Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3384. 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 PreOpt TS PM6 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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. The following ModRedundant input section has been read: B 3 11 F B 2 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4922 estimate D2E/DX2 ! ! R2 R(1,4) 1.3409 estimate D2E/DX2 ! ! R3 R(1,5) 1.085 estimate D2E/DX2 ! ! R4 R(2,8) 1.0909 estimate D2E/DX2 ! ! R5 R(2,9) 2.4443 Frozen ! ! R6 R(2,13) 1.5113 estimate D2E/DX2 ! ! R7 R(3,4) 1.5017 estimate D2E/DX2 ! ! R8 R(3,7) 1.0902 estimate D2E/DX2 ! ! R9 R(3,11) 2.022 Frozen ! ! R10 R(3,12) 1.5172 estimate D2E/DX2 ! ! R11 R(4,6) 1.0849 estimate D2E/DX2 ! ! R12 R(9,10) 1.4843 estimate D2E/DX2 ! ! R13 R(9,11) 1.6882 estimate D2E/DX2 ! ! R14 R(12,13) 1.4828 estimate D2E/DX2 ! ! R15 R(12,14) 1.3372 estimate D2E/DX2 ! ! R16 R(13,17) 1.3407 estimate D2E/DX2 ! ! R17 R(14,15) 1.0863 estimate D2E/DX2 ! ! R18 R(14,16) 1.0863 estimate D2E/DX2 ! ! R19 R(17,18) 1.0859 estimate D2E/DX2 ! ! R20 R(17,19) 1.0862 estimate D2E/DX2 ! ! A1 A(2,1,4) 115.0473 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.7791 estimate D2E/DX2 ! ! A3 A(4,1,5) 123.8951 estimate D2E/DX2 ! ! A4 A(1,2,8) 115.0063 estimate D2E/DX2 ! ! A5 A(1,2,13) 112.7783 estimate D2E/DX2 ! ! A6 A(8,2,13) 113.2517 estimate D2E/DX2 ! ! A7 A(4,3,7) 113.8052 estimate D2E/DX2 ! ! A8 A(4,3,11) 107.567 estimate D2E/DX2 ! ! A9 A(4,3,12) 108.8084 estimate D2E/DX2 ! ! A10 A(7,3,11) 103.1676 estimate D2E/DX2 ! ! A11 A(7,3,12) 112.676 estimate D2E/DX2 ! ! A12 A(11,3,12) 110.5848 estimate D2E/DX2 ! ! A13 A(1,4,3) 114.3603 estimate D2E/DX2 ! ! A14 A(1,4,6) 124.3413 estimate D2E/DX2 ! ! A15 A(3,4,6) 121.2494 estimate D2E/DX2 ! ! A16 A(10,9,11) 110.2086 estimate D2E/DX2 ! ! A17 A(3,11,9) 118.1714 estimate D2E/DX2 ! ! A18 A(3,12,13) 110.217 estimate D2E/DX2 ! ! A19 A(3,12,14) 122.7589 estimate D2E/DX2 ! ! A20 A(13,12,14) 127.0166 estimate D2E/DX2 ! ! A21 A(2,13,12) 112.1128 estimate D2E/DX2 ! ! A22 A(2,13,17) 121.96 estimate D2E/DX2 ! ! A23 A(12,13,17) 125.812 estimate D2E/DX2 ! ! A24 A(12,14,15) 122.1645 estimate D2E/DX2 ! ! A25 A(12,14,16) 121.2789 estimate D2E/DX2 ! ! A26 A(15,14,16) 116.5553 estimate D2E/DX2 ! ! A27 A(13,17,18) 121.9473 estimate D2E/DX2 ! ! A28 A(13,17,19) 121.4673 estimate D2E/DX2 ! ! A29 A(18,17,19) 116.5852 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 177.5041 estimate D2E/DX2 ! ! D2 D(4,1,2,13) -50.5586 estimate D2E/DX2 ! ! D3 D(5,1,2,8) 3.3365 estimate D2E/DX2 ! ! D4 D(5,1,2,13) 135.2738 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.884 estimate D2E/DX2 ! ! D6 D(2,1,4,6) -176.5895 estimate D2E/DX2 ! ! D7 D(5,1,4,3) 174.8465 estimate D2E/DX2 ! ! D8 D(5,1,4,6) -2.627 estimate D2E/DX2 ! ! D9 D(1,2,13,12) 41.8418 estimate D2E/DX2 ! ! D10 D(1,2,13,17) -141.8475 estimate D2E/DX2 ! ! D11 D(8,2,13,12) 174.6409 estimate D2E/DX2 ! ! D12 D(8,2,13,17) -9.0484 estimate D2E/DX2 ! ! D13 D(7,3,4,1) -179.3005 estimate D2E/DX2 ! ! D14 D(7,3,4,6) -1.7406 estimate D2E/DX2 ! ! D15 D(11,3,4,1) -65.6707 estimate D2E/DX2 ! ! D16 D(11,3,4,6) 111.8892 estimate D2E/DX2 ! ! D17 D(12,3,4,1) 54.1589 estimate D2E/DX2 ! ! D18 D(12,3,4,6) -128.2812 estimate D2E/DX2 ! ! D19 D(4,3,11,9) 50.8226 estimate D2E/DX2 ! ! D20 D(7,3,11,9) 171.4112 estimate D2E/DX2 ! ! D21 D(12,3,11,9) -67.8719 estimate D2E/DX2 ! ! D22 D(4,3,12,13) -59.4054 estimate D2E/DX2 ! ! D23 D(4,3,12,14) 119.6621 estimate D2E/DX2 ! ! D24 D(7,3,12,13) 173.4073 estimate D2E/DX2 ! ! D25 D(7,3,12,14) -7.5252 estimate D2E/DX2 ! ! D26 D(11,3,12,13) 58.5322 estimate D2E/DX2 ! ! D27 D(11,3,12,14) -122.4003 estimate D2E/DX2 ! ! D28 D(10,9,11,3) -103.3579 estimate D2E/DX2 ! ! D29 D(3,12,13,2) 11.6839 estimate D2E/DX2 ! ! D30 D(3,12,13,17) -164.456 estimate D2E/DX2 ! ! D31 D(14,12,13,2) -167.3339 estimate D2E/DX2 ! ! D32 D(14,12,13,17) 16.5261 estimate D2E/DX2 ! ! D33 D(3,12,14,15) -177.0422 estimate D2E/DX2 ! ! D34 D(3,12,14,16) 2.5245 estimate D2E/DX2 ! ! D35 D(13,12,14,15) 1.8618 estimate D2E/DX2 ! ! D36 D(13,12,14,16) -178.5715 estimate D2E/DX2 ! ! D37 D(2,13,17,18) -176.4421 estimate D2E/DX2 ! ! D38 D(2,13,17,19) 3.6992 estimate D2E/DX2 ! ! D39 D(12,13,17,18) -0.6578 estimate D2E/DX2 ! ! D40 D(12,13,17,19) 179.4835 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 114. 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 ********************************************************************** 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 4 1PZ 0.36807 0.17443 -0.04297 0.10852 -0.22831 5 2 C 1S 0.01865 -0.16272 0.14293 -0.01674 -0.04518 6 1PX -0.01394 0.05592 -0.23312 0.05590 0.02359 7 1PY 0.27598 -0.13755 0.00434 -0.05607 -0.10876 8 1PZ 0.04507 -0.00509 0.18469 0.10904 0.13494 9 3 C 1S -0.01510 0.19798 0.03499 0.02703 -0.00584 10 1PX 0.11237 -0.09826 -0.16887 0.12755 -0.08150 11 1PY -0.18970 -0.18469 -0.17789 -0.10916 -0.19205 12 1PZ -0.18717 -0.15218 0.08864 0.14713 0.12612 13 4 C 1S 0.04741 -0.16611 0.05299 -0.02741 0.00379 14 1PX -0.01075 -0.04573 -0.00387 0.13631 0.01527 15 1PY -0.35932 0.09318 -0.20124 -0.08407 0.26147 16 1PZ 0.22978 -0.08257 -0.18756 -0.10897 -0.18273 17 5 H 1S 0.26009 0.21201 -0.01860 0.09135 -0.14595 18 6 H 1S 0.29050 -0.15940 0.10060 0.00461 -0.21594 19 7 H 1S 0.17975 0.25241 0.06104 0.04263 0.05253 20 8 H 1S 0.17306 -0.17679 0.17508 -0.02479 -0.05510 21 9 S 1S 0.02595 0.05742 -0.00530 -0.04453 -0.02903 22 1PX -0.03281 -0.05676 0.01762 0.16992 -0.12019 23 1PY 0.02621 0.02095 0.03323 -0.27904 -0.04647 24 1PZ -0.02323 0.01917 0.09630 -0.30892 -0.04934 25 1D 0 0.00185 -0.00272 0.00724 -0.01720 -0.00711 26 1D+1 -0.00317 -0.00534 0.00527 0.02433 -0.00392 27 1D-1 0.00364 -0.01348 -0.00652 0.04375 -0.00268 28 1D+2 0.00061 0.01041 0.00108 -0.06171 0.00176 29 1D-2 0.00520 0.00864 0.00449 -0.04152 0.01298 30 10 O 1S -0.02638 -0.09088 -0.01695 0.22037 -0.06855 31 1PX 0.01163 0.08083 0.03443 -0.29240 0.05150 32 1PY 0.02399 0.04855 0.02434 -0.35491 0.01113 33 1PZ -0.02501 -0.05193 0.04602 0.00441 -0.11867 34 11 O 1S 0.03198 -0.01281 0.02931 -0.20580 0.02349 35 1PX -0.02852 0.08826 0.05093 -0.37077 -0.09900 36 1PY -0.01598 -0.07077 -0.07852 0.38162 -0.07773 37 1PZ -0.06631 0.04175 0.03411 0.04664 -0.03885 38 12 C 1S 0.08906 -0.20428 0.03308 -0.03383 -0.05121 39 1PX 0.11057 -0.13430 0.17094 0.01018 0.38707 40 1PY -0.03002 0.16942 0.25000 -0.01820 -0.09122 41 1PZ -0.09373 0.04246 0.02991 0.11269 -0.04992 42 13 C 1S 0.10838 0.20021 -0.10669 0.01763 0.00659 43 1PX 0.01670 0.12111 0.18056 0.07112 0.15940 44 1PY 0.12427 0.05272 -0.14471 -0.00591 0.28307 45 1PZ 0.00082 -0.07223 -0.10577 0.05173 0.10920 46 14 C 1S -0.08098 0.05749 -0.04134 -0.00796 -0.00982 47 1PX -0.24403 0.34263 -0.00499 0.07919 -0.29694 48 1PY -0.01829 0.02818 0.39999 -0.01084 0.04395 49 1PZ 0.05982 -0.13662 0.13843 0.03832 0.18081 50 15 H 1S -0.17093 0.20936 0.15830 0.03256 -0.14998 51 16 H 1S -0.07850 0.11010 -0.29287 0.00683 -0.13487 52 17 C 1S -0.10336 -0.08089 -0.00841 -0.00008 -0.01726 53 1PX -0.16583 -0.03065 0.26485 0.05407 -0.17860 54 1PY -0.18176 -0.33479 -0.01934 -0.06478 -0.24970 55 1PZ 0.07082 -0.04001 -0.16086 0.00475 0.16061 56 18 H 1S -0.18289 -0.06675 0.20245 0.02372 -0.19870 57 19 H 1S -0.08807 -0.23001 -0.11364 -0.05040 -0.06889 16 17 18 19 20 O O O O O Eigenvalues -- -0.53793 -0.52658 -0.50408 -0.49866 -0.48367 1 1 C 1S -0.01007 0.02698 -0.03209 0.01807 0.03537 2 1PX -0.13869 -0.02905 -0.11475 -0.11849 -0.07609 3 1PY -0.14262 -0.14786 0.00846 0.25436 0.18957 4 1PZ -0.13837 0.08443 0.26076 0.05861 0.02008 5 2 C 1S 0.02854 -0.06618 -0.12191 -0.03449 -0.02792 6 1PX -0.24980 0.07663 -0.19251 0.08223 0.00384 7 1PY 0.02989 0.04208 0.24803 -0.30221 -0.24288 8 1PZ -0.12843 -0.16407 0.13395 -0.02646 -0.04363 9 3 C 1S 0.01372 0.08678 0.07330 -0.06150 -0.03110 10 1PX -0.11959 -0.05289 -0.04564 -0.14761 -0.09542 11 1PY 0.04186 -0.05078 0.32417 -0.06904 -0.07617 12 1PZ -0.10430 -0.11068 0.37489 0.07536 0.09523 13 4 C 1S 0.01302 -0.05025 0.03989 -0.02038 -0.00506 14 1PX -0.19928 -0.07405 0.09974 -0.02483 0.01609 15 1PY 0.10216 0.10995 0.02861 -0.26624 -0.13762 16 1PZ 0.01754 0.02504 -0.30159 -0.13612 -0.14541 17 5 H 1S -0.06937 0.07769 0.20661 0.09621 0.06514 18 6 H 1S -0.04847 -0.09143 -0.09089 0.13157 0.04875 19 7 H 1S 0.00539 0.10434 -0.33735 -0.03412 -0.01558 20 8 H 1S 0.04315 -0.06919 0.17853 -0.22926 -0.17886 21 9 S 1S 0.03099 0.02908 -0.01823 -0.11585 0.21899 22 1PX 0.36069 0.12126 0.00314 0.03851 0.11816 23 1PY -0.03510 -0.03169 0.02857 -0.22352 0.40011 24 1PZ 0.19287 0.01498 0.08578 0.25931 -0.11357 25 1D 0 0.02171 0.00004 0.00882 0.01281 0.01618 26 1D+1 0.01851 0.00707 -0.01358 -0.02081 0.00474 27 1D-1 -0.00068 -0.00089 -0.00222 -0.04168 0.04899 28 1D+2 -0.03909 -0.01422 -0.00104 -0.02752 0.02935 29 1D-2 -0.03745 -0.01399 -0.00663 0.02871 -0.08995 30 10 O 1S 0.17010 0.06167 -0.01640 -0.08077 0.13293 31 1PX -0.07427 -0.04347 0.05937 0.33680 -0.39767 32 1PY -0.16833 -0.08559 0.05948 -0.18648 0.41946 33 1PZ 0.38550 0.09828 0.08384 0.16150 0.16559 34 11 O 1S -0.11624 -0.06806 0.03233 -0.02214 0.03420 35 1PX 0.13106 0.05645 0.03295 -0.01924 0.17845 36 1PY 0.15840 0.08136 -0.02234 -0.13439 0.18109 37 1PZ 0.26812 0.12265 0.04958 0.22891 -0.13405 38 12 C 1S -0.01875 0.02114 0.06224 0.01650 -0.01302 39 1PX 0.01997 0.06280 -0.11426 0.08786 0.10028 40 1PY 0.00093 0.04860 -0.09325 0.10880 0.07504 41 1PZ -0.20996 -0.05130 0.12236 0.05905 0.02967 42 13 C 1S -0.00331 -0.02570 -0.04520 0.06093 0.03021 43 1PX 0.02840 -0.16762 0.16985 -0.00388 0.01651 44 1PY 0.17420 -0.01027 0.13196 -0.12845 -0.04064 45 1PZ -0.19818 0.05061 -0.06429 0.05096 -0.00119 46 14 C 1S -0.00474 0.02447 0.01720 0.01686 0.01336 47 1PX -0.15463 0.06530 0.12181 -0.09887 -0.07694 48 1PY -0.07731 0.46247 -0.00847 -0.19440 -0.10173 49 1PZ -0.09490 0.11328 0.03234 0.00189 0.01889 50 15 H 1S -0.11783 0.25771 0.06692 -0.15142 -0.09487 51 16 H 1S 0.04624 -0.30651 0.01626 0.12350 0.05879 52 17 C 1S -0.00445 -0.02228 -0.00230 0.01959 0.01490 53 1PX -0.04336 -0.28843 -0.18913 -0.08940 -0.08532 54 1PY -0.21841 0.28938 -0.08977 0.16185 0.06516 55 1PZ -0.13158 0.21750 0.12376 0.13773 0.08008 56 18 H 1S -0.00283 -0.22462 -0.17472 -0.09096 -0.07607 57 19 H 1S -0.15602 0.29534 0.03675 0.16919 0.09211 21 22 23 24 25 O O O O O Eigenvalues -- -0.46881 -0.45321 -0.44294 -0.42471 -0.40046 1 1 C 1S 0.00102 -0.02011 -0.01233 -0.03167 0.01270 2 1PX 0.21133 -0.04772 0.01082 -0.00007 0.41619 3 1PY -0.05138 -0.24170 -0.14550 -0.01414 0.07129 4 1PZ 0.07938 0.26440 -0.13613 -0.01710 0.10522 5 2 C 1S -0.02699 0.00013 -0.05163 -0.02165 -0.07068 6 1PX 0.12255 0.16327 -0.24637 0.08176 0.18558 7 1PY 0.03469 0.29336 0.15996 0.02663 0.09776 8 1PZ -0.02986 -0.24602 0.20404 0.10585 0.25660 9 3 C 1S -0.02641 0.01067 -0.03214 0.03813 0.00870 10 1PX 0.21450 -0.23861 0.00195 -0.15118 -0.10513 11 1PY -0.07822 -0.18664 -0.21121 0.17034 -0.01936 12 1PZ 0.00602 0.16842 -0.10444 -0.17553 -0.00218 13 4 C 1S -0.03035 -0.00764 0.00046 -0.01983 0.03959 14 1PX 0.23074 -0.04109 -0.08367 -0.13400 0.34466 15 1PY 0.07526 0.19984 0.15116 -0.07195 0.06483 16 1PZ 0.14212 -0.21799 0.10213 0.10861 0.04422 17 5 H 1S -0.00055 0.20766 -0.13014 -0.03766 -0.03246 18 6 H 1S -0.03442 -0.22387 -0.07751 0.08539 -0.02005 19 7 H 1S 0.06728 0.03352 0.19214 -0.05128 0.00198 20 8 H 1S -0.03399 0.06698 0.21984 0.02411 0.07973 21 9 S 1S 0.03048 0.01898 0.02704 0.03964 -0.06505 22 1PX 0.14919 -0.00173 0.01942 0.03479 -0.01928 23 1PY 0.07466 0.01303 0.01430 -0.01250 -0.08351 24 1PZ 0.24583 -0.02711 -0.00955 -0.04535 0.01527 25 1D 0 0.06847 -0.01734 0.01632 -0.06385 -0.02337 26 1D+1 -0.05951 0.01946 0.00600 0.02991 -0.06170 27 1D-1 0.00196 0.00104 0.00954 -0.01862 0.02263 28 1D+2 -0.03530 -0.00147 -0.02339 0.03929 0.01750 29 1D-2 -0.03900 0.00094 -0.00594 -0.01297 -0.08461 30 10 O 1S 0.01530 0.00804 0.01519 0.01295 -0.01378 31 1PX 0.20041 -0.06604 -0.02577 -0.14739 0.00696 32 1PY 0.13397 -0.00680 -0.01552 -0.04966 0.25126 33 1PZ 0.54221 -0.06552 0.08040 -0.26106 0.07441 34 11 O 1S 0.04558 -0.01005 -0.00287 -0.05522 -0.03399 35 1PX -0.04605 -0.00838 -0.10154 0.41295 0.04573 36 1PY 0.04170 -0.06350 -0.00939 0.07877 0.12849 37 1PZ -0.06807 0.10499 -0.06035 0.42360 0.35355 38 12 C 1S -0.03882 -0.04202 0.06813 0.00739 -0.02008 39 1PX 0.10117 0.23008 -0.03254 0.06062 -0.05784 40 1PY -0.18542 0.12946 0.31590 -0.13415 0.20345 41 1PZ 0.26841 0.08179 0.24873 0.20148 -0.31561 