381 -0.00382 -1.15334 D16 1.83558 0.00021 0.00000 -0.00317 -0.00317 1.83241 D17 0.51498 -0.00006 0.00000 0.00219 0.00214 0.51712 D18 -2.78310 -0.00012 0.00000 0.00282 0.00279 -2.78031 D19 0.90193 0.00000 0.00000 -0.01238 -0.01246 0.88947 D20 3.03975 0.00009 0.00000 -0.00772 -0.00771 3.03203 D21 -1.19320 0.00004 0.00000 -0.00710 -0.00703 -1.20023 D22 -0.53195 0.00000 0.00000 -0.03916 -0.03910 -0.57105 D23 2.59195 0.00007 0.00000 -0.05728 -0.05727 2.53468 D24 2.88801 -0.00015 0.00000 -0.04248 -0.04245 2.84556 D25 -0.27128 -0.00007 0.00000 -0.06060 -0.06062 -0.33190 D26 1.19742 -0.00014 0.00000 -0.03598 -0.03596 1.16146 D27 -1.96187 -0.00006 0.00000 -0.05410 -0.05413 -2.01600 D28 -1.85953 0.00008 0.00000 0.00982 0.00982 -1.84971 D29 0.06631 0.00010 0.00000 0.05873 0.05874 0.12505 D30 -3.07853 0.00007 0.00000 0.06530 0.06531 -3.01322 D31 -3.05688 0.00001 0.00000 0.07748 0.07745 -2.97942 D32 0.08146 -0.00001 0.00000 0.08405 0.08402 0.16548 D33 -3.11232 -0.00002 0.00000 0.01362 0.01364 -3.09868 D34 0.02657 -0.00003 0.00000 0.01488 0.01489 0.04146 D35 0.00995 0.00006 0.00000 -0.00612 -0.00613 0.00382 D36 -3.13435 0.00006 0.00000 -0.00487 -0.00488 -3.13923 D37 3.13626 -0.00001 0.00000 0.00844 0.00844 -3.13849 D38 0.00862 -0.00002 0.00000 0.00836 0.00836 0.01697 D39 -0.00189 0.00001 0.00000 0.00147 0.00147 -0.00041 D40 -3.12953 0.00001 0.00000 0.00139 0.00139 -3.12814 Item Value Threshold Converged? Maximum Force 0.000986 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.169007 0.001800 NO RMS Displacement 0.046304 0.001200 NO Predicted change in Energy=-1.172222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651118 -0.275849 1.687667 2 6 0 -0.234356 0.882468 1.048124 3 6 0 0.597605 -1.564391 0.087234 4 6 0 -0.233795 -1.535585 1.204290 5 1 0 -1.401003 -0.227577 2.479853 6 1 0 -0.667980 -2.446485 1.603182 7 1 0 0.783726 -2.488760 -0.461529 8 1 0 -0.622950 1.851383 1.367969 9 16 0 -1.401407 0.389434 -0.882910 10 8 0 -2.768118 0.557417 -0.498895 11 8 0 -0.680757 -0.853224 -1.196123 12 6 0 1.526500 -0.428668 -0.156968 13 6 0 1.030623 0.903002 0.284874 14 6 0 2.734257 -0.634171 -0.698963 15 1 0 3.457847 0.152912 -0.859860 16 1 0 3.086475 -1.604426 -1.019428 17 6 0 1.670082 2.051056 0.015809 18 1 0 2.593303 2.105601 -0.540448 19 1 0 1.320323 3.017683 0.344570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387229 0.000000 3 C 2.404378 2.757279 0.000000 4 C 1.412355 2.423091 1.392792 0.000000 5 H 1.091887 2.154789 3.392069 2.168022 0.000000 6 H 2.172345 3.402653 2.162844 1.085067 2.495883 7 H 3.402175 3.831543 1.090981 2.172290 4.305545 8 H 2.151305 1.091834 3.846757 3.413178 2.482685 9 S 2.759239 2.309542 2.958827 3.070085 3.418900 10 O 3.155484 2.986449 4.021654 3.701931 3.370187 11 O 2.941171 2.872028 1.946014 2.535227 3.797761 12 C 2.857981 2.504384 1.487396 2.485343 3.945065 13 C 2.487121 1.477546 2.512885 2.896685 3.465392 14 C 4.157543 3.763665 2.459410 3.639266 5.231689 15 H 4.853589 4.219599 3.468011 4.554115 5.908205 16 H 4.802404 4.635443 2.724111 3.996731 5.854754 17 C 3.687487 2.461331 3.771838 4.230984 4.549202 18 H 4.600225 3.466305 4.224409 4.928979 5.524529 19 H 4.066675 2.733342 4.645852 4.887398 4.743075 6 7 8 9 10 6 H 0.000000 7 H 2.524335 0.000000 8 H 4.304535 4.915550 0.000000 9 S 3.842005 3.638182 2.794592 0.000000 10 O 4.225250 4.679336 3.124303 1.429541 0.000000 11 O 3.220986 2.315019 3.727305 1.470251 2.614022 12 C 3.462001 2.210983 3.484853 3.125527 4.419618 13 C 3.980232 3.481684 2.192447 2.746314 3.894118 14 C 4.489941 2.701934 4.660582 4.264424 5.633475 15 H 5.463139 3.779950 4.949841 4.865061 6.249525 16 H 4.656509 2.529022 5.603759 4.912759 6.262650 17 C 5.311700 4.650097 2.669494 3.605929 4.710997 18 H 5.996049 4.938517 3.748462 4.361217 5.580631 19 H 5.949335 5.590943 2.486748 3.977715 4.845585 11 12 13 14 15 11 O 0.000000 12 C 2.476303 0.000000 13 C 2.864699 1.488108 0.000000 14 C 3.457957 1.339652 2.496639 0.000000 15 H 4.272402 2.135976 2.786480 1.081189 0.000000 16 H 3.845460 2.135361 3.494986 1.080810 1.803224 17 C 3.928111 2.489879 1.341391 2.975535 2.750609 18 H 4.461393 2.776265 2.137609 2.747971 2.159271 19 H 4.621902 3.488752 2.135267 4.052679 3.771813 16 17 18 19 16 H 0.000000 17 C 4.054680 0.000000 18 H 3.773187 1.079229 0.000000 19 H 5.132609 1.079251 1.798785 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 -0.556557 -0.459817 1.715611 2 6 0 -0.206767 0.767054 1.170781 3 6 0 0.697827 -1.547764 -0.023334 4 6 0 -0.101499 -1.653045 1.112388 5 1 0 -1.284645 -0.513791 2.527516 6 1 0 -0.485881 -2.613436 1.439907 7 1 0 0.906195 -2.411651 -0.656202 8 1 0 -0.625796 1.686386 1.584719 9 16 0 -1.407574 0.393824 -0.766418 10 8 0 -2.768432 0.467596 -0.334899 11 8 0 -0.645377 -0.783972 -1.206293 12 6 0 1.571432 -0.355454 -0.189337 13 6 0 1.033742 0.909548 0.380859 14 6 0 2.770538 -0.459739 -0.777501 15 1 0 3.455949 0.369331 -0.886242 16 1 0 3.153276 -1.381945 -1.191262 17 6 0 1.617051 2.103619 0.198446 18 1 0 2.520797 2.246916 -0.373781 19 1 0 1.237160 3.021598 0.620087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5665160 0.9427698 0.8555106 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7372916181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 -0.020191 0.000212 -0.007179 Ang= -2.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.651125634454E-02 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0002 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 -0.000130714 -0.000488958 -0.000259937 2 6 0.000530444 0.000506175 -0.000120218 3 6 -0.002872333 0.000191425 0.003216323 4 6 0.002546359 -0.000081545 -0.003664719 5 1 0.000043923 -0.000218799 0.000187931 6 1 -0.000045082 0.000110378 -0.000060564 7 1 -0.000136942 -0.000217328 0.000403356 8 1 -0.000263127 -0.000132708 -0.000137414 9 16 -0.000554919 0.000359338 0.000123739 10 8 0.000197148 -0.000005134 -0.000021868 11 8 0.000326793 -0.000562319 0.000071183 12 6 0.000386906 0.000502197 0.000739505 13 6 0.000018014 0.000109494 -0.000207280 14 6 -0.000175742 -0.000252693 -0.000553632 15 1 0.000019447 -0.000003091 0.000013181 16 1 -0.000004431 -0.000012166 0.000023815 17 6 0.000115307 0.000203045 0.000273002 18 1 0.000028776 -0.000004806 -0.000009803 19 1 -0.000029827 -0.000002506 -0.000016600 ------------------------------------------------------------------- Cartesian Forces: Max 0.003664719 RMS 0.000861691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004541253 RMS 0.000534449 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32303 0.00099 0.00404 0.01009 0.01417 Eigenvalues --- 0.01743 0.01804 0.01930 0.01952 0.02300 Eigenvalues --- 0.02640 0.03093 0.04064 0.04700 0.04872 Eigenvalues --- 0.05943 0.06892 0.07733 0.08434 0.08563 Eigenvalues --- 0.09042 0.09782 0.10354 0.10818 0.10961 Eigenvalues --- 0.11062 0.12898 0.13373 0.13690 0.14871 Eigenvalues --- 0.17313 0.21113 0.23793 0.24767 0.26093 Eigenvalues --- 0.26630 0.26664 0.26763 0.27441 0.27610 Eigenvalues --- 0.28021 0.29911 0.32700 0.34980 0.38494 Eigenvalues --- 0.40534 0.43992 0.53348 0.72365 0.75502 Eigenvalues --- 0.76930 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.63900 0.46639 -0.22367 -0.21564 -0.16182 D6 D26 D2 D28 D22 1 -0.15537 0.15504 0.15185 -0.13116 0.11926 RFO step: Lambda0=2.747477820D-07 Lambda=-1.41084053D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04615278 RMS(Int)= 0.00048065 Iteration 2 RMS(Cart)= 0.00084016 RMS(Int)= 0.00007598 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00007598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62148 0.00036 0.00000 0.00083 0.00086 2.62234 R2 2.66896 -0.00029 0.00000 0.00053 0.00060 2.66957 R3 2.06337 0.00010 0.00000 0.00010 0.00010 2.06347 R4 2.06327 -0.00006 0.00000 -0.00025 -0.00025 2.06302 R5 2.79216 -0.00022 0.00000 0.00063 0.00060 2.79275 R6 2.63200 -0.00454 0.00000 -0.00596 -0.00593 2.62607 R7 2.06166 -0.00004 0.00000 0.00083 0.00083 2.06248 R8 3.67743 -0.00017 0.00000 0.00169 0.00169 3.67913 R9 2.81077 0.00064 0.00000 0.00139 0.00136 2.81213 R10 2.05048 -0.00010 0.00000 0.00071 0.00071 2.05119 R11 2.70144 -0.00019 0.00000 0.00016 0.00016 2.70160 R12 2.77837 0.00050 0.00000 0.00033 0.00033 2.77871 R13 2.81212 0.00008 0.00000 -0.00021 -0.00028 2.81183 R14 2.53157 0.00011 0.00000 0.00053 0.00053 2.53210 R15 2.53486 0.00017 0.00000 0.00001 0.00001 2.53487 R16 2.04315 0.00001 0.00000 -0.00007 -0.00007 2.04308 R17 2.04243 0.00000 0.00000 0.00006 0.00006 2.04250 R18 2.03945 0.00003 0.00000 0.00016 0.00016 2.03961 R19 2.03949 0.00000 0.00000 0.00009 0.00009 2.03958 A1 2.09232 0.00012 0.00000 -0.00128 -0.00136 2.09097 A2 2.09890 0.00020 0.00000 0.00288 0.00292 2.10182 A3 2.08366 -0.00031 0.00000 -0.00142 -0.00137 2.08228 A4 2.09325 0.00007 0.00000 0.00083 0.00092 2.09417 A5 2.10245 -0.00034 0.00000 -0.00406 -0.00425 2.09820 A6 2.03052 0.00030 0.00000 0.00280 0.00290 2.03342 A7 2.12090 -0.00046 0.00000 -0.00535 -0.00529 2.11561 A8 1.70039 -0.00025 0.00000 0.00099 0.00103 1.70142 A9 2.08137 0.00035 0.00000 0.00682 0.00667 2.08804 A10 1.66091 0.00003 0.00000 0.00705 0.00705 1.66795 A11 2.04635 0.00008 0.00000 -0.00086 -0.00077 2.04558 A12 1.59373 0.00037 0.00000 -0.01030 -0.01030 1.58343 A13 2.05932 0.00041 0.00000 0.00149 0.00141 2.06072 A14 2.09985 -0.00023 0.00000 -0.00367 -0.00364 2.09622 A15 2.11336 -0.00018 0.00000 0.00103 0.00105 2.11441 A16 2.24613 0.00006 0.00000 0.00028 0.00028 2.24641 A17 2.08332 0.00011 0.00000 -0.00479 -0.00479 2.07853 A18 2.01135 0.00017 0.00000 0.00167 0.00124 2.01259 A19 2.10868 -0.00053 0.00000 -0.00249 -0.00242 2.10626 A20 2.16255 0.00037 0.00000 0.00165 0.00173 2.16428 A21 2.01111 -0.00068 0.00000 0.00081 0.00047 2.01158 A22 2.12192 0.00015 0.00000 -0.00288 -0.00273 2.11919 A23 2.15015 0.00053 0.00000 0.00209 0.00224 2.15239 A24 2.15543 0.00002 0.00000 0.00054 0.00054 2.15598 A25 2.15492 -0.00003 0.00000 -0.00049 -0.00049 2.15443 A26 1.97283 0.00000 0.00000 -0.00006 -0.00006 1.97277 A27 2.15849 0.00000 0.00000 0.00009 0.00009 2.15858 A28 2.15431 -0.00002 0.00000 -0.00035 -0.00035 2.15396 A29 1.97031 0.00002 0.00000 0.00026 0.00026 1.97057 D1 3.05144 -0.00021 0.00000 -0.00947 -0.00943 3.04201 D2 -0.45926 -0.00003 0.00000 -0.01019 -0.01013 -0.46939 D3 0.04887 -0.00026 0.00000 -0.01095 -0.01095 0.03792 D4 2.82135 -0.00008 0.00000 -0.01167 -0.01165 2.80970 D5 0.00335 -0.00013 0.00000 -0.00593 -0.00592 -0.00257 D6 -2.98366 -0.00011 0.00000 0.00230 0.00226 -2.98140 D7 3.00714 -0.00004 0.00000 -0.00411 -0.00408 3.00307 D8 0.02013 -0.00002 0.00000 0.00411 0.00410 0.02424 D9 0.37245 -0.00015 0.00000 0.04127 0.04127 0.41371 D10 -2.77240 -0.00015 0.00000 0.05136 0.05133 -2.72107 D11 -3.12552 -0.00002 0.00000 0.04024 0.04026 -3.08526 D12 0.01282 -0.00002 0.00000 0.05033 0.05032 0.06314 D13 -2.91161 -0.00001 0.00000 -0.00596 -0.00599 -2.91760 D14 0.07414 -0.00004 0.00000 -0.01468 -0.01470 0.05945 D15 -1.15334 -0.00026 0.00000 0.00181 0.00178 -1.15156 D16 1.83241 -0.00028 0.00000 -0.00692 -0.00692 1.82549 D17 0.51712 0.00009 0.00000 -0.00831 -0.00836 0.50876 D18 -2.78031 0.00007 0.00000 -0.01704 -0.01707 -2.79738 D19 0.88947 0.00023 0.00000 0.00311 0.00304 0.89250 D20 3.03203 -0.00028 0.00000 -0.00070 -0.00068 3.03135 D21 -1.20023 -0.00016 0.00000 -0.00222 -0.00216 -1.20239 D22 -0.57105 -0.00007 0.00000 0.04003 0.04005 -0.53099 D23 2.53468 0.00001 0.00000 0.06476 0.06476 2.59944 D24 2.84556 0.00012 0.00000 0.03858 0.03858 2.88414 D25 -0.33190 0.00020 0.00000 0.06331 0.06329 -0.26861 D26 1.16146 -0.00010 0.00000 0.03606 0.03605 1.19751 D27 -2.01600 -0.00003 0.00000 0.06080 0.06076 -1.95524 D28 -1.84971 0.00006 0.00000 0.00041 0.00041 -1.84930 D29 0.12505 -0.00032 0.00000 -0.05424 -0.05423 0.07082 D30 -3.01322 -0.00031 0.00000 -0.06450 -0.06450 -3.07772 D31 -2.97942 -0.00037 0.00000 -0.07974 -0.07977 -3.05919 D32 0.16548 -0.00037 0.00000 -0.09000 -0.09004 0.07544 D33 -3.09868 -0.00002 0.00000 -0.01493 -0.01492 -3.11360 D34 0.04146 -0.00006 0.00000 -0.01806 -0.01805 0.02341 D35 0.00382 0.00006 0.00000 0.01202 0.01200 0.01582 D36 -3.13923 0.00002 0.00000 0.00889 0.00888 -3.13035 D37 -3.13849 0.00000 0.00000 -0.01093 -0.01093 3.13377 D38 0.01697 -0.00002 0.00000 -0.01163 -0.01163 0.00535 D39 -0.00041 -0.00001 0.00000 -0.00003 -0.00004 -0.00045 D40 -3.12814 -0.00003 0.00000 -0.00073 -0.00074 -3.12888 Item Value Threshold Converged? Maximum Force 0.004541 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.171579 0.001800 NO RMS Displacement 0.046150 0.001200 NO Predicted change in Energy=-7.388199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663834 -0.260875 1.682571 2 6 0 -0.246895 0.890400 1.029583 3 6 0 0.608449 -1.565609 0.116266 4 6 0 -0.230063 -1.524564 1.223677 5 1 0 -1.423216 -0.208346 2.465456 6 1 0 -0.666090 -2.431004 1.631642 7 1 0 0.808356 -2.502062 -0.407459 8 1 0 -0.652619 1.860831 1.321932 9 16 0 -1.391038 0.358866 -0.900989 10 8 0 -2.760215 0.528407 -0.526238 11 8 0 -0.664385 -0.886156 -1.190906 12 6 0 1.524995 -0.425161 -0.155407 13 6 0 1.035238 0.905820 0.294755 14 6 0 2.706950 -0.625542 -0.753943 15 1 0 3.418270 0.164530 -0.950656 16 1 0 3.049403 -1.595294 -1.086401 17 6 0 1.697665 2.050023 0.068177 18 1 0 2.638836 2.102693 -0.457506 19 1 0 1.349449 3.014865 0.403895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387684 0.000000 3 C 2.402986 2.756400 0.000000 4 C 1.412674 2.422809 1.389657 0.000000 5 H 1.091939 2.157013 3.389472 2.167500 0.000000 6 H 2.170727 3.401459 2.160955 1.085445 2.491725 7 H 3.399777 3.832420 1.091419 2.166662 4.300545 8 H 2.152167 1.091703 3.845050 3.413078 2.486556 9 S 2.754575 2.306230 2.955733 3.067470 3.414047 10 O 3.145889 2.977985 4.018160 3.698454 3.358661 11 O 2.940721 2.874199 1.946910 2.535036 3.795290 12 C 2.862887 2.504894 1.488113 2.488128 3.950681 13 C 2.484765 1.477862 2.514353 2.893208 3.463713 14 C 4.175136 3.768852 2.458596 3.653117 5.253271 15 H 4.876313 4.228672 3.467967 4.570678 5.937074 16 H 4.820374 4.639142 2.721313 4.012027 5.877383 17 C 3.677389 2.459743 3.776439 4.222438 4.537298 18 H 4.590644 3.465333 4.231800 4.920767 5.512248 19 H 4.052011 2.730046 4.648930 4.875788 4.725124 6 7 8 9 10 6 H 0.000000 7 H 2.517335 0.000000 8 H 4.303016 4.915290 0.000000 9 S 3.837075 3.642227 2.782541 0.000000 10 O 4.218995 4.683220 3.103715 1.429625 0.000000 11 O 3.217660 2.322478 3.722960 1.470427 2.614436 12 C 3.466670 2.211474 3.485726 3.110279 4.405659 13 C 3.976957 3.486867 2.194538 2.759670 3.901530 14 C 4.508670 2.691846 4.666691 4.217130 5.592257 15 H 5.485167 3.770600 4.961273 4.813489 6.203726 16 H 4.678788 2.511071 5.608015 4.854960 6.210922 17 C 5.302015 4.662464 2.670492 3.652311 4.747771 18 H 5.986777 4.955495 3.749476 4.413331 5.624309 19 H 5.935255 5.602460 2.486536 4.033276 4.892541 11 12 13 14 15 11 O 0.000000 12 C 2.465392 0.000000 13 C 2.882202 1.487958 0.000000 14 C 3.409509 1.339931 2.497891 0.000000 15 H 4.222527 2.136504 2.789158 1.081151 0.000000 16 H 3.782330 2.135364 3.495715 1.080843 1.803183 17 C 3.973124 2.491253 1.341397 2.975430 2.748379 18 H 4.514684 2.778841 2.137739 2.745138 2.146437 19 H 4.670855 3.489616 2.135113 4.054129 3.773492 16 17 18 19 16 H 0.000000 17 C 4.055685 0.000000 18 H 3.773484 1.079315 0.000000 19 H 5.134627 1.079297 1.799053 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 -0.575758 -0.366179 1.731846 2 6 0 -0.205493 0.827624 1.129017 3 6 0 0.677746 -1.555406 0.061873 4 6 0 -0.127293 -1.593051 1.193969 5 1 0 -1.311895 -0.373408 2.538307 6 1 0 -0.529735 -2.530056 1.565792 7 1 0 0.883025 -2.457933 -0.516487 8 1 0 -0.624281 1.771148 1.484256 9 16 0 -1.395525 0.370088 -0.792749 10 8 0 -2.756157 0.486100 -0.369606 11 8 0 -0.649662 -0.839818 -1.169541 12 6 0 1.559142 -0.380137 -0.175542 13 6 0 1.052920 0.913000 0.358833 14 6 0 2.726566 -0.519802 -0.818216 15 1 0 3.413220 0.296713 -0.993416 16 1 0 3.080889 -1.462099 -1.211603 17 6 0 1.681672 2.083418 0.174067 18 1 0 2.604902 2.186652 -0.375398 19 1 0 1.321802 3.020501 0.570616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5576094 0.9423117 0.8601749 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7711543196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 0.020001 0.000511 0.007433 Ang= 2.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644858379292E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0002 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 0.000050722 -0.000154980 -0.000240789 2 6 0.000086206 -0.000122170 -0.000034568 3 6 -0.000603523 -0.000092550 0.001699614 4 6 0.000601680 0.000158452 -0.001562612 5 1 -0.000001004 0.000011993 0.000010464 6 1 0.000265027 -0.000006130 0.000113014 7 1 -0.000126585 0.000014452 -0.000009552 8 1 0.000097839 -0.000033870 0.000179357 9 16 -0.000317629 0.000322645 -0.000149355 10 8 -0.000020769 -0.000027542 -0.000100944 11 8 -0.000115493 -0.000258679 0.000046666 12 6 -0.000136886 0.000150301 -0.000332154 13 6 0.000131526 0.000072759 0.000274514 14 6 0.000111010 -0.000095046 0.000177957 15 1 -0.000019997 0.000013848 -0.000028520 16 1 -0.000002599 -0.000000404 0.000005417 17 6 0.000004016 0.000053036 -0.000043780 18 1 -0.000004876 -0.000001023 -0.000010238 19 1 0.000001336 -0.000005092 0.000005508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001699614 RMS 0.000349715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001728905 RMS 0.000260397 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.32203 0.00083 0.00673 0.01126 0.01411 Eigenvalues --- 0.01758 0.01832 0.01945 0.01989 0.02308 Eigenvalues --- 0.02665 0.03063 0.04090 0.04700 0.04872 Eigenvalues --- 0.05959 0.06992 0.07754 0.08434 0.08561 Eigenvalues --- 0.08920 0.09830 0.10360 0.10865 0.11034 Eigenvalues --- 0.11074 0.12925 0.13393 0.13684 0.14921 Eigenvalues --- 0.17792 0.21131 0.23775 0.24933 0.26139 Eigenvalues --- 0.26634 0.26685 0.26806 0.27442 0.27608 Eigenvalues --- 0.28032 0.30657 0.32731 0.35654 0.38495 Eigenvalues --- 0.41066 0.43991 0.53556 0.72537 0.75501 Eigenvalues --- 0.76943 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.66264 0.45206 -0.22497 -0.21580 -0.16453 D26 D2 D16 R2 D22 1 0.15293 0.14671 -0.12134 0.11978 0.11942 RFO step: Lambda0=4.747158206D-06 Lambda=-2.33612374D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01319894 RMS(Int)= 0.00003978 Iteration 2 RMS(Cart)= 0.00007074 RMS(Int)= 0.00000666 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62234 -0.00015 0.00000 0.00012 0.00012 2.62247 R2 2.66957 -0.00021 0.00000 -0.00023 -0.00023 2.66934 R3 2.06347 0.00001 0.00000 -0.00001 -0.00001 2.06346 R4 2.06302 -0.00002 0.00000 -0.00018 -0.00018 2.06284 R5 2.79275 -0.00014 0.00000 0.00006 0.00006 2.79281 R6 2.62607 -0.00173 0.00000 -0.00579 -0.00579 2.62028 R7 2.06248 -0.00003 0.00000 0.00027 0.00027 2.06275 R8 3.67913 0.00045 0.00000 -0.00490 -0.00490 3.67423 R9 2.81213 0.00019 0.00000 0.00110 0.00110 2.81323 R10 2.05119 -0.00006 0.00000 0.00021 0.00021 2.05140 R11 2.70160 -0.00001 0.00000 -0.00029 -0.00029 2.70131 R12 2.77871 0.00037 0.00000 0.00256 0.00256 2.78127 R13 2.81183 -0.00002 0.00000 0.00035 0.00034 2.81217 R14 2.53210 0.00002 0.00000 -0.00028 -0.00028 2.53182 R15 2.53487 0.00005 0.00000 -0.00003 -0.00003 2.53484 R16 2.04308 0.00000 0.00000 0.00001 0.00001 2.04309 R17 2.04250 0.00000 0.00000 -0.00003 -0.00003 2.04247 R18 2.03961 0.00000 0.00000 0.00000 0.00000 2.03961 R19 2.03958 0.00000 0.00000 -0.00004 -0.00004 2.03953 A1 2.09097 0.00007 0.00000 -0.00001 -0.00002 2.09094 A2 2.10182 -0.00003 0.00000 -0.00016 -0.00016 2.10166 A3 2.08228 -0.00002 0.00000 0.00019 0.00019 2.08247 A4 2.09417 0.00000 0.00000 -0.00129 -0.00128 2.09288 A5 2.09820 -0.00008 0.00000 0.00078 0.00076 2.09897 A6 2.03342 0.00006 0.00000 0.00049 0.00049 2.03392 A7 2.11561 -0.00008 0.00000 0.00042 0.00043 2.11604 A8 1.70142 0.00001 0.00000 -0.00020 -0.00020 1.70122 A9 2.08804 0.00006 0.00000 -0.00058 -0.00059 2.08744 A10 1.66795 -0.00026 0.00000 -0.00378 -0.00378 1.66418 A11 2.04558 0.00000 0.00000 0.00004 0.00005 2.04563 A12 1.58343 0.00035 0.00000 0.00449 0.00449 1.58792 A13 2.06072 0.00019 0.00000 0.00035 0.00035 2.06107 A14 2.09622 0.00000 0.00000 0.00031 0.00032 2.09653 A15 2.11441 -0.00017 0.00000 -0.00017 -0.00017 2.11425 A16 2.24641 -0.00009 0.00000 -0.00097 -0.00097 2.24545 A17 2.07853 0.00119 0.00000 0.00098 0.00098 2.07951 A18 2.01259 0.00008 0.00000 -0.00080 -0.00083 2.01176 A19 2.10626 -0.00010 0.00000 0.00010 0.00010 2.10636 A20 2.16428 0.00002 0.00000 0.00062 0.00063 2.16490 A21 2.01158 -0.00028 0.00000 -0.00093 -0.00096 2.01062 A22 2.11919 0.00014 0.00000 0.00102 0.00104 2.12023 A23 2.15239 0.00014 0.00000 -0.00009 -0.00008 2.15232 A24 2.15598 -0.00001 0.00000 -0.00019 -0.00019 2.15578 A25 2.15443 0.00000 0.00000 0.00003 0.00003 2.15446 A26 1.97277 0.00001 0.00000 0.00017 0.00017 1.97294 A27 2.15858 0.00000 0.00000 -0.00019 -0.00019 2.15839 A28 2.15396 0.00000 0.00000 0.00004 0.00004 2.15401 A29 1.97057 0.00000 0.00000 0.00015 0.00015 1.97072 D1 3.04201 0.00010 0.00000 0.00036 0.00037 3.04237 D2 -0.46939 0.00004 0.00000 0.00038 0.00039 -0.46900 D3 0.03792 -0.00003 0.00000 0.00026 0.00027 0.03818 D4 2.80970 -0.00009 0.00000 0.00028 0.00029 2.80999 D5 -0.00257 -0.00010 0.00000 0.00444 0.00445 0.00188 D6 -2.98140 -0.00026 0.00000 0.00105 0.00104 -2.98036 D7 3.00307 0.00003 0.00000 0.00451 0.00452 3.00759 D8 0.02424 -0.00013 0.00000 0.00112 0.00112 0.02535 D9 0.41371 -0.00010 0.00000 -0.01143 -0.01143 0.40228 D10 -2.72107 -0.00007 0.00000 -0.01216 -0.01216 -2.73323 D11 -3.08526 -0.00016 0.00000 -0.01178 -0.01178 -3.09704 D12 0.06314 -0.00014 0.00000 -0.01251 -0.01251 0.05063 D13 -2.91760 -0.00007 0.00000 0.00071 0.00071 -2.91690 D14 0.05945 0.00011 0.00000 0.00419 0.00419 0.06364 D15 -1.15156 -0.00040 0.00000 -0.00383 -0.00384 -1.15539 D16 1.82549 -0.00022 0.00000 -0.00035 -0.00035 1.82514 D17 0.50876 0.00002 0.00000 0.00117 0.00117 0.50992 D18 -2.79738 0.00021 0.00000 0.00465 0.00465 -2.79273 D19 0.89250 0.00005 0.00000 -0.00124 -0.00125 0.89126 D20 3.03135 -0.00008 0.00000 -0.00167 -0.00167 3.02969 D21 -1.20239 -0.00006 0.00000 -0.00135 -0.00134 -1.20374 D22 -0.53099 0.00003 0.00000 -0.01185 -0.01186 -0.54285 D23 2.59944 -0.00013 0.00000 -0.01940 -0.01940 2.58004 D24 2.88414 0.00013 0.00000 -0.01148 -0.01148 2.87266 D25 -0.26861 -0.00003 0.00000 -0.01903 -0.01903 -0.28764 D26 1.19751 0.00025 0.00000 -0.00955 -0.00956 1.18796 D27 -1.95524 0.00009 0.00000 -0.01710 -0.01710 -1.97234 D28 -1.84930 -0.00021 0.00000 0.00219 0.00219 -1.84711 D29 0.07082 -0.00010 0.00000 0.01566 0.01566 0.08648 D30 -3.07772 -0.00012 0.00000 0.01640 0.01640 -3.06132 D31 -3.05919 0.00006 0.00000 0.02350 0.02349 -3.03570 D32 0.07544 0.00004 0.00000 0.02424 0.02424 0.09968 D33 -3.11360 0.00006 0.00000 0.00441 0.00441 -3.10919 D34 0.02341 0.00008 0.00000 0.00548 0.00548 0.02889 D35 0.01582 -0.00012 0.00000 -0.00383 -0.00383 0.01199 D36 -3.13035 -0.00009 0.00000 -0.00276 -0.00277 -3.13312 D37 3.13377 0.00000 0.00000 0.00162 0.00162 3.13539 D38 0.00535 -0.00001 0.00000 0.00123 0.00123 0.00658 D39 -0.00045 0.00002 0.00000 0.00084 0.00084 0.00038 D40 -3.12888 0.00002 0.00000 0.00045 0.00045 -3.12843 Item Value Threshold Converged? Maximum Force 0.001729 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.049008 0.001800 NO RMS Displacement 0.013198 0.001200 NO Predicted change in Energy=-9.354457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659086 -0.264494 1.682972 2 6 0 -0.243284 0.889343 1.033653 3 6 0 0.603889 -1.563723 0.108370 4 6 0 -0.230756 -1.526574 1.215001 5 1 0 -1.413833 -0.214241 2.470472 6 1 0 -0.666997 -2.434462 1.619796 7 1 0 0.799081 -2.497367 -0.422395 8 1 0 -0.645674 1.858430 1.334583 9 16 0 -1.396961 0.365722 -0.895565 10 8 0 -2.765249 0.531420 -0.516449 11 8 0 -0.669317 -0.878853 -1.191736 12 6 0 1.525506 -0.424927 -0.156161 13 6 0 1.034300 0.906759 0.290927 14 6 0 2.715104 -0.628952 -0.737754 15 1 0 3.431234 0.159146 -0.924721 16 1 0 3.059111 -1.599674 -1.065694 17 6 0 1.691352 2.051979 0.054180 18 1 0 2.628332 2.105015 -0.478898 19 1 0 1.342508 3.017274 0.387867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387749 0.000000 3 C 2.400515 2.755247 0.000000 4 C 1.412555 2.422746 1.386594 0.000000 5 H 