42 13 C 1S 0.00703 0.06106 0.02114 -0.00568 -0.01786 43 1PX 0.05459 -0.19828 0.33143 0.19307 0.05494 44 1PY 0.01063 -0.17298 -0.26448 -0.01633 -0.04606 45 1PZ 0.24967 0.07560 -0.07005 0.34272 0.00143 46 14 C 1S -0.01753 0.02421 -0.03440 0.00122 0.00713 47 1PX 0.10822 -0.15340 0.11214 0.05697 -0.15012 48 1PY -0.00286 -0.15992 -0.21857 -0.06389 0.08430 49 1PZ 0.23616 0.08567 -0.00199 0.19505 -0.35326 50 15 H 1S 0.05448 -0.16104 -0.08508 0.00279 -0.04018 51 16 H 1S -0.05956 0.07698 0.17614 -0.00693 0.03037 52 17 C 1S 0.00150 -0.04191 -0.01704 0.00633 -0.02068 53 1PX 0.19271 0.21005 -0.07564 0.21055 0.02181 54 1PY -0.09420 0.13159 0.15221 -0.09395 0.04053 55 1PZ 0.06181 -0.13669 0.23179 0.25735 0.03759 56 18 H 1S 0.09245 0.18000 -0.15666 0.02474 -0.01098 57 19 H 1S -0.09675 -0.03869 0.20157 -0.03852 0.02607 26 27 28 29 30 O O O O V Eigenvalues -- -0.39816 -0.37595 -0.36943 -0.30584 -0.04940 1 1 C 1S 0.00602 0.02616 0.01422 0.01474 0.00495 2 1PX 0.14080 0.29616 0.02727 0.05281 -0.17925 3 1PY 0.02952 0.08418 0.01310 0.05929 -0.03986 4 1PZ 0.05923 0.07137 -0.02197 -0.04669 -0.07415 5 2 C 1S -0.02583 0.00798 0.02424 -0.12785 -0.11950 6 1PX 0.03989 -0.12359 -0.08156 0.37776 0.25233 7 1PY 0.02973 -0.06553 -0.01202 0.09827 0.05612 8 1PZ 0.05313 -0.04263 -0.01587 0.41855 0.26222 9 3 C 1S -0.00283 -0.04526 -0.02902 0.06177 -0.15013 10 1PX -0.07769 0.02756 0.03992 -0.19739 0.40645 11 1PY -0.02350 -0.03827 -0.07825 0.10614 -0.19800 12 1PZ 0.03877 0.00448 -0.00873 -0.11675 0.22411 13 4 C 1S 0.03027 -0.00752 -0.01365 0.00128 0.00414 14 1PX 0.15644 0.40013 0.06610 -0.30529 -0.16785 15 1PY 0.03377 0.02305 0.01220 -0.03862 0.00353 16 1PZ -0.04116 0.13370 0.05546 -0.03463 -0.05531 17 5 H 1S 0.01266 -0.01150 -0.01992 -0.06699 -0.02964 18 6 H 1S -0.02726 0.01458 -0.00081 0.03660 -0.04344 19 7 H 1S -0.01294 0.00763 0.05861 -0.03158 0.04283 20 8 H 1S 0.01710 -0.02487 0.02090 0.06723 0.00577 21 9 S 1S 0.06990 0.21548 -0.28839 0.14117 0.04106 22 1PX 0.07415 0.08736 -0.02713 -0.13820 0.13842 23 1PY 0.07297 0.17571 -0.22184 0.07349 0.16588 24 1PZ -0.06741 0.04935 0.07718 -0.29053 0.34899 25 1D 0 0.03831 -0.02134 -0.05042 0.06049 -0.06504 26 1D+1 -0.02581 0.14673 -0.12336 -0.02684 0.01984 27 1D-1 -0.07115 -0.04550 0.03955 -0.03656 0.00433 28 1D+2 0.02816 -0.05662 0.12552 -0.09343 -0.00838 29 1D-2 0.11416 0.06052 -0.05770 -0.02499 0.00381 30 10 O 1S 0.01697 0.02836 -0.03170 0.00015 -0.00298 31 1PX 0.25455 -0.21184 0.13013 0.08305 -0.08736 32 1PY -0.43960 -0.29106 0.30326 -0.07195 -0.09357 33 1PZ -0.02610 -0.11640 -0.18808 0.32522 -0.17064 34 11 O 1S 0.00496 0.02743 -0.01634 -0.03183 0.07612 35 1PX 0.54389 0.08800 0.19650 -0.01547 0.10905 36 1PY 0.29883 -0.39206 0.42933 -0.06532 0.04623 37 1PZ -0.46655 0.23112 0.09562 0.03319 0.11703 38 12 C 1S -0.02632 -0.01041 -0.00868 0.02163 0.03534 39 1PX 0.04301 0.07197 0.10137 0.00863 0.00704 40 1PY 0.09474 -0.00438 -0.01921 -0.03598 -0.08354 41 1PZ -0.06064 0.14638 0.22579 0.06420 0.14142 42 13 C 1S -0.00460 -0.02722 -0.00589 0.00033 0.04128 43 1PX 0.03047 -0.04581 -0.11810 -0.10503 0.03652 44 1PY -0.02638 0.04326 0.03179 0.02254 -0.03996 45 1PZ 0.00347 -0.24432 -0.28276 -0.09857 0.13220 46 14 C 1S 0.00884 -0.00147 -0.00177 0.01162 -0.03014 47 1PX -0.06151 0.06168 0.10018 0.04984 -0.05809 48 1PY -0.00611 -0.07128 -0.10928 -0.06164 0.10269 49 1PZ -0.06980 0.17516 0.29544 0.18829 -0.30994 50 15 H 1S -0.03909 -0.01083 -0.01048 -0.00070 0.02206 51 16 H 1S 0.02285 0.00977 0.00822 -0.00121 -0.00715 52 17 C 1S -0.00758 0.01388 0.00649 -0.01179 -0.01333 53 1PX 0.01200 -0.19674 -0.22881 -0.17885 -0.14598 54 1PY 0.01893 0.02734 0.05569 0.06595 0.05909 55 1PZ 0.02306 -0.20944 -0.30481 -0.31319 -0.23852 56 18 H 1S -0.00647 -0.03814 -0.01810 0.01802 0.01466 57 19 H 1S 0.01445 0.01851 0.01210 -0.01254 -0.00402 31 32 33 34 35 V V V V V Eigenvalues -- -0.03762 0.00585 0.02257 0.03934 0.04411 1 1 C 1S -0.00006 0.03905 0.01446 -0.02616 -0.03017 2 1PX 0.31569 -0.01199 0.34122 -0.41840 -0.14975 3 1PY 0.05206 0.02678 0.06218 -0.07152 -0.03963 4 1PZ 0.11122 -0.03587 0.11236 -0.13015 -0.03325 5 2 C 1S -0.06427 -0.05173 0.04987 -0.05571 0.01832 6 1PX 0.12388 0.14100 -0.11507 0.11253 -0.05172 7 1PY 0.02903 0.03905 -0.02727 0.01706 -0.02956 8 1PZ 0.11461 0.10418 -0.13152 0.13635 -0.03378 9 3 C 1S 0.09895 -0.11042 0.03903 0.05670 0.12848 10 1PX -0.24588 0.21436 -0.08391 -0.07642 -0.19221 11 1PY 0.11795 -0.12517 0.01788 0.08849 0.14626 12 1PZ -0.12680 0.11126 -0.01074 -0.08910 -0.13647 13 4 C 1S -0.00228 0.04205 -0.03975 0.02768 -0.00100 14 1PX -0.20593 -0.06839 -0.27104 0.37817 0.20695 15 1PY -0.03040 0.00222 -0.03885 0.04876 0.02245 16 1PZ -0.05527 -0.09242 -0.02760 0.08732 0.07009 17 5 H 1S -0.01497 -0.01506 -0.00367 0.00741 0.01717 18 6 H 1S 0.02629 -0.03015 0.02167 0.00007 0.02098 19 7 H 1S -0.02951 0.01853 0.00533 -0.01606 -0.00620 20 8 H 1S -0.00996 0.00598 -0.01231 -0.00051 -0.01598 21 9 S 1S 0.04395 -0.04688 -0.17329 -0.04083 -0.07567 22 1PX 0.32366 0.01956 0.26026 0.46936 -0.37343 23 1PY -0.15311 0.30111 0.47108 0.06123 0.38010 24 1PZ 0.50815 0.08746 -0.18491 -0.15315 0.27720 25 1D 0 -0.02447 -0.06924 -0.10173 -0.03662 -0.06031 26 1D+1 0.03544 -0.05271 -0.20211 -0.16214 0.02378 27 1D-1 0.09213 -0.00442 -0.04243 -0.07969 0.14227 28 1D+2 0.03366 -0.03088 0.05415 0.12176 -0.18345 29 1D-2 0.03550 -0.00154 0.11092 0.16653 -0.16581 30 10 O 1S -0.00952 0.02468 0.13119 0.11670 -0.06040 31 1PX -0.21254 0.08253 0.33453 0.17143 -0.02272 32 1PY 0.05502 -0.09800 -0.02241 0.12585 -0.23157 33 1PZ -0.22189 -0.08991 -0.16285 -0.13786 -0.02094 34 11 O 1S -0.04421 0.07142 0.04041 -0.04619 0.08864 35 1PX -0.19072 -0.04194 -0.24919 -0.10098 -0.23924 36 1PY -0.01448 0.09811 0.07410 -0.15087 0.33481 37 1PZ -0.34884 0.15545 0.13404 -0.03310 0.04718 38 12 C 1S 0.00184 0.02014 0.02013 -0.04144 -0.05123 39 1PX -0.03530 -0.16567 0.03846 -0.01226 0.02420 40 1PY 0.02898 0.10582 -0.08276 0.11219 0.08778 41 1PZ -0.09245 -0.40475 0.17411 -0.16525 -0.07417 42 13 C 1S -0.02331 0.00878 -0.04280 0.02988 0.01656 43 1PX 0.03847 -0.16646 0.06982 0.06969 0.10147 44 1PY 0.00911 0.04113 -0.00291 -0.02122 -0.02823 45 1PZ 0.01889 -0.27908 -0.00100 0.20798 0.23776 46 14 C 1S 0.01353 -0.01358 -0.00107 0.01114 0.01994 47 1PX 0.03622 0.15986 -0.05266 0.03475 -0.00052 48 1PY -0.05357 -0.14849 0.05471 -0.04490 -0.01704 49 1PZ 0.15931 0.42078 -0.16270 0.14470 0.07472 50 15 H 1S -0.00592 0.01547 0.00364 -0.01736 -0.02304 51 16 H 1S 0.00201 -0.00857 -0.00072 0.00825 0.01057 52 17 C 1S -0.00126 -0.01584 0.01734 -0.01800 -0.00383 53 1PX -0.02084 0.22211 -0.03334 -0.08645 -0.11427 54 1PY 0.00709 -0.03890 -0.01673 0.05003 0.03948 55 1PZ -0.03280 0.31138 -0.02787 -0.14996 -0.17480 56 18 H 1S -0.00339 -0.00109 -0.01337 0.01350 0.00764 57 19 H 1S -0.00043 0.00593 0.00403 -0.00645 -0.00549 36 37 38 39 40 V V V V V Eigenvalues -- 0.06702 0.11757 0.13051 0.13714 0.14881 1 1 C 1S -0.01728 0.03034 -0.08199 0.07989 -0.13749 2 1PX 0.23053 0.03888 -0.01769 0.03695 0.09430 3 1PY -0.04135 0.09347 -0.02417 0.10303 -0.35810 4 1PZ 0.08887 -0.04147 0.18014 -0.06812 0.16664 5 2 C 1S 0.10393 0.03757 0.04015 -0.12629 -0.02579 6 1PX -0.14273 0.12339 -0.12741 -0.16156 -0.33284 7 1PY -0.05249 0.08932 -0.12058 0.13421 -0.32581 8 1PZ -0.17182 -0.12748 0.14172 0.01630 0.38509 9 3 C 1S -0.10497 0.23456 0.28440 -0.26821 0.00986 10 1PX 0.21239 0.44342 -0.05873 -0.06098 0.18523 11 1PY -0.09442 0.38778 -0.02102 -0.04137 0.11396 12 1PZ 0.06824 -0.08476 0.52567 -0.15116 -0.20431 13 4 C 1S 0.03544 0.01122 -0.21849 0.10930 0.08355 14 1PX -0.18546 -0.09307 -0.15967 0.04789 0.00418 15 1PY -0.03763 0.02850 0.00745 0.02152 -0.10296 16 1PZ -0.15779 -0.08932 0.49930 -0.20414 -0.22107 17 5 H 1S 0.03866 0.03851 -0.16366 0.01646 0.00194 18 6 H 1S -0.03486 0.10078 -0.02838 0.01484 -0.10587 19 7 H 1S -0.01170 0.01805 0.04795 0.14388 -0.05794 20 8 H 1S -0.00722 -0.02568 -0.06325 -0.11864 0.03193 21 9 S 1S 0.00600 0.00447 0.00247 -0.00348 -0.00462 22 1PX -0.05138 0.00002 -0.00089 -0.00062 0.01538 23 1PY -0.08687 -0.01513 -0.01200 -0.00049 0.01107 24 1PZ -0.12501 -0.00771 -0.01438 -0.00557 -0.01297 25 1D 0 0.03032 -0.00407 0.02003 0.00137 0.01801 26 1D+1 0.04688 0.02065 0.02083 -0.00126 -0.00718 27 1D-1 -0.04418 -0.01759 -0.02558 0.00575 -0.02247 28 1D+2 0.03637 0.00205 0.01425 0.00212 -0.00754 29 1D-2 0.01070 0.01652 0.01495 -0.00002 0.00313 30 10 O 1S -0.00417 -0.00073 0.00000 0.00084 0.00570 31 1PX 0.00936 -0.00175 -0.00078 0.00251 0.00727 32 1PY 0.03098 0.00935 0.00798 -0.00008 0.00489 33 1PZ 0.06043 0.00710 0.00565 0.00013 -0.00918 34 11 O 1S -0.00019 0.00569 0.00643 -0.00306 0.00091 35 1PX 0.11272 0.01102 0.02528 0.00264 -0.00782 36 1PY -0.05148 -0.02576 -0.00647 0.00357 -0.00572 37 1PZ 0.05583 0.01656 -0.00343 0.00847 0.01176 38 12 C 1S 0.02119 -0.17934 0.01110 0.34893 -0.19231 39 1PX -0.14012 0.35746 -0.10365 -0.25446 0.09681 40 1PY 0.05947 0.47083 0.25193 0.28443 0.05165 41 1PZ -0.38977 0.05186 -0.01132 0.19038 0.02175 42 13 C 1S 0.00093 -0.12415 -0.05094 -0.19424 0.23865 43 1PX 0.32895 0.06458 -0.16610 -0.28850 -0.34505 44 1PY -0.10654 0.18867 0.13947 0.36882 -0.11193 45 1PZ 0.40773 -0.03459 0.15864 0.28997 0.09886 46 14 C 1S -0.03249 -0.01604 0.05853 -0.03727 0.06875 47 1PX 0.12363 0.06847 -0.07386 -0.04142 -0.06816 48 1PY -0.09596 0.06879 0.04061 0.06034 0.02289 49 1PZ 0.22886 -0.00609 0.10072 0.03314 0.01647 50 15 H 1S 0.01862 -0.17011 -0.04038 0.01590 -0.03309 51 16 H 1S -0.01193 0.11099 0.07768 0.14579 -0.01525 52 17 C 1S 0.00368 -0.04418 0.01656 0.02695 -0.00006 53 1PX -0.20941 0.05272 -0.03639 -0.07066 -0.03395 54 1PY 0.05414 0.07986 0.00682 0.03467 -0.03369 55 1PZ -0.31072 -0.00282 0.01222 0.03865 0.06115 56 18 H 1S -0.01161 -0.03242 0.05151 0.11058 0.10776 57 19 H 1S 0.01207 -0.02104 -0.06874 -0.17292 -0.01563 41 42 43 44 45 V V V V V Eigenvalues -- 0.15770 0.18092 0.18202 0.18683 0.19518 1 1 C 1S 0.17446 -0.21727 -0.22656 -0.15567 0.00563 2 1PX -0.00200 -0.01949 -0.01791 -0.05308 -0.02125 3 1PY 0.43913 0.07384 0.09550 0.10768 -0.01013 4 1PZ -0.05346 0.03913 0.05774 0.15964 0.02772 5 2 C 1S -0.36465 0.03207 0.03068 0.04663 0.00311 6 1PX -0.32116 0.04756 0.01524 -0.08161 0.02228 7 1PY 0.34054 -0.06769 -0.06736 -0.02022 -0.00620 8 1PZ -0.02740 0.02106 0.01836 0.09888 0.04004 9 3 C 1S 0.05110 -0.22285 -0.21742 -0.06289 -0.00868 10 1PX 0.06610 -0.05029 -0.00494 -0.07947 -0.00529 11 1PY 0.04016 0.26148 0.25922 0.07630 0.01495 12 1PZ 0.01600 0.09345 0.11434 0.04587 -0.00744 13 4 C 1S 0.03669 0.09753 0.10806 0.14089 0.02034 14 1PX -0.06348 -0.02406 -0.04224 -0.03180 0.00553 15 1PY 0.17641 0.16576 0.18573 0.16644 -0.00950 16 1PZ 0.05504 0.00405 0.01458 0.07738 -0.00298 17 5 H 1S -0.13411 0.13129 0.12033 -0.04367 -0.03423 18 6 H 1S 0.15204 0.06565 0.07023 -0.00021 -0.02414 19 7 H 1S -0.01221 0.42253 0.40830 0.14641 0.01564 20 8 H 1S -0.09876 0.03271 0.02533 -0.10687 -0.00918 21 9 S 1S -0.00462 -0.05009 0.05138 -0.00325 -0.00275 22 1PX 0.00201 0.00124 -0.00025 0.00131 -0.03850 23 1PY -0.01120 0.00386 -0.00259 0.00340 0.02265 24 1PZ -0.00760 0.01540 -0.01580 -0.00015 -0.05479 25 1D 0 0.01493 0.03884 -0.03925 0.02518 -0.47350 26 1D+1 0.02023 0.34669 -0.34109 0.00065 0.46938 27 1D-1 0.00499 -0.28245 0.24305 -0.00534 0.49143 28 1D+2 0.00130 -0.33015 0.34873 -0.01529 0.40879 29 1D-2 0.03272 0.37516 -0.39638 0.00989 0.31617 30 10 O 1S 0.00095 0.01734 -0.01766 0.00145 0.00005 31 1PX 0.00043 0.02402 -0.02610 0.00084 0.09055 32 1PY 0.00889 0.14418 -0.14519 0.00386 -0.00500 33 1PZ 0.00136 -0.01888 0.01801 -0.00575 0.16022 34 11 O 1S 0.00124 0.01744 -0.02106 -0.00113 0.00615 35 1PX 0.00627 -0.02873 0.02792 -0.00496 -0.01485 36 1PY -0.00062 0.12949 -0.14242 0.00779 0.02618 37 1PZ 0.00779 0.02368 -0.02636 -0.00231 0.01560 38 12 C 1S -0.22187 -0.13056 -0.13527 0.37494 -0.00044 39 1PX 0.03262 -0.08858 -0.07317 0.40585 0.00390 40 1PY -0.09820 -0.03542 -0.02331 -0.08895 -0.00232 41 1PZ -0.07244 0.02134 0.00909 -0.17886 0.00132 42 13 C 1S 0.37732 -0.03847 -0.02449 0.02561 -0.00280 43 1PX -0.14775 0.03233 0.02267 -0.11741 -0.00762 44 1PY -0.15710 -0.07749 -0.07861 -0.02039 -0.00707 45 1PZ 0.11478 -0.03826 -0.02476 0.04545 -0.00550 46 14 C 1S 0.08342 0.04681 0.04461 -0.18544 -0.00031 47 1PX -0.08388 -0.14098 -0.12823 0.53314 0.00144 48 1PY -0.03669 0.01545 0.01835 -0.12779 -0.00214 49 1PZ 0.02836 0.05419 0.05505 -0.22552 -0.00230 50 15 H 1S 0.02655 0.05984 0.04871 -0.15462 0.00061 51 16 H 1S -0.08978 0.00920 0.01173 -0.16866 -0.00331 52 17 C 1S -0.10050 0.02862 0.02473 0.02193 0.00189 53 1PX 0.00012 -0.00465 -0.00747 -0.03908 -0.00297 54 1PY 0.08708 -0.07145 -0.06633 -0.01741 -0.00877 55 1PZ -0.00759 -0.00979 -0.01003 0.03437 0.00133 56 18 H 1S 0.09734 -0.02685 -0.02017 0.05621 0.00272 57 19 H 1S 0.01314 0.04844 0.04582 -0.03494 0.00453 46 47 48 49 50 V V V V V Eigenvalues -- 0.20017 0.20122 0.20312 0.20390 0.20646 1 1 C 1S 0.41743 0.02685 0.00789 0.17212 -0.18953 2 1PX 0.06929 0.01053 -0.01047 -0.08447 0.15210 3 1PY -0.24199 -0.08905 -0.00450 -0.00493 -0.05484 4 1PZ -0.16392 0.03822 0.02838 0.24771 -0.37693 5 2 C 1S -0.19793 0.08106 0.02907 0.05070 -0.11643 6 1PX -0.00045 -0.01412 0.00265 -0.02322 -0.06080 7 1PY 0.01381 -0.03977 0.00229 0.01141 -0.04713 8 1PZ -0.09773 0.04137 0.00868 0.00856 0.05427 9 3 C 1S -0.10713 -0.04663 -0.03420 -0.12344 0.01245 10 1PX -0.07970 -0.02288 0.00743 -0.06599 -0.07066 11 1PY 0.25443 0.10656 0.01382 0.08984 -0.06246 12 1PZ 0.22117 0.03926 0.01222 -0.00134 0.07906 13 4 C 1S -0.37229 0.01133 0.03487 0.12885 -0.16589 14 1PX 0.09303 0.01275 -0.00069 0.02828 -0.00818 15 1PY -0.32318 -0.10437 -0.02860 -0.11819 0.01631 16 1PZ -0.14275 -0.00954 0.00267 -0.02856 0.04215 17 5 H 1S -0.14283 -0.04388 -0.03112 -0.35102 0.48395 18 6 H 1S 0.07098 -0.09926 -0.05471 -0.19276 0.12291 19 7 H 1S 0.34544 0.13142 0.03428 0.14295 -0.00659 20 8 H 1S 0.20662 -0.04973 -0.03191 -0.05381 0.09075 21 9 S 1S 0.00099 -0.00301 -0.00846 -0.00041 -0.01490 22 1PX -0.00049 -0.00170 -0.01344 0.00187 0.00328 23 1PY -0.00235 0.00790 0.02664 -0.00382 0.03794 24 1PZ 0.00274 -0.00307 -0.00826 0.00032 0.00874 25 1D 0 0.02825 0.03881 0.64261 -0.11230 0.13921 26 1D+1 -0.01274 0.01854 -0.15099 0.02832 0.17312 27 1D-1 0.01807 -0.00864 0.58418 -0.14079 -0.09077 28 1D+2 0.01353 0.03050 -0.07841 0.00860 0.21729 29 1D-2 0.00468 -0.01355 0.39029 -0.09769 -0.05868 30 10 O 1S -0.00133 0.00155 0.00327 0.00039 0.00645 31 1PX -0.00477 0.00529 -0.01740 0.00525 0.02390 32 1PY -0.00404 -0.00348 -0.00486 0.00106 -0.01439 33 1PZ -0.00146 -0.00263 -0.05771 0.00723 -0.00689 34 11 O 1S -0.00242 0.00069 0.00730 -0.00350 0.01118 35 1PX -0.00064 -0.00819 0.02835 -0.01055 -0.04086 36 1PY -0.00682 0.00405 0.00973 0.00067 0.03339 37 1PZ -0.00495 0.00309 0.09962 -0.02012 0.01210 38 12 C 1S 0.02594 0.01370 -0.01037 -0.01155 0.03445 39 1PX 0.09070 -0.01471 -0.01073 -0.02346 -0.03349 40 1PY -0.01719 0.04604 -0.03794 -0.17930 -0.10993 41 1PZ -0.06026 0.04333 -0.00773 -0.03083 -0.03484 42 13 C 1S -0.03484 0.25987 0.04223 0.21303 0.21089 43 1PX -0.07565 0.17711 0.03140 0.11536 0.01115 44 1PY -0.10266 0.37196 0.02455 0.11350 0.12567 45 1PZ 0.04830 -0.05761 -0.01799 -0.04937 -0.00007 46 14 C 1S 0.02440 0.06503 -0.02571 -0.07446 0.10673 47 1PX 0.11460 -0.09248 0.00555 0.07982 0.17173 48 1PY -0.04883 -0.35973 0.09702 0.38919 0.22401 49 1PZ -0.04831 -0.10193 0.03050 0.09996 0.02050 50 15 H 1S -0.06748 0.26184 -0.04558 -0.24100 -0.32490 51 16 H 1S -0.10664 -0.37027 0.10540 0.38363 0.08356 52 17 C 1S 0.01205 -0.13629 -0.01329 -0.06837 -0.04290 53 1PX -0.07275 0.17981 0.05074 0.20010 0.09455 54 1PY -0.11333 0.46218 0.03831 0.18917 0.22520 55 1PZ 0.02303 -0.03362 -0.02626 -0.10245 -0.01595 56 18 H 1S 0.08292 -0.11345 -0.05036 -0.18282 -0.05412 57 19 H 1S 0.03563 -0.19059 0.01261 0.02599 -0.11088 51 52 53 54 55 V V V V V Eigenvalues -- 0.20742 0.20943 0.21531 0.22105 0.22733 1 1 C 1S 0.06710 0.03729 0.02341 0.00190 -0.05245 2 1PX -0.06206 -0.04870 -0.06969 0.05868 -0.03068 3 1PY 0.01574 0.04798 -0.12446 -0.08895 0.18515 4 1PZ 0.12239 0.09854 0.24489 -0.11741 0.06335 5 2 C 1S 0.02138 0.04521 0.02131 0.06890 -0.36648 6 1PX 0.06429 0.02778 0.03094 -0.12868 0.05780 7 1PY 0.02686 0.05382 -0.17046 0.14820 -0.35955 8 1PZ 0.00699 -0.01294 0.00882 0.14496 -0.21076 9 3 C 1S 0.01588 -0.03649 -0.02719 0.01720 0.01662 10 1PX -0.00275 0.02664 -0.00021 -0.01231 0.01406 11 1PY 0.01070 -0.03804 -0.11302 0.00458 -0.04998 12 1PZ -0.06347 -0.06213 -0.03333 0.03509 -0.04447 13 4 C 1S 0.04140 0.10494 -0.29361 -0.11435 0.16534 14 1PX 0.01412 -0.00030 0.03348 0.01222 -0.03619 15 1PY 0.01896 -0.01078 0.43161 -0.01849 0.01731 16 1PZ -0.02874 -0.01054 -0.23589 -0.02896 0.09100 17 5 H 1S -0.16505 -0.11836 -0.22639 0.10713 -0.03290 18 6 H 1S -0.00259 -0.08498 0.65073 0.07690 -0.13033 19 7 H 1S -0.02519 -0.00820 -0.07362 0.00563 -0.05292 20 8 H 1S -0.02647 -0.06287 0.12656 -0.26422 0.60230 21 9 S 1S -0.04201 -0.00136 0.00099 0.00182 -0.00373 22 1PX 0.00359 -0.00065 -0.00242 0.00027 0.00302 23 1PY 0.10476 0.00440 -0.00093 -0.00229 0.00115 24 1PZ 0.03260 0.00227 -0.00464 -0.00238 0.00299 25 1D 0 0.52081 0.04314 -0.00530 -0.02378 0.01040 26 1D+1 0.41608 0.01126 -0.01430 -0.00378 0.00538 27 1D-1 -0.26283 -0.00811 0.03298 -0.00960 0.01351 28 1D+2 0.53274 0.01786 -0.02217 0.00189 -0.00035 29 1D-2 -0.18084 -0.00510 0.02535 -0.00473 0.00931 30 10 O 1S 0.01829 0.00067 -0.00036 -0.00058 0.00077 31 1PX 0.05807 0.00108 -0.00089 -0.00079 0.00015 32 1PY -0.04038 -0.00208 0.00192 0.00004 0.00053 33 1PZ -0.04410 -0.00462 0.00225 0.00402 -0.00426 34 11 O 1S 0.03115 0.00212 -0.00026 -0.00036 0.00014 35 1PX -0.12031 -0.00187 0.00985 0.00212 -0.00210 36 1PY 0.08766 0.00327 -0.00022 -0.00063 -0.00023 37 1PZ 0.05392 0.00971 0.00285 -0.00279 -0.00065 38 12 C 1S -0.00345 -0.07304 0.03611 0.07672 0.08640 39 1PX 0.02236 -0.22724 -0.04966 0.04063 0.00252 40 1PY 0.03069 0.07368 -0.01394 0.05672 0.07501 41 1PZ 0.01307 0.10632 0.00638 -0.00102 0.02264 42 13 C 1S -0.08747 -0.13322 0.02879 0.01725 0.03601 43 1PX -0.01338 -0.02446 0.02162 -0.14623 -0.08710 44 1PY -0.05634 -0.04988 0.08065 0.07001 0.18272 45 1PZ -0.00935 0.02636 -0.00379 0.09685 0.10454 46 14 C 1S -0.06782 0.57009 0.01846 -0.09134 -0.00702 47 1PX -0.06314 0.13277 0.01149 -0.01583 0.02372 48 1PY -0.06418 -0.00339 0.02128 -0.08024 -0.05122 49 1PZ -0.00311 -0.04635 0.00447 -0.02264 -0.02503 50 15 H 1S 0.12674 -0.47345 -0.02538 0.13019 0.01901 51 16 H 1S 0.00644 -0.42690 0.00513 -0.00489 -0.04068 52 17 C 1S 0.01141 0.17038 0.03939 -0.03334 -0.15953 53 1PX -0.03965 0.07483 0.07465 0.39260 0.16273 54 1PY -0.10262 -0.09678 0.09114 -0.25824 -0.08889 55 1PZ 0.01014 -0.07186 -0.03268 -0.30960 -0.13296 56 18 H 1S 0.03023 -0.19048 -0.11040 -0.41565 -0.06367 57 19 H 1S 0.05558 0.00856 -0.06200 0.48651 0.25719 56 57 V V Eigenvalues -- 0.23116 0.24185 1 1 C 1S 0.01763 -0.00069 2 1PX 0.00480 0.00003 3 1PY 0.06424 -0.00009 4 1PZ -0.03890 0.00537 5 2 C 1S -0.14267 0.00914 6 1PX -0.02276 -0.00769 7 1PY -0.01956 -0.00526 8 1PZ -0.03851 -0.01073 9 3 C 1S 0.03082 0.00724 10 1PX 0.02052 -0.01915 11 1PY 0.02098 0.00356 12 1PZ 0.00138 -0.01898 13 4 C 1S 0.03552 0.00520 14 1PX -0.01007 0.00410 15 1PY -0.04302 0.00040 16 1PZ 0.03891 -0.00150 17 5 H 1S 0.01356 -0.00332 18 6 H 1S -0.06707 -0.00211 19 7 H 1S -0.01136 -0.00194 20 8 H 1S 0.14274 0.00071 21 9 S 1S 0.00019 0.06443 22 1PX 0.00133 -0.23223 23 1PY 0.00033 -0.00090 24 1PZ 0.00455 0.12786 25 1D 0 -0.00074 -0.06599 26 1D+1 0.00134 -0.43287 27 1D-1 -0.00540 -0.34700 28 1D+2 0.01185 0.40676 29 1D-2 0.00518 0.53613 30 10 O 1S -0.00096 -0.12316 31 1PX -0.00338 -0.29374 32 1PY -0.00120 -0.09348 33 1PZ 0.00022 0.16161 34 11 O 1S 0.00065 0.03559 35 1PX -0.00350 -0.08731 36 1PY -0.00024 0.10206 37 1PZ -0.00081 0.06014 38 12 C 1S -0.01084 0.00242 39 1PX 0.09616 -0.00083 40 1PY 0.01152 -0.00262 41 1PZ -0.04372 0.00243 42 13 C 1S -0.06094 0.00174 43 1PX -0.15796 0.00420 44 1PY -0.22220 0.00424 45 1PZ 0.06479 -0.00139 46 14 C 1S -0.13314 0.00037 47 1PX -0.04060 0.00061 48 1PY -0.03033 0.00049 49 1PZ 0.00521 -0.00058 50 15 H 1S 0.15086 -0.00105 51 16 H 1S 0.06793 0.00010 52 17 C 1S 0.58235 -0.00655 53 1PX 0.10264 -0.00122 54 1PY 0.10982 0.00121 55 1PZ -0.04821 0.00079 56 18 H 1S -0.50420 0.00528 57 19 H 1S -0.42392 0.00299 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12019 2 1PX -0.00739 0.86834 3 1PY 0.02558 -0.00911 0.96309 4 1PZ 0.07395 -0.07350 -0.00015 1.01029 5 2 C 1S 0.25044 -0.05678 0.37119 -0.28895 1.16050 6 1PX -0.01121 0.34151 0.02204 0.11797 -0.10404 7 1PY -0.39519 0.04598 -0.44887 0.36806 0.02807 8 1PZ 0.25903 0.22081 0.40062 -0.05868 -0.07519 9 3 C 1S 0.00354 -0.04098 -0.00758 -0.01148 -0.04711 10 1PX -0.01158 0.09277 0.01163 0.05119 0.05308 11 1PY 0.00079 -0.04521 -0.00195 -0.04211 -0.02994 12 1PZ -0.00731 0.02981 0.01987 0.03284 0.01269 13 4 C 1S 0.31093 0.15076 -0.42783 -0.22758 -0.00070 14 1PX -0.10186 0.70545 0.24919 0.28306 0.01623 15 1PY 0.42201 0.24543 -0.39120 -0.24349 -0.00683 16 1PZ 0.25373 0.26240 -0.29622 0.00607 -0.00008 17 5 H 1S 0.58183 -0.27783 0.03518 0.73802 -0.01973 18 6 H 1S -0.00803 -0.02373 0.00387 -0.00125 0.04010 19 7 H 1S 0.03705 0.02698 -0.03510 -0.01898 0.02164 20 8 H 1S -0.01044 0.01744 0.00001 0.01684 0.55532 21 9 S 1S 0.00269 0.04334 0.01201 0.01469 0.01595 22 1PX -0.00445 -0.03225 -0.01688 -0.00011 0.13788 23 1PY -0.00580 0.04921 0.00572 0.02772 0.01080 24 1PZ -0.00506 -0.05338 -0.02094 -0.00175 0.17358 25 1D 0 0.00367 -0.00360 0.00486 -0.00654 -0.01521 26 1D+1 0.00050 -0.00493 0.00063 -0.00208 0.03459 27 1D-1 -0.00163 -0.02222 -0.00841 -0.00514 0.01401 28 1D+2 -0.00196 -0.01920 -0.00610 -0.00425 0.03159 29 1D-2 -0.00315 -0.00754 -0.00621 0.00200 0.01946 30 10 O 1S -0.00151 -0.00264 -0.00225 0.00005 0.00699 31 1PX -0.00496 0.01252 -0.00048 0.00359 -0.04874 32 1PY 0.00330 -0.03419 -0.00537 -0.01647 -0.00306 33 1PZ 0.00393 0.04190 0.01548 0.00489 -0.09380 34 11 O 1S -0.00292 0.01780 0.00225 0.01028 0.00662 35 1PX -0.00466 0.11793 0.02679 0.04588 -0.00655 36 1PY -0.00142 -0.01802 -0.00336 -0.00398 -0.00654 37 1PZ -0.01326 0.13528 0.02133 0.05611 -0.03163 38 12 C 1S -0.01866 -0.03038 -0.00783 0.00248 -0.01501 39 1PX 0.01321 0.02450 -0.00212 -0.00099 0.00021 40 1PY 0.00112 0.04357 -0.00451 0.01362 -0.01719 41 1PZ -0.00845 -0.01345 -0.01506 0.00091 -0.00552 42 13 C 1S -0.00563 0.02042 -0.00337 0.01854 0.25831 43 1PX 0.00850 -0.02579 0.01463 -0.03350 -0.41382 44 1PY -0.00010 -0.02664 -0.00441 0.00049 -0.04419 45 1PZ 0.00292 0.03875 0.01029 0.00271 0.20110 46 14 C 1S 0.00387 -0.00060 0.00112 -0.00316 0.01657 47 1PX -0.00800 -0.01996 -0.00334 -0.00238 -0.02632 48 1PY 0.00287 0.02129 0.00400 0.00706 0.01650 49 1PZ -0.00093 -0.05707 -0.00978 -0.02378 -0.01088 50 15 H 1S -0.00200 -0.00430 0.00048 0.00056 0.00587 51 16 H 1S -0.00095 0.00215 -0.00180 0.00117 -0.00824 52 17 C 1S 0.01792 -0.01359 0.02076 -0.02245 -0.01829 53 1PX -0.03294 -0.03150 -0.04829 0.01622 0.03775 54 1PY -0.01159 0.03127 -0.01022 0.02301 0.00209 55 1PZ -0.02627 -0.08084 -0.04926 -0.00618 -0.00564 56 18 H 1S -0.00576 0.01094 -0.00598 0.01047 0.05576 57 19 H 1S 0.00304 -0.00208 0.00305 -0.00450 -0.01856 6 7 8 9 10 6 1PX 1.08047 7 1PY -0.00026 1.05830 8 1PZ 0.08684 0.07466 1.12242 9 3 C 1S 0.04742 0.03002 0.04826 1.15518 10 1PX -0.16983 -0.04444 -0.12523 0.04261 0.72791 11 1PY 0.06007 0.00110 0.07075 -0.05863 0.07878 12 1PZ -0.07595 0.00399 -0.09814 -0.01791 -0.12716 13 4 C 1S -0.00740 0.00913 -0.00049 0.24559 -0.14499 14 1PX -0.06228 -0.02001 -0.05574 0.02594 0.32378 15 1PY -0.01431 0.02108 -0.03541 0.05903 -0.02278 16 1PZ -0.00666 0.02054 0.00301 -0.47648 0.33482 17 5 H 1S -0.00419 0.02736 -0.02914 0.04156 -0.00745 18 6 H 1S 0.01374 -0.06051 0.05483 -0.02991 0.03545 19 7 H 1S -0.01531 -0.01287 -0.02003 0.57427 0.12477 20 8 H 1S -0.24434 0.67838 0.37029 0.01976 -0.01797 21 9 S 1S -0.05460 -0.01598 -0.05235 0.02692 -0.06503 22 1PX -0.24523 -0.05788 -0.26577 -0.00488 0.01750 23 1PY -0.03145 0.01841 -0.02954 0.00013 -0.05268 24 1PZ -0.35921 -0.08036 -0.32791 -0.03694 0.05130 25 1D 0 0.02853 0.00575 0.03835 -0.00123 0.01055 26 1D+1 -0.07123 -0.01904 -0.06431 -0.00018 -0.01097 27 1D-1 -0.02719 0.00219 -0.02277 -0.01259 0.04484 28 1D+2 -0.05194 -0.01486 -0.06197 -0.00390 0.00687 29 1D-2 -0.03556 -0.00201 -0.04030 -0.00470 0.00352 30 10 O 1S -0.00634 0.00008 -0.01276 -0.00027 0.00200 31 1PX 0.10400 0.02888 0.09612 0.00141 -0.00405 32 1PY 0.01472 -0.00268 0.00712 -0.01385 0.05542 33 1PZ 0.17228 0.03512 0.17152 0.01056 -0.01043 34 11 O 1S -0.02209 -0.00206 -0.01787 0.01462 -0.08206 35 1PX -0.00960 -0.01436 -0.01340 0.16225 -0.38124 36 1PY 0.01145 0.00888 0.01550 -0.03710 0.09902 37 1PZ 0.04342 0.00764 0.04560 0.12738 -0.33999 38 12 C 1S -0.02651 0.00545 0.02082 0.25131 0.29264 39 1PX 0.01322 0.01197 0.00227 -0.35041 -0.20886 40 1PY -0.03320 0.01305 0.02967 -0.30850 -0.37316 41 1PZ -0.01105 -0.00427 0.00486 -0.01057 0.08449 42 13 C 1S 0.38971 0.03053 -0.26522 -0.00646 -0.03112 43 