1.091936 2.156973 3.387009 2.167509 0.000000 6 H 2.170903 3.401585 2.158182 1.085554 2.492146 7 H 3.397726 3.830980 1.091559 2.164271 4.298642 8 H 2.151363 1.091607 3.843974 3.412435 2.485212 9 S 2.755084 2.308036 2.955342 3.065177 3.415676 10 O 3.147516 2.981816 4.016355 3.695526 3.362146 11 O 2.939642 2.874087 1.944319 2.530665 3.795758 12 C 2.860173 2.504312 1.488695 2.485592 3.947569 13 C 2.485393 1.477892 2.514331 2.894026 3.464161 14 C 4.168681 3.767647 2.459055 3.646514 5.245266 15 H 4.869318 4.227352 3.468349 4.564016 5.928021 16 H 4.812781 4.637702 2.721734 4.003765 5.867804 17 C 3.680158 2.460468 3.776085 4.224694 4.540528 18 H 4.592969 3.465811 4.231181 4.922613 5.515145 19 H 4.056313 2.731275 4.648571 4.879125 4.730471 6 7 8 9 10 6 H 0.000000 7 H 2.514734 0.000000 8 H 4.302410 4.913986 0.000000 9 S 3.834178 3.639199 2.786785 0.000000 10 O 4.214577 4.678337 3.111249 1.429474 0.000000 11 O 3.213198 2.316822 3.724992 1.471784 2.614921 12 C 3.464005 2.212144 3.485693 3.116513 4.410780 13 C 3.977947 3.486004 2.194814 2.758897 3.902474 14 C 4.500724 2.694730 4.666527 4.233599 5.606220 15 H 5.476941 3.773278 4.961170 4.832701 6.221067 16 H 4.668256 2.515437 5.607606 4.873223 6.226267 17 C 5.304820 4.660453 2.671812 3.644606 4.743311 18 H 5.989204 4.952905 3.750817 4.404740 5.618569 19 H 5.939461 5.600277 2.488384 4.022762 4.885787 11 12 13 14 15 11 O 0.000000 12 C 2.468950 0.000000 13 C 2.879064 1.488139 0.000000 14 C 3.423866 1.339784 2.498338 0.000000 15 H 4.238309 2.136265 2.789627 1.081156 0.000000 16 H 3.799559 2.135235 3.496067 1.080827 1.803274 17 C 3.964195 2.491347 1.341378 2.977015 2.751046 18 H 4.504009 2.778667 2.137612 2.747565 2.151701 19 H 4.660728 3.489728 2.135103 4.055368 3.775521 16 17 18 19 16 H 0.000000 17 C 4.057025 0.000000 18 H 3.775529 1.079313 0.000000 19 H 5.135735 1.079274 1.799122 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 -0.569050 -0.384036 1.728292 2 6 0 -0.203471 0.817044 1.137016 3 6 0 0.679522 -1.552928 0.043883 4 6 0 -0.122041 -1.604049 1.174160 5 1 0 -1.300753 -0.401149 2.538626 6 1 0 -0.521880 -2.545947 1.536631 7 1 0 0.883061 -2.448046 -0.546743 8 1 0 -0.621907 1.755193 1.506331 9 16 0 -1.400683 0.375245 -0.786140 10 8 0 -2.760788 0.480082 -0.358917 11 8 0 -0.649875 -0.828984 -1.176357 12 6 0 1.562516 -0.375239 -0.178784 13 6 0 1.050224 0.913696 0.360439 14 6 0 2.738972 -0.511463 -0.805214 15 1 0 3.428194 0.305972 -0.965440 16 1 0 3.098300 -1.451296 -1.199909 17 6 0 1.669534 2.088762 0.173435 18 1 0 2.588288 2.199143 -0.382104 19 1 0 1.305689 3.022707 0.573679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5614670 0.9419654 0.8581415 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7665827376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003629 -0.000428 -0.001405 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644803914668E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0002 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 -0.000122486 0.000197382 -0.000092329 2 6 0.000040740 -0.000167421 0.000044061 3 6 0.001246504 -0.000198125 -0.001109931 4 6 -0.000939705 -0.000035204 0.001129605 5 1 -0.000032955 0.000006074 -0.000019451 6 1 0.000064873 -0.000007242 0.000187251 7 1 0.000093079 -0.000036773 -0.000041654 8 1 0.000090497 0.000036031 0.000040148 9 16 0.000390692 -0.000406912 -0.000257767 10 8 -0.000085559 -0.000014520 -0.000033722 11 8 -0.000611461 0.000594749 0.000042770 12 6 -0.000129877 0.000121270 -0.000042541 13 6 0.000049988 -0.000079511 0.000196010 14 6 -0.000024968 -0.000030167 -0.000009863 15 1 -0.000006216 0.000003024 -0.000019781 16 1 0.000007275 -0.000000511 0.000008630 17 6 -0.000028639 0.000015424 -0.000022746 18 1 -0.000005443 0.000004507 -0.000007017 19 1 0.000003663 -0.000002074 0.000008328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246504 RMS 0.000333782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001554760 RMS 0.000201853 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.29105 -0.00117 0.00933 0.01110 0.01358 Eigenvalues --- 0.01731 0.01772 0.01938 0.01951 0.02271 Eigenvalues --- 0.02670 0.03094 0.04114 0.04700 0.04870 Eigenvalues --- 0.05941 0.07045 0.07746 0.08434 0.08555 Eigenvalues --- 0.08825 0.09822 0.10364 0.10855 0.10988 Eigenvalues --- 0.11072 0.12916 0.13437 0.13669 0.14936 Eigenvalues --- 0.17404 0.21147 0.23795 0.24999 0.26161 Eigenvalues --- 0.26635 0.26693 0.26842 0.27443 0.27609 Eigenvalues --- 0.28030 0.31324 0.32753 0.36027 0.38519 Eigenvalues --- 0.42020 0.44002 0.53629 0.72609 0.75503 Eigenvalues --- 0.76948 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.66302 0.44976 -0.22395 -0.21790 -0.16647 D26 D2 R2 D22 D16 1 0.14971 0.13977 0.12171 0.12123 -0.11662 RFO step: Lambda0=1.263995072D-06 Lambda=-1.17223902D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14342132 RMS(Int)= 0.01230455 Iteration 2 RMS(Cart)= 0.02292393 RMS(Int)= 0.00103898 Iteration 3 RMS(Cart)= 0.00028304 RMS(Int)= 0.00102696 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00102696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62247 -0.00009 0.00000 0.00123 0.00191 2.62437 R2 2.66934 0.00007 0.00000 -0.00065 0.00032 2.66966 R3 2.06346 0.00001 0.00000 0.00142 0.00142 2.06488 R4 2.06284 0.00001 0.00000 -0.00039 -0.00039 2.06244 R5 2.79281 0.00000 0.00000 -0.00383 -0.00406 2.78875 R6 2.62028 0.00155 0.00000 0.04091 0.04116 2.66145 R7 2.06275 0.00007 0.00000 -0.00243 -0.00243 2.06032 R8 3.67423 0.00043 0.00000 -0.00740 -0.00740 3.66683 R9 2.81323 -0.00008 0.00000 -0.00138 -0.00196 2.81126 R10 2.05140 0.00005 0.00000 -0.00244 -0.00244 2.04896 R11 2.70131 0.00007 0.00000 0.00048 0.00048 2.70180 R12 2.78127 -0.00057 0.00000 -0.01848 -0.01848 2.76279 R13 2.81217 -0.00002 0.00000 -0.00252 -0.00349 2.80868 R14 2.53182 -0.00001 0.00000 -0.00115 -0.00115 2.53067 R15 2.53484 0.00000 0.00000 0.00076 0.00076 2.53560 R16 2.04309 0.00000 0.00000 0.00034 0.00034 2.04343 R17 2.04247 0.00000 0.00000 -0.00012 -0.00012 2.04234 R18 2.03961 0.00000 0.00000 -0.00027 -0.00027 2.03934 R19 2.03953 0.00000 0.00000 -0.00025 -0.00025 2.03928 A1 2.09094 0.00001 0.00000 0.00824 0.00747 2.09842 A2 2.10166 -0.00001 0.00000 0.00020 0.00057 2.10223 A3 2.08247 0.00001 0.00000 -0.00711 -0.00671 2.07577 A4 2.09288 -0.00005 0.00000 0.00062 0.00148 2.09437 A5 2.09897 0.00017 0.00000 0.01614 0.01349 2.11246 A6 2.03392 -0.00013 0.00000 -0.00602 -0.00488 2.02904 A7 2.11604 0.00012 0.00000 0.01408 0.01483 2.13087 A8 1.70122 0.00007 0.00000 -0.00115 -0.00065 1.70057 A9 2.08744 -0.00017 0.00000 -0.03212 -0.03422 2.05322 A10 1.66418 -0.00006 0.00000 -0.00358 -0.00387 1.66031 A11 2.04563 0.00005 0.00000 0.00911 0.00993 2.05556 A12 1.58792 0.00000 0.00000 0.03720 0.03718 1.62510 A13 2.06107 -0.00017 0.00000 -0.01012 -0.01129 2.04978 A14 2.09653 0.00001 0.00000 -0.00235 -0.00169 2.09485 A15 2.11425 0.00017 0.00000 0.01148 0.01199 2.12623 A16 2.24545 -0.00007 0.00000 0.00320 0.00320 2.24865 A17 2.07951 0.00050 0.00000 0.01705 0.01705 2.09656 A18 2.01176 0.00003 0.00000 0.00150 -0.00399 2.00777 A19 2.10636 -0.00005 0.00000 -0.00466 -0.00292 2.10344 A20 2.16490 0.00002 0.00000 0.00200 0.00370 2.16860 A21 2.01062 0.00015 0.00000 -0.00201 -0.00665 2.00397 A22 2.12023 -0.00011 0.00000 0.00378 0.00567 2.12589 A23 2.15232 -0.00004 0.00000 -0.00153 0.00034 2.15265 A24 2.15578 0.00000 0.00000 -0.00094 -0.00094 2.15484 A25 2.15446 0.00000 0.00000 0.00158 0.00158 2.15604 A26 1.97294 0.00000 0.00000 -0.00064 -0.00064 1.97230 A27 2.15839 0.00001 0.00000 -0.00054 -0.00054 2.15786 A28 2.15401 0.00000 0.00000 0.00002 0.00002 2.15403 A29 1.97072 0.00000 0.00000 0.00049 0.00049 1.97121 D1 3.04237 0.00013 0.00000 0.00902 0.00978 3.05216 D2 -0.46900 0.00008 0.00000 0.04100 0.04180 -0.42720 D3 0.03818 0.00004 0.00000 -0.00163 -0.00152 0.03666 D4 2.80999 -0.00002 0.00000 0.03035 0.03049 2.84048 D5 0.00188 -0.00009 0.00000 0.00683 0.00651 0.00839 D6 -2.98036 -0.00015 0.00000 0.01276 0.01209 -2.96826 D7 3.00759 0.00001 0.00000 0.01792 0.01820 3.02579 D8 0.02535 -0.00006 0.00000 0.02385 0.02378 0.04914 D9 0.40228 0.00007 0.00000 -0.14632 -0.14581 0.25647 D10 -2.73323 0.00005 0.00000 -0.19012 -0.18981 -2.92304 D11 -3.09704 0.00003 0.00000 -0.11421 -0.11381 3.07234 D12 0.05063 0.00001 0.00000 -0.15802 -0.15781 -0.10718 D13 -2.91690 -0.00003 0.00000 0.00935 0.00892 -2.90798 D14 0.06364 0.00002 0.00000 0.00201 0.00188 0.06552 D15 -1.15539 -0.00002 0.00000 0.00786 0.00758 -1.14781 D16 1.82514 0.00003 0.00000 0.00052 0.00054 1.82568 D17 0.50992 -0.00002 0.00000 0.04457 0.04356 0.55348 D18 -2.79273 0.00003 0.00000 0.03722 0.03652 -2.75621 D19 0.89126 -0.00003 0.00000 -0.01574 -0.01663 0.87463 D20 3.02969 0.00010 0.00000 -0.00228 -0.00236 3.02733 D21 -1.20374 0.00014 0.00000 0.01091 0.01187 -1.19187 D22 -0.54285 0.00008 0.00000 -0.15352 -0.15290 -0.69575 D23 2.58004 0.00006 0.00000 -0.21940 -0.21865 2.36139 D24 2.87266 0.00008 0.00000 -0.12086 -0.12098 2.75168 D25 -0.28764 0.00006 0.00000 -0.18674 -0.18673 -0.47437 D26 1.18796 0.00014 0.00000 -0.13684 -0.13725 1.05071 D27 -1.97234 0.00012 0.00000 -0.20272 -0.20300 -2.17534 D28 -1.84711 -0.00011 0.00000 0.01800 0.01800 -1.82911 D29 0.08648 0.00003 0.00000 0.19675 0.19671 0.28319 D30 -3.06132 0.00004 0.00000 0.24147 0.24149 -2.81983 D31 -3.03570 0.00006 0.00000 0.26520 0.26533 -2.77038 D32 0.09968 0.00007 0.00000 0.30993 0.31011 0.40979 D33 -3.10919 0.00000 0.00000 0.04614 0.04627 -3.06292 D34 0.02889 0.00000 0.00000 0.04902 0.04915 0.07804 D35 0.01199 -0.00003 0.00000 -0.02578 -0.02591 -0.01392 D36 -3.13312 -0.00002 0.00000 -0.02289 -0.02303 3.12704 D37 3.13539 0.00002 0.00000 0.04076 0.04094 -3.10686 D38 0.00658 0.00002 0.00000 0.04372 0.04390 0.05048 D39 0.00038 0.00000 0.00000 -0.00667 -0.00685 -0.00646 D40 -3.12843 0.00000 0.00000 -0.00371 -0.00389 -3.13232 Item Value Threshold Converged? Maximum Force 0.001555 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.604785 0.001800 NO RMS Displacement 0.160597 0.001200 NO Predicted change in Energy=-3.534392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611269 -0.316597 1.693214 2 6 0 -0.190615 0.862865 1.092740 3 6 0 0.574056 -1.553776 -0.003159 4 6 0 -0.237321 -1.565053 1.147955 5 1 0 -1.327572 -0.293210 2.518031 6 1 0 -0.693531 -2.476816 1.516985 7 1 0 0.732130 -2.446252 -0.609131 8 1 0 -0.549276 1.823529 1.466423 9 16 0 -1.417026 0.473087 -0.826301 10 8 0 -2.770754 0.631685 -0.394570 11 8 0 -0.714648 -0.750123 -1.210862 12 6 0 1.538929 -0.431888 -0.156478 13 6 0 1.026019 0.899996 0.258329 14 6 0 2.798620 -0.666691 -0.545619 15 1 0 3.557425 0.101432 -0.604683 16 1 0 3.162674 -1.642984 -0.832605 17 6 0 1.585751 2.057739 -0.124695 18 1 0 2.456250 2.119647 -0.759525 19 1 0 1.219416 3.025230 0.182399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388758 0.000000 3 C 2.411077 2.761498 0.000000 4 C 1.412723 2.428995 1.408376 0.000000 5 H 1.092685 2.158851 3.400238 2.164102 0.000000 6 H 2.168956 3.403877 2.183945 1.084261 2.484398 7 H 3.411883 3.833807 1.090276 2.191734 4.319387 8 H 2.153001 1.091399 3.850680 3.417780 2.488415 9 S 2.760581 2.310570 2.958064 3.073013 3.432167 10 O 3.149835 2.987082 4.014623 3.690979 3.379564 11 O 2.938076 2.860581 1.940402 2.540860 3.806453 12 C 2.838662 2.495647 1.487656 2.478037 3.922889 13 C 2.493933 1.475743 2.508714 2.909283 3.474102 14 C 4.094177 3.736213 2.455579 3.590569 5.152757 15 H 4.778398 4.184355 3.464396 4.499890 5.811221 16 H 4.730931 4.607687 2.719721 3.935563 5.762895 17 C 3.710681 2.462792 3.752511 4.250629 4.582402 18 H 4.621783 3.466450 4.196282 4.946798 5.557118 19 H 4.098997 2.737285 4.627983 4.911729 4.791072 6 7 8 9 10 6 H 0.000000 7 H 2.560042 0.000000 8 H 4.303061 4.917413 0.000000 9 S 3.836191 3.631608 2.798798 0.000000 10 O 4.199009 4.667969 3.133489 1.429729 0.000000 11 O 3.228476 2.309134 3.717376 1.462007 2.608313 12 C 3.459203 2.216637 3.475818 3.163117 4.445362 13 C 3.992985 3.469328 2.189510 2.706869 3.861833 14 C 4.441397 2.727866 4.632269 4.376020 5.720711 15 H 5.405504 3.804340 4.911221 4.993236 6.353831 16 H 4.591968 2.569576 5.575016 5.044942 6.369581 17 C 5.334081 4.609694 2.672985 3.466993 4.591906 18 H 6.019226 4.882892 3.751761 4.209261 5.446907 19 H 5.976035 5.549872 2.494208 3.805487 4.688647 11 12 13 14 15 11 O 0.000000 12 C 2.508308 0.000000 13 C 2.812710 1.486290 0.000000 14 C 3.576670 1.339174 2.498591 0.000000 15 H 4.398092 2.135333 2.791149 1.081335 0.000000 16 H 3.996737 2.135521 3.496023 1.080761 1.802987 17 C 3.788890 2.490270 1.341781 3.011768 2.818692 18 H 4.300451 2.777674 2.137554 2.815431 2.304290 19 H 4.464871 3.488351 2.135366 4.080953 3.825491 16 17 18 19 16 H 0.000000 17 C 4.084504 0.000000 18 H 3.829068 1.079171 0.000000 19 H 5.157393 1.079142 1.799183 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 -0.499618 -0.671880 1.653599 2 6 0 -0.205906 0.623554 1.248341 3 6 0 0.755479 -1.501109 -0.230651 4 6 0 -0.023447 -1.774878 0.910335 5 1 0 -1.194987 -0.850140 2.477399 6 1 0 -0.383193 -2.773671 1.130829 7 1 0 0.981962 -2.265486 -0.974382 8 1 0 -0.643993 1.472808 1.775596 9 16 0 -1.436007 0.429990 -0.697967 10 8 0 -2.787906 0.386112 -0.234748 11 8 0 -0.631463 -0.642304 -1.281368 12 6 0 1.606970 -0.281439 -0.208615 13 6 0 0.981541 0.911028 0.420606 14 6 0 2.873438 -0.328310 -0.641337 15 1 0 3.555253 0.508868 -0.581784 16 1 0 3.320435 -1.206293 -1.085616 17 6 0 1.420926 2.163682 0.225225 18 1 0 2.266323 2.410146 -0.398610 19 1 0 0.972965 3.029576 0.687941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5940863 0.9496734 0.8469588 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9346360161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997792 -0.060447 -0.001287 -0.027498 Ang= -7.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.769594248607E-02 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 1.0002 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 0.001894612 -0.001692916 0.000212092 2 6 -0.001542642 -0.000266073 0.000012883 3 6 -0.011260809 0.000244062 0.014223523 4 6 0.007721082 0.002586053 -0.014635228 5 1 0.000061069 0.000489442 -0.000363384 6 1 0.001120980 -0.000115760 -0.001208022 7 1 -0.000684133 0.000254314 0.001064230 8 1 -0.000358878 -0.000198891 0.000285339 9 16 -0.005085213 0.005846208 0.002471625 10 8 0.000442509 0.000189899 -0.000289167 11 8 0.005396066 -0.007726569 -0.001221357 12 6 0.001562520 -0.001354073 0.001195743 13 6 0.000155585 0.001555466 -0.001214143 14 6 -0.000527560 0.000992043 -0.001596394 15 1 -0.000160351 0.000097491 0.000028787 16 1 -0.000042019 -0.000022861 0.000019795 17 6 0.001267861 -0.000731917 0.000944320 18 1 0.000047138 -0.000150389 0.000149813 19 1 -0.000007817 0.000004471 -0.000080456 ------------------------------------------------------------------- Cartesian Forces: Max 0.014635228 RMS 0.003739241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017824826 RMS 0.002241440 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 13 15 16 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.28755 0.00188 0.00954 0.01043 0.01187 Eigenvalues --- 0.01750 0.01784 0.01936 0.01980 0.02243 Eigenvalues --- 0.02677 0.03169 0.04024 0.04700 0.04865 Eigenvalues --- 0.05991 0.07061 0.07628 0.08434 0.08551 Eigenvalues --- 0.08863 0.09795 0.10352 0.10835 0.10964 Eigenvalues --- 0.11070 0.12936 0.13473 0.13624 0.14929 Eigenvalues --- 0.17290 0.21226 0.23937 0.25047 0.26164 Eigenvalues --- 0.26636 0.26695 0.26856 0.27443 0.27615 Eigenvalues --- 0.28008 0.31676 0.32819 0.36686 0.38554 Eigenvalues --- 0.42880 0.44085 0.53760 0.72676 0.75507 Eigenvalues --- 0.76964 Eigenvectors required to have negative eigenvalues: R8 A17 R12 R1 D15 1 0.64681 0.44576 -0.22781 -0.22369 -0.17211 D26 D2 D22 R2 D16 1 0.15659 0.15174 0.12821 0.12291 -0.12262 RFO step: Lambda0=5.752723106D-08 Lambda=-1.97257964D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08799966 RMS(Int)= 0.00172852 Iteration 2 RMS(Cart)= 0.00299949 RMS(Int)= 0.00030987 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00030986 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62437 -0.00090 0.00000 -0.00364 -0.00338 2.62099 R2 2.66966 -0.00107 0.00000 -0.00050 -0.00022 2.66944 R3 2.06488 -0.00030 0.00000 -0.00129 -0.00129 2.06359 R4 2.06244 0.00004 0.00000 -0.00036 -0.00036 2.06208 R5 2.78875 0.00026 0.00000 0.00266 0.00264 2.79139 R6 2.66145 -0.01782 0.00000 -0.04148 -0.04146 2.61998 R7 2.06032 -0.00090 0.00000 0.00193 0.00193 2.06226 R8 3.66683 -0.00180 0.00000 -0.01320 -0.01320 3.65363 R9 2.81126 0.00113 0.00000 0.00352 0.00330 2.81456 R10 2.04896 -0.00079 0.00000 0.00166 0.00166 2.05062 R11 2.70180 -0.00049 0.00000 -0.00203 -0.00203 2.69977 R12 2.76279 0.00785 0.00000 0.02040 0.02040 2.78319 R13 2.80868 -0.00017 0.00000 0.00404 0.00376 2.81244 R14 2.53067 -0.00042 0.00000 -0.00003 -0.00003 2.53065 R15 2.53560 -0.00050 0.00000 -0.00088 -0.00088 2.53472 R16 2.04343 -0.00004 0.00000 -0.00022 -0.00022 2.04321 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.03934 -0.00006 0.00000 0.00009 0.00009 2.03943 R19 2.03928 -0.00002 0.00000 0.00005 0.00005 2.03933 A1 2.09842 0.00021 0.00000 -0.00438 -0.00454 2.09387 A2 2.10223 -0.00061 0.00000 -0.00245 -0.00237 2.09986 A3 2.07577 0.00037 0.00000 0.00607 0.00616 2.08192 A4 2.09437 0.00047 0.00000 -0.00114 -0.00087 2.09349 A5 2.11246 -0.00186 0.00000 -0.00604 -0.00674 2.10572 A6 2.02904 0.00132 0.00000 0.00464 0.00499 2.03403 A7 2.13087 -0.00097 0.00000 -0.00923 -0.00900 2.12186 A8 1.70057 -0.00058 0.00000 -0.00088 -0.00079 1.69978 A9 2.05322 0.00113 0.00000 0.02300 0.02236 2.07558 A10 1.66031 -0.00065 0.00000 -0.00471 -0.00482 1.65549 A11 2.05556 -0.00024 0.00000 -0.00759 -0.00737 2.04819 A12 1.62510 0.00155 0.00000 -0.01437 -0.01440 1.61069 A13 2.04978 0.00235 0.00000 0.01034 0.00993 2.05971 A14 2.09485 0.00038 0.00000 0.00264 0.00286 2.09771 A15 2.12623 -0.00266 0.00000 -0.01157 -0.01141 2.11482 A16 2.24865 0.00061 0.00000 -0.00174 -0.00174 2.24690 A17 2.09656 0.00103 0.00000 -0.00824 -0.00824 2.08832 A18 2.00777 0.00031 0.00000 0.00361 0.00197 2.00975 A19 2.10344 0.00085 0.00000 0.00395 0.00453 2.10798 A20 2.16860 -0.00115 0.00000 -0.00500 -0.00444 2.16417 A21 2.00397 -0.00192 0.00000 0.00516 0.00380 2.00778 A22 2.12589 0.00218 0.00000 -0.00020 0.00032 2.12621 A23 2.15265 -0.00025 0.00000 -0.00402 -0.00351 2.14914 A24 2.15484 -0.00021 0.00000 -0.00038 -0.00038 2.15446 A25 2.15604 0.00006 0.00000 -0.00090 -0.00090 2.15515 A26 1.97230 0.00016 0.00000 0.00128 0.00128 1.97358 A27 2.15786 -0.00022 0.00000 -0.00053 -0.00053 2.15733 A28 2.15403 0.00015 0.00000 0.00027 0.00027 2.15429 A29 1.97121 0.00007 0.00000 0.00027 0.00027 1.97148 D1 3.05216 -0.00030 0.00000 -0.01199 -0.01173 3.04043 D2 -0.42720 -0.00030 0.00000 -0.01989 -0.01969 -0.44689 D3 0.03666 -0.00010 0.00000 -0.00540 -0.00537 0.03129 D4 2.84048 -0.00009 0.00000 -0.01330 -0.01333 2.82715 D5 0.00839 0.00013 0.00000 -0.00109 -0.00124 0.00716 D6 -2.96826 -0.00011 0.00000 -0.00934 -0.00962 -2.97788 D7 3.02579 -0.00014 0.00000 -0.00819 -0.00813 3.01766 D8 0.04914 -0.00038 0.00000 -0.01644 -0.01651 0.03263 D9 0.25647 -0.00033 0.00000 0.07281 0.07298 0.32945 D10 -2.92304 -0.00005 0.00000 0.09933 0.09956 -2.82348 D11 3.07234 -0.00045 0.00000 0.06422 0.06429 3.13662 D12 -0.10718 -0.00017 0.00000 0.09074 0.09087 -0.01631 D13 -2.90798 -0.00022 0.00000 -0.00672 -0.00683 -2.91480 D14 0.06552 0.00034 0.00000 0.00317 0.00310 0.06862 D15 -1.14781 -0.00164 0.00000 -0.01533 -0.01538 -1.16319 D16 1.82568 -0.00107 0.00000 -0.00543 -0.00545 1.82023 D17 0.55348 0.00005 0.00000 -0.02767 -0.02799 0.52550 D18 -2.75621 0.00062 0.00000 -0.01778 -0.01806 -2.77427 D19 0.87463 0.00022 0.00000 0.01524 0.01496 0.88958 D20 3.02733 -0.00102 0.00000 0.00459 0.00455 3.03187 D21 -1.19187 -0.00113 0.00000 -0.00548 -0.00515 -1.19702 D22 -0.69575 0.00002 0.00000 0.08547 0.08564 -0.61010 D23 2.36139 -0.00001 0.00000 0.11720 0.11752 2.47891 D24 2.75168 0.00043 0.00000 0.06607 0.06598 2.81766 D25 -0.47437 0.00041 0.00000 0.09779 0.09786 -0.37651 D26 1.05071 0.00036 0.00000 0.08009 0.07993 1.13063 D27 -2.17534 0.00034 0.00000 0.11182 0.11180 -2.06354 D28 -1.82911 -0.00036 0.00000 -0.01724 -0.01724 -1.84635 D29 0.28319 -0.00129 0.00000 -0.10560 -0.10549 0.17769 D30 -2.81983 -0.00163 0.00000 -0.13267 -0.13256 -2.95239 D31 -2.77038 -0.00137 0.00000 -0.13918 -0.13904 -2.90941 D32 0.40979 -0.00172 0.00000 -0.16625 -0.16610 0.24369 D33 -3.06292 -0.00006 0.00000 -0.02660 -0.02655 -3.08947 D34 0.07804 -0.00004 0.00000 -0.02664 -0.02659 0.05145 D35 -0.01392 0.00000 0.00000 0.00868 0.00863 -0.00529 D36 3.12704 0.00002 0.00000 0.00864 0.00859 3.13563 D37 -3.10686 -0.00027 0.00000 -0.02329 -0.02324 -3.13010 D38 0.05048 -0.00020 0.00000 -0.02425 -0.02420 0.02627 D39 -0.00646 0.00001 0.00000 0.00574 0.00569 -0.00078 D40 -3.13232 0.00008 0.00000 0.00477 0.00473 -3.12759 Item Value Threshold Converged? Maximum Force 0.017825 0.000450 NO RMS Force 0.002241 0.000300 NO Maximum Displacement 0.332524 0.001800 NO RMS Displacement 0.088109 0.001200 NO Predicted change in Energy=-1.151005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636389 -0.288019 1.689159 2 6 0 -0.217661 0.879188 1.067890 3 6 0 0.584928 -1.558153 0.060513 4 6 0 -0.234645 -1.542392 1.178659 5 1 0 -1.373112 -0.250101 2.494312 6 1 0 -0.677592 -2.455300 1.563274 7 1 0 0.761029 -2.474115 -0.505998 8 1 0 -0.603148 1.843348 1.403343 9 16 0 -1.414135 0.409137 -0.865922 10 8 0 -2.776912 0.573739 -0.469938 11 8 0 -0.693605 -0.832458 -1.195201 12 6 0 1.529533 -0.427187 -0.156186 13 6 0 1.030379 0.905906 0.278187 14 6 0 2.755475 -0.643261 -0.649872 15 1 0 3.491382 0.138006 -0.780647 16 1 0 3.111218 -1.616198 -0.957908 17 6 0 1.648937 2.055944 -0.028285 18 1 0 2.555383 2.109641 -0.611541 19 1 0 1.298191 3.024097 0.294609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386968 0.000000 3 C 2.399447 2.756735 0.000000 4 C 1.412608 2.424172 1.386434 0.000000 5 H 1.092003 2.155236 3.386487 2.167271 0.000000 6 H 2.171325 3.402316 2.158036 1.085141 2.492686 7 H 3.398604 3.831397 1.091299 2.167382 4.301471 8 H 2.150702 1.091207 3.845117 3.413138 2.483060 9 S 2.760317 2.322095 2.953770 3.062673 3.424536 10 O 3.160089 3.001330 4.016007 3.695809 3.381737 11 O 2.935850 2.877123 1.933415 2.519893 3.796495 12 C 2.848839 2.501532 1.489403 2.477462 3.934698 13 C 2.488858 1.477141 2.513442 2.899189 3.467611 14 C 4.135457 3.756074 2.460274 3.618395 5.204392 15 H 4.829072 4.209921 3.468714 4.532758 5.877013 16 H 4.776566 4.627337 2.724462 3.970538 5.821792 17 C 3.696822 2.463847 3.768514 4.237053 4.562249 18 H 4.607537 3.467603 4.217470 4.932182 5.536044 19 H 4.081357 2.737956 4.643334 4.897341 4.763919 6 7 8 9 10 6 H 0.000000 7 H 2.520292 0.000000 8 H 4.302266 4.913965 0.000000 9 S 3.827334 3.629604 2.804322 0.000000 10 O 4.209058 4.669876 3.137888 1.428657 0.000000 11 O 3.200477 2.299130 3.731025 1.472802 2.616021 12 C 3.455602 2.214246 3.483645 3.141392 4.432354 13 C 3.983255 3.480236 2.193896 2.744341 3.894289 14 C 4.468495 2.711189 4.656099 4.305794 5.667519 15 H 5.440546 3.788593 4.944004 4.913743 6.291098 16 H 4.627692 2.542368 5.598257 4.958756 6.301113 17 C 5.319504 4.640908 2.677058 3.577152 4.688297 18 H 6.001719 4.923582 3.755927 4.325909 5.550893 19 H 5.961293 5.582101 2.497709 3.942279 4.816145 11 12 13 14 15 11 O 0.000000 12 C 2.487195 0.000000 13 C 2.857429 1.488278 0.000000 14 C 3.497046 1.339160 2.497433 0.000000 15 H 4.315990 2.135005 2.786994 1.081221 0.000000 16 H 3.891945 2.135002 3.495545 1.080762 1.803656 17 C 3.897699 2.489288 1.341316 2.982701 2.763900 18 H 4.421824 2.774024 2.136874 2.760430 2.189072 19 H 4.589096 3.488279 2.135117 4.057737 3.780976 16 17 18 19 16 H 0.000000 17 C 4.060430 0.000000 18 H 3.782961 1.079220 0.000000 19 H 5.136944 1.079167 1.799408 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 -0.535845 -0.510048 1.702761 2 6 0 -0.196256 0.736268 1.197729 3 6 0 0.703347 -1.536328 -0.077266 4 6 0 -0.083928 -1.681075 1.054743 5 1 0 -1.250437 -0.595917 2.524013 6 1 0 -0.467644 -2.651713 1.351656 7 1 0 0.910803 -2.377834 -0.740412 8 1 0 -0.621786 1.638047 1.640956 9 16 0 -1.420924 0.403717 -0.746937 10 8 0 -2.778659 0.451656 -0.304992 11 8 0 -0.646313 -0.755886 -1.220692 12 6 0 1.581237 -0.339007 -0.195815 13 6 0 1.025823 0.912731 0.386971 14 6 0 2.802291 -0.435463 -0.737175 15 1 0 3.492501 0.394251 -0.802155 16 1 0 3.199364 -1.350421 -1.153385 17 6 0 1.574703 2.120414 0.188580 18 1 0 2.460233 2.283637 -0.406324 19 1 0 1.183289 3.029359 0.618948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5763912 0.9431109 0.8508871 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7663536872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999266 0.034343 -0.000239 0.016986 Ang= 4.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.662667134281E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0002 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 0.000142044 0.000258121 0.000666729 2 6 -0.000464653 0.000055274 -0.000849646 3 6 0.001519108 0.000094409 -0.001957264 4 6 -0.001439691 -0.000239055 0.001936260 5 1 -0.000111720 -0.000072742 -0.000052686 6 1 -0.000169345 -0.000068133 0.000172496 7 1 0.000277309 -0.000160745 0.000171204 8 1 0.000091597 0.000062296 0.000058942 9 16 0.001098555 -0.001021869 -0.000064270 10 8 -0.000101637 0.000014624 0.000152872 11 8 -0.000699410 0.001181866 -0.000305022 12 6 0.000226323 -0.000065329 0.000976809 13 6 -0.000363133 -0.000204877 -0.000519136 14 6 -0.000294586 0.000034522 -0.000929210 15 1 0.000082157 -0.000054188 0.000054519 16 1 0.000003673 0.000008352 -0.000031835 17 6 0.000199714 0.000099214 0.000559632 18 1 0.000031091 0.000059367 0.000016489 19 1 -0.000027396 0.000018893 -0.000056885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957264 RMS 0.000603910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002657806 RMS 0.000415391 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 13 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.29261 0.00087 0.00673 0.01104 0.01126 Eigenvalues --- 0.01751 0.01863 0.01924 0.01994 0.02230 Eigenvalues --- 0.02649 0.03239 0.04057 0.04700 0.04868 Eigenvalues --- 0.06101 0.07098 0.07664 0.08434 0.08560 Eigenvalues --- 0.09041 0.09902 0.10393 0.10886 0.11058 Eigenvalues --- 0.11312 0.12941 0.13505 0.13664 0.14955 Eigenvalues --- 0.18227 0.21234 0.23901 0.25082 0.26174 Eigenvalues --- 0.26636 0.26697 0.26865 0.27443 0.27611 Eigenvalues --- 0.28029 0.31952 0.32868 0.36803 0.38601 Eigenvalues --- 0.43305 0.44107 0.54112 0.72735 0.75509 Eigenvalues --- 0.76982 Eigenvectors required to have negative eigenvalues: R8 A17 R1 R12 D15 1 -0.64706 -0.41943 0.21703 0.20721 0.17566 D2 D26 D22 D6 D28 1 -0.16750 -0.16012 -0.13839 0.12704 0.12610 RFO step: Lambda0=5.021441329D-06 Lambda=-6.89160845D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12933474 RMS(Int)= 0.00619171 Iteration 2 RMS(Cart)= 0.01077759 RMS(Int)= 0.00077634 Iteration 3 RMS(Cart)= 0.00006806 RMS(Int)= 0.00077529 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62099 0.00027 0.00000 0.00334 0.00370 2.62469 R2 2.66944 0.00018 0.00000 -0.00207 -0.00136 2.66808 R3 2.06359 0.00003 0.00000 0.00036 0.00036 2.06395 R4 2.06208 0.00004 0.00000 0.00220 0.00220 2.06428 R5 2.79139 0.00012 0.00000 0.00111 0.00084 2.79224 R6 2.61998 0.00266 0.00000 0.01990 0.02022 2.64021 R7 2.06226 0.00009 0.00000 0.00088 0.00088 2.06314 R8 3.65363 0.00001 0.00000 0.03630 0.03630 3.68993 R9 2.81456 -0.00020 0.00000 -0.00348 -0.00382 2.81074 R10 2.05062 0.00019 0.00000 0.00079 0.00079 2.05141 R11 2.69977 0.00014 0.00000 0.00417 0.00417 2.70394 R12 2.78319 -0.00132 0.00000 -0.01275 -0.01275 2.77044 R13 2.81244 0.00017 0.00000 -0.00172 -0.00243 2.81001 R14 2.53065 0.00014 0.00000 0.00279 0.00279 2.53343 R15 2.53472 0.00013 0.00000 0.00088 0.00088 2.53560 R16 2.04321 0.00001 0.00000 -0.00011 -0.00011 2.04310 R17 2.04234 0.00000 0.00000 0.00033 0.00033 2.04268 R18 2.03943 0.00002 0.00000 0.00027 0.00027 2.03970 R19 2.03933 0.00001 0.00000 0.00050 0.00050 2.03983 A1 2.09387 -0.00013 0.00000 -0.00308 -0.00381 2.09006 A2 2.09986 0.00011 0.00000 0.00383 0.00417 2.10403 A3 2.08192 -0.00001 0.00000 -0.00069 -0.00027 2.08165 A4 2.09349 -0.00015 0.00000 -0.00170 -0.00109 2.09240 A5 2.10572 0.00024 0.00000 -0.00654 -0.00854 2.09718 A6 2.03403 -0.00016 0.00000 -0.00228 -0.00145 2.03258 A7 2.12186 -0.00003 0.00000 -0.00968 -0.00907 2.11279 A8 1.69978 0.00010 0.00000 0.00020 0.00073 1.70050 A9 2.07558 0.00004 0.00000 0.02212 0.02043 2.09601 A10 1.65549 0.00041 0.00000 0.02085 0.02067 1.67615 A11 2.04819 0.00002 0.00000 -0.00702 -0.00615 2.04205 A12 1.61069 -0.00065 0.00000 -0.04070 -0.04063 1.57007 A13 2.05971 -0.00034 0.00000 -0.00148 -0.00220 2.05752 A14 2.09771 -0.00003 0.00000 -0.00048 -0.00007 2.09763 A15 2.11482 0.00036 0.00000 0.00219 0.00255 2.11737 A16 2.24690 0.00003 0.00000 -0.00168 -0.00168 2.24523 A17 2.08832 -0.00162 0.00000 -0.01958 -0.01958 2.06874 A18 2.00975 -0.00021 0.00000 0.00740 0.00331 2.01306 A19 2.10798 -0.00010 0.00000 -0.00718 -0.00604 2.10194 A20 2.16417 0.00032 0.00000 0.00284 0.00398 2.16814 A21 2.00778 0.00036 0.00000 0.00791 0.00443 2.01221 A22 2.12621 -0.00049 0.00000 -0.01495 -0.01331 2.11290 A23 2.14914 0.00012 0.00000 0.00725 0.00890 2.15804 A24 2.15446 0.00009 0.00000 0.00315 0.00315 2.15761 A25 2.15515 -0.00003 0.00000 -0.00117 -0.00117 2.15398 A26 1.97358 -0.00006 0.00000 -0.00199 -0.00199 1.97159 A27 2.15733 0.00007 0.00000 0.00293 0.00293 2.16026 A28 2.15429 -0.00002 0.00000 -0.00109 -0.00109 2.15320 A29 1.97148 -0.00005 0.00000 -0.00183 -0.00183 1.96965 D1 3.04043 0.00008 0.00000 0.00903 0.00952 3.04995 D2 -0.44689 -0.00016 0.00000 -0.02660 -0.02583 -0.47272 D3 0.03129 0.00026 0.00000 0.00862 0.00875 0.04003 D4 2.82715 0.00002 0.00000 -0.02701 -0.02660 2.80055 D5 0.00716 0.00016 0.00000 -0.02459 -0.02451 -0.01736 D6 -2.97788 0.00023 0.00000 -0.02642 -0.02672 -3.00460 D7 3.01766 -0.00001 0.00000 -0.02384 -0.02340 2.99426 D8 0.03263 0.00007 0.00000 -0.02567 -0.02561 0.00701 D9 0.32945 0.00030 0.00000 0.13002 0.13007 0.45952 D10 -2.82348 0.00037 0.00000 0.15027 0.15009 -2.67339 D11 3.13662 0.00007 0.00000 0.09571 0.09602 -3.05054 D12 -0.01631 0.00014 0.00000 0.11595 0.11604 0.09973 D13 -2.91480 0.00006 0.00000 -0.00340 -0.00387 -2.91867 D14 0.06862 -0.00005 0.00000 -0.00180 -0.00189 0.06673 D15 -1.16319 0.00061 0.00000 0.01936 0.01906 -1.14413 D16 1.82023 0.00050 0.00000 0.02096 0.02104 1.84128 D17 0.52550 -0.00007 0.00000 -0.02336 -0.02402 0.50148 D18 -2.77427 -0.00019 0.00000 -0.02176 -0.02204 -2.79630 D19 0.88958 0.00011 0.00000 0.02812 0.02742 0.91700 D20 3.03187 0.00018 0.00000 0.02258 0.02270 3.05457 D21 -1.19702 0.00016 0.00000 0.01262 0.01320 -1.18381 D22 -0.61010 0.00012 0.00000 0.12749 0.12761 -0.48249 D23 2.47891 0.00041 0.00000 0.18961 0.18969 2.66860 D24 2.81766 0.00000 0.00000 0.10910 0.10900 2.92666 D25 -0.37651 0.00028 0.00000 0.17122 0.17108 -0.20543 D26 1.13063 -0.00012 0.00000 0.10762 0.10730 1.23793 D27 -2.06354 0.00016 0.00000 0.16975 0.16938 -1.89416 D28 -1.84635 0.00025 0.00000 -0.03114 -0.03114 -1.87749 D29 0.17769 -0.00006 0.00000 -0.17097 -0.17088 0.00681 D30 -2.95239 -0.00012 0.00000 -0.19135 -0.19132 3.13947 D31 -2.90941 -0.00033 0.00000 -0.23501 -0.23527 3.13850 D32 0.24369 -0.00040 0.00000 -0.25540 -0.25572 -0.01203 D33 -3.08947 -0.00007 0.00000 -0.04418 -0.04411 -3.13358 D34 0.05145 -0.00012 0.00000 -0.04870 -0.04863 0.00282 D35 -0.00529 0.00022 0.00000 0.02375 0.02368 0.01840 D36 3.13563 0.00017 0.00000 0.01924 0.01917 -3.12839 D37 -3.13010 -0.00006 0.00000 -0.02406 -0.02397 3.12912 D38 0.02627 -0.00009 0.00000 -0.02497 -0.02488 0.00139 D39 -0.00078 0.00002 0.00000 -0.00217 -0.00226 -0.00304 D40 -3.12759 -0.00002 0.00000 -0.00308 -0.00318 -3.13077 Item Value Threshold Converged? Maximum Force 0.002658 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.520819 0.001800 NO RMS Displacement 0.135952 0.001200 NO Predicted change in Energy=-4.802978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682375 -0.249746 1.677647 2 6 0 -0.260432 0.892928 1.010282 3 6 0 0.624035 -1.569054 0.146821 4 6 0 -0.228342 -1.517272 1.252607 5 1 0 -1.454903 -0.189762 2.447384 6 1 0 -0.649179 -2.420463 1.683401 7 1 0 0.841396 -2.515091 -0.352901 8 1 0 -0.675977 1.866178 1.281169 9 16 0 -1.358096 0.334821 -0.922286 10 8 0 -2.732106 0.529781 -0.573776 11 8 0 -0.649451 -0.921567 -1.184245 12 6 0 1.522289 -0.423053 -0.156700 13 6 0 1.038873 0.904597 0.306766 14 6 0 2.673591 -0.618522 -0.815181 15 1 0 3.367496 0.174757 -1.056253 16 1 0 3.006797 -1.588501 -1.156564 17 6 0 1.716634 2.048022 0.123486 18 1 0 2.673001 2.105588 -0.373575 19 1 0 1.366006 3.008180 0.470367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388926 0.000000 3 C 2.406389 2.754850 0.000000 4 C 1.411888 2.422564 1.397137 0.000000 5 H 1.092196 2.159685 3.393673 2.166616 0.000000 6 H 2.170978 3.403347 2.169573 1.085560 2.491763 7 H 3.402469 3.832347 1.091767 2.172013 4.303689 8 H 2.152758 1.092371 3.844164 3.413053 2.488708 9 S 2.749176 2.291543 2.948995 3.071930 3.411632 10 O 3.142923 2.958089 4.023438 3.714154 3.358035 11 O 2.939873 2.873965 1.952624 2.543707 3.791176 12 C 2.873223 2.504346 1.487382 2.499635 3.962240 13 C 2.484858 1.477588 2.513289 2.892387 3.463926 14 C 4.196748 3.771642 2.455532 3.674876 5.279453 15 H 4.904678 4.236531 3.466243 4.596069 5.971923 16 H 4.840971 4.639772 2.716016 4.034266 5.903530 17 C 3.667479 2.455492 3.778565 4.215350 4.524028 18 H 4.584066 3.462749 4.239347 4.918066 5.501457 19 H 4.033296 2.722334 4.648255 4.861437 4.700314 6 7 8 9 10 6 H 0.000000 7 H 2.525331 0.000000 8 H 4.305554 4.916109 0.000000 9 S 3.857947 3.644717 2.768673 0.000000 10 O 4.258799 4.699994 3.074807 1.430865 0.000000 11 O 3.235751 2.335182 3.721624 1.466053 2.610850 12 C 3.477196 2.208786 3.484311 3.075241 4.379694 13 C 3.975005 3.488327 2.194268 2.753302 3.890517 14 C 4.531082 2.677240 4.667765 4.144253 5.531585 15 H 5.511311 3.756484 4.967305 4.730199 6.128945 16 H 4.703586 2.488655 5.607153 4.775598 6.145060 17 C 5.291291 4.670652 2.664186 3.671874 4.752107 18 H 5.979395 4.970501 3.743147 4.436939 5.633686 19 H 5.916298 5.608878 2.476139 4.062888 4.901757 11 12 13 14 15 11 O 0.000000 12 C 2.453735 0.000000 13 C 2.899728 1.486992 0.000000 14 C 3.357178 1.340635 2.500192 0.000000 15 H 4.165833 2.138074 2.795169 1.081162 0.000000 16 H 3.716680 2.135827 3.497083 1.080938 1.802566 17 C 4.015840 2.494491 1.341779 2.984513 2.761566 18 H 4.567223 2.786610 2.139069 2.759672 2.162517 19 H 4.716218 3.491561 2.135145 4.063912 3.790094 16 17 18 19 16 H 0.000000 17 C 4.065383 0.000000 18 H 3.790881 1.079361 0.000000 19 H 5.144761 1.079430 1.798651 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 -0.599642 -0.299912 1.743431 2 6 0 -0.214840 0.866224 1.094457 3 6 0 0.671584 -1.558937 0.134224 4 6 0 -0.143949 -1.549033 1.268596 5 1 0 -1.346713 -0.271539 2.539655 6 1 0 -0.538605 -2.469320 1.687831 7 1 0 0.884163 -2.487911 -0.398478 8 1 0 -0.633472 1.825943 1.405843 9 16 0 -1.369279 0.346175 -0.815513 10 8 0 -2.733247 0.512750 -0.416493 11 8 0 -0.653827 -0.892789 -1.135529 12 6 0 1.544511 -0.392906 -0.166900 13 6 0 1.059972 0.914859 0.348966 14 6 0 2.675559 -0.554566 -0.868254 15 1 0 3.350851 0.254410 -1.110022 16 1 0 3.009506 -1.510213 -1.247257 17 6 0 1.716598 2.072017 0.175189 18 1 0 2.655005 2.156201 -0.351427 19 1 0 1.365549 3.017461 0.559990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5399376 0.9472511 0.8696463 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8778384050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998871 0.044411 0.003421 0.016527 Ang= 5.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.666741841229E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 1.0002 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 0.000817764 -0.000711907 -0.000307490 2 6 -0.000602629 -0.000359289 0.000578554 3 6 -0.005209533 -0.000522152 0.006901729 4 6 0.005071083 0.000645712 -0.006908626 5 1 0.000092345 0.000236291 -0.000189680 6 1 0.000463312 0.000203942 -0.000666632 7 1 -0.000647771 0.000165294 0.000299003 8 1 0.000084547 -0.000165611 0.000200813 9 16 -0.004139007 0.003659835 0.000036857 10 8 0.000406936 -0.000019296 -0.000287917 11 8 0.002630231 -0.003657088 0.000221041 12 6 0.000011724 -0.000325989 -0.000726730 13 6 0.000753324 0.001100795 0.000264956 14 6 0.000210501 0.000491742 0.000833244 15 1 -0.000119331 0.000057735 0.000165259 16 1 -0.000083314 0.000005328 -0.000077593 17 6 0.000334783 -0.000616722 -0.000372732 18 1 -0.000084468 -0.000159894 0.000022395 19 1 0.000009504 -0.000028726 0.000013551 ------------------------------------------------------------------- Cartesian Forces: Max 0.006908626 RMS 0.001908992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009175779 RMS 0.001348571 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 11 12 16 17 18 19 20 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.28882 0.00207 0.00575 0.01086 0.01123 Eigenvalues --- 0.01746 0.01857 0.01917 0.01976 0.02218 Eigenvalues --- 0.02608 0.03246 0.04092 0.04702 0.04870 Eigenvalues --- 0.06051 0.07125 0.07772 0.08434 0.08562 Eigenvalues --- 0.08975 0.09919 0.10416 0.10888 0.11058 Eigenvalues --- 0.11401 0.12919 0.13534 0.13639 0.14974 Eigenvalues --- 0.18465 0.21190 0.23824 0.25180 0.26180 Eigenvalues --- 0.26636 0.26698 0.26863 0.27444 0.27606 Eigenvalues --- 0.28048 0.32082 0.32941 0.37376 0.38709 Eigenvalues --- 0.43930 0.45313 0.54328 0.72910 0.75501 Eigenvalues --- 0.77018 Eigenvectors required to have negative eigenvalues: R8 A17 R1 R12 D15 1 0.64959 0.41731 -0.21431 -0.20847 -0.17479 D2 D26 D22 D28 D6 1 0.16627 0.15932 0.13905 -0.13506 -0.13474 RFO step: Lambda0=3.890127004D-05 Lambda=-4.88647318D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04132963 RMS(Int)= 0.00039711 Iteration 2 RMS(Cart)= 0.00068057 RMS(Int)= 0.00006851 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62469 -0.00072 0.00000 -0.00164 -0.00161 2.62308 R2 2.66808 -0.00047 0.00000 0.00105 0.00110 2.66919 R3 2.06395 -0.00019 0.00000 -0.00062 -0.00062 2.06333 R4 2.06428 -0.00013 0.00000 -0.00125 -0.00125 2.06303 R5 2.79224 -0.00007 0.00000 0.00118 0.00117 2.79340 R6 2.64021 -0.00918 0.00000 -0.01879 -0.01877 2.62144 R7 2.06314 -0.00041 0.00000 -0.00042 -0.00042 2.06272 R8 3.68993 0.00073 0.00000 -0.01072 -0.01072 3.67920 R9 2.81074 0.00066 0.00000 0.00239 0.00236 2.81310 R10 2.05141 -0.00061 0.00000 -0.00014 -0.00014 2.05127 R11 2.70394 -0.00046 0.00000 -0.00239 -0.00239 2.70156 R12 2.77044 0.00488 0.00000 0.01107 0.01107 2.78150 R13 2.81001 -0.00056 0.00000 0.00190 0.00184 2.81185 R14 2.53343 -0.00053 0.00000 -0.00140 -0.00140 2.53203 R15 2.53560 -0.00051 0.00000 -0.00093 -0.00093 2.53467 R16 2.04310 -0.00007 0.00000 -0.00010 -0.00010 2.04300 R17 2.04268 -0.00001 0.00000 -0.00017 -0.00017 2.04251 R18 2.03970 -0.00009 0.00000 -0.00014 -0.00014 2.03956 R19 2.03983 -0.00002 0.00000 -0.00021 -0.00021 2.03961 A1 2.09006 0.00025 0.00000 0.00042 0.00035 2.09041 A2 2.10403 -0.00035 0.00000 -0.00259 -0.00257 2.10147 A3 2.08165 0.00011 0.00000 0.00128 0.00131 2.08297 A4 2.09240 0.00046 0.00000 0.00062 0.00068 2.09308 A5 2.09718 -0.00104 0.00000 -0.00059 -0.00074 2.09644 A6 2.03258 0.00053 0.00000 0.00040 0.00048 2.03305 A7 2.11279 -0.00021 0.00000 0.00162 0.00167 2.11446 A8 1.70050 -0.00026 0.00000 -0.00068 -0.00063 1.69987 A9 2.09601 -0.00001 0.00000 -0.00625 -0.00641 2.08960 A10 1.67615 -0.00096 0.00000 -0.00700 -0.00702 1.66913 A11 2.04205 0.00010 0.00000 0.00315 0.00324 2.04528 A12 1.57007 0.00175 0.00000 0.01340 0.01340 1.58347 A13 2.05752 0.00125 0.00000 0.00389 0.00382 2.06134 A14 2.09763 0.00003 0.00000 -0.00087 -0.00083 2.09680 A15 2.11737 -0.00125 0.00000 -0.00336 -0.00332 2.11404 A16 2.24523 0.00009 0.00000 0.00012 0.00012 2.24534 A17 2.06874 0.00494 0.00000 0.01074 0.01074 2.07948 A18 2.01306 0.00057 0.00000 -0.00031 -0.00068 2.01238 A19 2.10194 0.00061 0.00000 0.00461 0.00470 2.10664 A20 2.16814 -0.00118 0.00000 -0.00412 -0.00402 2.16412 A21 2.01221 -0.00113 0.00000 -0.00079 -0.00107 2.01114 A22 2.11290 0.00167 0.00000 0.00686 0.00700 2.11990 A23 2.15804 -0.00054 0.00000 -0.00607 -0.00593 2.15211 A24 2.15761 -0.00022 0.00000 -0.00165 -0.00165 2.15596 A25 2.15398 0.00007 0.00000 0.00040 0.00040 2.15438 A26 1.97159 0.00015 0.00000 0.00125 0.00125 1.97284 A27 2.16026 -0.00021 0.00000 -0.00164 -0.00164 2.15862 A28 2.15320 0.00009 0.00000 0.00074 0.00074 2.15394 A29 1.96965 0.00011 0.00000 0.00091 0.00091 1.97056 D1 3.04995 -0.00005 0.00000 -0.00129 -0.00123 3.04872 D2 -0.47272 -0.00010 0.00000 0.00006 0.00015 -0.47257 D3 0.04003 -0.00016 0.00000 0.00641 0.00642 0.04645 D4 2.80055 -0.00021 0.00000 0.00776 0.00779 2.80835 D5 -0.01736 -0.00024 0.00000 0.01172 0.01173 -0.00563 D6 -3.00460 -0.00037 0.00000 0.01443 0.01441 -2.99020 D7 2.99426 -0.00016 0.00000 0.00383 0.00387 2.99812 D8 0.00701 -0.00029 0.00000 0.00655 0.00655 0.01356 D9 0.45952 -0.00040 0.00000 -0.03398 -0.03396 0.42555 D10 -2.67339 -0.00027 0.00000 -0.03401 -0.03402 -2.70741 D11 -3.05054 -0.00045 0.00000 -0.03261 -0.03258 -3.08312 D12 0.09973 -0.00032 0.00000 -0.03265 -0.03263 0.06710 D13 -2.91867 -0.00022 0.00000 0.00231 0.00226 -2.91642 D14 0.06673 0.00003 0.00000 -0.00020 -0.00021 0.06652 D15 -1.14413 -0.00159 0.00000 -0.00608 -0.00612 -1.15025 D16 1.84128 -0.00134 0.00000 -0.00859 -0.00858 1.83269 D17 0.50148 0.00031 0.00000 0.00809 0.00802 0.50949 D18 -2.79630 0.00056 0.00000 0.00558 0.00555 -2.79075 D19 0.91700 -0.00040 0.00000 -0.01775 -0.01782 0.89918 D20 3.05457 -0.00088 0.00000 -0.01778 -0.01777 3.03680 D21 -1.18381 -0.00063 0.00000 -0.01340 -0.01334 -1.19716 D22 -0.48249 -0.00023 0.00000 -0.04014 -0.04012 -0.52261 D23 2.66860 -0.00068 0.00000 -0.05940 -0.05942 2.60918 D24 2.92666 0.00032 0.00000 -0.03442 -0.03441 2.89225 D25 -0.20543 -0.00012 0.00000 -0.05368 -0.05372 -0.25915 D26 1.23793 0.00050 0.00000 -0.03362 -0.03364 1.20429 D27 -1.89416 0.00005 0.00000 -0.05288 -0.05294 -1.94711 D28 -1.87749 -0.00038 0.00000 0.02044 0.02044 -1.85705 D29 0.00681 -0.00028 0.00000 0.04971 0.04971 0.05653 D30 3.13947 -0.00040 0.00000 0.04982 0.04984 -3.09387 D31 3.13850 0.00020 0.00000 0.06985 0.06979 -3.07489 D32 -0.01203 0.00008 0.00000 0.06996 0.06992 0.05789 D33 -3.13358 0.00032 0.00000 0.01943 0.01943 -3.11415 D34 0.00282 0.00034 0.00000 0.02030 0.02030 0.02312 D35 0.01840 -0.00018 0.00000 -0.00165 -0.00165 0.01675 D36 -3.12839 -0.00016 0.00000 -0.00078 -0.00078 -3.12917 D37 3.12912 -0.00007 0.00000 0.00300 0.00301 3.13214 D38 0.00139 -0.00005 0.00000 0.00205 0.00206 0.00345 D39 -0.00304 0.00007 0.00000 0.00293 0.00292 -0.00011 D40 -3.13077 0.00009 0.00000 0.00198 0.00197 -3.12880 Item Value Threshold Converged? Maximum Force 0.009176 0.000450 NO RMS Force 0.001349 0.000300 NO Maximum Displacement 0.168410 0.001800 NO RMS Displacement 0.041296 0.001200 NO Predicted change in Energy=-2.337169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666672 -0.258747 1.679763 2 6 0 -0.251143 0.891444 1.023145 3 6 0 0.610072 -1.565692 0.121754 4 6 0 -0.227388 -1.522445 1.226800 5 1 0 -1.429732 -0.205187 2.458893 6 1 0 -0.655417 -2.429329 1.642289 7 1 0 0.812236 -2.504515 -0.397096 8 1 0 -0.656628 1.862016 1.315385 9 16 0 -1.391964 0.354122 -0.905234 10 8 0 -2.762256 0.527251 -0.536333 11 8 0 -0.666490 -0.895309 -1.186526 12 6 0 1.523946 -0.424120 -0.156929 13 6 0 1.035729 0.906518 0.295941 14 6 0 2.701353 -0.622987 -0.764774 15 1 0 3.410023 0.167986 -0.967135 16 1 0 3.042286 -1.592302 -1.100078 17 6 0 1.704346 2.049012 0.079806 18 1 0 2.649520 2.100442 -0.438717 19 1 0 1.357436 3.013661 0.417494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388075 0.000000 3 C 2.401160 2.755307 0.000000 4 C 1.412472 2.422581 1.387204 0.000000 5 H 1.091866 2.157091 3.387328 2.167683 0.000000 6 H 2.170935 3.402104 2.158554 1.085485 2.492632 7 H 3.397644 3.831501 1.091542 2.163866 4.297674 8 H 2.151862 1.091711 3.844277 3.412722 2.485685 9 S 2.753883 2.304091 2.957793 3.069741 3.410514 10 O 3.149659 2.978304 4.023193 3.706136 3.359087 11 O 2.936124 2.871872 1.946951 2.531847 3.787860 12 C 2.863493 2.504841 1.488630 2.487609 3.951540 13 C 2.484144 1.478206 2.514626 2.891681 3.463054 14 C 4.177562 3.769270 2.459285 3.654165 5.256658 15 H 4.879304 4.229509 3.468580 4.571834 5.941393 16 H 4.823096 4.639370 2.721994 4.013728 5.881267 17 C 3.675234 2.460445 3.776941 4.219301 4.534745 18 H 4.588122 3.465915 4.232495 4.916895 5.509298 19 H 4.049567 2.730960 4.649353 4.872668 4.721927 6 7 8 9 10 6 H 0.000000 7 H 2.513712 0.000000 8 H 4.303779 4.914951 0.000000 9 S 3.844473 3.645340 2.783095 0.000000 10 O 4.233973 4.689135 3.105499 1.429602 0.000000 11 O 3.218001 2.323655 3.723238 1.471909 2.615084 12 C 3.465209 2.211844 3.485546 3.109366 4.406879 13 C 3.974984 3.487892 2.194611 2.764355 3.906560 14 C 4.508296 2.691486 4.666727 4.210667 5.588046 15 H 5.484791 3.770371 4.961581 4.805992 6.197716 16 H 4.679123 2.509868 5.607918 4.846556 6.205080 17 C 5.297676 4.664537 2.671296 3.664709 4.758772 18 H 5.980971 4.958122 3.750245 4.427287 5.636646 19 H 5.931091 5.604557 2.487760 4.047464 4.905495 11 12 13 14 15 11 O 0.000000 12 C 2.465786 0.000000 13 C 2.888224 1.487966 0.000000 14 C 3.405056 1.339892 2.497760 0.000000 15 H 4.218612 2.136424 2.788917 1.081111 0.000000 16 H 3.774691 2.135307 3.495603 1.080850 1.803197 17 C 3.986664 2.490977 1.341289 2.974377 2.746575 18 H 4.530967 2.778441 2.137639 2.743367 2.142889 19 H 4.684997 3.489415 2.135022 4.053279 3.772024 16 17 18 19 16 H 0.000000 17 C 4.054797 0.000000 18 H 3.772005 1.079289 0.000000 19 H 5.133871 1.079317 1.799040 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 -0.575264 -0.350956 1.733871 2 6 0 -0.204740 0.837288 1.119429 3 6 0 0.676298 -1.555957 0.076422 4 6 0 -0.125437 -1.582368 1.208172 5 1 0 -1.313475 -0.350298 2.538368 6 1 0 -0.521235 -2.516690 1.593742 7 1 0 0.880449 -2.465023 -0.492249 8 1 0 -0.620086 1.784167 1.469772 9 16 0 -1.396627 0.365468 -0.795155 10 8 0 -2.757406 0.491384 -0.375410 11 8 0 -0.655518 -0.853443 -1.157823 12 6 0 1.557283 -0.383036 -0.176839 13 6 0 1.057198 0.914166 0.353469 14 6 0 2.718060 -0.527749 -0.830264 15 1 0 3.403584 0.287019 -1.017378 16 1 0 3.067473 -1.472777 -1.221504 17 6 0 1.695124 2.079760 0.170444 18 1 0 2.621674 2.175805 -0.374667 19 1 0 1.339911 3.019886 0.564033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5564601 0.9413063 0.8598044 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7333119737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.011188 -0.002240 -0.003540 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644780918378E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0002 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 -0.000145431 0.000178070 -0.000369020 2 6 0.000342330 -0.000147570 0.000303834 3 6 0.000970992 -0.000040665 -0.000458174 4 6 -0.000580469 0.000069203 0.000730473 5 1 0.000062444 -0.000019065 0.000110080 6 1 -0.000060073 -0.000016845 0.000068999 7 1 -0.000015805 0.000025080 -0.000153882 8 1 -0.000038781 -0.000007332 -0.000048441 9 16 0.000463072 -0.000529506 -0.000211439 10 8 -0.000089325 -0.000029604 0.000006865 11 8 -0.000457517 0.000592428 0.000064862 12 6 -0.000401202 0.000037895 -0.000350641 13 6 -0.000067251 -0.000106824 0.000196324 14 6 0.000111951 -0.000183193 0.000194705 15 1 -0.000006091 0.000027597 -0.000050951 16 1 0.000006789 -0.000004171 0.000017585 17 6 -0.000113302 0.000156771 -0.000043535 18 1 0.000017675 0.000002164 -0.000013686 19 1 -0.000000006 -0.000004434 0.000006042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970992 RMS 0.000267671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942477 RMS 0.000148698 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 12 16 17 18 19 20 21 22 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.28004 0.00081 0.00833 0.01032 0.01132 Eigenvalues --- 0.01756 0.01819 0.01913 0.01974 0.02209 Eigenvalues --- 0.02614 0.03278 0.04128 0.04702 0.04870 Eigenvalues --- 0.06072 0.07156 0.07770 0.08434 0.08558 Eigenvalues --- 0.08900 0.09933 0.10423 0.10889 0.11059 Eigenvalues --- 0.11437 0.12939 0.13564 0.13650 0.15016 Eigenvalues --- 0.18537 0.21242 0.23872 0.25203 0.26184 Eigenvalues --- 0.26636 0.26699 0.26880 0.27445 