1PX -0.39638 -0.04740 0.43781 -0.01501 0.02148 44 1PY -0.06073 0.08090 0.03262 0.00662 0.03567 45 1PZ 0.40746 0.04231 -0.01823 0.00377 0.00132 46 14 C 1S 0.03450 0.00257 -0.01418 -0.02173 0.00088 47 1PX -0.04009 -0.00317 0.02626 0.02934 0.01343 48 1PY 0.00422 -0.00145 -0.02226 0.03515 -0.02283 49 1PZ 0.02890 0.00914 0.02765 -0.02206 0.06339 50 15 H 1S -0.00032 -0.00255 -0.00857 0.06146 0.03898 51 16 H 1S -0.00975 0.00168 0.01099 -0.02247 -0.01112 52 17 C 1S -0.00981 -0.01555 0.00253 0.01554 0.02979 53 1PX -0.00810 -0.00745 -0.04901 -0.00717 0.01784 54 1PY 0.02760 -0.00067 -0.00920 -0.02066 -0.05076 55 1PZ -0.04911 -0.01020 -0.03655 -0.00140 0.06160 56 18 H 1S 0.06156 0.01206 -0.04394 0.00598 -0.00414 57 19 H 1S -0.02160 -0.00087 0.01232 -0.00690 -0.00706 11 12 13 14 15 11 1PY 0.95691 12 1PZ 0.09443 0.89646 13 4 C 1S -0.04479 0.44029 1.12064 14 1PX -0.12729 0.32840 0.01866 1.14912 15 1PY 0.08020 0.05802 -0.07341 0.01211 1.08157 16 1PZ 0.04040 -0.57179 0.02606 0.00888 -0.01793 17 5 H 1S -0.01433 0.08215 -0.01850 0.00230 -0.02321 18 6 H 1S -0.01435 -0.00819 0.58394 -0.03403 -0.71891 19 7 H 1S -0.66336 -0.42313 -0.01980 0.01150 -0.00448 20 8 H 1S 0.01278 -0.00212 0.03948 -0.02063 0.04041 21 9 S 1S 0.02751 -0.03714 -0.00388 -0.00094 -0.00317 22 1PX -0.01054 0.00792 -0.00466 0.10675 0.00802 23 1PY 0.03182 -0.02110 0.00440 0.04351 -0.00218 24 1PZ -0.02231 0.02867 -0.00782 0.18495 0.01079 25 1D 0 -0.00480 0.00460 0.00248 -0.02918 -0.00088 26 1D+1 0.00584 -0.00540 -0.00318 0.02681 0.00023 27 1D-1 -0.02282 0.02241 -0.00012 0.00409 0.00286 28 1D+2 -0.00329 0.00213 0.00035 0.02949 0.00156 29 1D-2 -0.00126 0.00269 0.00195 0.02061 0.00201 30 10 O 1S -0.00053 0.00142 0.00076 0.00491 0.00085 31 1PX 0.00500 -0.00114 0.00578 -0.04222 -0.00116 32 1PY -0.02892 0.02862 0.00022 -0.01946 0.00202 33 1PZ 0.00358 -0.00515 0.00235 -0.11296 -0.00699 34 11 O 1S 0.03838 -0.04436 0.00201 0.03937 -0.00100 35 1PX 0.19476 -0.23185 -0.00293 0.04948 -0.01261 36 1PY -0.00784 0.04874 0.00596 0.00514 0.00113 37 1PZ 0.15496 -0.14948 -0.01949 0.01652 -0.01207 38 12 C 1S 0.35708 -0.05328 -0.00893 0.00082 -0.00682 39 1PX -0.44406 0.11130 0.01160 -0.00228 0.01046 40 1PY -0.30866 0.03707 0.00785 -0.01226 0.00794 41 1PZ -0.02892 0.15675 0.00788 0.03966 0.02219 42 13 C 1S -0.00853 -0.01025 -0.01641 -0.03126 -0.01581 43 1PX -0.03654 0.00582 0.00909 0.03354 0.01585 44 1PY 0.00726 0.00461 0.00950 0.00479 0.00497 45 1PZ 0.00577 0.00181 -0.00833 -0.05952 -0.00903 46 14 C 1S -0.00643 0.01705 0.01384 -0.01241 0.00372 47 1PX 0.03576 -0.01185 -0.03099 -0.01043 -0.00600 48 1PY 0.02175 -0.01548 0.01431 0.03458 0.00372 49 1PZ -0.04504 0.02311 -0.03527 -0.09537 -0.00752 50 15 H 1S 0.06362 -0.02197 -0.00594 0.00656 -0.00309 51 16 H 1S -0.02391 0.00661 0.00328 -0.00034 0.00240 52 17 C 1S 0.02132 0.00208 0.00271 0.00794 0.00171 53 1PX -0.01015 0.00832 -0.00500 -0.00865 -0.00118 54 1PY -0.02448 -0.00501 -0.00537 -0.00957 -0.00465 55 1PZ -0.00009 0.01685 -0.00249 0.00437 0.00232 56 18 H 1S 0.00784 -0.00275 -0.00207 -0.01110 -0.00290 57 19 H 1S -0.00929 0.00002 -0.00050 0.00523 0.00046 16 17 18 19 20 16 1PZ 0.99958 17 5 H 1S -0.01474 0.85902 18 6 H 1S 0.30167 -0.00842 0.82166 19 7 H 1S 0.04123 -0.01414 -0.00452 0.87081 20 8 H 1S 0.01894 -0.01171 -0.00886 -0.00055 0.85142 21 9 S 1S 0.00606 0.00315 0.00768 0.00038 -0.00258 22 1PX 0.02747 0.02317 -0.00127 0.01554 -0.00655 23 1PY 0.00779 0.00423 0.00448 -0.03011 0.00949 24 1PZ 0.05414 0.03207 -0.00045 -0.00092 -0.00474 25 1D 0 -0.01148 -0.00437 -0.00131 0.00093 0.00302 26 1D+1 0.01115 0.00381 0.00251 -0.00488 -0.00348 27 1D-1 -0.00111 0.00218 -0.00479 0.00956 0.00600 28 1D+2 0.00489 0.00529 -0.00102 0.00286 -0.00397 29 1D-2 0.00144 0.00452 -0.00140 -0.00431 0.00008 30 10 O 1S -0.00049 0.00141 -0.00074 0.00083 0.00111 31 1PX -0.01823 -0.00704 -0.00175 -0.00450 0.00707 32 1PY -0.00773 -0.00258 -0.00617 0.01390 -0.00174 33 1PZ -0.02926 -0.01698 0.00070 0.00103 0.00085 34 11 O 1S 0.00870 0.00371 0.00622 -0.00593 0.00205 35 1PX 0.03052 0.00331 0.03247 -0.02307 -0.00834 36 1PY -0.00754 0.00046 -0.00555 0.00052 0.01230 37 1PZ 0.04331 -0.00134 0.03178 -0.03126 0.00538 38 12 C 1S 0.02478 0.00437 0.03123 -0.02210 0.04102 39 1PX -0.03972 -0.00344 -0.04186 0.03787 -0.01758 40 1PY -0.02648 -0.00248 -0.03033 0.02802 0.04798 41 1PZ -0.01033 0.00650 -0.01002 -0.00382 0.01698 42 13 C 1S -0.00146 0.03211 0.00806 0.03827 -0.00991 43 1PX 0.01518 -0.04842 -0.00579 0.01926 0.01508 44 1PY -0.00767 -0.00501 -0.00640 -0.04589 0.01419 45 1PZ -0.00733 0.01109 0.00490 -0.01645 0.01109 46 14 C 1S -0.02943 0.00348 -0.00429 -0.00582 -0.00524 47 1PX 0.05132 -0.00714 0.00972 0.00668 0.00814 48 1PY -0.01406 0.00460 -0.00024 -0.01551 -0.00556 49 1PZ 0.02935 -0.00939 0.00310 0.01923 0.00219 50 15 H 1S 0.01514 0.00061 0.00889 -0.00169 -0.00261 51 16 H 1S -0.00586 -0.00036 -0.00322 0.02250 0.00891 52 17 C 1S -0.00026 -0.00459 0.00344 -0.00689 -0.00995 53 1PX -0.00053 0.01383 -0.00623 0.00278 -0.00705 54 1PY 0.00012 0.00357 -0.00154 0.01070 0.01162 55 1PZ -0.00011 0.01100 -0.00669 0.00071 -0.01143 56 18 H 1S -0.00152 0.00759 0.00095 -0.00293 0.00578 57 19 H 1S 0.00196 -0.00247 0.00007 0.00909 0.01803 21 22 23 24 25 21 9 S 1S 1.89048 22 1PX 0.06487 0.77939 23 1PY 0.26647 0.01442 0.93256 24 1PZ -0.10909 0.06018 -0.05731 0.88116 25 1D 0 0.02667 0.02726 0.07239 0.01232 0.03974 26 1D+1 0.07587 0.07952 0.11905 -0.05755 -0.00666 27 1D-1 -0.02881 0.03488 -0.02656 -0.03980 -0.01120 28 1D+2 -0.07381 -0.07971 -0.02567 0.06731 -0.03135 29 1D-2 0.02390 -0.07623 0.01777 0.04224 0.00623 30 10 O 1S 0.07062 -0.27487 -0.11462 0.15348 -0.01360 31 1PX 0.20889 -0.32332 -0.42139 0.53294 0.06584 32 1PY -0.00176 -0.32630 0.30264 0.21073 -0.03551 33 1PZ -0.07535 0.48570 0.24644 0.26415 0.20605 34 11 O 1S 0.03034 0.11009 -0.18959 -0.08054 -0.00539 35 1PX -0.13407 0.11296 0.40835 0.19521 -0.01753 36 1PY 0.09478 0.38915 -0.41882 -0.29052 -0.02988 37 1PZ 0.08998 0.22061 -0.40606 0.25628 -0.12763 38 12 C 1S -0.00182 -0.01261 -0.00295 -0.00933 0.00304 39 1PX 0.00254 0.01703 0.01412 0.02409 -0.00615 40 1PY 0.00138 0.00797 -0.00006 -0.00240 -0.00037 41 1PZ -0.00020 0.00735 0.01196 0.02473 -0.00335 42 13 C 1S -0.00486 0.00178 -0.00505 -0.01057 -0.00053 43 1PX 0.01344 -0.00647 0.00655 0.02147 0.00239 44 1PY 0.00077 0.00012 0.00470 0.00355 -0.00083 45 1PZ 0.01063 -0.01834 0.00270 -0.01863 0.00113 46 14 C 1S 0.00298 0.00082 0.00424 -0.00180 -0.00113 47 1PX -0.00012 -0.00581 -0.00077 -0.00637 0.00151 48 1PY -0.00450 0.00250 -0.00853 0.00341 0.00113 49 1PZ 0.01365 -0.00591 0.02075 -0.01513 -0.00309 50 15 H 1S -0.00173 -0.00266 -0.00416 -0.00286 0.00126 51 16 H 1S 0.00066 0.00065 0.00145 0.00085 -0.00026 52 17 C 1S 0.00217 0.00746 0.00116 0.01167 -0.00103 53 1PX 0.00188 0.03687 0.00019 0.05784 -0.00675 54 1PY -0.00449 -0.02008 -0.00298 -0.03345 0.00337 55 1PZ 0.00756 0.06696 0.00337 0.10918 -0.01165 56 18 H 1S -0.00145 -0.00360 -0.00107 -0.00897 0.00045 57 19 H 1S 0.00052 0.00306 0.00017 0.00418 -0.00011 26 27 28 29 30 26 1D+1 0.10509 27 1D-1 -0.01536 0.03709 28 1D+2 -0.04878 0.01324 0.08422 29 1D-2 0.03261 -0.04698 -0.00431 0.09024 30 10 O 1S -0.04974 -0.01123 0.03982 0.02273 1.89717 31 1PX -0.21784 -0.10579 0.05482 0.13463 -0.21567 32 1PY -0.20974 0.15161 0.19875 -0.25149 -0.07741 33 1PZ -0.06646 -0.00260 -0.20109 -0.12630 0.11538 34 11 O 1S -0.02471 0.02731 0.00316 -0.02742 0.01305 35 1PX -0.02836 -0.10749 0.16300 0.09193 0.04545 36 1PY -0.22442 0.11292 0.13735 -0.15979 0.06282 37 1PZ 0.05657 0.02421 -0.03273 -0.15460 -0.02477 38 12 C 1S 0.00102 0.00107 -0.00613 -0.00072 -0.00150 39 1PX 0.00155 -0.00389 0.00792 0.00213 0.00145 40 1PY -0.00361 0.00050 0.00379 -0.00044 0.00164 41 1PZ 0.00480 -0.00177 0.00222 0.00210 -0.00043 42 13 C 1S -0.00490 0.00048 0.00194 0.00112 0.00235 43 1PX 0.00512 0.00040 -0.00819 -0.00408 -0.00556 44 1PY 0.00160 -0.00129 -0.00020 0.00055 -0.00018 45 1PZ -0.00538 -0.00357 -0.00736 -0.00295 -0.00230 46 14 C 1S 0.00023 -0.00270 0.00074 0.00025 0.00033 47 1PX -0.00002 -0.00009 -0.00182 -0.00087 -0.00051 48 1PY -0.00082 0.00438 0.00035 0.00036 0.00005 49 1PZ 0.00151 -0.01258 0.00005 -0.00093 0.00039 50 15 H 1S -0.00019 0.00154 -0.00113 -0.00025 -0.00031 51 16 H 1S 0.00004 -0.00041 0.00019 -0.00006 0.00005 52 17 C 1S 0.00255 -0.00001 0.00111 0.00068 0.00004 53 1PX 0.00994 0.00607 0.00912 0.00553 0.00078 54 1PY -0.00660 -0.00195 -0.00348 -0.00239 0.00006 55 1PZ 0.01909 0.00971 0.01427 0.00890 0.00060 56 18 H 1S -0.00179 -0.00041 -0.00007 -0.00001 0.00044 57 19 H 1S 0.00060 0.00049 0.00038 0.00009 0.00003 31 32 33 34 35 31 1PX 1.39667 32 1PY -0.07940 1.70978 33 1PZ 0.11620 0.02681 1.61166 34 11 O 1S -0.01046 0.08586 0.01497 1.94443 35 1PX 0.10479 -0.08176 -0.16528 0.04187 1.56030 36 1PY 0.03400 0.17839 0.00818 -0.12570 0.22912 37 1PZ -0.20417 0.12563 -0.06297 -0.10494 -0.05389 38 12 C 1S 0.00123 0.00201 0.00852 0.00000 -0.02587 39 1PX -0.00373 -0.00724 -0.01656 0.00793 0.03704 40 1PY 0.00106 -0.00117 -0.00396 -0.00538 0.02164 41 1PZ -0.00514 -0.00470 -0.01180 0.01079 0.00558 42 13 C 1S 0.00988 0.00797 0.00308 -0.00478 -0.01869 43 1PX -0.01459 -0.01209 0.00312 0.00510 0.02068 44 1PY -0.00167 -0.00352 -0.00284 0.00296 0.00856 45 1PZ 0.01005 -0.00191 0.02131 -0.00041 0.00635 46 14 C 1S 0.00092 -0.00308 -0.00068 0.00339 0.01978 47 1PX 0.00050 -0.00065 0.00374 -0.00154 -0.00153 48 1PY -0.00059 0.00662 0.00000 -0.00511 -0.02896 49 1PZ 0.00301 -0.01737 0.00144 0.01347 0.08769 50 15 H 1S 0.00037 0.00278 0.00281 -0.00212 -0.01385 51 16 H 1S -0.00025 -0.00111 -0.00091 0.00075 0.00545 52 17 C 1S -0.00424 -0.00126 -0.00598 0.00180 0.00384 53 1PX -0.02127 -0.00173 -0.03321 0.00316 0.00189 54 1PY 0.01267 0.00313 0.01741 -0.00398 -0.00724 55 1PZ -0.04039 -0.00585 -0.05954 0.00786 0.00941 56 18 H 1S 0.00411 0.00183 0.00389 -0.00119 -0.00359 57 19 H 1S -0.00180 -0.00017 -0.00212 -0.00005 -0.00008 36 37 38 39 40 36 1PY 1.57419 37 1PZ -0.14526 1.59369 38 12 C 1S -0.01187 -0.00728 1.10912 39 1PX 0.00807 0.02430 -0.01210 0.96406 40 1PY 0.01375 0.00194 0.00572 -0.00948 0.99718 41 1PZ -0.00350 0.01177 0.01314 0.00757 -0.00178 42 13 C 1S -0.00348 -0.01577 0.27177 -0.12311 0.41348 43 1PX 0.00381 0.01740 0.16636 0.04419 0.21976 44 1PY -0.00036 0.00971 -0.40173 0.15889 -0.46860 45 1PZ -0.00583 0.01307 -0.18381 0.12424 -0.29651 46 14 C 1S -0.00157 0.01616 0.33395 0.43600 -0.09195 47 1PX 0.00069 -0.00138 -0.48010 -0.38212 0.05206 48 1PY 0.00107 -0.02494 0.10030 0.06095 0.18545 49 1PZ -0.00275 0.07105 0.21803 0.46236 -0.27978 50 15 H 1S -0.00148 -0.00993 -0.00854 0.00211 0.01865 51 16 H 1S 0.00090 0.00370 -0.00663 -0.01811 -0.01125 52 17 C 1S -0.00106 0.00242 -0.01139 0.00025 -0.01881 53 1PX 0.00268 -0.01337 -0.00797 0.00269 -0.00707 54 1PY -0.00011 -0.00098 0.02916 -0.01389 0.03827 55 1PZ 0.00378 -0.01653 0.00852 -0.00704 -0.00861 56 18 H 1S -0.00083 -0.00179 -0.01652 0.00701 -0.02199 57 19 H 1S 0.00073 -0.00146 0.05369 -0.01832 0.07041 41 42 43 44 45 41 1PZ 0.98716 42 13 C 1S 0.18538 1.08990 43 1PX 0.16046 0.00045 0.92653 44 1PY -0.26924 -0.00172 0.00670 0.93012 45 1PZ 0.09314 0.01215 -0.00010 -0.00852 0.93393 46 14 C 1S -0.19260 -0.00781 -0.01158 0.00907 0.00619 47 1PX 0.48295 0.00837 0.00547 -0.01696 -0.01092 48 1PY -0.28456 -0.02575 -0.00073 0.02388 0.00613 49 1PZ 0.68393 -0.00321 -0.00710 0.01159 0.00935 50 15 H 1S 0.00776 -0.01701 -0.00817 0.02082 0.00896 51 16 H 1S 0.00082 0.05287 0.02996 -0.06453 -0.03037 52 17 C 1S -0.00573 0.33214 0.21456 0.43456 -0.06659 53 1PX 0.01050 -0.21902 0.22105 -0.35146 0.41185 54 1PY 0.02377 -0.48046 -0.34793 -0.42354 -0.01617 55 1PZ 0.01490 0.08530 0.37441 -0.01986 0.67632 56 18 H 1S -0.00796 -0.00612 0.01258 -0.01565 -0.01067 57 19 H 1S 0.02923 -0.00822 -0.01801 0.00691 0.01442 46 47 48 49 50 46 14 C 1S 1.12667 47 1PX 0.06873 1.04920 48 1PY -0.01117 0.03399 1.12762 49 1PZ -0.03653 0.01114 0.03385 0.99908 50 15 H 1S 0.56025 0.58007 0.55525 0.00022 0.83160 51 16 H 1S 0.55797 0.16693 -0.72729 -0.30822 -0.00437 52 17 C 1S -0.01370 -0.00242 -0.01439 0.00887 0.00215 53 1PX -0.01719 -0.04550 0.03417 -0.13269 0.00712 54 1PY 0.00507 0.00368 -0.00823 0.02330 -0.01009 55 1PZ -0.00289 -0.04596 0.06880 -0.19411 0.00156 56 18 H 1S 0.00155 -0.00344 0.00837 0.00382 0.02671 57 19 H 1S 0.00485 0.00200 0.00448 -0.00589 -0.00241 51 52 53 54 55 51 16 H 1S 0.84126 52 17 C 1S 0.00423 1.12419 53 1PX 0.00559 0.02951 1.11698 54 1PY 0.00272 0.06286 -0.03732 1.06434 55 1PZ -0.00087 -0.01065 -0.01910 0.02137 1.10519 56 18 H 1S -0.00185 0.55884 0.67627 0.07495 -0.43169 57 19 H 1S 0.00739 0.55898 -0.31402 0.66352 0.33234 56 57 56 18 H 1S 0.83764 57 19 H 1S -0.00059 0.83650 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12019 2 1PX 0.00000 0.86834 3 1PY 0.00000 0.00000 0.96309 4 1PZ 0.00000 0.00000 0.00000 1.01029 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.16050 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.08047 7 1PY 0.00000 1.05830 8 1PZ 0.00000 0.00000 1.12242 9 3 C 1S 0.00000 0.00000 0.00000 1.15518 10 1PX 0.00000 0.00000 0.00000 0.00000 0.72791 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95691 12 1PZ 0.00000 0.89646 13 4 C 1S 0.00000 0.00000 1.12064 14 1PX 0.00000 0.00000 0.00000 1.14912 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08157 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99958 17 5 H 1S 0.00000 0.85902 18 6 H 1S 0.00000 0.00000 0.82166 19 7 H 1S 0.00000 0.00000 0.00000 0.87081 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85142 21 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 S 1S 1.89048 22 1PX 0.00000 0.77939 23 1PY 0.00000 0.00000 0.93256 24 1PZ 0.00000 0.00000 0.00000 0.88116 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.03974 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1D+1 0.10509 27 1D-1 0.00000 0.03709 28 1D+2 0.00000 0.00000 0.08422 29 1D-2 0.00000 0.00000 0.00000 0.09024 30 10 O 1S 0.00000 0.00000 0.00000 0.00000 1.89717 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PX 1.39667 32 1PY 0.00000 1.70978 33 1PZ 0.00000 0.00000 1.61166 34 11 O 1S 0.00000 0.00000 0.00000 1.94443 35 1PX 0.00000 0.00000 0.00000 0.00000 1.56030 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PY 1.57419 37 1PZ 0.00000 1.59369 38 12 C 1S 0.00000 0.00000 1.10912 39 1PX 0.00000 0.00000 0.00000 0.96406 40 1PY 0.00000 0.00000 0.00000 0.00000 0.99718 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.98716 42 13 C 1S 0.00000 1.08990 43 1PX 0.00000 0.00000 0.92653 44 1PY 0.00000 0.00000 0.00000 0.93012 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.93393 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12667 47 1PX 0.00000 1.04920 48 1PY 0.00000 0.00000 1.12762 49 1PZ 0.00000 0.00000 0.00000 0.99908 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83160 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84126 52 17 C 1S 0.00000 1.12419 53 1PX 0.00000 0.00000 1.11698 54 1PY 0.00000 0.00000 0.00000 1.06434 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10519 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83764 57 19 H 1S 0.00000 0.83650 Gross orbital populations: 1 1 1 C 1S 1.12019 2 1PX 0.86834 3 1PY 0.96309 4 1PZ 1.01029 5 2 C 1S 1.16050 6 1PX 1.08047 7 1PY 1.05830 8 1PZ 1.12242 9 3 C 1S 1.15518 10 1PX 0.72791 11 1PY 0.95691 12 1PZ 0.89646 13 4 C 1S 1.12064 14 1PX 1.14912 15 1PY 1.08157 16 1PZ 0.99958 17 5 H 1S 0.85902 18 6 H 1S 0.82166 19 7 H 1S 0.87081 20 8 H 1S 0.85142 21 9 S 1S 1.89048 22 1PX 0.77939 23 1PY 0.93256 24 1PZ 0.88116 25 1D 0 0.03974 26 1D+1 0.10509 27 1D-1 0.03709 28 1D+2 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 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 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 -0.010364666 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 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085093970 RMS 0.017213267 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00248 0.00885 0.01235 0.01385 0.01453 Eigenvalues --- 0.01610 0.01663 0.02050 0.02389 0.02873 Eigenvalues --- 0.02873 0.02920 0.02920 0.04688 0.05705 Eigenvalues --- 0.08005 0.10797 0.11562 0.14674 0.15900 Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18700 0.21454 0.22068 0.24934 0.24995 Eigenvalues --- 0.25000 0.28932 0.30045 0.30689 0.32066 Eigenvalues --- 0.33511 0.34714 0.34793 0.35248 0.35249 Eigenvalues --- 0.35253 0.35294 0.35394 0.35413 0.37349 Eigenvalues --- 0.54398 0.57051 0.57848 0.821181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.65871040D-02 EMin= 2.47888380D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.09667867 RMS(Int)= 0.00608821 Iteration 2 RMS(Cart)= 0.00749182 RMS(Int)= 0.00150297 Iteration 3 RMS(Cart)= 0.00002382 RMS(Int)= 0.00150293 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00150293 Iteration 1 RMS(Cart)= 0.00022727 RMS(Int)= 0.00005480 Iteration 2 RMS(Cart)= 0.00002204 RMS(Int)= 0.00005715 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00005762 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00005766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81976 -0.03985 0.00000 -0.08201 -0.08219 2.73757 R2 2.53385 0.04088 0.00000 0.05129 0.05109 2.58494 R3 2.05040 -0.00025 0.00000 -0.00047 -0.00047 2.04992 R4 2.06142 -0.00277 0.00000 -0.00542 -0.00542 2.05600 R5 4.61900 -0.05253 0.00000 0.00000 0.00000 4.61900 R6 2.85599 -0.02073 0.00000 -0.04449 -0.04463 2.81135 R7 2.83780 -0.03949 0.00000 -0.08143 -0.08142 2.75638 R8 2.06012 0.00031 0.00000 0.00061 0.00061 2.06073 R9 3.82094 -0.06645 0.00000 0.00000 0.00000 3.82094 R10 2.86704 -0.01594 0.00000 -0.03566 -0.03578 2.83126 R11 2.05010 -0.00257 0.00000 -0.00494 -0.00494 2.04516 R12 2.80493 -0.03901 0.00000 -0.03548 -0.03548 2.76945 R13 3.19018 -0.08509 0.00000 -0.15663 -0.15652 3.03366 R14 2.80214 0.01012 0.00000 0.01971 0.01959 2.82172 R15 2.52685 -0.00227 0.00000 -0.00284 -0.00284 2.52401 R16 2.53353 -0.00217 0.00000 -0.00275 -0.00275 2.53078 R17 2.05273 -0.00283 0.00000 -0.00546 -0.00546 2.04728 R18 2.05272 -0.00220 0.00000 -0.00424 -0.00424 2.04848 R19 2.05200 -0.00416 0.00000 -0.00802 -0.00802 2.04398 R20 2.05267 -0.00414 0.00000 -0.00797 -0.00797 2.04470 A1 2.00795 0.00819 0.00000 0.04760 0.04476 2.05272 A2 2.10799 -0.00735 0.00000 -0.03442 -0.03342 2.07457 A3 2.16238 -0.00022 0.00000 -0.00943 -0.00834 2.15404 A4 2.00724 0.00540 0.00000 0.03324 0.03104 2.03828 A5 1.96835 0.00076 0.00000 0.03090 0.02582 1.99417 A6 1.97662 0.00715 0.00000 0.03916 0.03745 2.01406 A7 1.98628 0.00866 0.00000 0.04639 0.04203 2.02831 A8 1.87740 0.00041 0.00000 -0.02995 -0.02995 1.84745 A9 1.89906 -0.00097 0.00000 0.03353 0.02883 1.92789 A10 1.80061 -0.01333 0.00000 -0.06497 -0.06198 1.73863 A11 1.96657 0.01387 0.00000 0.06838 0.06442 2.03099 A12 1.93007 -0.01045 0.00000 -0.06792 -0.06796 1.86210 A13 1.99596 0.00711 0.00000 0.04703 0.04455 2.04052 A14 2.17016 0.00113 0.00000 -0.00699 -0.00586 2.16431 A15 2.11620 -0.00806 0.00000 -0.03919 -0.03805 2.07815 A16 1.92350 0.01871 0.00000 0.04772 0.04772 1.97122 A17 2.06248 -0.01365 0.00000 -0.07029 -0.07447 1.98801 A18 1.92365 0.01250 0.00000 0.04850 0.04513 1.96878 A19 2.14255 -0.00721 0.00000 -0.02698 -0.02554 2.11701 A20 2.21686 -0.00536 0.00000 -0.02196 -0.02043 2.19643 A21 1.95674 0.00644 0.00000 0.03961 0.03633 1.99307 A22 2.12860 -0.00034 0.00000 -0.01152 -0.01029 2.11831 A23 2.19583 -0.00575 0.00000 -0.02556 -0.02431 2.17152 A24 2.13217 0.00025 0.00000 0.00087 0.00087 2.13304 A25 2.11672 0.00462 0.00000 0.01646 0.01645 2.13317 A26 2.03427 -0.00487 0.00000 -0.01736 -0.01736 2.01691 A27 2.12838 0.00221 0.00000 0.00787 0.00786 2.13625 A28 2.12000 0.00305 0.00000 0.01085 0.01084 2.13085 A29 2.03480 -0.00526 0.00000 -0.01873 -0.01874 2.01606 D1 3.09803 0.00176 0.00000 0.01197 0.01185 3.10988 D2 -0.88241 0.01841 0.00000 0.13358 0.13471 -0.74771 D3 0.05823 -0.00464 0.00000 -0.02684 -0.02680 0.03143 D4 2.36097 0.01200 0.00000 0.09477 0.09605 2.45703 D5 0.01543 -0.00064 0.00000 -0.00309 -0.00269 0.01274 D6 -3.08207 -0.00505 0.00000 -0.02422 -0.02427 -3.10634 D7 3.05165 0.00554 0.00000 0.03560 0.03643 3.08808 D8 -0.04585 0.00114 0.00000 0.01447 0.01485 -0.03100 D9 0.73028 -0.01687 0.00000 -0.13118 -0.13218 0.59810 D10 -2.47571 -0.01161 0.00000 -0.09150 -0.09217 -2.56787 D11 3.04806 -0.00132 0.00000 -0.01461 -0.01415 3.03390 D12 -0.15792 0.00394 0.00000 0.02506 0.02586 -0.13206 D13 -3.12938 0.00396 0.00000 0.02805 0.02884 -3.10054 D14 -0.03038 0.00846 0.00000 0.04927 0.05008 0.01970 D15 -1.14617 -0.00736 0.00000 -0.04470 -0.04372 -1.18989 D16 1.95284 -0.00286 0.00000 -0.02348 -0.02248 1.93035 D17 0.94525 -0.02016 0.00000 -0.12433 -0.12583 0.81943 D18 -2.23893 -0.01566 0.00000 -0.10311 -0.10459 -2.34352 D19 0.88702 0.00058 0.00000 0.04555 0.04528 0.93230 D20 2.99169 0.00395 0.00000 0.05204 0.05105 3.04274 D21 -1.18459 0.00743 0.00000 0.06150 0.06303 -1.12156 D22 -1.03682 0.01846 0.00000 0.12173 0.12347 -0.91334 D23 2.08850 0.01359 0.00000 0.09363 0.09510 2.18359 D24 3.02653 -0.00250 0.00000 -0.01643 -0.01860 3.00793 D25 -0.13134 -0.00737 0.00000 -0.04453 -0.04697 -0.17831 D26 1.02158 0.01226 0.00000 0.06586 0.06516 1.08674 D27 -2.13629 0.00738 0.00000 0.03775 0.03678 -2.09951 D28 -1.80394 0.01178 0.00000 0.11732 0.11732 -1.68661 D29 0.20392 0.00150 0.00000 0.01164 0.01074 0.21466 D30 -2.87030 -0.00428 0.00000 -0.03064 -0.03140 -2.90170 D31 -2.92053 0.00664 0.00000 0.04125 0.04067 -2.87986 D32 0.28844 0.00086 0.00000 -0.00103 -0.00147 0.28696 D33 -3.08997 0.00367 0.00000 0.02372 0.02337 -3.06660 D34 0.04406 0.00310 0.00000 0.01891 0.01856 0.06262 D35 0.03249 -0.00189 0.00000 -0.00865 -0.00829 0.02420 D36 -3.11666 -0.00246 0.00000 -0.01346 -0.01310 -3.12976 D37 -3.07950 -0.00445 0.00000 -0.03406 -0.03342 -3.11292 D38 0.06456 -0.00368 0.00000 -0.02752 -0.02688 0.03768 D39 -0.01148 0.00206 0.00000 0.01384 0.01320 0.00172 D40 3.13258 0.00284 0.00000 0.02038 0.01975 -3.13086 Item Value Threshold Converged? Maximum Force 0.085120 0.000450 NO RMS Force 0.014853 0.000300 NO Maximum Displacement 0.523745 0.001800 NO RMS Displacement 0.100412 0.001200 NO Predicted change in Energy=-4.016716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550102 -0.263475 1.685908 2 6 0 -0.287891 0.921821 0.895382 3 6 0 0.450402 -1.452985 -0.155007 4 6 0 -0.186496 -1.471472 1.157081 5 1 0 -1.073065 -0.157864 2.630413 6 1 0 -0.361898 -2.422419 1.643089 7 1 0 0.699475 -2.424440 -0.583272 8 1 0 -0.610007 1.872398 1.315344 9 16 0 -1.707142 0.506266 -1.050768 10 8 0 -2.969474 0.296956 -0.336287 11 8 0 -0.982287 -0.867553 -1.456149 12 6 0 1.525306 -0.410292 -0.200754 13 6 0 1.046040 0.934502 0.236799 14 6 0 2.776752 -0.718836 -0.550953 15 1 0 3.579918 0.007714 -0.523634 16 1 0 3.058426 -1.715612 -0.870600 17 6 0 1.717168 2.077168 0.043283 18 1 0 2.675795 2.108688 -0.456675 19 1 0 1.338337 3.031257 0.385247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448659 0.000000 3 C 2.409339 2.699648 0.000000 4 C 1.367891 2.409693 1.458614 0.000000 5 H 1.084773 2.189189 3.428826 2.163857 0.000000 6 H 2.167555 3.427606 2.198359 1.082252 2.570753 7 H 3.373484 3.789297 1.090492 2.172998 4.313587 8 H 2.168607 1.087990 3.787423 3.374296 2.462883 9 S 3.069306 2.444271 3.048942 3.331428 3.793971 10 O 3.202611 3.016348 3.845869 3.619731 3.550287 11 O 3.228656 3.035415 2.021955 2.797673 4.148721 12 C 2.808624 2.502743 1.498238 2.429009 3.851072 13 C 2.466321 1.487705 2.491664 2.855657 3.378351 14 C 4.034707 3.765060 2.471366 3.502097 5.025621 15 H 4.691768 4.220088 3.473240 4.381629 5.623671 16 H 4.654666 4.612221 2.717137 3.834138 5.634970 17 C 3.649293 2.466001 3.755795 4.178197 4.412937 18 H 4.541391 3.467009 4.210569 4.859472 5.359228 19 H 4.014122 2.711932 4.603121 4.816162 4.585425 6 7 8 9 10 6 H 0.000000 7 H 2.466415 0.000000 8 H 4.314444 4.876710 0.000000 9 S 4.200445 3.820915 2.944233 0.000000 10 O 4.255864 4.574733 3.282832 1.465529 0.000000 11 O 3.522466 2.452373 3.914984 1.605343 2.561071 12 C 3.318124 2.210228 3.474016 3.465735 4.552100 13 C 3.902417 3.474927 2.187556 3.069402 4.106002 14 C 4.191317 2.687975 4.654857 4.675040 5.839266 15 H 5.112548 3.770396 4.941089 5.336612 6.558452 16 H 4.303118 2.479848 5.577595 5.261164 6.377421 17 C 5.208472 4.657547 2.660040 3.923084 5.027708 18 H 5.845299 4.946829 3.740639 4.704343 5.930087 19 H 5.849405 5.577706 2.450322 4.208641 5.153081 11 12 13 14 15 11 O 0.000000 12 C 2.841325 0.000000 13 C 3.198060 1.493191 0.000000 14 C 3.869350 1.335648 2.519810 0.000000 15 H 4.738079 2.121418 2.803164 1.083373 0.000000 16 H 4.170064 2.122030 3.507012 1.084010 1.833628 17 C 4.266936 2.506756 1.339234 3.048520 2.841456 18 H 4.820635 2.781076 2.125022 2.830896 2.288234 19 H 4.896606 3.496086 2.122228 4.124161 3.872023 16 17 18 19 16 H 0.000000 17 C 4.125450 0.000000 18 H 3.865619 1.081627 0.000000 19 H 5.202751 1.082006 1.829962 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 -0.216063 -0.250328 1.829930 2 6 0 -0.068437 0.922267 