0.27608 Eigenvalues --- 0.28047 0.32232 0.32994 0.37529 0.38790 Eigenvalues --- 0.43956 0.45901 0.54504 0.73006 0.75508 Eigenvalues --- 0.77028 Eigenvectors required to have negative eigenvalues: R8 A17 R1 R12 D15 1 0.66117 0.40937 -0.21734 -0.20834 -0.17651 D2 D26 D22 D28 D16 1 0.16195 0.15639 0.13794 -0.12417 -0.12265 RFO step: Lambda0=6.378451287D-07 Lambda=-4.50721685D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04379133 RMS(Int)= 0.00044588 Iteration 2 RMS(Cart)= 0.00079084 RMS(Int)= 0.00006897 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00006897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62308 -0.00019 0.00000 -0.00119 -0.00116 2.62192 R2 2.66919 -0.00005 0.00000 -0.00079 -0.00073 2.66846 R3 2.06333 0.00003 0.00000 0.00049 0.00049 2.06382 R4 2.06303 -0.00001 0.00000 -0.00012 -0.00012 2.06291 R5 2.79340 -0.00013 0.00000 -0.00193 -0.00196 2.79145 R6 2.62144 0.00094 0.00000 0.00692 0.00694 2.62838 R7 2.06272 0.00005 0.00000 -0.00032 -0.00032 2.06240 R8 3.67920 0.00016 0.00000 -0.01025 -0.01025 3.66895 R9 2.81310 -0.00021 0.00000 -0.00078 -0.00080 2.81230 R10 2.05127 0.00006 0.00000 -0.00026 -0.00026 2.05101 R11 2.70156 0.00008 0.00000 0.00018 0.00018 2.70173 R12 2.78150 -0.00070 0.00000 -0.00326 -0.00326 2.77824 R13 2.81185 0.00012 0.00000 0.00013 0.00007 2.81192 R14 2.53203 0.00005 0.00000 -0.00031 -0.00031 2.53172 R15 2.53467 0.00009 0.00000 0.00037 0.00037 2.53503 R16 2.04300 0.00003 0.00000 0.00030 0.00030 2.04330 R17 2.04251 0.00000 0.00000 -0.00009 -0.00009 2.04242 R18 2.03956 0.00002 0.00000 0.00008 0.00008 2.03964 R19 2.03961 0.00000 0.00000 -0.00016 -0.00016 2.03945 A1 2.09041 0.00004 0.00000 0.00199 0.00192 2.09234 A2 2.10147 0.00002 0.00000 -0.00016 -0.00014 2.10133 A3 2.08297 -0.00004 0.00000 -0.00122 -0.00119 2.08178 A4 2.09308 -0.00007 0.00000 -0.00092 -0.00088 2.09220 A5 2.09644 0.00016 0.00000 0.00563 0.00543 2.10187 A6 2.03305 -0.00006 0.00000 -0.00041 -0.00034 2.03272 A7 2.11446 0.00010 0.00000 0.00330 0.00335 2.11782 A8 1.69987 0.00007 0.00000 0.00076 0.00078 1.70066 A9 2.08960 -0.00008 0.00000 -0.00653 -0.00665 2.08294 A10 1.66913 -0.00010 0.00000 -0.00746 -0.00747 1.66166 A11 2.04528 0.00000 0.00000 0.00219 0.00226 2.04754 A12 1.58347 -0.00005 0.00000 0.01052 0.01053 1.59400 A13 2.06134 -0.00011 0.00000 -0.00218 -0.00225 2.05909 A14 2.09680 -0.00001 0.00000 0.00110 0.00114 2.09794 A15 2.11404 0.00012 0.00000 0.00127 0.00131 2.11535 A16 2.24534 -0.00011 0.00000 0.00023 0.00023 2.24557 A17 2.07948 0.00018 0.00000 0.00293 0.00293 2.08241 A18 2.01238 0.00001 0.00000 0.00034 -0.00007 2.01231 A19 2.10664 -0.00016 0.00000 -0.00241 -0.00238 2.10426 A20 2.16412 0.00015 0.00000 0.00182 0.00185 2.16597 A21 2.01114 0.00006 0.00000 -0.00080 -0.00111 2.01003 A22 2.11990 -0.00019 0.00000 0.00070 0.00084 2.12074 A23 2.15211 0.00013 0.00000 0.00017 0.00031 2.15241 A24 2.15596 0.00000 0.00000 -0.00059 -0.00059 2.15537 A25 2.15438 0.00000 0.00000 0.00046 0.00045 2.15483 A26 1.97284 0.00000 0.00000 0.00015 0.00014 1.97298 A27 2.15862 0.00000 0.00000 -0.00047 -0.00047 2.15815 A28 2.15394 -0.00001 0.00000 0.00012 0.00012 2.15406 A29 1.97056 0.00000 0.00000 0.00034 0.00034 1.97090 D1 3.04872 0.00002 0.00000 -0.00156 -0.00150 3.04722 D2 -0.47257 0.00009 0.00000 0.01128 0.01135 -0.46122 D3 0.04645 -0.00009 0.00000 -0.00652 -0.00650 0.03995 D4 2.80835 -0.00001 0.00000 0.00632 0.00635 2.81470 D5 -0.00563 -0.00003 0.00000 0.00395 0.00395 -0.00168 D6 -2.99020 -0.00007 0.00000 0.00245 0.00243 -2.98776 D7 2.99812 0.00008 0.00000 0.00894 0.00897 3.00709 D8 0.01356 0.00004 0.00000 0.00744 0.00745 0.02101 D9 0.42555 -0.00004 0.00000 -0.04050 -0.04048 0.38507 D10 -2.70741 -0.00004 0.00000 -0.04900 -0.04898 -2.75639 D11 -3.08312 0.00003 0.00000 -0.02825 -0.02822 -3.11134 D12 0.06710 0.00003 0.00000 -0.03675 -0.03673 0.03038 D13 -2.91642 0.00001 0.00000 0.00436 0.00434 -2.91208 D14 0.06652 0.00003 0.00000 0.00585 0.00585 0.07238 D15 -1.15025 -0.00004 0.00000 -0.00325 -0.00326 -1.15351 D16 1.83269 -0.00001 0.00000 -0.00175 -0.00174 1.83095 D17 0.50949 -0.00007 0.00000 0.00827 0.00822 0.51772 D18 -2.79075 -0.00005 0.00000 0.00977 0.00974 -2.78101 D19 0.89918 -0.00004 0.00000 -0.00354 -0.00359 0.89559 D20 3.03680 0.00006 0.00000 -0.00162 -0.00160 3.03520 D21 -1.19716 0.00005 0.00000 0.00134 0.00138 -1.19578 D22 -0.52261 0.00009 0.00000 -0.03816 -0.03815 -0.56075 D23 2.60918 0.00001 0.00000 -0.06524 -0.06519 2.54398 D24 2.89225 -0.00001 0.00000 -0.03465 -0.03466 2.85758 D25 -0.25915 -0.00009 0.00000 -0.06173 -0.06171 -0.32086 D26 1.20429 0.00013 0.00000 -0.03186 -0.03189 1.17240 D27 -1.94711 0.00005 0.00000 -0.05894 -0.05894 -2.00605 D28 -1.85705 -0.00003 0.00000 0.00463 0.00463 -1.85242 D29 0.05653 0.00006 0.00000 0.05207 0.05206 0.10859 D30 -3.09387 0.00006 0.00000 0.06075 0.06074 -3.03313 D31 -3.07489 0.00015 0.00000 0.08019 0.08022 -2.99468 D32 0.05789 0.00015 0.00000 0.08886 0.08890 0.14679 D33 -3.11415 0.00000 0.00000 0.01323 0.01324 -3.10092 D34 0.02312 0.00003 0.00000 0.01747 0.01748 0.04059 D35 0.01675 -0.00009 0.00000 -0.01631 -0.01631 0.00043 D36 -3.12917 -0.00006 0.00000 -0.01207 -0.01207 -3.14124 D37 3.13214 0.00000 0.00000 0.00890 0.00890 3.14104 D38 0.00345 0.00001 0.00000 0.00961 0.00962 0.01307 D39 -0.00011 0.00000 0.00000 -0.00029 -0.00030 -0.00041 D40 -3.12880 0.00000 0.00000 0.00042 0.00041 -3.12838 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.159128 0.001800 NO RMS Displacement 0.043774 0.001200 NO Predicted change in Energy=-2.313001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653635 -0.271846 1.683901 2 6 0 -0.237221 0.885323 1.041557 3 6 0 0.599037 -1.562842 0.091599 4 6 0 -0.231015 -1.532066 1.207220 5 1 0 -1.403787 -0.224662 2.476232 6 1 0 -0.663021 -2.441795 1.611866 7 1 0 0.787583 -2.491259 -0.450242 8 1 0 -0.633305 1.853349 1.354176 9 16 0 -1.399636 0.379155 -0.888130 10 8 0 -2.766360 0.549768 -0.504744 11 8 0 -0.679677 -0.866025 -1.192479 12 6 0 1.524565 -0.425013 -0.160406 13 6 0 1.031918 0.906218 0.285992 14 6 0 2.727157 -0.634424 -0.712490 15 1 0 3.450423 0.151054 -0.882928 16 1 0 3.074488 -1.606265 -1.033448 17 6 0 1.677683 2.054223 0.031736 18 1 0 2.606149 2.109606 -0.515843 19 1 0 1.327911 3.019321 0.364880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387461 0.000000 3 C 2.402350 2.755950 0.000000 4 C 1.412086 2.423067 1.390879 0.000000 5 H 1.092127 2.156672 3.389469 2.166816 0.000000 6 H 2.171164 3.402392 2.162537 1.085346 2.492296 7 H 3.399628 3.831056 1.091375 2.169049 4.301605 8 H 2.150718 1.091644 3.844883 3.412400 2.484106 9 S 2.756023 2.308918 2.953966 3.067398 3.418120 10 O 3.151004 2.983318 4.018040 3.700382 3.367873 11 O 2.937224 2.872960 1.941525 2.530506 3.794090 12 C 2.858230 2.503115 1.488207 2.485563 3.945534 13 C 2.486578 1.477169 2.514245 2.896358 3.465357 14 C 4.159796 3.764817 2.457114 3.638932 5.234553 15 H 4.859089 4.223922 3.466632 4.555721 5.915105 16 H 4.802454 4.634768 2.719462 3.994052 5.855051 17 C 3.684466 2.460269 3.774946 4.229227 4.545804 18 H 4.597432 3.465417 4.228990 4.927496 5.520951 19 H 4.061788 2.731570 4.647812 4.884149 4.737447 6 7 8 9 10 6 H 0.000000 7 H 2.521704 0.000000 8 H 4.302970 4.914312 0.000000 9 S 3.840617 3.635236 2.790779 0.000000 10 O 4.225343 4.677748 3.115258 1.429696 0.000000 11 O 3.216781 2.311959 3.725935 1.470183 2.613751 12 C 3.463220 2.212808 3.484436 3.118848 4.413706 13 C 3.979944 3.484908 2.193408 2.751147 3.896054 14 C 4.490270 2.697880 4.663992 4.253070 5.623539 15 H 5.465097 3.776209 4.957749 4.855423 6.241025 16 H 4.654544 2.520572 5.605123 4.897019 6.248481 17 C 5.309415 4.656822 2.670180 3.622416 4.722363 18 H 5.994153 4.947671 3.749226 4.379426 5.594378 19 H 5.944962 5.596683 2.486878 3.997502 4.859835 11 12 13 14 15 11 O 0.000000 12 C 2.473529 0.000000 13 C 2.873374 1.488001 0.000000 14 C 3.448267 1.339730 2.498875 0.000000 15 H 4.264739 2.136077 2.790307 1.081267 0.000000 16 H 3.829753 2.135374 3.496510 1.080800 1.803372 17 C 3.947619 2.491381 1.341483 2.980619 2.757040 18 H 4.484291 2.778571 2.137589 2.753728 2.164135 19 H 4.642380 3.489704 2.135191 4.058136 3.780085 16 17 18 19 16 H 0.000000 17 C 4.060154 0.000000 18 H 3.780867 1.079332 0.000000 19 H 5.138278 1.079231 1.799207 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 -0.560357 -0.425630 1.720704 2 6 0 -0.204452 0.790254 1.155013 3 6 0 0.689724 -1.548708 0.003940 4 6 0 -0.107551 -1.630832 1.140669 5 1 0 -1.287957 -0.464751 2.534221 6 1 0 -0.494843 -2.583312 1.488177 7 1 0 0.895001 -2.427260 -0.610149 8 1 0 -0.625229 1.717250 1.549109 9 16 0 -1.404711 0.383273 -0.774973 10 8 0 -2.764697 0.473907 -0.343404 11 8 0 -0.650323 -0.808373 -1.190086 12 6 0 1.566426 -0.361521 -0.187742 13 6 0 1.040252 0.914036 0.369253 14 6 0 2.758844 -0.484649 -0.785951 15 1 0 3.448420 0.337813 -0.917024 16 1 0 3.130811 -1.416669 -1.187334 17 6 0 1.637063 2.101017 0.183599 18 1 0 2.546382 2.231156 -0.383111 19 1 0 1.263259 3.025334 0.596695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5645039 0.9430525 0.8563713 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7677522029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.015612 -0.000025 -0.006139 Ang= -1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.647473413710E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0002 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 0.000078863 -0.000499643 0.000345131 2 6 -0.000271112 0.000298605 -0.000233287 3 6 -0.001814244 0.000016836 0.001483994 4 6 0.001194935 -0.000008461 -0.001757105 5 1 0.000004360 0.000034149 -0.000050071 6 1 0.000064281 0.000067075 -0.000152996 7 1 0.000073333 -0.000037125 0.000243038 8 1 -0.000055276 0.000036601 -0.000023164 9 16 -0.000808577 0.000822766 0.000287878 10 8 0.000171460 0.000013451 -0.000069714 11 8 0.000616063 -0.000825732 -0.000149171 12 6 0.000591288 -0.000143727 0.000861927 13 6 0.000159570 0.000077596 -0.000337545 14 6 -0.000177148 0.000309762 -0.000569898 15 1 0.000007290 -0.000040950 0.000052094 16 1 0.000008530 0.000000381 0.000008048 17 6 0.000190324 -0.000137483 0.000056857 18 1 -0.000034493 0.000012327 0.000004360 19 1 0.000000552 0.000003573 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814244 RMS 0.000513239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002173624 RMS 0.000287141 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 13 15 16 17 18 19 20 21 22 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.26806 0.00195 0.00518 0.01118 0.01183 Eigenvalues --- 0.01732 0.01813 0.01845 0.01954 0.02190 Eigenvalues --- 0.02596 0.03214 0.04101 0.04703 0.04869 Eigenvalues --- 0.06084 0.07182 0.07731 0.08434 0.08558 Eigenvalues --- 0.08940 0.09932 0.10420 0.10887 0.11060 Eigenvalues --- 0.11379 0.12939 0.13574 0.13649 0.15035 Eigenvalues --- 0.18279 0.21266 0.23923 0.25191 0.26184 Eigenvalues --- 0.26636 0.26699 0.26888 0.27445 0.27609 Eigenvalues --- 0.28046 0.32306 0.32985 0.37608 0.38872 Eigenvalues --- 0.44077 0.46276 0.54521 0.73052 0.75512 Eigenvalues --- 0.77031 Eigenvectors required to have negative eigenvalues: R8 A17 R1 R12 D15 1 0.65400 0.40784 -0.21676 -0.20811 -0.17261 D2 D26 D28 D22 D6 1 0.16242 0.15897 -0.14757 0.14661 -0.13575 RFO step: Lambda0=1.131399598D-07 Lambda=-6.78766928D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02905735 RMS(Int)= 0.00020080 Iteration 2 RMS(Cart)= 0.00035475 RMS(Int)= 0.00002919 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62192 0.00034 0.00000 0.00084 0.00086 2.62278 R2 2.66846 -0.00005 0.00000 0.00045 0.00047 2.66893 R3 2.06382 -0.00004 0.00000 -0.00031 -0.00031 2.06351 R4 2.06291 0.00005 0.00000 0.00006 0.00006 2.06297 R5 2.79145 0.00018 0.00000 0.00137 0.00136 2.79280 R6 2.62838 -0.00217 0.00000 -0.00484 -0.00483 2.62355 R7 2.06240 -0.00008 0.00000 0.00026 0.00026 2.06266 R8 3.66895 -0.00003 0.00000 0.00581 0.00581 3.67476 R9 2.81230 0.00034 0.00000 0.00051 0.00051 2.81281 R10 2.05101 -0.00014 0.00000 0.00021 0.00021 2.05121 R11 2.70173 -0.00018 0.00000 -0.00013 -0.00013 2.70160 R12 2.77824 0.00107 0.00000 0.00204 0.00204 2.78028 R13 2.81192 -0.00019 0.00000 0.00003 0.00001 2.81192 R14 2.53172 0.00002 0.00000 0.00025 0.00025 2.53197 R15 2.53503 -0.00004 0.00000 -0.00018 -0.00018 2.53485 R16 2.04330 -0.00003 0.00000 -0.00019 -0.00019 2.04311 R17 2.04242 0.00000 0.00000 0.00006 0.00006 2.04248 R18 2.03964 -0.00003 0.00000 -0.00004 -0.00004 2.03960 R19 2.03945 0.00000 0.00000 0.00010 0.00010 2.03955 A1 2.09234 -0.00006 0.00000 -0.00124 -0.00127 2.09107 A2 2.10133 -0.00001 0.00000 0.00029 0.00030 2.10163 A3 2.08178 0.00006 0.00000 0.00065 0.00067 2.08245 A4 2.09220 0.00014 0.00000 0.00080 0.00082 2.09302 A5 2.10187 -0.00027 0.00000 -0.00343 -0.00351 2.09836 A6 2.03272 0.00012 0.00000 0.00046 0.00049 2.03321 A7 2.11782 -0.00016 0.00000 -0.00199 -0.00197 2.11584 A8 1.70066 -0.00006 0.00000 -0.00003 -0.00002 1.70064 A9 2.08294 0.00022 0.00000 0.00464 0.00459 2.08753 A10 1.66166 0.00007 0.00000 0.00482 0.00482 1.66648 A11 2.04754 -0.00009 0.00000 -0.00193 -0.00191 2.04564 A12 1.59400 0.00010 0.00000 -0.00747 -0.00747 1.58653 A13 2.05909 0.00025 0.00000 0.00157 0.00154 2.06063 A14 2.09794 -0.00003 0.00000 -0.00111 -0.00110 2.09684 A15 2.11535 -0.00023 0.00000 -0.00068 -0.00066 2.11469 A16 2.24557 0.00009 0.00000 -0.00025 -0.00025 2.24532 A17 2.08241 0.00019 0.00000 -0.00211 -0.00211 2.08031 A18 2.01231 0.00000 0.00000 0.00025 0.00008 2.01239 A19 2.10426 0.00024 0.00000 0.00164 0.00164 2.10590 A20 2.16597 -0.00024 0.00000 -0.00121 -0.00121 2.16476 A21 2.01003 -0.00020 0.00000 0.00094 0.00082 2.01085 A22 2.12074 0.00027 0.00000 -0.00100 -0.00095 2.11979 A23 2.15241 -0.00007 0.00000 0.00006 0.00012 2.15253 A24 2.15537 0.00001 0.00000 0.00044 0.00044 2.15581 A25 2.15483 0.00000 0.00000 -0.00033 -0.00033 2.15450 A26 1.97298 -0.00001 0.00000 -0.00012 -0.00012 1.97287 A27 2.15815 0.00002 0.00000 0.00034 0.00034 2.15850 A28 2.15406 -0.00001 0.00000 -0.00012 -0.00012 2.15394 A29 1.97090 -0.00001 0.00000 -0.00022 -0.00022 1.97068 D1 3.04722 -0.00010 0.00000 -0.00087 -0.00084 3.04637 D2 -0.46122 -0.00009 0.00000 -0.00757 -0.00754 -0.46876 D3 0.03995 -0.00001 0.00000 0.00166 0.00167 0.04162 D4 2.81470 0.00000 0.00000 -0.00504 -0.00503 2.80967 D5 -0.00168 0.00005 0.00000 -0.00197 -0.00197 -0.00365 D6 -2.98776 0.00007 0.00000 -0.00033 -0.00034 -2.98811 D7 3.00709 -0.00005 0.00000 -0.00450 -0.00448 3.00261 D8 0.02101 -0.00003 0.00000 -0.00286 -0.00285 0.01815 D9 0.38507 -0.00004 0.00000 0.02608 0.02609 0.41116 D10 -2.75639 -0.00005 0.00000 0.03138 0.03138 -2.72501 D11 -3.11134 -0.00002 0.00000 0.01970 0.01971 -3.09163 D12 0.03038 -0.00004 0.00000 0.02500 0.02501 0.05539 D13 -2.91208 -0.00005 0.00000 -0.00334 -0.00335 -2.91543 D14 0.07238 -0.00006 0.00000 -0.00504 -0.00503 0.06734 D15 -1.15351 -0.00005 0.00000 0.00191 0.00191 -1.15160 D16 1.83095 -0.00005 0.00000 0.00022 0.00022 1.83118 D17 0.51772 0.00007 0.00000 -0.00592 -0.00594 0.51178 D18 -2.78101 0.00007 0.00000 -0.00761 -0.00762 -2.78863 D19 0.89559 0.00006 0.00000 0.00109 0.00107 0.89666 D20 3.03520 -0.00011 0.00000 0.00006 0.00007 3.03527 D21 -1.19578 -0.00018 0.00000 -0.00239 -0.00237 -1.19815 D22 -0.56075 -0.00011 0.00000 0.02503 0.02503 -0.53572 D23 2.54398 0.00006 0.00000 0.04475 0.04477 2.58876 D24 2.85758 0.00002 0.00000 0.02262 0.02261 2.88019 D25 -0.32086 0.00019 0.00000 0.04234 0.04235 -0.27851 D26 1.17240 -0.00010 0.00000 0.02124 0.02122 1.19362 D27 -2.00605 0.00007 0.00000 0.04096 0.04096 -1.96509 D28 -1.85242 -0.00005 0.00000 -0.00162 -0.00162 -1.85404 D29 0.10859 -0.00011 0.00000 -0.03372 -0.03372 0.07487 D30 -3.03313 -0.00010 0.00000 -0.03913 -0.03913 -3.07226 D31 -2.99468 -0.00030 0.00000 -0.05430 -0.05429 -3.04896 D32 0.14679 -0.00029 0.00000 -0.05971 -0.05969 0.08709 D33 -3.10092 -0.00005 0.00000 -0.00995 -0.00995 -3.11087 D34 0.04059 -0.00011 0.00000 -0.01321 -0.01321 0.02738 D35 0.00043 0.00015 0.00000 0.01162 0.01162 0.01205 D36 -3.14124 0.00009 0.00000 0.00837 0.00836 -3.13288 D37 3.14104 0.00002 0.00000 -0.00567 -0.00567 3.13537 D38 0.01307 0.00001 0.00000 -0.00610 -0.00610 0.00697 D39 -0.00041 0.00001 0.00000 0.00007 0.00007 -0.00035 D40 -3.12838 -0.00001 0.00000 -0.00036 -0.00037 -3.12875 Item Value Threshold Converged? Maximum Force 0.002174 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.107687 0.001800 NO RMS Displacement 0.029062 0.001200 NO Predicted change in Energy=-3.456004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662433 -0.263168 1.681579 2 6 0 -0.246241 0.889492 1.030070 3 6 0 0.606163 -1.564821 0.112023 4 6 0 -0.229260 -1.525765 1.220168 5 1 0 -1.420533 -0.211802 2.465820 6 1 0 -0.659991 -2.433391 1.631141 7 1 0 0.803952 -2.500045 -0.414885 8 1 0 -0.649341 1.859226 1.328203 9 16 0 -1.393585 0.362643 -0.899352 10 8 0 -2.762836 0.533841 -0.525625 11 8 0 -0.669230 -0.884788 -1.188896 12 6 0 1.524403 -0.424687 -0.157209 13 6 0 1.034676 0.906307 0.293104 14 6 0 2.710066 -0.627020 -0.747547 15 1 0 3.423632 0.162120 -0.939914 16 1 0 3.053094 -1.597234 -1.078025 17 6 0 1.695156 2.051015 0.063486 18 1 0 2.634642 2.104146 -0.465144 19 1 0 1.346922 3.015752 0.399451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387914 0.000000 3 C 2.401488 2.755550 0.000000 4 C 1.412335 2.422785 1.388323 0.000000 5 H 1.091965 2.157125 3.387996 2.167320 0.000000 6 H 2.170810 3.402062 2.159925 1.085455 2.492101 7 H 3.398392 3.831418 1.091511 2.165675 4.299168 8 H 2.151651 1.091676 3.844409 3.412667 2.485572 9 S 2.754528 2.305783 2.955841 3.068241 3.413956 10 O 3.149392 2.979920 4.020092 3.702537 3.362515 11 O 2.937020 2.872421 1.944599 2.531406 3.791348 12 C 2.861728 2.504373 1.488475 2.486941 3.949462 13 C 2.485098 1.477888 2.514535 2.893433 3.463945 14 C 4.172145 3.768220 2.458605 3.649559 5.249760 15 H 4.873297 4.228224 3.468001 4.567114 5.933361 16 H 4.816668 4.638263 2.721165 4.007574 5.872955 17 C 3.678572 2.460171 3.776577 4.223108 4.538619 18 H 4.591656 3.465623 4.231923 4.921226 5.513493 19 H 4.053724 2.730720 4.648978 4.876812 4.727134 6 7 8 9 10 6 H 0.000000 7 H 2.516703 0.000000 8 H 4.303306 4.914637 0.000000 9 S 3.841791 3.641272 2.784898 0.000000 10 O 4.228246 4.683877 3.108084 1.429625 0.000000 11 O 3.217276 2.319141 3.723680 1.471262 2.614503 12 C 3.464775 2.211912 3.485380 3.112125 4.408507 13 C 3.976911 3.486791 2.194401 2.759344 3.902583 14 C 4.503156 2.692983 4.666451 4.224030 5.599063 15 H 5.479322 3.771671 4.961213 4.821560 6.211458 16 H 4.671803 2.512661 5.607590 4.862716 6.218656 17 C 5.302278 4.662106 2.670759 3.649380 4.745794 18 H 5.986506 4.955051 3.749749 4.409987 5.621591 19 H 5.936154 5.601962 2.487006 4.029424 4.889352 11 12 13 14 15 11 O 0.000000 12 C 2.467407 0.000000 13 C 2.882298 1.488006 0.000000 14 C 3.417729 1.339863 2.498195 0.000000 15 H 4.231965 2.136361 2.789491 1.081167 0.000000 16 H 3.791513 2.135337 3.495958 1.080833 1.803247 17 C 3.972118 2.491378 1.341385 2.976523 2.749976 18 H 4.513659 2.778930 2.137674 2.746763 2.149274 19 H 4.669254 3.489698 2.135080 4.055065 3.774897 16 17 18 19 16 H 0.000000 17 C 4.056694 0.000000 18 H 3.775042 1.079309 0.000000 19 H 5.135524 1.079285 1.799104 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 -0.571538 -0.376691 1.729689 2 6 0 -0.205070 0.821327 1.132397 3 6 0 0.679977 -1.554065 0.051998 4 6 0 -0.121229 -1.599438 1.184893 5 1 0 -1.305886 -0.389620 2.537744 6 1 0 -0.515903 -2.539862 1.556442 7 1 0 0.884788 -2.452756 -0.532641 8 1 0 -0.623027 1.761696 1.496778 9 16 0 -1.398319 0.372248 -0.788833 10 8 0 -2.759143 0.485363 -0.365523 11 8 0 -0.652089 -0.837107 -1.169900 12 6 0 1.560318 -0.376353 -0.179415 13 6 0 1.051428 0.913755 0.359856 14 6 0 2.731737 -0.513401 -0.815203 15 1 0 3.418821 0.304185 -0.983698 16 1 0 3.088675 -1.454064 -1.210107 17 6 0 1.675335 2.086875 0.175889 18 1 0 2.596252 2.194722 -0.376549 19 1 0 1.313504 3.021625 0.576112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589675 0.9421745 0.8589664 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7596807390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010162 0.000249 0.004160 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644069838279E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0002 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 -0.000011334 0.000000590 -0.000086313 2 6 0.000061973 -0.000086750 0.000035943 3 6 0.000135440 -0.000048236 0.000103262 4 6 -0.000071779 0.000050273 -0.000019352 5 1 0.000016979 0.000016923 0.000013590 6 1 0.000023858 -0.000004851 0.000004721 7 1 -0.000005647 -0.000011845 0.000000952 8 1 0.000007794 0.000002000 0.000020882 9 16 -0.000016712 0.000003383 -0.000058399 10 8 -0.000020872 -0.000005524 -0.000021386 11 8 -0.000095817 0.000034629 -0.000010088 12 6 -0.000037840 0.000066376 -0.000048012 13 6 0.000001597 -0.000011789 0.000076356 14 6 0.000010955 -0.000018908 0.000009322 15 1 -0.000004770 0.000002808 -0.000009896 16 1 0.000002662 -0.000000270 0.000004517 17 6 0.000004959 0.000009331 -0.000015140 18 1 -0.000002751 0.000002628 -0.000002852 19 1 0.000001306 -0.000000767 0.000001893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135440 RMS 0.000040172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292833 RMS 0.000043222 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 15 16 17 18 19 20 21 22 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26834 0.00188 0.00920 0.01091 0.01164 Eigenvalues --- 0.01747 0.01820 0.01855 0.01953 0.02177 Eigenvalues --- 0.02585 0.03249 0.04128 0.04703 0.04869 Eigenvalues --- 0.06079 0.07187 0.07756 0.08434 0.08558 Eigenvalues --- 0.08942 0.09942 0.10428 0.10889 0.11062 Eigenvalues --- 0.11416 0.12930 0.13597 0.13644 0.15062 Eigenvalues --- 0.18537 0.21259 0.23902 0.25205 0.26187 Eigenvalues --- 0.26636 0.26700 0.26895 0.27445 0.27609 Eigenvalues --- 0.28048 0.32376 0.32987 0.37662 0.38924 Eigenvalues --- 0.44150 0.46896 0.54692 0.73114 0.75511 Eigenvalues --- 0.77037 Eigenvectors required to have negative eigenvalues: R8 A17 R1 R12 D15 1 0.67049 0.39658 -0.21581 -0.20710 -0.17991 D26 D2 D22 D16 D28 1 0.15620 0.15276 0.14413 -0.12705 -0.12086 RFO step: Lambda0=3.752146389D-07 Lambda=-5.62575156D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146471 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62278 -0.00007 0.00000 0.00022 0.00022 2.62299 R2 2.66893 -0.00005 0.00000 -0.00046 -0.00046 2.66846 R3 2.06351 0.00000 0.00000 -0.00001 -0.00001 2.06350 R4 2.06297 0.00000 0.00000 0.00007 0.00007 2.06304 R5 2.79280 -0.00004 0.00000 -0.00016 -0.00016 2.79264 R6 2.62355 -0.00001 0.00000 0.00053 0.00053 2.62408 R7 2.06266 0.00001 0.00000 0.00005 0.00005 2.06271 R8 3.67476 0.00016 0.00000 -0.00197 -0.00197 3.67279 R9 2.81281 0.00002 0.00000 0.00006 0.00006 2.81287 R10 2.05121 0.00000 0.00000 -0.00004 -0.00004 2.05117 R11 2.70160 0.00001 0.00000 0.00010 0.00010 2.70170 R12 2.78028 0.00000 0.00000 0.00052 0.00052 2.78080 R13 2.81192 -0.00002 0.00000 -0.00007 -0.00007 2.81186 R14 2.53197 0.00001 0.00000 0.00002 0.00002 2.53199 R15 2.53485 0.00001 0.00000 0.00003 0.00003 2.53488 R16 2.04311 0.00000 0.00000 0.00001 0.00001 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.03960 0.00000 0.00000 -0.00002 -0.00002 2.03958 R19 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.09107 0.00001 0.00000 -0.00011 -0.00011 2.09096 A2 2.10163 -0.00002 0.00000 -0.00017 -0.00017 2.10146 A3 2.08245 0.00001 0.00000 0.00037 0.00037 2.08282 A4 2.09302 -0.00002 0.00000 -0.00037 -0.00037 2.09265 A5 2.09836 0.00004 0.00000 0.00001 0.00001 2.09837 A6 2.03321 -0.00001 0.00000 -0.00009 -0.00009 2.03312 A7 2.11584 0.00000 0.00000 -0.00039 -0.00039 2.11545 A8 1.70064 0.00001 0.00000 -0.00033 -0.00033 1.70031 A9 2.08753 -0.00001 0.00000 0.00017 0.00017 2.08770 A10 1.66648 -0.00006 0.00000 0.00052 0.00052 1.66700 A11 2.04564 0.00001 0.00000 0.00014 0.00014 2.04578 A12 1.58653 0.00006 0.00000 0.00013 0.00013 1.58666 A13 2.06063 0.00000 0.00000 -0.00009 -0.00009 2.06054 A14 2.09684 0.00002 0.00000 0.00045 0.00045 2.09729 A15 2.11469 -0.00001 0.00000 -0.00022 -0.00022 2.11447 A16 2.24532 -0.00002 0.00000 -0.00055 -0.00055 2.24477 A17 2.08031 0.00029 0.00000 0.00046 0.00046 2.08077 