0.992172 3 6 0 0.589465 -1.461543 -0.090746 4 6 0 0.107358 -1.462989 1.285890 5 1 0 -0.629406 -0.133561 2.826045 6 1 0 0.006689 -2.406283 1.806785 7 1 0 0.806171 -2.437529 -0.526251 8 1 0 -0.358250 1.875998 1.428210 9 16 0 -1.692976 0.442448 -0.769960 10 8 0 -2.861082 0.227329 0.088543 11 8 0 -0.993491 -0.927397 -1.229711 12 6 0 1.632215 -0.402386 -0.279363 13 6 0 1.180891 0.943189 0.184702 14 6 0 2.840961 -0.697458 -0.764977 15 1 0 3.628131 0.042706 -0.843830 16 1 0 3.102956 -1.695932 -1.095863 17 6 0 1.803795 2.092491 -0.106230 18 1 0 2.698147 2.129364 -0.713430 19 1 0 1.448658 3.047153 0.258783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5511631 0.8413475 0.7805171 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4593248676 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 PreOpt TS PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998675 0.048216 0.014562 0.010554 Ang= 5.90 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) = 0.529274345730E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 1.0016 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 -0.003534248 0.035940457 -0.018857395 2 6 0.003667851 -0.020233324 0.009216929 3 6 -0.005292444 -0.005573389 0.033147140 4 6 0.010503078 -0.010556560 -0.037686739 5 1 -0.003703793 -0.001397998 0.000067076 6 1 -0.005339616 -0.000190138 -0.002038750 7 1 -0.009785131 0.003158226 -0.011815144 8 1 -0.004762165 -0.000743788 -0.005733691 9 16 0.024144039 -0.061783829 0.028051205 10 8 0.016329195 0.010250528 -0.012293334 11 8 0.009838583 0.044592141 0.039393954 12 6 -0.022253829 0.010596696 -0.012907291 13 6 -0.016099013 -0.004440043 -0.005888608 14 6 -0.000936591 -0.000401569 -0.000512051 15 1 0.001004305 -0.002310695 -0.000176185 16 1 0.002540315 0.002199872 -0.000423401 17 6 0.001971995 -0.001650833 -0.001314723 18 1 -0.001081769 0.002752877 0.001785049 19 1 0.002789237 -0.000208632 -0.002014041 ------------------------------------------------------------------- Cartesian Forces: Max 0.061783829 RMS 0.016650846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061258015 RMS 0.011426623 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.19D-02 DEPred=-4.02D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-01 DXNew= 5.0454D-01 1.4585D+00 Trust test= 1.04D+00 RLast= 4.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00870 0.01182 0.01340 0.01468 Eigenvalues --- 0.01551 0.01624 0.01967 0.02136 0.02873 Eigenvalues --- 0.02875 0.02920 0.02921 0.04234 0.06043 Eigenvalues --- 0.08922 0.11622 0.12431 0.15054 0.15475 Eigenvalues --- 0.15981 0.16000 0.16000 0.16000 0.16263 Eigenvalues --- 0.18168 0.19920 0.22134 0.24519 0.24988 Eigenvalues --- 0.25042 0.26990 0.29084 0.30414 0.31017 Eigenvalues --- 0.33779 0.34630 0.34722 0.34806 0.35250 Eigenvalues --- 0.35251 0.35269 0.35319 0.35404 0.35567 Eigenvalues --- 0.54100 0.57183 0.58042 0.808881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.94242560D-02 EMin= 2.44587831D-03 Quartic linear search produced a step of 1.19992. Iteration 1 RMS(Cart)= 0.11964871 RMS(Int)= 0.03188018 Iteration 2 RMS(Cart)= 0.03287983 RMS(Int)= 0.00975336 Iteration 3 RMS(Cart)= 0.00569630 RMS(Int)= 0.00853306 Iteration 4 RMS(Cart)= 0.00006157 RMS(Int)= 0.00853301 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00853301 Iteration 1 RMS(Cart)= 0.00118674 RMS(Int)= 0.00028661 Iteration 2 RMS(Cart)= 0.00013175 RMS(Int)= 0.00030043 Iteration 3 RMS(Cart)= 0.00001463 RMS(Int)= 0.00030357 Iteration 4 RMS(Cart)= 0.00000162 RMS(Int)= 0.00030394 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00030398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73757 -0.02584 -0.09862 -0.09164 -0.19071 2.54686 R2 2.58494 0.01948 0.06130 0.04303 0.10329 2.68822 R3 2.04992 0.00171 -0.00057 0.00880 0.00823 2.05815 R4 2.05600 -0.00145 -0.00650 -0.00470 -0.01120 2.04481 R5 4.61900 -0.03391 0.00000 0.00000 0.00000 4.61900 R6 2.81135 -0.01093 -0.05355 -0.03986 -0.09510 2.71626 R7 2.75638 -0.03140 -0.09770 -0.13015 -0.22846 2.52792 R8 2.06073 -0.00041 0.00073 -0.00238 -0.00165 2.05908 R9 3.82094 -0.04349 0.00000 0.00000 0.00000 3.82094 R10 2.83126 -0.00647 -0.04293 -0.01723 -0.06019 2.77107 R11 2.04516 0.00012 -0.00593 0.00304 -0.00288 2.04227 R12 2.76945 -0.02152 -0.04258 -0.03590 -0.07847 2.69097 R13 3.03366 -0.06126 -0.18781 -0.21785 -0.40409 2.62957 R14 2.82172 -0.00369 0.02350 -0.03133 -0.00967 2.81206 R15 2.52401 0.00285 -0.00341 0.01042 0.00700 2.53101 R16 2.53078 0.00283 -0.00330 0.01042 0.00712 2.53791 R17 2.04728 -0.00081 -0.00655 -0.00136 -0.00790 2.03938 R18 2.04848 -0.00124 -0.00509 -0.00412 -0.00921 2.03927 R19 2.04398 -0.00170 -0.00962 -0.00457 -0.01419 2.02979 R20 2.04470 -0.00180 -0.00957 -0.00507 -0.01464 2.03006 A1 2.05272 0.00276 0.05371 0.01835 0.06349 2.11621 A2 2.07457 -0.00018 -0.04010 0.00955 -0.02697 2.04760 A3 2.15404 -0.00253 -0.01000 -0.03073 -0.03670 2.11734 A4 2.03828 0.00114 0.03724 0.02911 0.04552 2.08379 A5 1.99417 0.00755 0.03098 0.06779 0.06777 2.06194 A6 2.01406 0.00155 0.04493 0.03029 0.05646 2.07052 A7 2.02831 0.00438 0.05043 0.06470 0.08606 2.11437 A8 1.84745 -0.00668 -0.03593 -0.07632 -0.10818 1.73927 A9 1.92789 0.00825 0.03459 0.08079 0.08415 2.01204 A10 1.73863 -0.00388 -0.07437 -0.05085 -0.11002 1.62861 A11 2.03099 0.00248 0.07730 0.00473 0.04823 2.07921 A12 1.86210 -0.00919 -0.08155 -0.06865 -0.14657 1.71554 A13 2.04052 -0.00145 0.05346 -0.01902 0.02569 2.06621 A14 2.16431 0.00021 -0.00703 -0.00731 -0.01071 2.15359 A15 2.07815 0.00124 -0.04566 0.02508 -0.01640 2.06175 A16 1.97122 0.02010 0.05726 0.10897 0.16623 2.13745 A17 1.98801 0.00296 -0.08935 0.05491 -0.05207 1.93594 A18 1.96878 0.00474 0.05415 0.02151 0.06471 2.03349 A19 2.11701 -0.00152 -0.03064 -0.00263 -0.02843 2.08858 A20 2.19643 -0.00330 -0.02451 -0.01895 -0.03841 2.15802 A21 1.99307 -0.00173 0.04359 -0.02051 0.01112 2.00419 A22 2.11831 0.00453 -0.01235 0.03110 0.02406 2.14238 A23 2.17152 -0.00278 -0.02917 -0.01106 -0.03491 2.13661 A24 2.13304 0.00102 0.00104 0.00924 0.01027 2.14332 A25 2.13317 0.00269 0.01974 0.01497 0.03471 2.16788 A26 2.01691 -0.00371 -0.02083 -0.02418 -0.04502 1.97190 A27 2.13625 0.00199 0.00944 0.01394 0.02337 2.15962 A28 2.13085 0.00198 0.01301 0.01186 0.02486 2.15571 A29 2.01606 -0.00397 -0.02248 -0.02579 -0.04828 1.96778 D1 3.10988 -0.00273 0.01422 -0.09243 -0.07840 3.03149 D2 -0.74771 0.01104 0.16164 0.08292 0.24781 -0.49990 D3 0.03143 -0.00357 -0.03216 -0.04309 -0.07392 -0.04249 D4 2.45703 0.01021 0.11526 0.13225 0.25228 2.70931 D5 0.01274 -0.00065 -0.00323 -0.01538 -0.01532 -0.00258 D6 -3.10634 -0.00061 -0.02913 0.04970 0.02478 -3.08156 D7 3.08808 0.00033 0.04371 -0.06546 -0.01939 3.06869 D8 -0.03100 0.00037 0.01781 -0.00039 0.02071 -0.01029 D9 0.59810 -0.01014 -0.15861 -0.06537 -0.22552 0.37257 D10 -2.56787 -0.00929 -0.11059 -0.08622 -0.19792 -2.76579 D11 3.03390 0.00322 -0.01698 0.10666 0.09348 3.12739 D12 -0.13206 0.00407 0.03103 0.08581 0.12109 -0.01098 D13 -3.10054 0.00456 0.03461 0.08146 0.12567 -2.97487 D14 0.01970 0.00451 0.06009 0.01933 0.08775 0.10745 D15 -1.18989 -0.00222 -0.05246 0.00307 -0.04207 -1.23196 D16 1.93035 -0.00227 -0.02698 -0.05905 -0.07999 1.85036 D17 0.81943 -0.01261 -0.15098 -0.07965 -0.23602 0.58341 D18 -2.34352 -0.01267 -0.12550 -0.14177 -0.27394 -2.61746 D19 0.93230 -0.00303 0.05433 -0.22142 -0.16579 0.76651 D20 3.04274 -0.00234 0.06125 -0.20011 -0.14051 2.90223 D21 -1.12156 -0.00485 0.07563 -0.24417 -0.16362 -1.28518 D22 -0.91334 0.01108 0.14816 0.08483 0.24035 -0.67299 D23 2.18359 0.00926 0.11411 0.08272 0.20361 2.38720 D24 3.00793 -0.00706 -0.02231 -0.10588 -0.13157 2.87636 D25 -0.17831 -0.00888 -0.05637 -0.10799 -0.16831 -0.34663 D26 1.08674 0.00230 0.07818 -0.00229 0.07020 1.15694 D27 -2.09951 0.00048 0.04413 -0.00440 0.03346 -2.06605 D28 -1.68661 -0.00672 0.14078 -0.38690 -0.24612 -1.93273 D29 0.21466 -0.00226 0.01288 -0.03366 -0.02188 0.19278 D30 -2.90170 -0.00326 -0.03768 -0.01274 -0.05033 -2.95203 D31 -2.87986 -0.00041 0.04880 -0.03200 0.01601 -2.86385 D32 0.28696 -0.00141 -0.00177 -0.01109 -0.01243 0.27453 D33 -3.06660 0.00145 0.02804 0.00466 0.03144 -3.03517 D34 0.06262 0.00131 0.02227 0.00706 0.02808 0.09070 D35 0.02420 -0.00040 -0.00995 0.00341 -0.00528 0.01892 D36 -3.12976 -0.00054 -0.01572 0.00582 -0.00865 -3.13841 D37 -3.11292 -0.00110 -0.04010 0.00848 -0.03041 3.13985 D38 0.03768 -0.00087 -0.03225 0.00616 -0.02488 0.01280 D39 0.00172 -0.00013 0.01584 -0.01462 0.00001 0.00173 D40 -3.13086 0.00010 0.02369 -0.01695 0.00554 -3.12533 Item Value Threshold Converged? Maximum Force 0.061237 0.000450 NO RMS Force 0.009930 0.000300 NO Maximum Displacement 0.476254 0.001800 NO RMS Displacement 0.134439 0.001200 NO Predicted change in Energy=-5.833960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573085 -0.192295 1.639627 2 6 0 -0.180083 0.954292 1.050315 3 6 0 0.510948 -1.490597 -0.022222 4 6 0 -0.221558 -1.459290 1.096680 5 1 0 -1.223347 -0.109892 2.509437 6 1 0 -0.562079 -2.398356 1.509195 7 1 0 0.676255 -2.422764 -0.561672 8 1 0 -0.548434 1.898975 1.428144 9 16 0 -1.569779 0.254243 -0.834662 10 8 0 -2.943949 0.171496 -0.470530 11 8 0 -0.866288 -0.831226 -1.347646 12 6 0 1.481566 -0.400861 -0.166001 13 6 0 1.043477 0.944101 0.296086 14 6 0 2.718713 -0.668494 -0.603848 15 1 0 3.500376 0.074803 -0.638006 16 1 0 3.045320 -1.639298 -0.943560 17 6 0 1.742326 2.059696 0.030165 18 1 0 2.658649 2.070259 -0.530163 19 1 0 1.450227 3.037030 0.367111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347738 0.000000 3 C 2.371172 2.757778 0.000000 4 C 1.422547 2.414384 1.337717 0.000000 5 H 1.089129 2.085647 3.365029 2.195527 0.000000 6 H 2.209941 3.405398 2.078617 1.080725 2.583569 7 H 3.373657 3.838792 1.089619 2.117659 4.288307 8 H 2.102081 1.082065 3.836020 3.390378 2.379128 9 S 2.704607 2.444271 2.834422 2.912726 3.381657 10 O 3.194700 3.250338 3.860032 3.539354 3.452515 11 O 3.068876 3.067437 2.021955 2.604778 3.940165 12 C 2.743242 2.465145 1.466388 2.369655 3.815649 13 C 2.389513 1.437382 2.512501 2.831529 3.338910 14 C 4.011966 3.711160 2.426596 3.487456 5.054148 15 H 4.674616 4.143635 3.430211 4.383534 5.679267 16 H 4.675417 4.594069 2.700744 3.855836 5.699455 17 C 3.608733 2.440959 3.758140 4.168639 4.432732 18 H 4.502360 3.435360 4.189310 4.837347 5.390930 19 H 4.017664 2.731754 4.640391 4.852219 4.651954 6 7 8 9 10 6 H 0.000000 7 H 2.412996 0.000000 8 H 4.298117 4.912908 0.000000 9 S 3.680408 3.505076 2.978016 0.000000 10 O 4.024519 4.454702 3.511075 1.424002 0.000000 11 O 3.272610 2.351636 3.906410 1.391508 2.468088 12 C 3.312514 2.212052 3.457086 3.191704 4.472752 13 C 3.901469 3.493764 2.174286 2.929778 4.133302 14 C 4.268602 2.692746 4.625487 4.392707 5.726177 15 H 5.218288 3.770853 4.897902 5.077139 6.447226 16 H 4.427810 2.524308 5.573098 4.989639 6.274877 17 C 5.231829 4.645345 2.688448 3.870093 5.077122 18 H 5.873720 4.911022 3.761607 4.611967 5.915908 19 H 5.907381 5.592050 2.532904 4.278855 5.312411 11 12 13 14 15 11 O 0.000000 12 C 2.663441 0.000000 13 C 3.082344 1.488076 0.000000 14 C 3.664963 1.339355 2.493342 0.000000 15 H 4.515776 2.127120 2.768494 1.079191 0.000000 16 H 4.014592 2.140946 3.495432 1.079137 1.799606 17 C 4.130455 2.482099 1.343002 2.966197 2.734409 18 H 4.638112 2.761263 2.135345 2.740402 2.168405 19 H 4.823903 3.479121 2.133270 4.035185 3.740075 16 17 18 19 16 H 0.000000 17 C 4.040853 0.000000 18 H 3.752496 1.074118 0.000000 19 H 5.111773 1.074260 1.788863 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 -0.363965 0.138787 1.728033 2 6 0 0.063770 1.143161 0.937671 3 6 0 0.488275 -1.487645 0.227746 4 6 0 -0.149507 -1.222011 1.373241 5 1 0 -0.935897 0.409259 2.614566 6 1 0 -0.523897 -2.053878 1.952721 7 1 0 0.542238 -2.502604 -0.164955 8 1 0 -0.203897 2.162570 1.182669 9 16 0 -1.517477 0.279747 -0.714187 10 8 0 -2.861027 0.370500 -0.251133 11 8 0 -0.937510 -0.927412 -1.091943 12 6 0 1.521279 -0.519044 -0.153054 13 6 0 1.220058 0.913296 0.115342 14 6 0 2.697279 -0.954542 -0.623410 15 1 0 3.525844 -0.294074 -0.828145 16 1 0 2.924548 -1.990248 -0.823910 17 6 0 1.975115 1.911382 -0.371861 18 1 0 2.842740 1.757845 -0.986176 19 1 0 1.782414 2.950177 -0.177422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6564952 0.8962815 0.8213793 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 347.2929239588 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 PreOpt TS PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996186 0.078160 0.020347 0.033033 Ang= 10.01 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) = 0.247735988348E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-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 -0.017744561 -0.015979158 0.026221099 2 6 -0.002063378 0.018544589 0.012875236 3 6 0.036425194 -0.019264489 -0.015073138 4 6 -0.021707029 -0.012733765 0.032843524 5 1 -0.005912204 -0.007465192 0.001517529 6 1 -0.010380643 0.000095230 0.005794193 7 1 0.000212093 0.000206155 -0.005970557 8 1 -0.002929502 0.007677385 -0.002388379 9 16 -0.039234199 0.041307513 0.004094997 10 8 -0.006545949 0.008878748 0.007239135 11 8 0.034581448 -0.038669922 -0.025149871 12 6 0.010485225 0.009394663 -0.015322280 13 6 0.020514780 0.004525225 -0.025097107 14 6 0.002968960 0.001971015 -0.000987153 15 1 0.001581495 0.000496513 -0.000577313 16 1 -0.000569402 -0.000567254 -0.000215625 17 6 -0.001138817 -0.000565079 0.000759526 18 1 0.002701323 -0.000257848 -0.001200315 19 1 -0.001244835 0.002405671 0.000636500 ------------------------------------------------------------------- Cartesian Forces: Max 0.041307513 RMS 0.015701562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067990264 RMS 0.012694363 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.82D-02 DEPred=-5.83D-02 R= 4.83D-01 Trust test= 4.83D-01 RLast= 1.06D+00 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.00826 0.00974 0.01256 0.01380 Eigenvalues --- 0.01523 0.01761 0.02046 0.02306 0.02873 Eigenvalues --- 0.02875 0.02920 0.02921 0.03330 0.04074 Eigenvalues --- 0.10991 0.13826 0.14773 0.14814 0.15905 Eigenvalues --- 0.15999 0.16000 0.16000 0.16044 0.16250 Eigenvalues --- 0.20565 0.20927 0.22821 0.24425 0.24934 Eigenvalues --- 0.25119 0.29283 0.30364 0.31524 0.33521 Eigenvalues --- 0.34551 0.34657 0.34798 0.35243 0.35251 Eigenvalues --- 0.35266 0.35306 0.35393 0.35426 0.40724 Eigenvalues --- 0.54574 0.57183 0.58046 0.805761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.92553859D-02 EMin= 3.71743766D-03 Quartic linear search produced a step of -0.25569. Iteration 1 RMS(Cart)= 0.11342489 RMS(Int)= 0.00454168 Iteration 2 RMS(Cart)= 0.00760568 RMS(Int)= 0.00116596 Iteration 3 RMS(Cart)= 0.00002825 RMS(Int)= 0.00116586 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00116586 Iteration 1 RMS(Cart)= 0.00011695 RMS(Int)= 0.00002693 Iteration 2 RMS(Cart)= 0.00001216 RMS(Int)= 0.00002815 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00002841 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54686 0.03764 0.04876 0.03493 0.08351 2.63036 R2 2.68822 0.00581 -0.02641 0.02127 -0.00508 2.68314 R3 2.05815 0.00418 -0.00210 0.00973 0.00762 2.06578 R4 2.04481 0.00687 0.00286 0.01021 0.01307 2.05788 R5 4.61900 0.00689 0.00000 0.00000 0.00000 4.61900 R6 2.71626 0.03707 0.02432 0.05645 0.08124 2.79750 R7 2.52792 0.05682 0.05842 0.06269 0.12136 2.64928 R8 2.05908 0.00281 0.00042 0.00422 0.00465 2.06373 R9 3.82094 0.01493 0.00000 0.00000 0.00000 3.82094 R10 2.77107 0.01895 0.01539 0.02661 0.04095 2.81202 R11 2.04227 0.00540 0.00074 0.00982 0.01056 2.05283 R12 2.69097 0.00765 0.02006 -0.00520 0.01487 2.70584 R13 2.62957 0.06799 0.10332 0.03734 0.14078 2.77035 R14 2.81206 0.00632 0.00247 0.00192 0.00438 2.81644 R15 2.53101 0.00388 -0.00179 0.00707 0.00528 2.53629 R16 2.53791 0.00144 -0.00182 0.00446 0.00264 2.54055 R17 2.03938 0.00151 0.00202 0.00183 0.00385 2.04322 R18 2.03927 0.00041 0.00235 -0.00080 0.00155 2.04083 R19 2.02979 0.00293 0.00363 0.00314 0.00677 2.03656 R20 2.03006 0.00273 0.00374 0.00266 0.00640 2.03646 A1 2.11621 -0.01073 -0.01623 -0.00444 -0.02045 2.09576 A2 2.04760 0.01304 0.00690 0.03345 0.03999 2.08759 A3 2.11734 -0.00254 0.00938 -0.03139 -0.02263 2.09471 A4 2.08379 -0.00131 -0.01164 0.02356 0.01092 2.09471 A5 2.06194 0.00985 -0.01733 0.06737 0.05054 2.11248 A6 2.07052 -0.00579 -0.01444 0.00431 -0.01229 2.05823 A7 2.11437 -0.00443 -0.02200 0.01539 -0.00394 2.11043 A8 1.73927 0.00319 0.02766 -0.05003 -0.02166 1.71761 A9 2.01204 0.01138 -0.02152 0.07620 0.05789 2.06993 A10 1.62861 0.00296 0.02813 -0.05479 -0.02820 1.60042 A11 2.07921 -0.00356 -0.01233 -0.00029 -0.00950 2.06971 A12 1.71554 -0.01519 0.03747 -0.11834 -0.08177 1.63377 A13 2.06621 -0.00246 -0.00657 0.00775 0.00181 2.06803 A14 2.15359 -0.00838 0.00274 -0.04114 -0.03894 2.11465 A15 2.06175 0.01073 0.00419 0.03029 0.03353 2.09527 A16 2.13745 0.02806 -0.04250 0.10357 0.06107 2.19852 A17 1.93594 0.01561 0.01331 0.04348 0.05495 1.99089 A18 2.03349 -0.00627 -0.01655 0.00014 -0.01642 2.01707 A19 2.08858 0.00502 0.00727 0.00648 0.01363 2.10221 A20 2.15802 0.00129 0.00982 -0.00641 0.00362 2.16164 A21 2.00419 0.00323 -0.00284 0.01356 0.01222 2.01641 A22 2.14238 -0.00267 -0.00615 -0.00226 -0.00913 2.13325 A23 2.13661 -0.00057 0.00893 -0.01136 -0.00325 2.13336 A24 2.14332 0.00166 -0.00263 0.00884 0.00621 2.14953 A25 2.16788 -0.00153 -0.00888 0.00179 -0.00709 2.16079 A26 1.97190 -0.00012 0.01151 -0.01059 0.00092 1.97281 A27 2.15962 -0.00009 -0.00598 0.00524 -0.00074 2.15888 A28 2.15571 -0.00030 -0.00636 0.00428 -0.00208 2.15363 A29 1.96778 0.00039 0.01234 -0.00953 0.00281 1.97059 D1 3.03149 -0.00180 0.02004 -0.08481 -0.06798 2.96351 D2 -0.49990 0.00455 -0.06336 0.18118 0.11624 -0.38365 D3 -0.04249 0.00195 0.01890 -0.04405 -0.02705 -0.06955 D4 2.70931 0.00830 -0.06451 0.22194 0.15717 2.86648 D5 -0.00258 0.00387 0.00392 -0.00433 -0.00113 -0.00371 D6 -3.08156 0.00561 -0.00634 0.05394 0.04595 -3.03561 D7 3.06869 0.00055 0.00496 -0.04416 -0.03980 3.02889 D8 -0.01029 0.00229 -0.00530 0.01410 0.00729 -0.00300 D9 0.37257 -0.00311 0.05766 -0.17402 -0.11751 0.25507 D10 -2.76579 -0.00269 0.05061 -0.15102 -0.10177 -2.86757 D11 3.12739 0.00418 -0.02390 0.09414 0.06787 -3.08792 D12 -0.01098 0.00460 -0.03096 0.11714 0.08361 0.07263 D13 -2.97487 0.00315 -0.03213 0.08906 0.05571 -2.91917 D14 0.10745 0.00083 -0.02244 0.03135 0.00654 0.11399 D15 -1.23196 0.00752 0.01076 -0.00462 0.00737 -1.22459 D16 1.85036 0.00521 0.02045 -0.06234 -0.04180 1.80856 D17 0.58341 -0.00483 0.06035 -0.14416 -0.08352 0.49989 D18 -2.61746 -0.00715 0.07004 -0.20188 -0.13269 -2.75014 D19 0.76651 0.01055 0.04239 0.07144 0.11424 0.88075 D20 2.90223 0.00725 0.03593 0.06542 0.10089 3.00311 D21 -1.28518 0.00191 0.04184 0.03615 0.07827 -1.20691 D22 -0.67299 0.00339 -0.06145 0.13378 0.07177 -0.60122 D23 2.38720 0.00409 -0.05206 0.13626 0.08364 2.47084 D24 2.87636 -0.00410 0.03364 -0.09793 -0.06508 2.81128 D25 -0.34663 -0.00340 0.04303 -0.09545 -0.05321 -0.39984 D26 1.15694 0.00216 -0.01795 0.03539 0.01534 1.17228 D27 -2.06605 0.00286 -0.00855 0.03787 0.02721 -2.03884 D28 -1.93273 0.00593 0.06293 -0.02592 0.03701 -1.89572 D29 0.19278 0.00194 0.00560 0.02398 0.02758 0.22036 D30 -2.95203 0.00152 0.01287 0.00108 0.01183 -2.94020 D31 -2.86385 0.00104 -0.00409 0.02072 0.01479 -2.84906 D32 0.27453 0.00062 0.00318 -0.00218 -0.00096 0.27357 D33 -3.03517 -0.00039 -0.00804 0.00153 -0.00628 -3.04145 D34 0.09070 -0.00001 -0.00718 0.00468 -0.00227 0.08842 D35 0.01892 0.00001 0.00135 0.00457 0.00570 0.02461 D36 -3.13841 0.00039 0.00221 0.00772 0.00971 -3.12870 D37 3.13985 -0.00058 0.00778 -0.02237 -0.01452 3.12533 D38 0.01280 -0.00059 0.00636 -0.02051 -0.01408 -0.00128 D39 0.00173 -0.00013 0.00000 0.00231 0.00223 0.00396 D40 -3.12533 -0.00015 -0.00142 0.00417 0.00268 -3.12264 Item Value Threshold Converged? Maximum Force 0.067906 0.000450 NO RMS Force 0.012717 0.000300 NO Maximum Displacement 0.604144 0.001800 NO RMS Displacement 0.117167 0.001200 NO Predicted change in Energy=-2.291156D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627291 -0.269007 1.724001 2 6 0 -0.172208 0.907689 1.135998 3 6 0 0.573574 -1.547218 0.049339 4 6 0 -0.252838 -1.526624 1.181617 5 1 0 -1.353671 -0.219528 2.539433 6 1 0 -0.674244 -2.451804 1.564412 7 1 0 0.719307 -2.466220 -0.522349 8 1 0 -0.587197 1.866349 1.443635 9 16 0 -1.440322 0.382493 -0.886505 10 8 0 -2.813492 0.491195 -0.495554 11 8 0 -0.758001 -0.846895 -1.301496 12 6 0 1.521934 -0.419953 -0.160905 13 6 0 1.041014 0.917464 0.287766 14 6 0 2.751879 -0.647620 -0.647491 15 1 0 3.505827 0.122603 -0.733345 16 1 0 3.095742 -1.614809 -0.983072 17 6 0 1.679391 2.055118 -0.037248 18 1 0 2.571805 2.088535 -0.640507 19 1 0 1.358048 3.030053 0.290721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391928 0.000000 3 C 2.424952 2.786322 0.000000 4 C 1.419858 2.436076 1.401940 0.000000 5 H 1.093163 2.153161 3.417250 2.182658 0.000000 6 H 2.189127 3.423708 2.161197 1.086311 2.528902 7 H 3.418649 3.863701 1.092077 2.175180 4.326589 8 H 2.154056 1.088983 3.865732 3.419461 2.477729 9 S 2.810731 2.444271 2.942000 3.054828 3.479510 10 O 3.206837 3.132381 3.990520 3.666258 3.441999 11 O 3.082965 3.059918 2.021955 2.623561 3.937150 12 C 2.862660 2.512909 1.488057 2.485338 3.949823 13 C 2.500746 1.480372 2.519922 2.906302 3.478113 14 C 4.145614 3.761663 2.457613 3.625826 5.214910 15 H 4.824373 4.199851 3.463958 4.529304 5.868803 16 H 4.795874 4.640362 2.726128 3.988314 5.843982 17 C 3.718109 2.474170 3.769237 4.248296 4.583968 18 H 4.624189 3.475626 4.205652 4.936408 5.554146 19 H 4.108487 2.749656 4.650277 4.914464 4.792693 6 7 8 9 10 6 H 0.000000 7 H 2.509335 0.000000 8 H 4.320719 4.933883 0.000000 9 S 3.824540 3.593296 2.891228 0.000000 10 O 4.181039 4.607352 3.256976 1.431871 0.000000 11 O 3.285753 2.326311 3.863497 1.466007 2.581680 12 C 3.453742 2.227568 3.500022 3.153629 4.442758 13 C 3.990477 3.494153 2.210765 2.796808 3.956325 14 C 4.459362 2.730259 4.673571 4.323518 5.682723 15 H 5.420355 3.809360 4.953053 4.955340 6.334524 16 H 4.626341 2.566050 5.618844 4.957259 6.292216 17 C 5.330784 4.647535 2.714050 3.640263 4.779319 18 H 6.001098 4.918486 3.791082 4.366722 5.619068 19 H 5.983582 5.592682 2.543107 4.028189 4.946289 11 12 13 14 15 11 O 0.000000 12 C 2.584827 0.000000 13 C 2.979123 1.490394 0.000000 14 C 3.575848 1.342149 2.500251 0.000000 15 H 4.409417 2.134921 2.783842 1.081227 0.000000 16 H 3.942388 2.140213 3.499907 1.079959 1.802536 17 C 3.995107 2.483155 1.344401 2.971097 2.748642 18 H 4.487902 2.761297 2.139256 2.742083 2.178509 19 H 4.695056 3.483298 2.136247 4.043301 3.756984 16 17 18 19 16 H 0.000000 17 C 4.045862 0.000000 18 H 3.755878 1.077702 0.000000 19 H 5.120241 1.077647 1.796343 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 -0.495585 -0.375625 1.782034 2 6 0 -0.087318 0.837942 1.236109 3 6 0 0.646641 -1.543679 -0.009993 4 6 0 -0.126516 -1.596575 1.158281 5 1 0 -1.184011 -0.381550 2.631175 6 1 0 -0.514729 -2.547835 1.511080 7 1 0 0.780450 -2.429244 -0.634896 8 1 0 -0.502961 1.771691 1.611926 9 16 0 -1.439373 0.393988 -0.751180 10 8 0 -2.794476 0.457046 -0.292952 11 8 0 -0.757346 -0.799626 -1.260396 12 6 0 1.565929 -0.389756 -0.204114 13 6 0 1.084883 0.913721 0.335163 14 6 0 2.775455 -0.569336 -0.757432 15 1 0 3.512096 0.218093 -0.837234 16 1 0 3.118898 -1.511481 -1.158332 17 6 0 1.689066 2.078181 0.041210 18 1 0 2.551845 2.159047 -0.599504 19 1 0 1.367638 3.028869 0.433895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5417112 0.9145413 0.8428470 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 345.4902460435 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 PreOpt TS PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993240 -0.109286 0.020755 -0.033169 Ang= -13.33 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) = 0.823115576731E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-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 0.006454868 0.016084514 -0.007184049 2 6 -0.003391563 -0.016102350 0.000659185 3 6 -0.006403593 -0.001789814 0.024049891 4 6 0.015762943 -0.002472824 -0.019937723 5 1 0.000187560 -0.001624239 -0.001563379 6 1 -0.001979583 0.002315468 -0.000661373 7 1 0.000790496 0.002010441 0.000600096 8 1 0.002809388 0.000011897 0.000632783 9 16 -0.005084253 -0.007282019 -0.005062784 10 8 0.004683793 0.002154034 0.000170510 11 8 -0.002265652 0.010222851 0.004258782 12 6 -0.003133707 -0.002850410 -0.000644672 13 6 -0.001613249 0.000253779 0.002611009 14 6 -0.002884681 0.001360546 0.000762016 15 1 -0.000047238 0.000048562 -0.000769536 16 1 -0.000379150 -0.000336749 0.000367307 17 6 -0.003494683 -0.002486417 0.002079231 18 1 0.000375792 -0.000137208 -0.000714096 19 1 -0.000387489 0.000619937 0.000346802 ------------------------------------------------------------------- Cartesian Forces: Max 0.024049891 RMS 0.006280844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025526772 