A18 2.01239 0.00001 0.00000 0.00002 0.00002 2.01241 A19 2.10590 -0.00002 0.00000 -0.00015 -0.00015 2.10575 A20 2.16476 0.00001 0.00000 0.00012 0.00012 2.16488 A21 2.01085 -0.00002 0.00000 -0.00012 -0.00012 2.01073 A22 2.11979 0.00001 0.00000 0.00012 0.00012 2.11991 A23 2.15253 0.00001 0.00000 0.00000 0.00000 2.15253 A24 2.15581 0.00000 0.00000 -0.00003 -0.00003 2.15578 A25 2.15450 0.00000 0.00000 0.00003 0.00003 2.15453 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15850 0.00000 0.00000 0.00004 0.00004 2.15854 A28 2.15394 0.00000 0.00000 -0.00003 -0.00003 2.15391 A29 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97068 D1 3.04637 0.00002 0.00000 0.00080 0.00080 3.04717 D2 -0.46876 0.00002 0.00000 -0.00063 -0.00063 -0.46939 D3 0.04162 -0.00002 0.00000 0.00000 0.00000 0.04162 D4 2.80967 -0.00002 0.00000 -0.00142 -0.00142 2.80825 D5 -0.00365 -0.00002 0.00000 -0.00047 -0.00047 -0.00412 D6 -2.98811 -0.00005 0.00000 -0.00141 -0.00141 -2.98951 D7 3.00261 0.00002 0.00000 0.00027 0.00027 3.00288 D8 0.01815 -0.00001 0.00000 -0.00066 -0.00066 0.01749 D9 0.41116 -0.00001 0.00000 0.00207 0.00207 0.41323 D10 -2.72501 -0.00001 0.00000 0.00172 0.00172 -2.72329 D11 -3.09163 -0.00002 0.00000 0.00064 0.00064 -3.09100 D12 0.05539 -0.00001 0.00000 0.00028 0.00028 0.05567 D13 -2.91543 -0.00002 0.00000 -0.00024 -0.00024 -2.91567 D14 0.06734 0.00001 0.00000 0.00077 0.00077 0.06811 D15 -1.15160 -0.00008 0.00000 0.00007 0.00007 -1.15153 D16 1.83118 -0.00005 0.00000 0.00108 0.00108 1.83225 D17 0.51178 -0.00001 0.00000 0.00006 0.00006 0.51184 D18 -2.78863 0.00002 0.00000 0.00106 0.00106 -2.78757 D19 0.89666 0.00000 0.00000 0.00157 0.00157 0.89822 D20 3.03527 -0.00001 0.00000 0.00122 0.00122 3.03649 D21 -1.19815 0.00000 0.00000 0.00141 0.00141 -1.19674 D22 -0.53572 0.00003 0.00000 0.00140 0.00140 -0.53432 D23 2.58876 0.00000 0.00000 0.00109 0.00109 2.58985 D24 2.88019 0.00003 0.00000 0.00178 0.00178 2.88197 D25 -0.27851 0.00001 0.00000 0.00147 0.00147 -0.27705 D26 1.19362 0.00007 0.00000 0.00111 0.00111 1.19473 D27 -1.96509 0.00005 0.00000 0.00080 0.00080 -1.96428 D28 -1.85404 -0.00005 0.00000 -0.00207 -0.00207 -1.85611 D29 0.07487 -0.00001 0.00000 -0.00231 -0.00231 0.07256 D30 -3.07226 -0.00001 0.00000 -0.00195 -0.00195 -3.07421 D31 -3.04896 0.00002 0.00000 -0.00199 -0.00199 -3.05095 D32 0.08709 0.00002 0.00000 -0.00162 -0.00162 0.08547 D33 -3.11087 0.00000 0.00000 -0.00046 -0.00046 -3.11133 D34 0.02738 0.00001 0.00000 -0.00017 -0.00017 0.02721 D35 0.01205 -0.00002 0.00000 -0.00080 -0.00080 0.01125 D36 -3.13288 -0.00002 0.00000 -0.00051 -0.00051 -3.13339 D37 3.13537 0.00000 0.00000 0.00027 0.00027 3.13564 D38 0.00697 0.00000 0.00000 0.00035 0.00035 0.00733 D39 -0.00035 0.00000 0.00000 -0.00012 -0.00012 -0.00046 D40 -3.12875 0.00000 0.00000 -0.00003 -0.00003 -3.12878 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004999 0.001800 NO RMS Displacement 0.001465 0.001200 NO Predicted change in Energy=-9.367142D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662999 -0.262954 1.681254 2 6 0 -0.246776 0.889493 1.029143 3 6 0 0.606295 -1.564751 0.112437 4 6 0 -0.229310 -1.525444 1.220787 5 1 0 -1.420915 -0.211000 2.465624 6 1 0 -0.658705 -2.433250 1.632704 7 1 0 0.804496 -2.500461 -0.413508 8 1 0 -0.649919 1.859248 1.327284 9 16 0 -1.393097 0.362056 -0.899947 10 8 0 -2.762807 0.533778 -0.527935 11 8 0 -0.669181 -0.886367 -1.187703 12 6 0 1.524097 -0.424432 -0.157667 13 6 0 1.034756 0.906404 0.293419 14 6 0 2.709226 -0.626751 -0.749102 15 1 0 3.422379 0.162506 -0.942559 16 1 0 3.052091 -1.596983 -1.079692 17 6 0 1.695924 2.050991 0.065106 18 1 0 2.635789 2.104127 -0.462830 19 1 0 1.347914 3.015612 0.401633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388029 0.000000 3 C 2.401452 2.755249 0.000000 4 C 1.412089 2.422592 1.388604 0.000000 5 H 1.091958 2.157120 3.388173 2.167326 0.000000 6 H 2.170843 3.402145 2.160029 1.085434 2.492612 7 H 3.398236 3.831214 1.091538 2.165718 4.299243 8 H 2.151559 1.091713 3.844177 3.412388 2.485192 9 S 2.754320 2.305131 2.955517 3.068317 3.414123 10 O 3.150315 2.980174 4.020541 3.703650 3.364039 11 O 2.935915 2.871674 1.943556 2.530362 3.790518 12 C 2.862008 2.504178 1.488504 2.487328 3.949722 13 C 2.485127 1.477802 2.514546 2.893399 3.463725 14 C 4.172635 3.768169 2.458538 3.650083 5.250274 15 H 4.873984 4.228335 3.467962 4.567721 5.934031 16 H 4.817089 4.638132 2.721052 4.008106 5.873499 17 C 3.678423 2.460189 3.776655 4.222916 4.538037 18 H 4.591532 3.465617 4.232073 4.921092 5.512940 19 H 4.053417 2.730785 4.649017 4.876457 4.726256 6 7 8 9 10 6 H 0.000000 7 H 2.516437 0.000000 8 H 4.303358 4.914544 0.000000 9 S 3.842836 3.641434 2.784683 0.000000 10 O 4.230704 4.684586 3.108537 1.429680 0.000000 11 O 3.216776 2.318707 3.723431 1.471536 2.614455 12 C 3.464881 2.212053 3.485200 3.111200 4.408265 13 C 3.976780 3.487046 2.194292 2.759512 3.903197 14 C 4.503265 2.692844 4.666415 4.222505 5.598114 15 H 5.479523 3.771551 4.961324 4.819797 6.210175 16 H 4.671877 2.512320 5.607490 4.861053 6.217524 17 C 5.301892 4.662556 2.670738 3.650463 4.746990 18 H 5.986045 4.955632 3.749714 4.411100 5.622728 19 H 5.935667 5.602394 2.487035 4.030956 4.890973 11 12 13 14 15 11 O 0.000000 12 C 2.466744 0.000000 13 C 2.882906 1.487970 0.000000 14 C 3.416636 1.339873 2.498252 0.000000 15 H 4.230968 2.136358 2.789583 1.081175 0.000000 16 H 3.790053 2.135363 3.496001 1.080831 1.803253 17 C 3.973830 2.491359 1.341399 2.976578 2.749984 18 H 4.515675 2.778955 2.137700 2.746823 2.149129 19 H 4.671199 3.489664 2.135073 4.055141 3.774980 16 17 18 19 16 H 0.000000 17 C 4.056780 0.000000 18 H 3.775187 1.079298 0.000000 19 H 5.135618 1.079284 1.799090 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 -0.571795 -0.374899 1.730030 2 6 0 -0.205010 0.822382 1.131190 3 6 0 0.679518 -1.554092 0.053519 4 6 0 -0.121572 -1.598132 1.186893 5 1 0 -1.305751 -0.386395 2.538455 6 1 0 -0.515139 -2.538339 1.560097 7 1 0 0.884270 -2.453796 -0.529631 8 1 0 -0.622543 1.763187 1.495045 9 16 0 -1.397922 0.371855 -0.789127 10 8 0 -2.759109 0.486398 -0.367185 11 8 0 -0.652628 -0.839156 -1.167819 12 6 0 1.559781 -0.376663 -0.179805 13 6 0 1.051959 0.913827 0.359461 14 6 0 2.730402 -0.514550 -0.816903 15 1 0 3.417307 0.302818 -0.987226 16 1 0 3.086698 -1.455642 -1.211359 17 6 0 1.677003 2.086402 0.175779 18 1 0 2.598208 2.193482 -0.376308 19 1 0 1.315892 3.021429 0.576002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587138 0.9422140 0.8590488 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7623098755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000425 -0.000042 0.000177 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063328406E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0002 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 0.000008505 -0.000044385 -0.000024883 2 6 -0.000024453 0.000010165 -0.000003317 3 6 -0.000063772 0.000000595 0.000045838 4 6 0.000037343 0.000023007 -0.000021436 5 1 -0.000000153 0.000000167 0.000000683 6 1 -0.000005023 0.000002381 -0.000006448 7 1 0.000001881 0.000004129 -0.000005216 8 1 0.000002224 0.000002356 0.000000012 9 16 0.000013351 -0.000012271 0.000004365 10 8 -0.000002110 0.000003958 0.000006312 11 8 0.000001405 0.000007679 0.000009352 12 6 0.000022727 0.000003513 0.000017601 13 6 0.000012756 0.000000996 -0.000013008 14 6 -0.000000859 0.000000944 -0.000007289 15 1 0.000000106 0.000000036 -0.000000301 16 1 0.000000346 -0.000000476 0.000000492 17 6 -0.000004322 -0.000002970 -0.000002718 18 1 0.000000399 0.000000003 -0.000000364 19 1 -0.000000352 0.000000171 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063772 RMS 0.000015602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060798 RMS 0.000011842 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 12 15 16 17 18 19 20 21 22 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25759 0.00200 0.00933 0.01098 0.01210 Eigenvalues --- 0.01736 0.01794 0.01834 0.01949 0.02205 Eigenvalues --- 0.02566 0.03200 0.04154 0.04704 0.04871 Eigenvalues --- 0.06085 0.07208 0.07767 0.08434 0.08558 Eigenvalues --- 0.08932 0.09954 0.10439 0.10889 0.11063 Eigenvalues --- 0.11408 0.12935 0.13617 0.13635 0.15095 Eigenvalues --- 0.18548 0.21257 0.23899 0.25218 0.26192 Eigenvalues --- 0.26636 0.26701 0.26908 0.27445 0.27608 Eigenvalues --- 0.28048 0.32463 0.32987 0.37697 0.38967 Eigenvalues --- 0.44219 0.47430 0.54855 0.73194 0.75511 Eigenvalues --- 0.77042 Eigenvectors required to have negative eigenvalues: R8 A17 R1 R12 D15 1 0.67935 0.39105 -0.21654 -0.20715 -0.18135 D26 D2 D22 D16 D9 1 0.14825 0.14796 0.13746 -0.13188 -0.12472 RFO step: Lambda0=1.021836166D-08 Lambda=-4.94997723D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024636 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62299 0.00001 0.00000 0.00000 0.00000 2.62299 R2 2.66846 -0.00004 0.00000 0.00000 0.00000 2.66847 R3 2.06350 0.00000 0.00000 0.00001 0.00001 2.06351 R4 2.06304 0.00000 0.00000 0.00001 0.00001 2.06305 R5 2.79264 0.00001 0.00000 0.00010 0.00010 2.79274 R6 2.62408 -0.00006 0.00000 -0.00020 -0.00020 2.62388 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 3.67279 -0.00002 0.00000 0.00032 0.00032 3.67311 R9 2.81287 0.00001 0.00000 0.00005 0.00005 2.81291 R10 2.05117 0.00000 0.00000 0.00001 0.00001 2.05118 R11 2.70170 0.00000 0.00000 0.00002 0.00002 2.70172 R12 2.78080 -0.00001 0.00000 -0.00009 -0.00009 2.78071 R13 2.81186 -0.00001 0.00000 0.00000 0.00000 2.81185 R14 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R15 2.53488 0.00000 0.00000 -0.00001 -0.00001 2.53487 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.03958 0.00000 0.00000 0.00001 0.00001 2.03958 R19 2.03955 0.00000 0.00000 0.00000 0.00000 2.03956 A1 2.09096 0.00001 0.00000 0.00006 0.00006 2.09101 A2 2.10146 0.00000 0.00000 -0.00003 -0.00003 2.10142 A3 2.08282 0.00000 0.00000 -0.00003 -0.00003 2.08280 A4 2.09265 0.00001 0.00000 0.00004 0.00004 2.09269 A5 2.09837 -0.00001 0.00000 -0.00002 -0.00002 2.09835 A6 2.03312 0.00000 0.00000 -0.00002 -0.00002 2.03309 A7 2.11545 0.00000 0.00000 0.00011 0.00011 2.11557 A8 1.70031 -0.00002 0.00000 -0.00006 -0.00006 1.70025 A9 2.08770 0.00002 0.00000 0.00004 0.00004 2.08774 A10 1.66700 0.00002 0.00000 -0.00005 -0.00005 1.66695 A11 2.04578 -0.00001 0.00000 -0.00013 -0.00013 2.04564 A12 1.58666 0.00000 0.00000 0.00004 0.00004 1.58669 A13 2.06054 0.00000 0.00000 -0.00002 -0.00002 2.06052 A14 2.09729 0.00000 0.00000 -0.00007 -0.00007 2.09721 A15 2.11447 0.00000 0.00000 0.00006 0.00006 2.11453 A16 2.24477 0.00001 0.00000 0.00007 0.00007 2.24484 A17 2.08077 -0.00005 0.00000 -0.00007 -0.00007 2.08070 A18 2.01241 -0.00001 0.00000 -0.00004 -0.00004 2.01237 A19 2.10575 0.00000 0.00000 0.00004 0.00004 2.10579 A20 2.16488 0.00000 0.00000 0.00000 0.00000 2.16488 A21 2.01073 -0.00001 0.00000 0.00000 0.00000 2.01073 A22 2.11991 0.00000 0.00000 -0.00003 -0.00003 2.11989 A23 2.15253 0.00001 0.00000 0.00002 0.00002 2.15256 A24 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A25 2.15453 0.00000 0.00000 -0.00001 -0.00001 2.15453 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A28 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 3.04717 0.00000 0.00000 0.00019 0.00019 3.04736 D2 -0.46939 0.00000 0.00000 0.00017 0.00017 -0.46922 D3 0.04162 0.00000 0.00000 0.00018 0.00018 0.04181 D4 2.80825 0.00000 0.00000 0.00017 0.00017 2.80841 D5 -0.00412 0.00000 0.00000 -0.00003 -0.00003 -0.00415 D6 -2.98951 0.00001 0.00000 0.00021 0.00021 -2.98930 D7 3.00288 0.00000 0.00000 -0.00003 -0.00003 3.00286 D8 0.01749 0.00001 0.00000 0.00021 0.00021 0.01770 D9 0.41323 0.00000 0.00000 -0.00032 -0.00032 0.41291 D10 -2.72329 -0.00001 0.00000 -0.00046 -0.00046 -2.72375 D11 -3.09100 0.00000 0.00000 -0.00032 -0.00032 -3.09132 D12 0.05567 -0.00001 0.00000 -0.00046 -0.00046 0.05521 D13 -2.91567 0.00001 0.00000 0.00012 0.00012 -2.91555 D14 0.06811 0.00000 0.00000 -0.00013 -0.00013 0.06798 D15 -1.15153 0.00002 0.00000 0.00005 0.00005 -1.15147 D16 1.83225 0.00001 0.00000 -0.00020 -0.00020 1.83205 D17 0.51184 0.00001 0.00000 0.00007 0.00007 0.51191 D18 -2.78757 0.00000 0.00000 -0.00018 -0.00018 -2.78775 D19 0.89822 0.00001 0.00000 -0.00001 -0.00001 0.89821 D20 3.03649 0.00001 0.00000 0.00008 0.00008 3.03657 D21 -1.19674 0.00000 0.00000 -0.00005 -0.00005 -1.19679 D22 -0.53432 0.00000 0.00000 -0.00021 -0.00021 -0.53453 D23 2.58985 0.00000 0.00000 0.00005 0.00005 2.58991 D24 2.88197 -0.00001 0.00000 -0.00030 -0.00030 2.88167 D25 -0.27705 0.00000 0.00000 -0.00004 -0.00004 -0.27708 D26 1.19473 -0.00002 0.00000 -0.00025 -0.00025 1.19448 D27 -1.96428 -0.00002 0.00000 0.00001 0.00001 -1.96427 D28 -1.85611 0.00001 0.00000 0.00014 0.00014 -1.85597 D29 0.07256 0.00000 0.00000 0.00028 0.00028 0.07284 D30 -3.07421 0.00000 0.00000 0.00042 0.00042 -3.07379 D31 -3.05095 -0.00001 0.00000 0.00001 0.00001 -3.05094 D32 0.08547 -0.00001 0.00000 0.00015 0.00015 0.08562 D33 -3.11133 0.00000 0.00000 -0.00012 -0.00012 -3.11145 D34 0.02721 0.00000 0.00000 -0.00018 -0.00018 0.02703 D35 0.01125 0.00000 0.00000 0.00017 0.00017 0.01142 D36 -3.13339 0.00000 0.00000 0.00010 0.00010 -3.13329 D37 3.13564 0.00000 0.00000 0.00007 0.00007 3.13570 D38 0.00733 0.00000 0.00000 0.00009 0.00009 0.00741 D39 -0.00046 0.00000 0.00000 -0.00008 -0.00008 -0.00055 D40 -3.12878 0.00000 0.00000 -0.00006 -0.00006 -3.12884 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000828 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-1.964085D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3886 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,11) 1.9436 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4885 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4297 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R13 R(12,13) 1.488 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3399 -DE/DX = 0.0 ! ! R15 R(13,17) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0812 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0808 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8029 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4046 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.337 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.2276 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.489 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.2066 -DE/DX = 0.0 ! ! A8 A(4,3,11) 97.4204 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.6165 -DE/DX = 0.0 ! ! A10 A(7,3,11) 95.5118 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2145 -DE/DX = 0.0 ! ! A12 A(11,3,12) 90.9088 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0603 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1656 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.1502 -DE/DX = 0.0 ! ! A16 A(10,9,11) 128.6157 -DE/DX = 0.0 ! ! A17 A(3,11,9) 119.2193 -DE/DX = -0.0001 ! ! A18 A(3,12,13) 115.3025 -DE/DX = 0.0 ! ! A19 A(3,12,14) 120.6507 -DE/DX = 0.0 ! ! A20 A(13,12,14) 124.0387 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2063 -DE/DX = 0.0 ! ! A22 A(2,13,17) 121.462 -DE/DX = 0.0 ! ! A23 A(12,13,17) 123.331 -DE/DX = 0.0 ! ! A24 A(12,14,15) 123.5169 -DE/DX = 0.0 ! ! A25 A(12,14,16) 123.4457 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0371 -DE/DX = 0.0 ! ! A27 A(13,17,18) 123.675 -DE/DX = 0.0 ! ! A28 A(13,17,19) 123.4098 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.9114 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 174.5901 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -26.894 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) 2.3849 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 160.9008 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.2361 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -171.2864 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 172.0526 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 1.0023 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 23.6763 -DE/DX = 0.0 ! ! D10 D(1,2,13,17) -156.0332 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) -177.101 -DE/DX = 0.0 ! ! D12 D(8,2,13,17) 3.1896 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -167.0555 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) 3.9024 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) -65.9776 -DE/DX = 0.0 ! ! D16 D(11,3,4,6) 104.9804 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) 29.3261 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) -159.716 -DE/DX = 0.0 ! ! D19 D(4,3,11,9) 51.4645 -DE/DX = 0.0 ! ! D20 D(7,3,11,9) 173.9778 -DE/DX = 0.0 ! ! D21 D(12,3,11,9) -68.5682 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) -30.6141 -DE/DX = 0.0 ! ! D23 D(4,3,12,14) 148.3876 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) 165.1247 -DE/DX = 0.0 ! ! D25 D(7,3,12,14) -15.8735 -DE/DX = 0.0 ! ! D26 D(11,3,12,13) 68.4531 -DE/DX = 0.0 ! ! D27 D(11,3,12,14) -112.5451 -DE/DX = 0.0 ! ! D28 D(10,9,11,3) -106.3474 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) 4.1572 -DE/DX = 0.0 ! ! D30 D(3,12,13,17) -176.1394 -DE/DX = 0.0 ! ! D31 D(14,12,13,2) -174.8064 -DE/DX = 0.0 ! ! D32 D(14,12,13,17) 4.8969 -DE/DX = 0.0 ! ! D33 D(3,12,14,15) -178.266 -DE/DX = 0.0 ! ! D34 D(3,12,14,16) 1.559 -DE/DX = 0.0 ! ! D35 D(13,12,14,15) 0.6449 -DE/DX = 0.0 ! ! D36 D(13,12,14,16) -179.5301 -DE/DX = 0.0 ! ! D37 D(2,13,17,18) 179.6587 -DE/DX = 0.0 ! ! D38 D(2,13,17,19) 0.4197 -DE/DX = 0.0 ! ! D39 D(12,13,17,18) -0.0266 -DE/DX = 0.0 ! ! D40 D(12,13,17,19) -179.2656 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662999 -0.262954 1.681254 2 6 0 -0.246776 0.889493 1.029143 3 6 0 0.606295 -1.564751 0.112437 4 6 0 -0.229310 -1.525444 1.220787 5 1 0 -1.420915 -0.211000 2.465624 6 1 0 -0.658705 -2.433250 1.632704 7 1 0 0.804496 -2.500461 -0.413508 8 1 0 -0.649919 1.859248 1.327284 9 16 0 -1.393097 0.362056 -0.899947 10 8 0 -2.762807 0.533778 -0.527935 11 8 0 -0.669181 -0.886367 -1.187703 12 6 0 1.524097 -0.424432 -0.157667 13 6 0 1.034756 0.906404 0.293419 14 6 0 2.709226 -0.626751 -0.749102 15 1 0 3.422379 0.162506 -0.942559 16 1 0 3.052091 -1.596983 -1.079692 17 6 0 1.695924 2.050991 0.065106 18 1 0 2.635789 2.104127 -0.462830 19 1 0 1.347914 3.015612 0.401633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388029 0.000000 3 C 2.401452 2.755249 0.000000 4 C 1.412089 2.422592 1.388604 0.000000 5 H 1.091958 2.157120 3.388173 2.167326 0.000000 6 H 2.170843 3.402145 2.160029 1.085434 2.492612 7 H 3.398236 3.831214 1.091538 2.165718 4.299243 8 H 2.151559 1.091713 3.844177 3.412388 2.485192 9 S 2.754320 2.305131 2.955517 3.068317 3.414123 10 O 3.150315 2.980174 4.020541 3.703650 3.364039 11 O 2.935915 2.871674 1.943556 2.530362 3.790518 12 C 2.862008 2.504178 1.488504 2.487328 3.949722 13 C 2.485127 1.477802 2.514546 2.893399 3.463725 14 C 4.172635 3.768169 2.458538 3.650083 5.250274 15 H 4.873984 4.228335 3.467962 4.567721 5.934031 16 H 4.817089 4.638132 2.721052 4.008106 5.873499 17 C 3.678423 2.460189 3.776655 4.222916 4.538037 18 H 4.591532 3.465617 4.232073 4.921092 5.512940 19 H 4.053417 2.730785 4.649017 4.876457 4.726256 6 7 8 9 10 6 H 0.000000 7 H 2.516437 0.000000 8 H 4.303358 4.914544 0.000000 9 S 3.842836 3.641434 2.784683 0.000000 10 O 4.230704 4.684586 3.108537 1.429680 0.000000 11 O 3.216776 2.318707 3.723431 1.471536 2.614455 12 C 3.464881 2.212053 3.485200 3.111200 4.408265 13 C 3.976780 3.487046 2.194292 2.759512 3.903197 14 C 4.503265 2.692844 4.666415 4.222505 5.598114 15 H 5.479523 3.771551 4.961324 4.819797 6.210175 16 H 4.671877 2.512320 5.607490 4.861053 6.217524 17 C 5.301892 4.662556 2.670738 3.650463 4.746990 18 H 5.986045 4.955632 3.749714 4.411100 5.622728 19 H 5.935667 5.602394 2.487035 4.030956 4.890973 11 12 13 14 15 11 O 0.000000 12 C 2.466744 0.000000 13 C 2.882906 1.487970 0.000000 14 C 3.416636 1.339873 2.498252 0.000000 15 H 4.230968 2.136358 2.789583 1.081175 0.000000 16 H 3.790053 2.135363 3.496001 1.080831 1.803253 17 C 3.973830 2.491359 1.341399 2.976578 2.749984 18 H 4.515675 2.778955 2.137700 2.746823 2.149129 19 H 4.671199 3.489664 2.135073 4.055141 3.774980 16 17 18 19 16 H 0.000000 17 C 4.056780 0.000000 18 H 3.775187 1.079298 0.000000 19 H 5.135618 1.079284 1.799090 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 -0.571795 -0.374899 1.730030 2 6 0 -0.205010 0.822382 1.131190 3 6 0 0.679518 -1.554092 0.053519 4 6 0 -0.121572 -1.598132 1.186893 5 1 0 -1.305751 -0.386395 2.538455 6 1 0 -0.515139 -2.538339 1.560097 7 1 0 0.884270 -2.453796 -0.529631 8 1 0 -0.622543 1.763187 1.495045 9 16 0 -1.397922 0.371855 -0.789127 10 8 0 -2.759109 0.486398 -0.367185 11 8 0 -0.652628 -0.839156 -1.167819 12 6 0 1.559781 -0.376663 -0.179805 13 6 0 1.051959 0.913827 0.359461 14 6 0 2.730402 -0.514550 -0.816903 15 1 0 3.417307 0.302818 -0.987226 16 1 0 3.086698 -1.455642 -1.211359 17 6 0 1.677003 2.086402 0.175779 18 1 0 2.598208 2.193482 -0.376308 19 1 0 1.315892 3.021429 0.576002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587138 0.9422140 0.8590488 ********************************************************************** 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 -- -1.17073 -1.10936 -1.07007 -1.01842 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54765 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49411 Alpha occ. eigenvalues -- -0.47360 -0.45719 -0.44430 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37554 -0.35054 -0.31413 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09705 0.13079 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26994 0.28007 Alpha virt. eigenvalues -- 0.28576 0.29136 0.32243 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07007 -1.01842 -0.99499 1 1 C 1S 0.13040 -0.26547 -0.16743 0.38719 -0.13392 2 1PX 0.01132 -0.06619 -0.03451 0.02425 -0.00242 3 1PY 0.01376 0.00097 -0.01110 -0.04451 -0.13033 4 1PZ -0.05632 0.08341 0.03587 -0.05445 0.00747 5 2 C 1S 0.14397 -0.26345 -0.17425 0.14123 -0.34799 6 1PX -0.01457 -0.06248 -0.03116 -0.09305 -0.05655 7 1PY -0.04761 0.08563 0.03548 -0.13499 -0.03352 8 1PZ -0.03494 0.02210 -0.00341 0.08535 0.01383 9 3 C 1S 0.08921 -0.31021 -0.14151 0.10926 0.37113 10 1PX -0.02672 0.01367 -0.03194 -0.12447 0.05109 11 1PY 0.03928 -0.09049 -0.02805 -0.04163 0.01022 12 1PZ 0.01718 -0.04563 -0.04839 0.11701 -0.00384 13 4 C 1S 0.10116 -0.27310 -0.14395 0.35311 0.16299 14 1PX -0.00171 -0.03621 -0.02180 -0.02676 0.07557 15 1PY 0.04795 -0.09253 -0.04753 0.08852 -0.04917 16 1PZ -0.02356 0.05764 0.00839 0.00737 -0.09752 17 5 H 1S 0.03841 -0.07348 -0.05424 0.14777 -0.05676 18 6 H 1S 0.02614 -0.07594 -0.04267 0.13013 0.06589 19 7 H 1S 0.02156 -0.09746 -0.04472 0.02224 0.17207 20 8 H 1S 0.04677 -0.07391 -0.06399 0.03675 -0.16194 21 9 S 1S 0.60943 0.10606 0.10007 -0.04457 -0.02022 22 1PX -0.12729 -0.26903 0.26934 0.00180 -0.05262 23 1PY -0.16390 0.07775 -0.24174 0.01691 -0.02014 24 1PZ 0.06225 0.02615 -0.14667 0.04500 -0.02507 25 1D 0 -0.04560 -0.01299 -0.01208 0.00825 -0.00664 26 1D+1 -0.04292 -0.02579 0.00207 0.00744 -0.00661 27 1D-1 0.02212 -0.00052 0.02329 -0.00652 -0.00422 28 1D+2 0.03778 0.04198 -0.05629 -0.00151 0.00713 29 1D-2 -0.05143 0.00477 -0.04211 0.00734 -0.00320 30 10 O 1S 0.46283 0.40678 -0.38582 -0.02774 0.07631 31 1PX 0.25086 0.14050 -0.09900 -0.01002 0.00910 32 1PY -0.04855 -0.00711 -0.02094 0.00251 -0.00684 33 1PZ -0.07107 -0.05438 0.01866 0.01521 -0.01368 34 11 O 1S 0.38050 -0.21645 0.61732 -0.07588 0.03545 35 1PX -0.12125 -0.03939 -0.10592 0.01915 0.03754 36 1PY 0.16584 -0.03566 0.17027 -0.03687 -0.03342 37 1PZ 0.08643 -0.05816 0.03291 0.02405 0.02385 38 12 C 1S 0.07715 -0.33127 -0.20277 -0.31860 0.28872 39 1PX -0.03657 0.05966 -0.00524 -0.13760 0.07022 40 1PY 0.00484 -0.00401 -0.01206 -0.08989 -0.19279 41 1PZ 0.01454 -0.03320 -0.02214 0.06781 -0.07191 42 13 C 1S 0.09586 -0.31222 -0.20576 -0.29239 -0.33524 43 1PX -0.03571 0.02284 -0.00694 -0.14018 0.05890 44 1PY -0.02631 0.06634 0.01796 -0.06298 -0.17934 45 1PZ 0.00354 -0.00081 -0.00965 0.08627 -0.06563 46 14 C 1S 0.01831 -0.14989 -0.12294 -0.34726 0.30600 47 1PX -0.01550 0.07823 0.04867 0.08863 -0.09069 48 1PY 0.00215 -0.00974 -0.00986 -0.04356 -0.04504 49 1PZ 0.00751 -0.04286 -0.03233 -0.05187 0.03916 50 15 H 1S 0.00557 -0.05136 -0.04644 -0.15123 0.08963 51 16 H 1S 0.00530 -0.04993 -0.04146 -0.11964 0.14039 52 17 C 1S 0.02723 -0.13592 -0.11840 -0.31345 -0.33681 53 1PX -0.01406 0.03618 0.02343 0.02108 0.08537 54 1PY -0.01844 0.07561 0.05403 0.10381 0.07289 55 1PZ 0.00299 -0.00849 -0.00912 0.00723 -0.03917 56 18 H 1S 0.00720 -0.04805 -0.04424 -0.14002 -0.10429 57 19 H 1S 0.00968 -0.04320 -0.04045 -0.10472 -0.14797 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 1 1 C 1S 0.29102 0.27479 -0.05387 -0.15730 0.20195 2 1PX -0.03888 -0.05562 -0.02950 0.02265 -0.10864 3 1PY 0.18126 -0.22785 0.22442 -0.04578 0.08971 4 1PZ 0.02146 0.06799 -0.00061 -0.07954 0.08437 5 2 C 1S 0.27437 -0.24974 0.27638 0.03133 -0.13711 6 1PX -0.11087 -0.08292 -0.11748 -0.00708 -0.19288 7 1PY -0.09729 -0.06285 0.14267 0.07561 -0.14511 8 1PZ 0.10498 0.08885 0.10142 -0.12672 0.12202 9 3 C 1S -0.33724 -0.19076 0.25699 0.01073 0.12448 10 1PX 0.09976 -0.10035 0.00878 -0.02730 0.19028 11 1PY 0.07606 -0.08586 -0.18250 -0.07815 0.11414 12 1PZ -0.08858 0.09592 -0.09865 0.12714 -0.14086 13 4 C 1S -0.25400 0.31619 -0.10326 0.12716 -0.23289 14 1PX -0.10198 -0.13677 0.08775 0.03486 0.00721 15 1PY 0.12119 0.02047 -0.09790 -0.09389 0.15080 16 1PZ 0.15132 0.15801 -0.14982 -0.04465 0.01530 17 5 H 1S 0.15103 0.17471 -0.01376 -0.11609 0.17402 18 6 H 1S -0.12286 0.19091 -0.04575 0.08855 -0.18387 19 7 H 1S -0.14891 -0.08228 0.24118 -0.00347 0.06484 20 8 H 1S 0.11842 -0.10622 0.24487 0.03036 -0.06846 21 9 S 1S 0.03621 -0.02965 -0.05068 0.48305 0.18338 22 1PX 0.03571 -0.03718 -0.00159 0.07598 0.00604 23 1PY 0.00525 -0.05086 0.02052 0.04409 0.00632 24 1PZ 0.02391 -0.05016 0.04848 0.00853 -0.00187 25 1D 0 0.00805 -0.00297 0.00463 0.00743 0.00293 26 1D+1 0.00346 -0.00692 0.00343 0.00859 -0.00190 27 1D-1 0.00464 0.00404 -0.00196 0.00153 -0.00405 28 1D+2 -0.00693 -0.00903 -0.00029 -0.01231 0.00127 29 1D-2 0.00058 -0.00460 0.00454 0.00297 -0.00177 30 10 O 1S -0.07646 0.00482 0.03313 -0.46373 -0.18792 31 1PX 0.00414 -0.01111 -0.01157 0.22391 0.10924 32 1PY 0.00240 -0.01338 0.00992 -0.00810 -0.01133 33 1PZ 0.01257 -0.01124 0.02396 -0.05703 -0.02902 34 11 O 1S -0.03826 0.04952 0.10126 -0.46678 -0.17056 35 1PX -0.03852 -0.07468 0.06055 -0.15647 -0.00891 36 1PY 0.04801 0.00618 -0.09055 0.24148 0.09268 37 1PZ -0.03255 -0.03576 0.01855 0.06514 0.03335 38 12 C 1S 0.11429 -0.15252 -0.23518 -0.09454 0.19072 39 1PX 0.19107 0.21733 0.07335 0.05182 -0.08652 40 1PY 0.01447 0.05175 -0.27501 -0.00494 -0.16361 41 1PZ -0.09960 -0.09093 -0.11055 -0.01144 -0.00693 42 13 C 1S -0.13669 -0.13257 -0.22258 -0.01167 -0.20529 43 1PX -0.08552 0.19031 -0.12496 -0.08294 0.15206 44 1PY -0.14351 0.18818 0.25557 0.04229 -0.01523 45 1PZ 0.03764 -0.06500 0.12043 0.01199 -0.10739 46 14 C 1S 0.36805 0.26024 0.17625 0.10780 -0.22134 47 1PX -0.01915 0.08249 0.11015 0.07726 -0.20028 48 1PY 0.00187 0.03996 -0.12435 -0.01269 -0.03569 49 1PZ 0.01032 -0.03105 -0.08883 -0.03649 0.08858 50 15 H 1S 0.15702 0.17642 0.08387 0.07625 -0.19597 51 16 H 1S 0.16221 0.12231 0.18646 0.08059 -0.14875 52 17 C 1S -0.31822 0.32235 0.18888 -0.03270 0.23914 53 1PX 0.02457 0.07425 -0.01260 -0.03134 0.14373 54 1PY 0.02425 0.04527 0.17895 0.01064 0.16589 55 1PZ -0.00798 -0.03196 0.03870 0.00528 -0.06507 56 18 H 1S -0.12577 0.20265 0.08858 -0.02808 0.20767 57 19 H 1S -0.14100 0.15069 0.19035 -0.00345 0.15957 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54765 1 1 C 1S -0.03604 0.01091 -0.17097 -0.06864 0.00835 2 1PX 0.21675 -0.13293 0.10663 -0.15196 0.15653 3 1PY 0.05246 0.25667 0.10028 -0.18467 -0.02352 4 1PZ -0.29302 0.01502 -0.11518 -0.09926 -0.09073 5 2 C 1S -0.02101 0.01763 0.19872 -0.00598 0.02201 6 1PX 0.04018 -0.23084 -0.13743 -0.13690 0.08570 7 1PY -0.28384 -0.08675 0.15137 0.12913 -0.05518 8 1PZ -0.06873 0.11495 0.11198 -0.24821 0.05039 9 3 C 1S -0.01956 0.09425 -0.12939 -0.10205 -0.04286 10 1PX -0.13306 -0.20466 -0.04222 -0.13323 -0.05151 11 1PY 0.20442 -0.23608 0.06855 0.13841 -0.00185 12 1PZ 0.13763 -0.01698 0.23047 -0.21479 -0.02399 13 4 C 1S -0.05227 -0.06458 0.17651 0.04284 0.02844 14 1PX 0.12408 0.04545 0.05908 -0.27177 0.00268 15 1PY 0.30002 -0.15701 -0.19120 -0.01461 0.09606 16 1PZ -0.18112 -0.22281 -0.01397 0.05146 0.02310 17 5 H 1S -0.25731 0.07064 -0.19349 -0.01342 -0.12143 18 6 H 1S -0.25813 -0.00502 0.17981 0.10776 -0.03731 19 7 H 1S -0.18363 0.15491 -0.20178 -0.06601 -0.01287 20 8 H 1S -0.18850 0.03501 0.24723 0.05808 -0.03011 21 9 S 1S -0.04480 0.02691 -0.06442 0.04714 0.02763 22 1PX 0.04500 -0.01624 0.01321 0.13914 -0.32965 23 1PY -0.02531 0.01402 -0.03442 0.16491 0.18628 24 1PZ 0.08933 0.11881 -0.03168 0.37477 -0.03916 25 1D 0 -0.00047 0.00587 0.00421 0.01051 -0.00124 26 1D+1 0.00697 0.00233 -0.00040 -0.00456 -0.00197 27 1D-1 -0.01288 -0.01429 0.01517 -0.03001 -0.01066 28 1D+2 0.00107 0.00137 -0.01900 0.02443 0.05892 29 1D-2 -0.00368 0.00881 -0.00337 -0.00580 0.03259 30 10 O 1S 0.05702 -0.07682 0.07433 -0.02918 -0.33209 31 1PX -0.03922 0.09272 -0.09432 0.14369 0.45354 32 1PY -0.01043 -0.00729 -0.00008 0.10533 0.06813 33 1PZ 0.05971 0.04835 0.02206 0.24989 -0.28064 34 11 O 1S -0.02231 0.02098 0.01657 0.08214 0.25917 35 1PX 0.04843 0.04883 -0.10774 0.35971 0.10628 36 1PY 0.00076 -0.11718 0.04661 -0.12869 -0.44963 37 1PZ 0.12388 0.10720 -0.06727 0.28539 -0.21337 38 12 C 1S -0.10336 -0.06987 0.18693 0.04994 0.00995 39 1PX -0.12876 0.01824 0.19208 -0.06246 0.10245 40 1PY 0.02658 0.31614 0.04833 0.01709 0.00390 41 1PZ 0.08541 0.01129 -0.01172 -0.18027 -0.00399 42 13 C 1S -0.09975 0.02630 -0.20387 -0.05275 -0.00966 43 1PX -0.05171 0.22605 -0.00380 -0.13467 0.01241 44 1PY -0.13611 -0.09895 -0.15459 -0.00282 -0.00244 45 1PZ 0.01243 -0.17701 0.01699 -0.14165 0.10043 46 14 C 1S 0.08660 -0.01817 -0.04832 0.00248 0.00424 47 1PX 0.24742 0.10952 -0.25771 -0.10765 -0.07009 48 1PY 0.03871 0.31739 0.16780 0.01315 0.04038 49 1PZ -0.11415 -0.00918 0.20690 -0.04936 0.07095 50 15 H 1S 0.18338 0.20042 -0.06814 -0.03350 -0.01876 51 16 H 1S 0.09851 -0.15642 -0.23347 -0.02039 -0.05797 52 17 C 1S 0.09136 -0.04694 0.03384 0.00580 -0.00101 53 1PX 0.17106 0.19038 0.18139 -0.03863 -0.00441 54 1PY 0.19100 -0.22799 0.26186 0.11635 0.03605 55 1PZ -0.06953 -0.16654 -0.04594 -0.06552 0.06935 56 18 H 1S 0.18207 0.12991 0.15268 0.01086 -0.02449 57 19 H 1S 0.09569 -0.22942 0.12369 0.06458 0.03877 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49411 1 1 C 1S 0.01959 -0.02961 0.03578 0.06211 0.00077 2 1PX 0.05697 -0.10387 0.16375 -0.04348 -0.13677 3 1PY 0.02870 -0.10236 0.04069 -0.09810 0.33615 4 1PZ 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0.12620 24 1PZ 0.22096 -0.02571 -0.15128 -0.07988 0.05243 25 1D 0 0.00460 -0.00827 0.00579 -0.00755 0.00090 26 1D+1 0.00499 -0.01029 -0.00520 0.00602 -0.02153 27 1D-1 -0.02489 0.00602 0.03029 0.00414 0.00907 28 1D+2 -0.04145 0.01005 0.01758 0.00294 0.00730 29 1D-2 0.03846 -0.02295 -0.06945 -0.02534 -0.04161 30 10 O 1S -0.02664 -0.03056 0.11479 0.05544 -0.00249 31 1PX 0.02002 0.06222 -0.13247 -0.08932 0.07641 32 1PY -0.26601 0.11141 0.40083 0.11159 0.21162 33 1PZ 0.18412 -0.03863 -0.05304 -0.04802 0.08923 34 11 O 1S -0.06365 0.05262 0.02821 -0.03304 0.05501 35 1PX -0.22422 0.07806 0.23848 0.07233 0.09803 36 1PY -0.13522 0.00674 0.23934 0.11086 0.02666 37 1PZ 0.27266 -0.00749 -0.20859 0.00305 -0.00483 38 12 C 1S -0.02460 0.02880 -0.07791 -0.00651 0.04390 39 1PX 0.28647 -0.10858 0.15760 0.12172 0.02611 40 1PY -0.06493 -0.10042 -0.03865 0.05875 0.11793 41 1PZ -0.11777 0.08727 -0.18287 -0.08092 0.07475 42 13 C 1S -0.01059 -0.04798 -0.03314 -0.04108 0.04609 43 1PX 0.12807 0.17917 0.06600 -0.10305 0.08193 44 1PY 0.27208 0.16213 0.21256 0.05923 -0.08449 45 1PZ 0.01750 -0.09120 -0.10246 0.04504 -0.01960 46 14 C 1S 0.00956 0.01146 -0.00634 0.03472 0.03105 47 1PX -0.26264 0.11235 -0.19394 -0.02275 -0.02250 48 1PY -0.07598 -0.02656 -0.07402 0.50518 -0.22497 49 1PZ 0.14359 -0.03232 0.02712 0.10706 0.00598 50 15 H 1S -0.18069 0.04715 -0.13326 0.25358 -0.13949 51 16 H 1S -0.05177 0.04943 -0.01138 -0.33562 0.15495 52 17 C 1S 0.00806 -0.01149 0.02047 -0.03597 0.02598 53 1PX -0.20076 -0.08114 -0.00479 -0.29582 -0.23046 54 1PY -0.20159 -0.20152 -0.24711 0.21341 0.16071 55 1PZ 0.11674 0.00773 -0.10490 0.20587 0.20225 56 18 H 1S -0.18194 -0.07463 0.01968 -0.23977 -0.20812 57 19 H 1S -0.04631 -0.10199 -0.17293 0.23811 0.22671 21 22 23 24 25 O O O O O Eigenvalues -- -0.47360 -0.45719 -0.44430 -0.43759 -0.42662 1 1 C 1S 0.00334 -0.02448 -0.01578 -0.00673 0.00551 2 1PX 0.09085 0.17833 0.05460 0.09641 0.15393 3 1PY -0.05896 0.15368 0.09927 -0.12717 -0.08300 4 1PZ 0.11422 -0.17850 0.17043 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0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838673 Mulliken charges: 1 1 C 0.003168 2 C -0.349721 3 C 0.122922 4 C -0.353797 5 H 0.146557 6 H 0.172576 7 H 0.145129 8 H 0.171407 9 S 1.189853 10 O -0.628667 11 O -0.624149 12 C -0.008110 13 C 0.099442 14 C -0.327575 15 H 0.160329 16 H 0.158192 17 C -0.400776 18 H 0.161892 19 H 0.161327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149725 2 C -0.178315 3 C 0.268051 4 C -0.181220 9 S 1.189853 10 O -0.628667 11 O -0.624149 12 C -0.008110 13 C 0.099442 14 C -0.009054 17 C -0.077556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4731 Y= 0.3383 Z= 0.0809 Tot= 2.4974 N-N= 3.477623098755D+02 E-N=-6.237524389418D+02 KE=-3.449004191666D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170727 -0.927988 2 O -1.109360 -1.039671 3 O -1.070072 -0.910553 4 O -1.018424 -1.022796 5 O -0.994986 -1.003379 6 O -0.902385 -0.909146 7 O -0.850856 -0.862415 8 O -0.774923 -0.775775 9 O -0.749842 -0.639450 10 O -0.719564 -0.713616 11 O -0.636350 -0.628311 12 O -0.612123 -0.580062 13 O -0.603499 -0.608316 14 O -0.586167 -0.493938 15 O -0.547646 -0.401900 16 O -0.543862 -0.468364 17 O -0.528219 -0.520679 18 O -0.521171 -0.435051 19 O -0.514934 -0.520562 20 O -0.494113 -0.478161 21 O -0.473595 -0.384945 22 O -0.457195 -0.441300 23 O -0.444300 -0.383736 24 O -0.437592 -0.394236 25 O -0.426621 -0.333444 26 O -0.405886 -0.387249 27 O -0.375543 -0.363653 28 O -0.350543 -0.278893 29 O -0.314134 -0.337431 30 V -0.032860 -0.297187 31 V -0.015033 -0.161490 32 V 0.014969 -0.156436 33 V 0.024362 -0.268622 34 V 0.047548 -0.207664 35 V 0.079100 -0.202392 36 V 0.097052 -0.080082 37 V 0.130785 -0.220401 38 V 0.134649 -0.223543 39 V 0.148251 -0.239191 40 V 0.163243 -0.183410 41 V 0.169331 -0.213334 42 V 0.184617 -0.243103 43 V 0.193209 -0.210244 44 V 0.202725 -0.185517 45 V 0.207497 -0.241318 46 V 0.209041 -0.240917 47 V 0.211133 -0.227797 48 V 0.215972 -0.239483 49 V 0.219399 -0.240666 50 V 0.221918 -0.234860 51 V 0.226235 -0.247095 52 V 0.233682 -0.249050 53 V 0.269936 -0.070481 54 V 0.280072 -0.125983 55 V 0.285758 -0.105903 56 V 0.291364 -0.109248 57 V 0.322433 -0.042681 Total kinetic energy from orbitals=-3.449004191666D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|BT1215|05-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.6629992325 ,-0.2629539051,1.6812537442|C,-0.2467761708,0.8894927693,1.0291432008| C,0.6062953594,-1.5647512936,0.1124371977|C,-0.2293102639,-1.525443764 1,1.2207873556|H,-1.4209153597,-0.2110002152,2.4656240254|H,-0.6587049 439,-2.4332495753,1.6327036371|H,0.8044961798,-2.5004608174,-0.4135081 079|H,-0.6499191116,1.8592478392,1.3272844863|S,-1.3930970398,0.362056 2746,-0.8999472404|O,-2.7628066449,0.5337775776,-0.5279349627|O,-0.669 1809855,-0.8863671722,-1.1877031872|C,1.5240967529,-0.4244315143,-0.15 76665982|C,1.0347555311,0.9064039131,0.2934187063|C,2.7092257761,-0.62 67510773,-0.7491020559|H,3.4223789922,0.162505833,-0.942558938|H,3.052 09068,-1.5969832252,-1.079691641|C,1.6959242687,2.0509912396,0.0651055 43|H,2.6357892498,2.1041265217,-0.4628297834|H,1.3479138326,3.01561176 17,0.4016333981||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD= 6.305e-009|RMSF=1.560e-005|Dipole=0.9747742,0.1104666,0.0549942|PG=C01 [X(C8H8O2S1)]||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 17:21:24 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=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6629992325,-0.2629539051,1.6812537442 C,0,-0.2467761708,0.8894927693,1.0291432008 C,0,0.6062953594,-1.5647512936,0.1124371977 C,0,-0.2293102639,-1.5254437641,1.2207873556 H,0,-1.4209153597,-0.2110002152,2.4656240254 H,0,-0.6587049439,-2.4332495753,1.6327036371 H,0,0.8044961798,-2.5004608174,-0.4135081079 H,0,-0.6499191116,1.8592478392,1.3272844863 S,0,-1.3930970398,0.3620562746,-0.8999472404 O,0,-2.7628066449,0.5337775776,-0.5279349627 O,0,-0.6691809855,-0.8863671722,-1.1877031872 C,0,1.5240967529,-0.4244315143,-0.1576665982 C,0,1.0347555311,0.9064039131,0.2934187063 C,0,2.7092257761,-0.6267510773,-0.7491020559 H,0,3.4223789922,0.162505833,-0.942558938 H,0,3.05209068,-1.5969832252,-1.079691641 C,0,1.6959242687,2.0509912396,0.065105543 H,0,2.6357892498,2.1041265217,-0.4628297834 H,0,1.3479138326,3.0156117617,0.4016333981 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3886 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.9436 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4885 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4297 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4715 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.488 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3399 calculate D2E/DX2 analytically ! ! R15 R(13,17) 1.3414 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0793 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.8029 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4046 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.337 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.2276 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.489 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.2066 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 97.4204 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.6165 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 95.5118 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 117.2145 calculate D2E/DX2 analytically ! ! A12 A(11,3,12) 90.9088 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.0603 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.1656 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.1502 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 128.6157 calculate D2E/DX2 analytically ! ! A17 A(3,11,9) 119.2193 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.3025 calculate D2E/DX2 analytically ! ! A19 A(3,12,14) 120.6507 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 124.0387 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.2063 calculate D2E/DX2 analytically ! ! A22 A(2,13,17) 121.462 calculate D2E/DX2 analytically ! ! A23 A(12,13,17) 123.331 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 123.5169 calculate D2E/DX2 analytically ! ! A25 A(12,14,16) 123.4457 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0371 calculate D2E/DX2 analytically ! ! A27 A(13,17,18) 123.675 calculate D2E/DX2 analytically ! ! A28 A(13,17,19) 123.4098 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.9114 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 174.5901 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -26.894 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) 2.3849 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 160.9008 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.2361 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -171.2864 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 172.0526 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 1.0023 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) 23.6763 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,17) -156.0332 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) -177.101 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,17) 3.1896 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -167.0555 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) 3.9024 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,1) -65.9776 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,6) 104.9804 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) 29.3261 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) -159.716 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) 51.4645 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,9) 173.9778 calculate D2E/DX2 analytically ! ! D21 D(12,3,11,9) -68.5682 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) -30.6141 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,14) 148.3876 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) 165.1247 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,14) -15.8735 calculate D2E/DX2 analytically ! ! D26 D(11,3,12,13) 68.4531 calculate D2E/DX2 analytically ! ! D27 D(11,3,12,14) -112.5451 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) -106.3474 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) 4.1572 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,17) -176.1394 calculate D2E/DX2 analytically ! ! D31 D(14,12,13,2) -174.8064 calculate D2E/DX2 analytically ! ! D32 D(14,12,13,17) 4.8969 calculate D2E/DX2 analytically ! ! D33 D(3,12,14,15) -178.266 calculate D2E/DX2 analytically ! ! D34 D(3,12,14,16) 1.559 calculate D2E/DX2 analytically ! ! D35 D(13,12,14,15) 0.6449 calculate D2E/DX2 analytically ! ! D36 D(13,12,14,16) -179.5301 calculate D2E/DX2 analytically ! ! D37 D(2,13,17,18) 179.6587 calculate D2E/DX2 analytically ! ! D38 D(2,13,17,19) 0.4197 calculate D2E/DX2 analytically ! ! D39 D(12,13,17,18) -0.0266 calculate D2E/DX2 analytically ! ! D40 D(12,13,17,19) -179.2656 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662999 -0.262954 1.681254 2 6 0 -0.246776 0.889493 1.029143 3 6 0 0.606295 -1.564751 0.112437 4 6 0 -0.229310 -1.525444 1.220787 5 1 0 -1.420915 -0.211000 2.465624 6 1 0 -0.658705 -2.433250 1.632704 7 1 0 0.804496 -2.500461 -0.413508 8 1 0 -0.649919 1.859248 1.327284 9 16 0 -1.393097 0.362056 -0.899947 10 8 0 -2.762807 0.533778 -0.527935 11 8 0 -0.669181 -0.886367 -1.187703 12 6 0 1.524097 -0.424432 -0.157667 13 6 0 1.034756 0.906404 0.293419 14 6 0 2.709226 -0.626751 -0.749102 15 1 0 3.422379 0.162506 -0.942559 16 1 0 3.052091 -1.596983 -1.079692 17 6 0 1.695924 2.050991 0.065106 18 1 0 2.635789 2.104127 -0.462830 19 1 0 1.347914 3.015612 0.401633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388029 0.000000 3 C 2.401452 2.755249 0.000000 4 C 1.412089 2.422592 1.388604 0.000000 5 H 1.091958 2.157120 3.388173 2.167326 0.000000 6 H 2.170843 3.402145 2.160029 1.085434 2.492612 7 H 3.398236 3.831214 1.091538 2.165718 4.299243 8 H 2.151559 1.091713 3.844177 3.412388 2.485192 9 S 2.754320 2.305131 2.955517 3.068317 3.414123 10 O 3.150315 2.980174 4.020541 3.703650 3.364039 11 O 2.935915 2.871674 1.943556 2.530362 3.790518 12 C 2.862008 2.504178 1.488504 2.487328 3.949722 13 C 2.485127 1.477802 2.514546 2.893399 3.463725 14 C 4.172635 3.768169 2.458538 3.650083 5.250274 15 H 4.873984 4.228335 3.467962 4.567721 5.934031 16 H 4.817089 4.638132 2.721052 4.008106 5.873499 17 C 3.678423 2.460189 3.776655 4.222916 4.538037 18 H 4.591532 3.465617 4.232073 4.921092 5.512940 19 H 4.053417 2.730785 4.649017 4.876457 4.726256 6 7 8 9 10 6 H 0.000000 7 H 2.516437 0.000000 8 H 4.303358 4.914544 0.000000 9 S 3.842836 3.641434 2.784683 0.000000 10 O 4.230704 4.684586 3.108537 1.429680 0.000000 11 O 3.216776 2.318707 3.723431 1.471536 2.614455 12 C 3.464881 2.212053 3.485200 3.111200 4.408265 13 C 3.976780 3.487046 2.194292 2.759512 3.903197 14 C 4.503265 2.692844 4.666415 4.222505 5.598114 15 H 5.479523 3.771551 4.961324 4.819797 6.210175 16 H 4.671877 2.512320 5.607490 4.861053 6.217524 17 C 5.301892 4.662556 2.670738 3.650463 4.746990 18 H 5.986045 4.955632 3.749714 4.411100 5.622728 19 H 5.935667 5.602394 2.487035 4.030956 4.890973 11 12 13 14 15 11 O 0.000000 12 C 2.466744 0.000000 13 C 2.882906 1.487970 0.000000 14 C 3.416636 1.339873 2.498252 0.000000 15 H 4.230968 2.136358 2.789583 1.081175 0.000000 16 H 3.790053 2.135363 3.496001 1.080831 1.803253 17 C 3.973830 2.491359 1.341399 2.976578 2.749984 18 H 4.515675 2.778955 2.137700 2.746823 2.149129 19 H 4.671199 3.489664 2.135073 4.055141 3.774980 16 17 18 19 16 H 0.000000 17 C 4.056780 0.000000 18 H 3.775187 1.079298 0.000000 19 H 5.135618 1.079284 1.799090 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 -0.571795 -0.374899 1.730030 2 6 0 -0.205010 0.822382 1.131190 3 6 0 0.679518 -1.554092 0.053519 4 6 0 -0.121572 -1.598132 1.186893 5 1 0 -1.305751 -0.386395 2.538455 6 1 0 -0.515139 -2.538339 1.560097 7 1 0 0.884270 -2.453796 -0.529631 8 1 0 -0.622543 1.763187 1.495045 9 16 0 -1.397922 0.371855 -0.789127 10 8 0 -2.759109 0.486398 -0.367185 11 8 0 -0.652628 -0.839156 -1.167819 12 6 0 1.559781 -0.376663 -0.179805 13 6 0 1.051959 0.913827 0.359461 14 6 0 2.730402 -0.514550 -0.816903 15 1 0 3.417307 0.302818 -0.987226 16 1 0 3.086698 -1.455642 -1.211359 17 6 0 1.677003 2.086402 0.175779 18 1 0 2.598208 2.193482 -0.376308 19 1 0 1.315892 3.021429 0.576002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587138 0.9422140 0.8590488 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.080536652710 -0.708457308179 3.269283176818 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.387413321322 1.554076406467 2.137639500834 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.284102123100 -2.936809040786 0.101135782971 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.229738059279 -3.020031456533 2.242903146347 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -2.467511015709 -0.730181047764 4.796984301300 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.973472126927 -4.796766001661 2.948156238414 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 1.671028280664 -4.637003061381 -1.000857489703 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.176435710460 3.331939828511 2.825224991359 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S9 Shell 9 SPD 6 bf 21 - 29 -2.641690159235 0.702703375908 -1.491233579529 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O10 Shell 10 SP 6 bf 30 - 33 -5.213961163673 0.919159003954 -0.693878892687 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 34 - 37 -1.233287917585 -1.585775909892 -2.206857449553 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 38 - 41 2.947559840695 -0.711789685150 -0.339781513541 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 42 - 45 1.987914096813 1.726883272165 0.679282184373 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 5.159712386732 -0.972358102152 -1.543722865536 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 6.457775074451 0.572243991103 -1.865587065297 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 5.833013076708 -2.750764057864 -2.289137492176 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 3.169076275347 3.942728752100 0.332173601381 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 4.909901867125 4.145081061522 -0.711119540582 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.486675615707 5.709673492931 1.088485985179 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7623098755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063327951E-02 A.U. after 2 cycles NFock= 1 Conv=0.81D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10936 -1.07007 -1.01842 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54765 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49411 Alpha occ. eigenvalues -- -0.47360 -0.45719 -0.44430 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37554 -0.35054 -0.31413 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09705 0.13079 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26994 0.28007 Alpha virt. eigenvalues -- 0.28576 0.29136 0.32243 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07007 -1.01842 -0.99499 1 1 C 1S 0.13040 -0.26547 -0.16743 0.38719 -0.13392 2 1PX 0.01132 -0.06619 -0.03451 0.02425 -0.00242 3 1PY 0.01376 0.00097 -0.01110 -0.04451 -0.13033 4 1PZ -0.05632 0.08341 0.03587 -0.05445 0.00747 5 2 C 1S 0.14397 -0.26345 -0.17425 0.14123 -0.34799 6 1PX -0.01457 -0.06248 -0.03116 -0.09305 -0.05655 7 1PY -0.04761 0.08563 0.03548 -0.13499 -0.03352 8 1PZ -0.03494 0.02210 -0.00341 0.08535 0.01383 9 3 C 1S 0.08921 -0.31021 -0.14151 0.10926 0.37113 10 1PX -0.02672 0.01367 -0.03194 -0.12447 0.05109 11 1PY 0.03928 -0.09049 -0.02805 -0.04163 0.01022 12 1PZ 0.01718 -0.04563 -0.04839 0.11701 -0.00384 13 4 C 1S 0.10116 -0.27310 -0.14395 0.35311 0.16299 14 1PX -0.00171 -0.03621 -0.02180 -0.02676 0.07557 15 1PY 0.04795 -0.09253 -0.04753 0.08852 -0.04917 16 1PZ -0.02356 0.05764 0.00839 0.00737 -0.09752 17 5 H 1S 0.03841 -0.07348 -0.05424 0.14777 -0.05676 18 6 H 1S 0.02614 -0.07594 -0.04267 0.13013 0.06589 19 7 H 1S 0.02156 -0.09746 -0.04472 0.02224 0.17207 20 8 H 1S 0.04677 -0.07391 -0.06399 0.03675 -0.16194 21 9 S 1S 0.60943 0.10606 0.10007 -0.04457 -0.02022 22 1PX -0.12729 -0.26903 0.26934 0.00180 -0.05262 23 1PY -0.16390 0.07775 -0.24174 0.01691 -0.02014 24 1PZ 0.06225 0.02615 -0.14667 0.04500 -0.02507 25 1D 0 -0.04560 -0.01299 -0.01208 0.00825 -0.00664 26 1D+1 -0.04292 -0.02579 0.00207 0.00744 -0.00661 27 1D-1 0.02212 -0.00052 0.02329 -0.00652 -0.00422 28 1D+2 0.03778 0.04198 -0.05629 -0.00151 0.00713 29 1D-2 -0.05143 0.00477 -0.04211 0.00734 -0.00320 30 10 O 1S 0.46283 0.40678 -0.38582 -0.02774 0.07631 31 1PX 0.25086 0.14050 -0.09900 -0.01002 0.00910 32 1PY -0.04855 -0.00711 -0.02094 0.00251 -0.00684 33 1PZ -0.07107 -0.05438 0.01866 0.01521 -0.01368 34 11 O 1S 0.38050 -0.21645 0.61732 -0.07588 0.03545 35 1PX -0.12125 -0.03939 -0.10592 0.01915 0.03754 36 1PY 0.16584 -0.03566 0.17027 -0.03687 -0.03342 37 1PZ 0.08643 -0.05816 0.03291 0.02405 0.02385 38 12 C 1S 0.07715 -0.33127 -0.20277 -0.31860 0.28872 39 1PX -0.03657 0.05966 -0.00524 -0.13760 0.07022 40 1PY 0.00484 -0.00401 -0.01206 -0.08989 -0.19279 41 1PZ 0.01454 -0.03320 -0.02214 0.06781 -0.07191 42 13 C 1S 0.09586 -0.31222 -0.20576 -0.29239 -0.33524 43 1PX -0.03571 0.02284 -0.00694 -0.14018 0.05890 44 1PY -0.02631 0.06634 0.01796 -0.06298 -0.17934 45 1PZ 0.00354 -0.00081 -0.00965 0.08627 -0.06563 46 14 C 1S 0.01831 -0.14989 -0.12294 -0.34726 0.30600 47 1PX -0.01550 0.07823 0.04867 0.08863 -0.09069 48 1PY 0.00215 -0.00974 -0.00986 -0.04356 -0.04504 49 1PZ 0.00751 -0.04286 -0.03233 -0.05187 0.03916 50 15 H 1S 0.00557 -0.05136 -0.04644 -0.15123 0.08963 51 16 H 1S 0.00530 -0.04993 -0.04146 -0.11964 0.14039 52 17 C 1S 0.02723 -0.13592 -0.11840 -0.31345 -0.33681 53 1PX -0.01406 0.03618 0.02343 0.02108 0.08537 54 1PY -0.01844 0.07561 0.05403 0.10381 0.07289 55 1PZ 0.00299 -0.00849 -0.00912 0.00723 -0.03917 56 18 H 1S 0.00720 -0.04805 -0.04424 -0.14002 -0.10429 57 19 H 1S 0.00968 -0.04320 -0.04045 -0.10472 -0.14797 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 1 1 C 1S 0.29102 0.27479 -0.05387 -0.15730 0.20195 2 1PX -0.03888 -0.05562 -0.02950 0.02265 -0.10864 3 1PY 0.18126 -0.22785 0.22442 -0.04578 0.08971 4 1PZ 0.02146 0.06799 -0.00061 -0.07954 0.08437 5 2 C 1S 0.27437 -0.24974 0.27638 0.03133 -0.13711 6 1PX -0.11087 -0.08292 -0.11748 -0.00708 -0.19288 7 1PY -0.09729 -0.06285 0.14267 0.07561 -0.14511 8 1PZ 0.10498 0.08885 0.10142 -0.12672 0.12202 9 3 C 1S -0.33724 -0.19076 0.25699 0.01073 0.12448 10 1PX 0.09976 -0.10035 0.00878 -0.02730 0.19028 11 1PY 0.07606 -0.08586 -0.18250 -0.07815 0.11414 12 1PZ -0.08858 0.09592 -0.09865 0.12714 -0.14086 13 4 C 1S -0.25400 0.31619 -0.10326 0.12716 -0.23289 14 1PX -0.10198 -0.13677 0.08775 0.03486 0.00721 15 1PY 0.12119 0.02047 -0.09790 -0.09389 0.15080 16 1PZ 0.15132 0.15801 -0.14982 -0.04465 0.01530 17 5 H 1S 0.15103 0.17471 -0.01376 -0.11609 0.17402 18 6 H 1S -0.12286 0.19091 -0.04575 0.08855 -0.18387 19 7 H 1S -0.14891 -0.08228 0.24118 -0.00347 0.06484 20 8 H 1S 0.11842 -0.10622 0.24487 0.03036 -0.06846 21 9 S 1S 0.03621 -0.02965 -0.05068 0.48305 0.18338 22 1PX 0.03571 -0.03718 -0.00159 0.07598 0.00604 23 1PY 0.00525 -0.05086 0.02052 0.04409 0.00632 24 1PZ 0.02391 -0.05016 0.04848 0.00853 -0.00187 25 1D 0 0.00805 -0.00297 0.00463 0.00743 0.00293 26 1D+1 0.00346 -0.00692 0.00343 0.00859 -0.00190 27 1D-1 0.00464 0.00404 -0.00196 0.00153 -0.00405 28 1D+2 -0.00693 -0.00903 -0.00029 -0.01231 0.00127 29 1D-2 0.00058 -0.00460 0.00454 0.00297 -0.00177 30 10 O 1S -0.07646 0.00482 0.03313 -0.46373 -0.18792 31 1PX 0.00414 -0.01111 -0.01157 0.22391 0.10924 32 1PY 0.00240 -0.01338 0.00992 -0.00810 -0.01133 33 1PZ 0.01257 -0.01124 0.02396 -0.05703 -0.02902 34 11 O 1S -0.03826 0.04952 0.10126 -0.46678 -0.17056 35 1PX -0.03852 -0.07468 0.06055 -0.15647 -0.00891 36 1PY 0.04801 0.00618 -0.09055 0.24148 0.09268 37 1PZ -0.03255 -0.03576 0.01855 0.06514 0.03335 38 12 C 1S 0.11429 -0.15252 -0.23518 -0.09454 0.19072 39 1PX 0.19107 0.21733 0.07335 0.05182 -0.08652 40 1PY 0.01447 0.05175 -0.27501 -0.00494 -0.16361 41 1PZ -0.09960 -0.09093 -0.11055 -0.01144 -0.00693 42 13 C 1S -0.13669 -0.13257 -0.22258 -0.01167 -0.20529 43 1PX -0.08552 0.19031 -0.12496 -0.08294 0.15206 44 1PY -0.14351 0.18818 0.25557 0.04229 -0.01523 45 1PZ 0.03764 -0.06500 0.12043 0.01199 -0.10739 46 14 C 1S 0.36805 0.26024 0.17625 0.10780 -0.22134 47 1PX -0.01915 0.08249 0.11015 0.07726 -0.20028 48 1PY 0.00187 0.03996 -0.12435 -0.01269 -0.03569 49 1PZ 0.01032 -0.03105 -0.08883 -0.03649 0.08858 50 15 H 1S 0.15702 0.17642 0.08387 0.07625 -0.19597 51 16 H 1S 0.16221 0.12231 0.18646 0.08059 -0.14875 52 17 C 1S -0.31822 0.32235 0.18888 -0.03270 0.23914 53 1PX 0.02457 0.07425 -0.01260 -0.03134 0.14373 54 1PY 0.02425 0.04527 0.17895 0.01064 0.16589 55 1PZ -0.00798 -0.03196 0.03870 0.00528 -0.06507 56 18 H 1S -0.12577 0.20265 0.08858 -0.02808 0.20767 57 19 H 1S -0.14100 0.15069 0.19035 -0.00345 0.15957 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54765 1 1 C 1S -0.03604 0.01091 -0.17097 -0.06864 0.00835 2 1PX 0.21675 -0.13293 0.10663 -0.15196 0.15653 3 1PY 0.05246 0.25667 0.10028 -0.18467 -0.02352 4 1PZ -0.29302 0.01502 -0.11518 -0.09926 -0.09073 5 2 C 1S -0.02101 0.01763 0.19872 -0.00598 0.02201 6 1PX 0.04018 -0.23084 -0.13743 -0.13690 0.08570 7 1PY -0.28384 -0.08675 0.15137 0.12913 -0.05518 8 1PZ -0.06873 0.11495 0.11198 -0.24821 0.05039 9 3 C 1S -0.01956 0.09425 -0.12939 -0.10205 -0.04286 10 1PX -0.13306 -0.20466 -0.04222 -0.13323 -0.05151 11 1PY 0.20442 -0.23608 0.06855 0.13841 -0.00185 12 1PZ 0.13763 -0.01698 0.23047 -0.21479 -0.02399 13 4 C 1S -0.05227 -0.06458 0.17651 0.04284 0.02844 14 1PX 0.12408 0.04545 0.05908 -0.27177 0.00268 15 1PY 0.30002 -0.15701 -0.19120 -0.01461 0.09606 16 1PZ -0.18112 -0.22281 -0.01397 0.05146 0.02310 17 5 H 1S -0.25731 0.07064 -0.19349 -0.01342 -0.12143 18 6 H 1S -0.25813 -0.00502 0.17981 0.10776 -0.03731 19 7 H 1S -0.18363 0.15491 -0.20178 -0.06601 -0.01287 20 8 H 1S -0.18850 0.03501 0.24723 0.05808 -0.03011 21 9 S 1S -0.04480 0.02691 -0.06442 0.04714 0.02763 22 1PX 0.04500 -0.01624 0.01321 0.13914 -0.32965 23 1PY -0.02531 0.01402 -0.03442 0.16491 0.18628 24 1PZ 0.08933 0.11881 -0.03168 0.37477 -0.03916 25 1D 0 -0.00047 0.00587 0.00421 0.01051 -0.00124 26 1D+1 0.00697 0.00233 -0.00040 -0.00456 -0.00197 27 1D-1 -0.01288 -0.01429 0.01517 -0.03001 -0.01066 28 1D+2 0.00107 0.00137 -0.01900 0.02443 0.05892 29 1D-2 -0.00368 0.00881 -0.00337 -0.00580 0.03259 30 10 O 1S 0.05702 -0.07682 0.07433 -0.02918 -0.33209 31 1PX -0.03922 0.09272 -0.09432 0.14369 0.45354 32 1PY -0.01043 -0.00729 -0.00008 0.10533 0.06813 33 1PZ 0.05971 0.04835 0.02206 0.24989 -0.28064 34 11 O 1S -0.02231 0.02098 0.01657 0.08214 0.25917 35 1PX 0.04843 0.04883 -0.10774 0.35971 0.10628 36 1PY 0.00076 -0.11718 0.04661 -0.12869 -0.44963 37 1PZ 0.12388 0.10720 -0.06727 0.28539 -0.21337 38 12 C 1S -0.10336 -0.06987 0.18693 0.04994 0.00995 39 1PX -0.12876 0.01824 0.19208 -0.06246 0.10245 40 1PY 0.02658 0.31614 0.04833 0.01709 0.00390 41 1PZ 0.08541 0.01129 -0.01172 -0.18027 -0.00399 42 13 C 1S -0.09975 0.02630 -0.20387 -0.05275 -0.00966 43 1PX -0.05171 0.22605 -0.00380 -0.13467 0.01241 44 1PY -0.13611 -0.09895 -0.15459 -0.00282 -0.00244 45 1PZ 0.01243 -0.17701 0.01699 -0.14165 0.10043 46 14 C 1S 0.08660 -0.01817 -0.04832 0.00248 0.00424 47 1PX 0.24742 0.10952 -0.25771 -0.10765 -0.07009 48 1PY 0.03871 0.31739 0.16780 0.01315 0.04038 49 1PZ -0.11415 -0.00918 0.20690 -0.04936 0.07095 50 15 H 1S 0.18338 0.20042 -0.06814 -0.03350 -0.01876 51 16 H 1S 0.09851 -0.15642 -0.23347 -0.02039 -0.05797 52 17 C 1S 0.09136 -0.04694 0.03384 0.00580 -0.00101 53 1PX 0.17106 0.19038 0.18139 -0.03863 -0.00441 54 1PY 0.19100 -0.22799 0.26186 0.11635 0.03605 55 1PZ -0.06953 -0.16654 -0.04594 -0.06552 0.06935 56 18 H 1S 0.18207 0.12991 0.15268 0.01086 -0.02449 57 19 H 1S 0.09569 -0.22942 0.12369 0.06458 0.03877 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49411 1 1 C 1S 0.01959 -0.02961 0.03578 0.06211 0.00077 2 1PX 0.05697 -0.10387 0.16375 -0.04348 -0.13677 3 1PY 0.02870 -0.10236 0.04069 -0.09810 0.33615 4 1PZ 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0.12620 24 1PZ 0.22096 -0.02571 -0.15128 -0.07988 0.05243 25 1D 0 0.00460 -0.00827 0.00579 -0.00755 0.00090 26 1D+1 0.00499 -0.01029 -0.00520 0.00602 -0.02153 27 1D-1 -0.02489 0.00602 0.03029 0.00414 0.00907 28 1D+2 -0.04145 0.01005 0.01758 0.00294 0.00730 29 1D-2 0.03846 -0.02295 -0.06945 -0.02534 -0.04161 30 10 O 1S -0.02664 -0.03056 0.11479 0.05544 -0.00249 31 1PX 0.02002 0.06222 -0.13247 -0.08932 0.07641 32 1PY -0.26601 0.11141 0.40083 0.11159 0.21162 33 1PZ 0.18412 -0.03863 -0.05304 -0.04802 0.08923 34 11 O 1S -0.06365 0.05262 0.02821 -0.03304 0.05501 35 1PX -0.22422 0.07806 0.23848 0.07233 0.09803 36 1PY -0.13522 0.00674 0.23934 0.11086 0.02666 37 1PZ 0.27266 -0.00749 -0.20859 0.00305 -0.00483 38 12 C 1S -0.02460 0.02880 -0.07791 -0.00651 0.04390 39 1PX 0.28647 -0.10858 0.15760 0.12172 0.02611 40 1PY -0.06493 -0.10042 -0.03865 0.05875 0.11793 41 1PZ -0.11777 0.08727 -0.18287 -0.08092 0.07475 42 13 C 1S -0.01059 -0.04798 -0.03314 -0.04108 0.04609 43 1PX 0.12807 0.17917 0.06600 -0.10305 0.08193 44 1PY 0.27208 0.16213 0.21256 0.05923 -0.08449 45 1PZ 0.01750 -0.09120 -0.10246 0.04504 -0.01960 46 14 C 1S 0.00956 0.01146 -0.00634 0.03472 0.03105 47 1PX -0.26264 0.11235 -0.19394 -0.02275 -0.02250 48 1PY -0.07598 -0.02656 -0.07402 0.50518 -0.22497 49 1PZ 0.14359 -0.03232 0.02712 0.10706 0.00598 50 15 H 1S -0.18069 0.04715 -0.13326 0.25358 -0.13949 51 16 H 1S -0.05177 0.04943 -0.01138 -0.33562 0.15495 52 17 C 1S 0.00806 -0.01149 0.02047 -0.03597 0.02598 53 1PX -0.20076 -0.08114 -0.00479 -0.29582 -0.23046 54 1PY -0.20159 -0.20152 -0.24711 0.21341 0.16071 55 1PZ 0.11674 0.00773 -0.10490 0.20587 0.20225 56 18 H 1S -0.18194 -0.07463 0.01968 -0.23977 -0.20812 57 19 H 1S -0.04631 -0.10199 -0.17293 0.23811 0.22671 21 22 23 24 25 O O O O O Eigenvalues -- -0.47360 -0.45719 -0.44430 -0.43759 -0.42662 1 1 C 1S 0.00334 -0.02448 -0.01578 -0.00673 0.00551 2 1PX 0.09085 0.17833 0.05460 0.09641 0.15393 3 1PY -0.05896 0.15368 0.09927 -0.12717 -0.08300 4 1PZ 0.11422 -0.17850 0.17043 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0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838673 Mulliken charges: 1 1 C 0.003168 2 C -0.349721 3 C 0.122922 4 C -0.353797 5 H 0.146557 6 H 0.172576 7 H 0.145129 8 H 0.171407 9 S 1.189853 10 O -0.628667 11 O -0.624149 12 C -0.008110 13 C 0.099442 14 C -0.327575 15 H 0.160329 16 H 0.158192 17 C -0.400776 18 H 0.161892 19 H 0.161327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149725 2 C -0.178315 3 C 0.268051 4 C -0.181221 9 S 1.189853 10 O -0.628667 11 O -0.624149 12 C -0.008110 13 C 0.099442 14 C -0.009054 17 C -0.077556 APT charges: 1 1 C 0.309585 2 C -0.612476 3 C 0.339170 4 C -0.744560 5 H 0.163253 6 H 0.217042 7 H 0.145201 8 H 0.185947 9 S 1.275842 10 O -0.762048 11 O -0.566563 12 C -0.023566 13 C 0.219202 14 C -0.397901 15 H 0.166709 16 H 0.215829 17 C -0.519310 18 H 0.170374 19 H 0.218242 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472838 2 C -0.426529 3 C 0.484371 4 C -0.527517 9 S 1.275842 10 O -0.762048 11 O -0.566563 12 C -0.023566 13 C 0.219202 14 C -0.015363 17 C -0.130694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4731 Y= 0.3383 Z= 0.0809 Tot= 2.4974 N-N= 3.477623098755D+02 E-N=-6.237524389393D+02 KE=-3.449004191737D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170727 -0.927988 2 O -1.109360 -1.039671 3 O -1.070072 -0.910553 4 O -1.018424 -1.022796 5 O -0.994986 -1.003379 6 O -0.902385 -0.909146 7 O -0.850856 -0.862415 8 O -0.774923 -0.775775 9 O -0.749842 -0.639450 10 O -0.719564 -0.713616 11 O -0.636350 -0.628311 12 O -0.612123 -0.580062 13 O -0.603499 -0.608316 14 O -0.586167 -0.493938 15 O -0.547646 -0.401900 16 O -0.543862 -0.468364 17 O -0.528219 -0.520679 18 O -0.521171 -0.435051 19 O -0.514934 -0.520562 20 O -0.494113 -0.478161 21 O -0.473595 -0.384945 22 O -0.457195 -0.441300 23 O -0.444300 -0.383736 24 O -0.437592 -0.394236 25 O -0.426621 -0.333444 26 O -0.405886 -0.387249 27 O -0.375543 -0.363653 28 O -0.350543 -0.278893 29 O -0.314134 -0.337431 30 V -0.032860 -0.297187 31 V -0.015033 -0.161490 32 V 0.014969 -0.156436 33 V 0.024362 -0.268622 34 V 0.047548 -0.207664 35 V 0.079100 -0.202392 36 V 0.097052 -0.080082 37 V 0.130785 -0.220401 38 V 0.134649 -0.223543 39 V 0.148251 -0.239191 40 V 0.163243 -0.183410 41 V 0.169331 -0.213334 42 V 0.184617 -0.243103 43 V 0.193209 -0.210244 44 V 0.202725 -0.185517 45 V 0.207497 -0.241318 46 V 0.209041 -0.240917 47 V 0.211133 -0.227797 48 V 0.215972 -0.239483 49 V 0.219399 -0.240666 50 V 0.221918 -0.234860 51 V 0.226235 -0.247095 52 V 0.233682 -0.249050 53 V 0.269936 -0.070481 54 V 0.280072 -0.125983 55 V 0.285758 -0.105903 56 V 0.291364 -0.109248 57 V 0.322433 -0.042681 Total kinetic energy from orbitals=-3.449004191737D+01 Exact polarizability: 120.736 -11.409 119.332 -18.419 3.488 76.865 Approx polarizability: 95.244 -15.579 98.103 -20.907 3.372 65.982 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 --- -453.7079 -0.5809 -0.1592 -0.1100 0.9683 1.7715 Low frequencies --- 2.8371 57.3921 91.9003 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2512038 41.3768905 34.4262718 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 -- -453.7079 57.3921 91.9003 Red. masses -- 9.2007 3.7855 7.4136 Frc consts -- 1.1159 0.0073 0.0369 IR Inten -- 35.5427 0.1061 6.8348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 0.03 -0.06 -0.01 0.06 -0.15 0.10 2 6 0.20 0.01 0.32 0.04 -0.04 0.03 -0.03 -0.11 0.11 3 6 0.35 -0.17 0.37 -0.02 -0.01 -0.08 0.03 -0.05 0.01 4 6 0.07 -0.05 -0.04 -0.02 -0.04 -0.08 0.10 -0.11 0.06 5 1 -0.19 -0.05 -0.16 0.06 -0.08 0.02 0.10 -0.20 0.13 6 1 -0.24 0.03 -0.12 -0.06 -0.05 -0.14 0.18 -0.14 0.07 7 1 0.28 -0.10 0.24 -0.05 0.03 -0.14 0.07 -0.03 0.00 8 1 0.11 0.04 0.14 0.07 -0.05 0.09 -0.06 -0.15 0.15 9 16 -0.09 -0.04 -0.11 -0.02 0.05 0.04 0.11 -0.01 0.00 10 8 -0.02 0.04 -0.02 -0.01 -0.01 0.08 0.09 0.41 -0.20 11 8 -0.27 0.16 -0.27 0.00 0.09 -0.04 -0.06 -0.15 0.13 12 6 0.01 -0.03 0.04 0.04 -0.03 0.04 -0.04 0.01 -0.01 13 6 0.01 -0.02 0.02 -0.02 -0.01 -0.06 -0.10 -0.02 0.01 14 6 0.00 0.02 -0.02 0.16 -0.07 0.27 -0.06 0.09 -0.06 15 1 -0.08 0.05 -0.14 0.22 -0.09 0.40 -0.11 0.13 -0.07 16 1 0.04 0.02 0.03 0.21 -0.08 0.34 -0.01 0.12 -0.08 17 6 -0.01 -0.01 -0.02 -0.14 0.02 -0.25 -0.25 0.04 -0.13 18 1 -0.05 0.00 -0.08 -0.20 0.03 -0.35 -0.33 0.12 -0.24 19 1 0.01 -0.01 0.01 -0.18 0.04 -0.32 -0.32 0.02 -0.13 4 5 6 A A A Frequencies -- 145.8240 175.8437 222.9755 Red. masses -- 6.3136 10.7382 5.6728 Frc consts -- 0.0791 0.1956 0.1662 IR Inten -- 4.2295 6.3279 16.5191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.09 0.20 -0.02 0.14 0.10 0.05 0.13 2 6 0.01 -0.01 0.14 0.11 -0.02 0.10 0.19 0.08 0.29 3 6 -0.06 -0.04 0.10 0.00 0.01 -0.04 -0.20 0.11 -0.16 4 6 -0.13 -0.02 0.05 0.14 -0.01 0.06 -0.12 0.06 -0.10 5 1 -0.08 0.00 0.08 0.33 -0.04 0.25 0.19 0.02 0.21 6 1 -0.19 -0.01 0.01 0.19 -0.02 0.09 -0.21 0.07 -0.20 7 1 -0.06 -0.05 0.13 -0.10 0.03 -0.11 -0.21 0.13 -0.20 8 1 0.07 -0.01 0.19 0.16 -0.02 0.15 0.23 0.07 0.35 9 16 0.14 0.10 0.02 -0.13 0.07 0.12 0.04 -0.11 -0.05 10 8 0.09 -0.22 -0.04 -0.34 -0.12 -0.55 0.06 -0.06 -0.05 11 8 0.23 0.17 -0.06 0.03 0.16 0.14 -0.06 -0.16 -0.08 12 6 -0.06 -0.04 0.05 0.04 -0.02 -0.03 -0.10 0.08 -0.03 13 6 -0.04 -0.03 0.05 0.06 -0.03 0.00 0.04 0.09 0.09 14 6 -0.19 -0.03 -0.18 0.05 -0.07 -0.01 -0.06 0.01 0.06 15 1 -0.24 -0.02 -0.33 0.09 -0.10 0.01 0.06 -0.06 0.22 16 1 -0.26 -0.03 -0.25 0.00 -0.08 -0.02 -0.14 0.01 -0.01 17 6 -0.15 -0.01 -0.17 0.10 -0.05 -0.01 0.05 0.07 0.00 18 1 -0.23 -0.01 -0.30 0.08 -0.08 -0.06 -0.06 0.05 -0.19 19 1 -0.16 0.01 -0.23 0.16 -0.04 0.02 0.18 0.07 0.11 7 8 9 A A A Frequencies -- 261.7625 307.3701 329.3085 Red. masses -- 4.4654 12.7303 2.6951 Frc consts -- 0.1803 0.7086 0.1722 IR Inten -- 0.1921 57.4790 7.5400 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 0.02 -0.01 0.05 2 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 -0.04 0.00 0.02 3 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 -0.04 -0.04 -0.01 4 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 -0.01 0.04 5 1 0.37 -0.01 0.33 -0.17 -0.05 -0.19 0.07 -0.02 0.10 6 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 0.04 -0.01 0.08 7 1 -0.18 0.00 -0.06 0.05 -0.03 -0.02 -0.06 -0.03 -0.01 8 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 -0.05 0.00 0.01 9 16 0.01 0.08 -0.14 0.18 0.30 -0.02 -0.03 -0.01 -0.04 10 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 0.03 0.02 11 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 0.06 0.03 -0.01 12 6 -0.10 0.00 -0.07 -0.03 -0.01 -0.03 -0.06 -0.03 0.01 13 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 -0.06 -0.04 0.01 14 6 -0.04 -0.10 0.08 0.04 0.16 0.05 -0.01 0.24 0.05 15 1 0.02 -0.15 0.10 -0.06 0.27 0.15 -0.18 0.42 0.17 16 1 -0.05 -0.15 0.18 0.20 0.23 0.03 0.22 0.36 -0.03 17 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 0.14 -0.17 -0.10 18 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 0.15 -0.43 -0.15 19 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 0.37 -0.05 -0.19 10 11 12 A A A Frequencies -- 340.1475 402.0688 429.1362 Red. masses -- 11.7556 2.5725 3.0360 Frc consts -- 0.8014 0.2450 0.3294 IR Inten -- 81.9364 0.1854 7.8724 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.01 0.08 0.08 0.10 -0.05 -0.01 -0.06 2 6 -0.13 0.06 -0.14 0.05 0.00 -0.05 0.07 0.01 0.09 3 6 0.00 -0.08 0.03 -0.03 -0.05 0.02 0.04 -0.05 0.03 4 6 -0.02 0.07 -0.01 -0.14 0.06 -0.03 -0.03 -0.03 -0.03 5 1 0.17 0.11 0.13 0.25 0.17 0.25 -0.12 -0.02 -0.12 6 1 -0.04 0.10 0.07 -0.36 0.11 -0.13 -0.05 -0.01 -0.02 7 1 0.02 -0.11 0.10 -0.10 -0.09 0.06 0.13 -0.10 0.13 8 1 -0.12 0.09 -0.16 0.14 0.05 -0.08 0.16 0.01 0.21 9 16 0.18 -0.09 0.37 -0.01 0.01 -0.02 0.00 0.00 -0.01 10 8 0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 0.01 11 8 -0.13 0.00 -0.42 0.00 0.00 0.03 0.10 0.03 0.15 12 6 -0.16 0.00 -0.14 0.07 -0.12 -0.03 -0.12 0.03 -0.20 13 6 -0.15 0.03 -0.21 0.04 -0.12 -0.08 -0.11 0.04 -0.19 14 6 -0.02 0.05 0.10 0.10 0.09 -0.04 0.00 -0.02 0.05 15 1 -0.12 0.13 0.08 -0.10 0.27 -0.02 -0.09 0.02 -0.13 16 1 0.19 0.04 0.33 0.32 0.19 -0.06 0.22 -0.11 0.46 17 6 0.03 -0.03 0.06 -0.12 -0.01 0.08 0.02 0.01 0.06 18 1 0.09 -0.06 0.15 -0.08 0.24 0.20 -0.12 0.07 -0.17 19 1 0.13 -0.04 0.19 -0.35 -0.13 0.16 0.27 -0.09 0.50 13 14 15 A A A Frequencies -- 454.9419 492.4455 550.1950 Red. masses -- 2.7994 3.6305 3.5543 Frc consts -- 0.3414 0.5187 0.6339 IR Inten -- 7.2965 3.6490 2.4890 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 2 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 3 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 4 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 5 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 6 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 7 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 8 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 9 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 10 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 11 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 12 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 13 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 14 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 15 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 16 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 17 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 18 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 19 1 0.07 0.15 -0.19 -0.16 0.05 0.11 -0.26 -0.01 -0.26 16 17 18 A A A Frequencies -- 599.2395 604.6233 721.5829 Red. masses -- 1.1494 1.4052 3.4750 Frc consts -- 0.2432 0.3027 1.0660 IR Inten -- 6.5054 4.0137 4.1186 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 -0.04 -0.03 0.04 0.00 0.00 -0.07 2 6 -0.04 0.00 -0.06 0.02 -0.06 0.00 0.03 0.05 0.06 3 6 0.04 -0.02 0.03 0.01 0.03 0.06 -0.05 0.05 -0.01 4 6 -0.03 0.00 -0.02 -0.05 -0.03 0.03 0.03 -0.04 0.05 5 1 0.09 0.02 0.07 -0.01 0.02 0.06 -0.04 0.00 -0.10 6 1 -0.11 0.02 -0.07 -0.03 -0.05 -0.01 0.06 -0.04 0.08 7 1 0.08 -0.03 0.06 0.10 -0.02 0.16 -0.25 0.17 -0.26 8 1 -0.12 0.00 -0.14 0.08 -0.06 0.08 0.23 0.03 0.33 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 8 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 12 6 -0.01 0.01 0.00 -0.02 0.04 -0.09 0.16 -0.05 0.26 13 6 0.02 0.00 0.04 -0.02 0.02 -0.08 -0.18 0.03 -0.26 14 6 -0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 -0.04 15 1 0.16 -0.08 0.30 0.32 -0.12 0.54 0.07 -0.03 0.03 16 1 -0.18 0.06 -0.30 -0.22 0.11 -0.47 -0.21 0.08 -0.41 17 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 -0.03 0.03 18 1 -0.31 0.08 -0.51 0.22 -0.04 0.30 -0.04 -0.01 -0.02 19 1 0.30 -0.08 0.45 -0.12 0.06 -0.24 0.21 -0.10 0.39 19 20 21 A A A Frequencies -- 783.7121 824.2930 840.9509 Red. masses -- 1.3372 5.2221 3.0396 Frc consts -- 0.4839 2.0906 1.2665 IR Inten -- 115.6772 0.1220 1.2026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 2 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 3 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 4 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 5 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.08 0.14 -0.16 6 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 7 1 0.40 -0.14 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 8 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 9 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 11 8 0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 -0.01 0.00 12 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 13 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 14 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 15 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 16 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 17 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 18 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 19 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 22 23 24 A A A Frequencies -- 863.4980 920.1981 945.9559 Red. masses -- 2.6203 1.4089 1.5570 Frc consts -- 1.1511 0.7029 0.8209 IR Inten -- 4.6637 4.4446 7.6760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 2 6 0.02 -0.02 -0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 3 6 -0.01 0.04 0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 4 6 -0.09 -0.02 -0.08 0.08 0.03 0.04 -0.02 0.02 0.01 5 1 0.34 0.07 0.31 0.27 0.01 0.27 -0.03 0.10 0.02 6 1 0.62 -0.09 0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 7 1 -0.04 0.12 -0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 8 1 -0.05 0.01 -0.17 0.47 -0.01 0.55 0.16 -0.01 0.05 9 16 0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 10 8 0.14 -0.03 -0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 11 8 -0.11 0.18 0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 12 6 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 13 6 0.01 -0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 14 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 15 1 0.02 -0.02 -0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 16 1 -0.07 -0.02 0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 17 6 0.00 -0.03 -0.01 0.01 0.02 0.01 -0.02 0.01 0.02 18 1 -0.02 0.04 -0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 19 1 -0.05 -0.06 0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 25 26 27 A A A Frequencies -- 950.0990 981.8103 988.0953 Red. masses -- 1.5577 1.6253 1.5651 Frc consts -- 0.8285 0.9231 0.9003 IR Inten -- 3.4853 13.3138 44.2162 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 2 6 0.09 -0.07 -0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 3 6 -0.01 0.02 -0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 4 6 -0.01 0.03 -0.02 0.00 0.00 0.01 0.09 -0.01 0.07 5 1 -0.16 0.15 -0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 6 1 0.05 0.03 0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 7 1 0.14 -0.03 0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 8 1 0.19 -0.03 0.00 0.20 -0.04 0.41 -0.20 0.01 -0.28 9 16 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 10 8 0.02 0.00 -0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 11 8 -0.01 0.02 0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 12 6 0.00 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 13 6 -0.04 0.00 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 14 6 -0.02 -0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 15 1 -0.14 0.10 0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 16 1 0.12 0.06 -0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 17 6 -0.12 0.04 0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 18 1 -0.07 -0.65 -0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 19 1 0.42 0.31 -0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 28 29 30 A A A Frequencies -- 1025.9998 1039.1598 1137.2879 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1928 115.8900 13.2661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.04 0.10 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.07 0.00 3 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 5 1 -0.03 -0.01 -0.03 0.01 0.00 0.01 -0.10 0.14 0.06 6 1 0.01 0.00 0.01 0.01 -0.01 -0.01 0.06 -0.22 -0.16 7 1 -0.03 0.00 -0.01 -0.06 0.01 -0.03 0.48 0.25 -0.34 8 1 0.06 0.00 0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 -0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 13 6 0.03 -0.01 0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 14 6 0.02 -0.01 0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 15 1 -0.10 0.04 -0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 16 1 -0.09 0.04 -0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 17 6 -0.08 0.02 -0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 18 1 0.34 -0.08 0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 19 1 0.33 -0.11 0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 31 32 33 A A A Frequencies -- 1146.7149 1160.5364 1182.5584 Red. masses -- 1.4851 11.1659 1.0783 Frc consts -- 1.1506 8.8605 0.8885 IR Inten -- 40.9920 200.8911 2.6855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 2 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 3 6 0.01 -0.07 -0.05 -0.08 0.00 -0.05 0.02 -0.01 -0.02 4 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 5 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 6 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 7 1 0.29 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 8 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 9 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 10 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 11 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 12 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 13 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 14 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 15 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 16 1 0.20 0.07 -0.09 0.11 0.04 -0.04 -0.01 -0.01 0.01 17 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 18 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 19 1 -0.16 -0.13 0.07 -0.06 -0.06 0.05 -0.05 -0.03 0.02 34 35 36 A A A Frequencies -- 1244.5296 1305.5717 1328.9148 Red. masses -- 1.3881 1.3336 1.2448 Frc consts -- 1.2667 1.3393 1.2952 IR Inten -- 0.3011 15.3389 17.5552 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.05 0.00 -0.02 0.01 0.03 2 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 -0.02 0.04 0.00 3 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 0.01 -0.02 -0.03 4 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 -0.04 0.01 5 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 -0.03 0.01 0.03 6 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 -0.03 -0.01 0.03 7 1 -0.43 -0.35 0.33 -0.11 -0.07 0.12 -0.10 -0.11 0.07 8 1 0.47 0.33 -0.39 0.11 0.12 -0.10 -0.12 -0.05 0.10 9 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.12 0.02 0.01 -0.06 -0.01 0.04 0.07 -0.01 13 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 0.07 -0.01 -0.04 14 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.02 15 1 -0.07 0.06 0.05 -0.18 0.19 0.13 -0.33 0.35 0.25 16 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 -0.36 -0.22 0.14 17 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.03 0.00 18 1 0.00 0.10 0.02 0.00 0.34 0.06 0.02 -0.50 -0.10 19 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 -0.32 -0.18 0.17 37 38 39 A A A Frequencies -- 1344.2814 1371.2796 1435.2374 Red. masses -- 1.3863 2.4109 4.2122 Frc consts -- 1.4760 2.6710 5.1122 IR Inten -- 5.1500 31.9647 6.5206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.03 0.02 0.04 -0.13 0.12 0.16 2 6 0.06 0.00 -0.04 -0.03 0.06 0.01 0.19 0.13 -0.17 3 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 0.16 0.13 -0.15 4 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 -0.23 0.01 5 1 0.02 -0.29 0.00 -0.03 0.03 0.03 -0.08 -0.44 0.14 6 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 -0.24 0.04 0.32 7 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 -0.19 -0.21 0.19 8 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 -0.26 -0.19 0.27 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 0.06 -0.01 0.02 0.22 0.04 -0.03 -0.13 -0.01 13 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 -0.11 0.06 0.07 14 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 -0.01 0.01 0.01 15 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 0.05 -0.08 -0.05 16 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 17 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 -0.01 -0.03 0.00 18 1 -0.03 0.45 0.10 -0.04 0.18 0.05 -0.03 0.12 0.04 19 1 0.32 0.15 -0.17 0.39 0.19 -0.19 0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 1499.7894 1604.7664 1763.8356 Red. masses -- 10.2180 8.7242 9.9428 Frc consts -- 13.5418 13.2372 18.2253 IR Inten -- 258.7888 48.8197 7.7305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.52 0.01 0.11 0.39 -0.17 -0.01 -0.02 0.00 2 6 -0.11 -0.29 0.03 -0.18 -0.34 0.19 -0.05 -0.02 0.04 3 6 -0.28 0.02 0.22 0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 0.29 -0.28 -0.39 -0.23 -0.04 0.31 -0.02 0.01 0.02 5 1 0.06 0.09 0.05 0.12 -0.30 -0.09 0.00 0.01 0.03 6 1 0.10 0.01 0.01 0.09 -0.28 -0.18 0.00 -0.01 0.01 7 1 -0.12 0.01 0.23 -0.04 -0.18 -0.02 0.06 0.00 -0.04 8 1 0.02 -0.20 0.17 0.12 -0.08 -0.08 0.09 0.08 -0.06 9 16 -0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.08 -0.08 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.03 0.01 0.00 0.01 -0.04 -0.01 0.27 -0.10 -0.16 13 6 0.00 0.04 0.03 0.03 -0.03 -0.02 0.27 0.57 -0.07 14 6 0.03 0.00 -0.02 -0.06 0.00 0.03 -0.21 0.03 0.11 15 1 -0.02 0.04 0.02 -0.02 -0.05 -0.02 -0.07 -0.10 0.02 16 1 0.00 -0.02 0.01 0.00 0.03 0.01 -0.08 0.09 0.05 17 6 0.02 -0.01 -0.02 0.04 0.06 -0.01 -0.23 -0.43 0.06 18 1 0.01 0.05 -0.02 0.05 -0.03 -0.03 -0.22 -0.01 0.13 19 1 -0.02 -0.03 0.03 -0.03 0.02 0.02 0.08 -0.23 -0.09 43 44 45 A A A Frequencies -- 1768.1951 2723.4163 2729.5756 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0619 4.7830 4.8046 IR Inten -- 7.0306 37.1283 41.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 -0.05 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 0.05 6 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 7 1 0.09 0.05 -0.03 -0.03 0.13 0.09 0.00 -0.01 0.00 8 1 -0.05 0.00 0.03 -0.01 0.02 0.01 0.06 -0.14 -0.05 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.54 -0.04 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.44 0.05 0.23 0.02 0.08 0.01 0.00 0.01 0.00 15 1 -0.16 -0.22 0.04 -0.48 -0.51 0.13 -0.05 -0.05 0.01 16 1 -0.07 0.24 0.09 0.26 -0.56 -0.26 0.03 -0.06 -0.03 17 6 0.12 0.21 -0.04 -0.01 0.00 0.00 0.06 -0.04 -0.05 18 1 0.11 0.01 -0.07 0.06 0.01 -0.04 -0.61 -0.12 0.35 19 1 -0.08 0.10 0.07 0.02 -0.06 -0.02 -0.19 0.60 0.23 46 47 48 A A A Frequencies -- 2736.1504 2739.2920 2750.0906 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.5958 34.8023 135.0889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 3 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 6 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 7 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 8 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.27 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.09 0.10 -0.03 0.01 0.01 0.00 -0.01 -0.01 0.00 16 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 18 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 19 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 49 50 51 A A A Frequencies -- 2769.2435 2780.2978 2790.1362 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5267 217.4867 151.8686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.13 0.00 -0.15 -0.01 0.00 0.01 -0.03 0.00 0.03 6 1 0.34 0.82 -0.33 -0.04 -0.09 0.04 -0.02 -0.06 0.02 7 1 -0.03 0.12 0.08 0.01 -0.04 -0.02 0.01 -0.03 -0.02 8 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 -0.05 0.01 0.03 -0.02 0.00 0.01 15 1 0.06 0.08 -0.02 0.39 0.46 -0.10 0.17 0.20 -0.04 16 1 0.03 -0.09 -0.04 0.22 -0.58 -0.24 0.10 -0.25 -0.11 17 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.05 0.01 18 1 0.03 0.00 -0.02 -0.23 -0.03 0.14 0.53 0.06 -0.32 19 1 -0.01 0.02 0.01 0.10 -0.26 -0.11 -0.22 0.58 0.25 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.840021915.425982100.86003 X 0.99861 0.02359 -0.04720 Y -0.02258 0.99950 0.02196 Z 0.04770 -0.02086 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55871 0.94221 0.85905 1 imaginary frequencies ignored. Zero-point vibrational energy 344896.7 (Joules/Mol) 82.43230 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.57 132.22 209.81 253.00 320.81 (Kelvin) 376.62 442.24 473.80 489.40 578.49 617.43 654.56 708.52 791.61 862.17 869.92 1038.20 1127.59 1185.97 1209.94 1242.38 1323.96 1361.02 1366.98 1412.60 1421.65 1476.18 1495.12 1636.30 1649.86 1669.75 1701.44 1790.60 1878.42 1912.01 1934.12 1972.96 2064.98 2157.86 2308.90 2537.76 2544.04 3918.38 3927.25 3936.71 3941.23 3956.76 3984.32 4000.22 4014.38 Zero-point correction= 0.131364 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148029 Sum of electronic and thermal Enthalpies= 0.148973 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.848 38.738 98.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.376 Vibration 8 0.712 1.617 1.263 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.861 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103228D-43 -43.986203 -101.281975 Total V=0 0.273538D+17 16.437018 37.847632 Vib (Bot) 0.156056D-57 -57.806719 -133.104889 Vib (Bot) 1 0.359917D+01 0.556203 1.280704 Vib (Bot) 2 0.223652D+01 0.349572 0.804919 Vib (Bot) 3 0.139216D+01 0.143689 0.330856 Vib (Bot) 4 0.114383D+01 0.058362 0.134384 Vib (Bot) 5 0.885997D+00 -0.052568 -0.121042 Vib (Bot) 6 0.741370D+00 -0.129965 -0.299255 Vib (Bot) 7 0.616132D+00 -0.210326 -0.484294 Vib (Bot) 8 0.567631D+00 -0.245934 -0.566284 Vib (Bot) 9 0.545845D+00 -0.262931 -0.605421 Vib (Bot) 10 0.442626D+00 -0.353963 -0.815030 Vib (Bot) 11 0.406296D+00 -0.391158 -0.900674 Vib (Bot) 12 0.375428D+00 -0.425474 -0.979690 Vib (Bot) 13 0.335980D+00 -0.473687 -1.090704 Vib (Bot) 14 0.285177D+00 -0.544885 -1.254644 Vib (Bot) 15 0.249377D+00 -0.603144 -1.388790 Vib (Bot) 16 0.245788D+00 -0.609439 -1.403285 Vib (V=0) 0.413525D+03 2.616502 6.024718 Vib (V=0) 1 0.413374D+01 0.616343 1.419182 Vib (V=0) 2 0.279172D+01 0.445873 1.026660 Vib (V=0) 3 0.197922D+01 0.296495 0.682705 Vib (V=0) 4 0.174834D+01 0.242626 0.558667 Vib (V=0) 5 0.151735D+01 0.181084 0.416962 Vib (V=0) 6 0.139422D+01 0.144331 0.332335 Vib (V=0) 7 0.129349D+01 0.111761 0.257340 Vib (V=0) 8 0.125644D+01 0.099143 0.228284 Vib (V=0) 9 0.124023D+01 0.093504 0.215300 Vib (V=0) 10 0.116777D+01 0.067358 0.155097 Vib (V=0) 11 0.114426D+01 0.058526 0.134762 Vib (V=0) 12 0.112526D+01 0.051252 0.118011 Vib (V=0) 13 0.110240D+01 0.042338 0.097487 Vib (V=0) 14 0.107561D+01 0.031655 0.072887 Vib (V=0) 15 0.105874D+01 0.024789 0.057078 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772684D+06 5.888002 13.557625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008505 -0.000044382 -0.000024883 2 6 -0.000024452 0.000010164 -0.000003314 3 6 -0.000063771 0.000000595 0.000045841 4 6 0.000037344 0.000023005 -0.000021439 5 1 -0.000000153 0.000000167 0.000000683 6 1 -0.000005023 0.000002381 -0.000006448 7 1 0.000001881 0.000004128 -0.000005216 8 1 0.000002224 0.000002356 0.000000012 9 16 0.000013353 -0.000012273 0.000004364 10 8 -0.000002110 0.000003959 0.000006308 11 8 0.000001402 0.000007680 0.000009355 12 6 0.000022726 0.000003513 0.000017601 13 6 0.000012756 0.000000996 -0.000013009 14 6 -0.000000859 0.000000944 -0.000007289 15 1 0.000000106 0.000000036 -0.000000300 16 1 0.000000347 -0.000000476 0.000000492 17 6 -0.000004322 -0.000002970 -0.000002719 18 1 0.000000399 0.000000003 -0.000000363 19 1 -0.000000353 0.000000171 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063771 RMS 0.000015602 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060800 RMS 0.000011841 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 --- -0.06431 0.00216 0.01086 0.01141 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04199 0.04422 0.04655 Eigenvalues --- 0.06075 0.07774 0.07988 0.08517 0.08589 Eigenvalues --- 0.09250 0.10117 0.10408 0.10655 0.10774 Eigenvalues --- 0.10868 0.14120 0.14728 0.14866 0.16119 Eigenvalues --- 0.18471 0.22898 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27182 0.27647 0.27936 0.28115 Eigenvalues --- 0.28707 0.36842 0.37733 0.39066 0.45011 Eigenvalues --- 0.49933 0.53978 0.61809 0.75672 0.76879 Eigenvalues --- 0.83729 Eigenvectors required to have negative eigenvalues: R8 R12 D2 D9 D4 1 0.77727 -0.21998 0.18899 -0.18256 0.16063 R2 R1 D17 R6 D22 1 0.15887 -0.15201 -0.14968 -0.14630 0.14241 Angle between quadratic step and forces= 79.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039683 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62299 0.00001 0.00000 0.00000 0.00000 2.62300 R2 2.66846 -0.00004 0.00000 -0.00003 -0.00003 2.66843 R3 2.06350 0.00000 0.00000 0.00001 0.00001 2.06352 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79264 0.00001 0.00000 0.00006 0.00006 2.79270 R6 2.62408 -0.00006 0.00000 -0.00015 -0.00015 2.62393 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 3.67279 -0.00002 0.00000 0.00026 0.00026 3.67305 R9 2.81287 0.00001 0.00000 0.00005 0.00005 2.81291 R10 2.05117 0.00000 0.00000 0.00001 0.00001 2.05119 R11 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R12 2.78080 -0.00001 0.00000 -0.00007 -0.00007 2.78073 R13 2.81186 -0.00001 0.00000 -0.00001 -0.00001 2.81185 R14 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R15 2.53488 0.00000 0.00000 -0.00001 -0.00001 2.53487 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.09096 0.00001 0.00000 0.00006 0.00006 2.09101 A2 2.10146 0.00000 0.00000 -0.00004 -0.00004 2.10142 A3 2.08282 0.00000 0.00000 -0.00001 -0.00001 2.08281 A4 2.09265 0.00001 0.00000 0.00004 0.00004 2.09269 A5 2.09837 -0.00001 0.00000 0.00001 0.00001 2.09838 A6 2.03312 0.00000 0.00000 -0.00002 -0.00002 2.03309 A7 2.11545 0.00000 0.00000 0.00011 0.00011 2.11557 A8 1.70031 -0.00002 0.00000 -0.00006 -0.00006 1.70025 A9 2.08770 0.00002 0.00000 0.00000 0.00000 2.08770 A10 1.66700 0.00002 0.00000 -0.00009 -0.00009 1.66690 A11 2.04578 -0.00001 0.00000 -0.00009 -0.00009 2.04569 A12 1.58666 0.00000 0.00000 0.00006 0.00006 1.58672 A13 2.06054 0.00000 0.00000 -0.00002 -0.00002 2.06052 A14 2.09729 0.00000 0.00000 -0.00004 -0.00004 2.09725 A15 2.11447 0.00000 0.00000 0.00002 0.00002 2.11449 A16 2.24477 0.00001 0.00000 0.00010 0.00010 2.24486 A17 2.08077 -0.00005 0.00000 0.00000 0.00000 2.08077 A18 2.01241 -0.00001 0.00000 -0.00003 -0.00003 2.01237 A19 2.10575 0.00000 0.00000 0.00001 0.00001 2.10577 A20 2.16488 0.00000 0.00000 0.00002 0.00002 2.16491 A21 2.01073 -0.00001 0.00000 -0.00001 -0.00001 2.01072 A22 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A23 2.15253 0.00001 0.00000 0.00001 0.00001 2.15254 A24 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A28 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 3.04717 0.00000 0.00000 0.00009 0.00009 3.04726 D2 -0.46939 0.00000 0.00000 0.00015 0.00015 -0.46924 D3 0.04162 0.00000 0.00000 0.00008 0.00008 0.04170 D4 2.80825 0.00000 0.00000 0.00014 0.00014 2.80839 D5 -0.00412 0.00000 0.00000 0.00006 0.00006 -0.00406 D6 -2.98951 0.00001 0.00000 0.00032 0.00032 -2.98920 D7 3.00288 0.00000 0.00000 0.00007 0.00007 3.00296 D8 0.01749 0.00001 0.00000 0.00033 0.00033 0.01782 D9 0.41323 0.00000 0.00000 -0.00048 -0.00048 0.41275 D10 -2.72329 -0.00001 0.00000 -0.00059 -0.00059 -2.72388 D11 -3.09100 0.00000 0.00000 -0.00041 -0.00041 -3.09140 D12 0.05567 -0.00001 0.00000 -0.00052 -0.00052 0.05515 D13 -2.91567 0.00001 0.00000 0.00014 0.00014 -2.91553 D14 0.06811 0.00000 0.00000 -0.00013 -0.00013 0.06798 D15 -1.15153 0.00002 0.00000 0.00002 0.00002 -1.15151 D16 1.83225 0.00001 0.00000 -0.00024 -0.00024 1.83201 D17 0.51184 0.00001 0.00000 0.00006 0.00006 0.51189 D18 -2.78757 0.00000 0.00000 -0.00020 -0.00020 -2.78777 D19 0.89822 0.00001 0.00000 -0.00009 -0.00009 0.89814 D20 3.03649 0.00001 0.00000 0.00000 0.00000 3.03648 D21 -1.19674 0.00000 0.00000 -0.00009 -0.00009 -1.19683 D22 -0.53432 0.00000 0.00000 -0.00038 -0.00038 -0.53469 D23 2.58985 0.00000 0.00000 -0.00019 -0.00019 2.58967 D24 2.88197 -0.00001 0.00000 -0.00048 -0.00048 2.88149 D25 -0.27705 0.00000 0.00000 -0.00030 -0.00030 -0.27734 D26 1.19473 -0.00002 0.00000 -0.00041 -0.00041 1.19432 D27 -1.96428 -0.00002 0.00000 -0.00022 -0.00022 -1.96450 D28 -1.85611 0.00001 0.00000 0.00024 0.00024 -1.85587 D29 0.07256 0.00000 0.00000 0.00053 0.00053 0.07309 D30 -3.07421 0.00000 0.00000 0.00065 0.00065 -3.07357 D31 -3.05095 -0.00001 0.00000 0.00034 0.00034 -3.05061 D32 0.08547 -0.00001 0.00000 0.00045 0.00045 0.08592 D33 -3.11133 0.00000 0.00000 -0.00005 -0.00005 -3.11138 D34 0.02721 0.00000 0.00000 -0.00012 -0.00012 0.02709 D35 0.01125 0.00000 0.00000 0.00015 0.00015 0.01140 D36 -3.13339 0.00000 0.00000 0.00009 0.00009 -3.13331 D37 3.13564 0.00000 0.00000 0.00007 0.00007 3.13571 D38 0.00733 0.00000 0.00000 0.00008 0.00008 0.00740 D39 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D40 -3.12878 0.00000 0.00000 -0.00004 -0.00004 -3.12882 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001251 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-1.853284D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3886 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,11) 1.9436 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4885 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4297 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R13 R(12,13) 1.488 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3399 -DE/DX = 0.0 ! ! R15 R(13,17) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0812 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0808 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8029 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4046 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.337 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.2276 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.489 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.2066 -DE/DX = 0.0 ! ! A8 A(4,3,11) 97.4204 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.6165 -DE/DX = 0.0 ! ! A10 A(7,3,11) 95.5118 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2145 -DE/DX = 0.0 ! ! A12 A(11,3,12) 90.9088 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0603 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1656 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.1502 -DE/DX = 0.0 ! ! A16 A(10,9,11) 128.6157 -DE/DX = 0.0 ! ! A17 A(3,11,9) 119.2193 -DE/DX = -0.0001 ! ! A18 A(3,12,13) 115.3025 -DE/DX = 0.0 ! ! A19 A(3,12,14) 120.6507 -DE/DX = 0.0 ! ! A20 A(13,12,14) 124.0387 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2063 -DE/DX = 0.0 ! ! A22 A(2,13,17) 121.462 -DE/DX = 0.0 ! ! A23 A(12,13,17) 123.331 -DE/DX = 0.0 ! ! A24 A(12,14,15) 123.5169 -DE/DX = 0.0 ! ! A25 A(12,14,16) 123.4457 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0371 -DE/DX = 0.0 ! ! A27 A(13,17,18) 123.675 -DE/DX = 0.0 ! ! A28 A(13,17,19) 123.4098 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.9114 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 174.5901 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -26.894 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) 2.3849 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 160.9008 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.2361 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -171.2864 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 172.0526 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 1.0023 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 23.6763 -DE/DX = 0.0 ! ! D10 D(1,2,13,17) -156.0332 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) -177.101 -DE/DX = 0.0 ! ! D12 D(8,2,13,17) 3.1896 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -167.0555 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) 3.9024 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) -65.9776 -DE/DX = 0.0 ! ! D16 D(11,3,4,6) 104.9804 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) 29.3261 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) -159.716 -DE/DX = 0.0 ! ! D19 D(4,3,11,9) 51.4645 -DE/DX = 0.0 ! ! D20 D(7,3,11,9) 173.9778 -DE/DX = 0.0 ! ! D21 D(12,3,11,9) -68.5682 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) -30.6141 -DE/DX = 0.0 ! ! D23 D(4,3,12,14) 148.3876 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) 165.1247 -DE/DX = 0.0 ! ! D25 D(7,3,12,14) -15.8735 -DE/DX = 0.0 ! ! D26 D(11,3,12,13) 68.4531 -DE/DX = 0.0 ! ! D27 D(11,3,12,14) -112.5451 -DE/DX = 0.0 ! ! D28 D(10,9,11,3) -106.3474 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) 4.1572 -DE/DX = 0.0 ! ! D30 D(3,12,13,17) -176.1394 -DE/DX = 0.0 ! ! D31 D(14,12,13,2) -174.8064 -DE/DX = 0.0 ! ! D32 D(14,12,13,17) 4.8969 -DE/DX = 0.0 ! ! D33 D(3,12,14,15) -178.266 -DE/DX = 0.0 ! ! D34 D(3,12,14,16) 1.559 -DE/DX = 0.0 ! ! D35 D(13,12,14,15) 0.6449 -DE/DX = 0.0 ! ! D36 D(13,12,14,16) -179.5301 -DE/DX = 0.0 ! ! D37 D(2,13,17,18) 179.6587 -DE/DX = 0.0 ! ! D38 D(2,13,17,19) 0.4197 -DE/DX = 0.0 ! ! D39 D(12,13,17,18) -0.0266 -DE/DX = 0.0 ! ! D40 D(12,13,17,19) -179.2656 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|BT1215|05-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.6629992325,-0.2629539051,1.6812537442|C,- 0.2467761708,0.8894927693,1.0291432008|C,0.6062953594,-1.5647512936,0. 1124371977|C,-0.2293102639,-1.5254437641,1.2207873556|H,-1.4209153597, -0.2110002152,2.4656240254|H,-0.6587049439,-2.4332495753,1.6327036371| H,0.8044961798,-2.5004608174,-0.4135081079|H,-0.6499191116,1.859247839 2,1.3272844863|S,-1.3930970398,0.3620562746,-0.8999472404|O,-2.7628066 449,0.5337775776,-0.5279349627|O,-0.6691809855,-0.8863671722,-1.187703 1872|C,1.5240967529,-0.4244315143,-0.1576665982|C,1.0347555311,0.90640 39131,0.2934187063|C,2.7092257761,-0.6267510773,-0.7491020559|H,3.4223 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THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 17:21:29 2018.