RMS 0.004040690 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.65D-02 DEPred=-2.29D-02 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 4.93D-01 DXNew= 8.4853D-01 1.4782D+00 Trust test= 7.22D-01 RLast= 4.93D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.00790 0.00894 0.01226 0.01375 Eigenvalues --- 0.01507 0.01714 0.02009 0.02241 0.02873 Eigenvalues --- 0.02874 0.02918 0.02921 0.03156 0.03728 Eigenvalues --- 0.11633 0.13782 0.15169 0.15648 0.15837 Eigenvalues --- 0.15996 0.16000 0.16000 0.16013 0.16353 Eigenvalues --- 0.20763 0.21612 0.22670 0.24089 0.24917 Eigenvalues --- 0.25079 0.29354 0.30544 0.31448 0.32545 Eigenvalues --- 0.34325 0.34695 0.34791 0.35249 0.35251 Eigenvalues --- 0.35269 0.35315 0.35402 0.35488 0.49115 Eigenvalues --- 0.56931 0.57497 0.59622 0.806291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.37935982D-03 EMin= 3.27121007D-03 Quartic linear search produced a step of -0.10183. Iteration 1 RMS(Cart)= 0.11020273 RMS(Int)= 0.01175004 Iteration 2 RMS(Cart)= 0.02597486 RMS(Int)= 0.00205744 Iteration 3 RMS(Cart)= 0.00061181 RMS(Int)= 0.00200777 Iteration 4 RMS(Cart)= 0.00000429 RMS(Int)= 0.00200777 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00200777 Iteration 1 RMS(Cart)= 0.00092303 RMS(Int)= 0.00021093 Iteration 2 RMS(Cart)= 0.00009784 RMS(Int)= 0.00022070 Iteration 3 RMS(Cart)= 0.00001037 RMS(Int)= 0.00022282 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00022306 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00022308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63036 -0.01860 -0.00850 -0.04621 -0.05446 2.57590 R2 2.68314 -0.00129 0.00052 0.00958 0.00944 2.69259 R3 2.06578 -0.00136 -0.00078 0.00176 0.00099 2.06676 R4 2.05788 -0.00088 -0.00133 0.00093 -0.00040 2.05748 R5 4.61900 0.00032 0.00000 0.00000 0.00000 4.61900 R6 2.79750 -0.00896 -0.00827 -0.00790 -0.01705 2.78045 R7 2.64928 -0.02553 -0.01236 -0.06405 -0.07729 2.57199 R8 2.06373 -0.00190 -0.00047 -0.00376 -0.00423 2.05949 R9 3.82094 0.00368 0.00000 0.00000 0.00000 3.82094 R10 2.81202 -0.00607 -0.00417 -0.00659 -0.01113 2.80089 R11 2.05283 -0.00144 -0.00107 0.00091 -0.00016 2.05267 R12 2.70584 -0.00428 -0.00151 -0.01094 -0.01246 2.69339 R13 2.77035 -0.00544 -0.01434 -0.02847 -0.04216 2.72819 R14 2.81644 -0.00321 -0.00045 -0.01380 -0.01524 2.80120 R15 2.53629 -0.00335 -0.00054 -0.00032 -0.00086 2.53543 R16 2.54055 -0.00377 -0.00027 -0.00195 -0.00222 2.53833 R17 2.04322 0.00006 -0.00039 0.00101 0.00061 2.04384 R18 2.04083 0.00007 -0.00016 -0.00053 -0.00069 2.04014 R19 2.03656 0.00071 -0.00069 0.00265 0.00196 2.03852 R20 2.03646 0.00078 -0.00065 0.00257 0.00192 2.03838 A1 2.09576 0.00093 0.00208 -0.00086 0.00083 2.09659 A2 2.08759 0.00102 -0.00407 0.02313 0.01879 2.10638 A3 2.09471 -0.00204 0.00230 -0.02633 -0.02407 2.07065 A4 2.09471 0.00120 -0.00111 0.00068 -0.00034 2.09437 A5 2.11248 0.00067 -0.00515 0.02181 0.01772 2.13019 A6 2.05823 -0.00195 0.00125 -0.02149 -0.01991 2.03833 A7 2.11043 -0.00059 0.00040 0.00410 0.00359 2.11401 A8 1.71761 -0.00098 0.00221 -0.01761 -0.01877 1.69884 A9 2.06993 0.00230 -0.00589 0.03699 0.03300 2.10294 A10 1.60042 0.00211 0.00287 -0.00745 0.00017 1.60059 A11 2.06971 -0.00123 0.00097 -0.02162 -0.02227 2.04744 A12 1.63377 -0.00304 0.00833 -0.04825 -0.04277 1.59100 A13 2.06803 0.00058 -0.00018 -0.00507 -0.00690 2.06113 A14 2.11465 -0.00217 0.00397 -0.02634 -0.02223 2.09242 A15 2.09527 0.00148 -0.00341 0.02675 0.02393 2.11920 A16 2.19852 0.00732 -0.00622 0.07675 0.07053 2.26904 A17 1.99089 0.00745 -0.00560 0.07294 0.05314 2.04404 A18 2.01707 -0.00180 0.00167 -0.00463 -0.00394 2.01313 A19 2.10221 0.00056 -0.00139 0.00577 0.00475 2.10696 A20 2.16164 0.00126 -0.00037 -0.00016 0.00006 2.16170 A21 2.01641 -0.00189 -0.00124 -0.00825 -0.00999 2.00643 A22 2.13325 -0.00183 0.00093 -0.00051 0.00060 2.13385 A23 2.13336 0.00373 0.00033 0.00904 0.00955 2.14291 A24 2.14953 0.00069 -0.00063 0.00830 0.00765 2.15718 A25 2.16079 -0.00091 0.00072 -0.00353 -0.00283 2.15796 A26 1.97281 0.00022 -0.00009 -0.00466 -0.00478 1.96804 A27 2.15888 -0.00011 0.00008 0.00273 0.00280 2.16168 A28 2.15363 -0.00015 0.00021 0.00149 0.00170 2.15533 A29 1.97059 0.00027 -0.00029 -0.00413 -0.00443 1.96616 D1 2.96351 0.00039 0.00692 0.03039 0.03719 3.00070 D2 -0.38365 -0.00028 -0.01184 0.03357 0.02068 -0.36298 D3 -0.06955 0.00150 0.00276 0.07495 0.07882 0.00927 D4 2.86648 0.00083 -0.01601 0.07813 0.06230 2.92878 D5 -0.00371 0.00080 0.00012 0.00990 0.01077 0.00706 D6 -3.03561 0.00182 -0.00468 0.05679 0.05356 -2.98206 D7 3.02889 -0.00012 0.00405 -0.03174 -0.02736 3.00153 D8 -0.00300 0.00090 -0.00074 0.01515 0.01542 0.01242 D9 0.25507 -0.00053 0.01197 -0.02858 -0.01511 0.23996 D10 -2.86757 -0.00105 0.01036 -0.04449 -0.03346 -2.90103 D11 -3.08792 -0.00083 -0.00691 -0.02306 -0.02906 -3.11698 D12 0.07263 -0.00136 -0.00851 -0.03897 -0.04741 0.02522 D13 -2.91917 0.00091 -0.00567 0.02343 0.02006 -2.89911 D14 0.11399 -0.00034 -0.00067 -0.02634 -0.02644 0.08754 D15 -1.22459 0.00267 -0.00075 0.00455 0.00934 -1.21525 D16 1.80856 0.00142 0.00426 -0.04522 -0.03716 1.77140 D17 0.49989 -0.00089 0.00851 -0.05301 -0.04474 0.45515 D18 -2.75014 -0.00214 0.01351 -0.10278 -0.09124 -2.84139 D19 0.88075 0.00209 -0.01163 0.25526 0.24386 1.12462 D20 3.00311 0.00177 -0.01027 0.25579 0.24528 -3.03479 D21 -1.20691 0.00051 -0.00797 0.23011 0.22057 -0.98634 D22 -0.60122 0.00126 -0.00731 0.05652 0.04949 -0.55173 D23 2.47084 0.00146 -0.00852 0.07153 0.06440 2.53524 D24 2.81128 -0.00058 0.00663 -0.02198 -0.01665 2.79464 D25 -0.39984 -0.00039 0.00542 -0.00697 -0.00174 -0.40158 D26 1.17228 -0.00120 -0.00156 0.01527 0.00759 1.17986 D27 -2.03884 -0.00100 -0.00277 0.03028 0.02249 -2.01635 D28 -1.89572 0.00214 -0.00377 0.07248 0.06871 -1.82701 D29 0.22036 -0.00124 -0.00281 -0.02158 -0.02500 0.19536 D30 -2.94020 -0.00078 -0.00120 -0.00578 -0.00665 -2.94685 D31 -2.84906 -0.00140 -0.00151 -0.03742 -0.04063 -2.88969 D32 0.27357 -0.00095 0.00010 -0.02162 -0.02228 0.25129 D33 -3.04145 -0.00067 0.00064 -0.02449 -0.02442 -3.06587 D34 0.08842 -0.00028 0.00023 -0.01208 -0.01242 0.07600 D35 0.02461 -0.00059 -0.00058 -0.00833 -0.00834 0.01627 D36 -3.12870 -0.00020 -0.00099 0.00407 0.00366 -3.12504 D37 3.12533 0.00055 0.00148 0.01480 0.01682 -3.14104 D38 -0.00128 0.00025 0.00143 0.00606 0.00803 0.00676 D39 0.00396 0.00006 -0.00023 -0.00198 -0.00275 0.00121 D40 -3.12264 -0.00024 -0.00027 -0.01072 -0.01154 -3.13418 Item Value Threshold Converged? Maximum Force 0.025500 0.000450 NO RMS Force 0.004067 0.000300 NO Maximum Displacement 0.749690 0.001800 NO RMS Displacement 0.133351 0.001200 NO Predicted change in Energy=-4.602643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625732 -0.312241 1.744079 2 6 0 -0.198671 0.841223 1.156538 3 6 0 0.601400 -1.583816 0.135857 4 6 0 -0.220614 -1.574002 1.220579 5 1 0 -1.388038 -0.290295 2.528015 6 1 0 -0.676733 -2.486478 1.593711 7 1 0 0.762988 -2.494697 -0.440277 8 1 0 -0.610770 1.798124 1.472671 9 16 0 -1.241136 0.442746 -1.018075 10 8 0 -2.503909 0.887914 -0.529557 11 8 0 -0.740960 -0.897646 -1.211564 12 6 0 1.503207 -0.439099 -0.134686 13 6 0 0.995703 0.884610 0.298366 14 6 0 2.715489 -0.634477 -0.675371 15 1 0 3.436491 0.156759 -0.829826 16 1 0 3.075983 -1.597875 -1.003145 17 6 0 1.578333 2.040133 -0.061591 18 1 0 2.453392 2.101931 -0.689390 19 1 0 1.222832 3.009008 0.252115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363109 0.000000 3 C 2.389380 2.750040 0.000000 4 C 1.424856 2.416174 1.361039 0.000000 5 H 1.093685 2.139129 3.369492 2.172595 0.000000 6 H 2.180027 3.390171 2.138635 1.086224 2.490401 7 H 3.385716 3.821383 1.089838 2.138597 4.277506 8 H 2.127799 1.088773 3.833269 3.403970 2.465642 9 S 2.928861 2.444271 2.972112 3.181244 3.624042 10 O 3.183920 2.856435 4.024323 3.786482 3.461515 11 O 3.015262 2.987583 2.021955 2.577506 3.843440 12 C 2.842223 2.490556 1.482169 2.469071 3.933372 13 C 2.480240 1.471350 2.504997 2.893903 3.468999 14 C 4.137793 3.745118 2.455342 3.619121 5.217190 15 H 4.831832 4.198635 3.464085 4.535870 5.895000 16 H 4.785686 4.619176 2.724167 3.976566 5.840063 17 C 3.694863 2.465556 3.758509 4.235817 4.575621 18 H 4.607712 3.468469 4.206619 4.930596 5.552569 19 H 4.083362 2.745532 4.636133 4.901576 4.783488 6 7 8 9 10 6 H 0.000000 7 H 2.491981 0.000000 8 H 4.286820 4.896417 0.000000 9 S 3.964887 3.602629 2.904863 0.000000 10 O 4.385586 4.703472 2.901961 1.425280 0.000000 11 O 3.224605 2.325363 3.806474 1.443699 2.600260 12 C 3.454165 2.206081 3.472414 3.014870 4.239560 13 C 3.979848 3.466910 2.189579 2.632814 3.596214 14 C 4.481719 2.707018 4.647110 4.114941 5.438847 15 H 5.457000 3.785444 4.937194 4.690140 5.992754 16 H 4.649318 2.543827 5.590584 4.775131 6.126878 17 C 5.321237 4.623081 2.684157 3.378744 4.267471 18 H 6.005309 4.903929 3.762432 4.063307 5.106292 19 H 5.967294 5.566115 2.513581 3.777594 4.358744 11 12 13 14 15 11 O 0.000000 12 C 2.531050 0.000000 13 C 2.910725 1.482329 0.000000 14 C 3.507677 1.341693 2.492680 0.000000 15 H 4.325343 2.139125 2.785683 1.081552 0.000000 16 H 3.886233 2.137898 3.490591 1.079596 1.799652 17 C 3.915623 2.481447 1.343228 2.970419 2.755001 18 H 4.412937 2.769004 2.140652 2.748968 2.184010 19 H 4.610941 3.481044 2.137006 4.045151 3.769112 16 17 18 19 16 H 0.000000 17 C 4.045316 0.000000 18 H 3.764921 1.078739 0.000000 19 H 5.121838 1.078662 1.795411 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 -0.483559 -0.837256 1.683352 2 6 0 -0.251271 0.470510 1.376995 3 6 0 0.821559 -1.509021 -0.201995 4 6 0 0.063996 -1.870601 0.869352 5 1 0 -1.199492 -1.108941 2.464232 6 1 0 -0.241543 -2.901307 1.024836 7 1 0 1.077033 -2.228405 -0.979791 8 1 0 -0.774476 1.257496 1.917674 9 16 0 -1.341105 0.436726 -0.810603 10 8 0 -2.625941 0.567004 -0.207572 11 8 0 -0.671396 -0.734543 -1.324300 12 6 0 1.541188 -0.213307 -0.211198 13 6 0 0.879079 0.885508 0.531444 14 6 0 2.738852 -0.098674 -0.805000 15 1 0 3.334564 0.803730 -0.781543 16 1 0 3.211307 -0.896783 -1.357572 17 6 0 1.276859 2.165489 0.443811 18 1 0 2.100914 2.498186 -0.167682 19 1 0 0.807849 2.972848 0.983916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4687204 0.9924005 0.8961457 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 348.5462555150 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 PreOpt TS PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994392 -0.094493 0.014215 -0.045324 Ang= -12.14 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) = 0.834568789634E-02 A.U. after 17 cycles NFock= 16 Conv=0.55D-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 -0.006622903 0.001422639 0.004627285 2 6 0.005970759 0.008499961 0.004574434 3 6 0.013875869 -0.009904805 -0.001276512 4 6 -0.004451219 -0.005608762 0.005376435 5 1 0.000591491 -0.000318150 0.000075823 6 1 -0.001157937 0.000255758 0.000485761 7 1 0.002085187 -0.001382531 -0.000770718 8 1 -0.000159010 0.002263237 0.000369816 9 16 -0.010644942 0.001085379 0.002512341 10 8 -0.001868505 0.000674083 -0.004898568 11 8 -0.004379843 0.001088030 -0.010478447 12 6 0.005927620 -0.002669791 -0.001867548 13 6 0.003745650 0.004259479 -0.000133909 14 6 -0.001563597 0.000858873 -0.000388409 15 1 -0.000529430 0.000040691 -0.000049438 16 1 -0.000095360 -0.000724049 0.000505993 17 6 -0.000690378 0.000368270 0.000710532 18 1 0.000188541 -0.000406495 0.000017655 19 1 -0.000221996 0.000198186 0.000607474 ------------------------------------------------------------------- Cartesian Forces: Max 0.013875869 RMS 0.004073554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012094742 RMS 0.003790394 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 1.15D-04 DEPred=-4.60D-03 R=-2.49D-02 Trust test=-2.49D-02 RLast= 4.94D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51075. Iteration 1 RMS(Cart)= 0.06920760 RMS(Int)= 0.00330087 Iteration 2 RMS(Cart)= 0.00320551 RMS(Int)= 0.00050557 Iteration 3 RMS(Cart)= 0.00001963 RMS(Int)= 0.00050549 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050549 Iteration 1 RMS(Cart)= 0.00022840 RMS(Int)= 0.00005230 Iteration 2 RMS(Cart)= 0.00002388 RMS(Int)= 0.00005469 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00005520 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00005526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57590 0.00984 0.02782 0.00000 0.02781 2.60371 R2 2.69259 0.00981 -0.00482 0.00000 -0.00462 2.68796 R3 2.06676 -0.00036 -0.00050 0.00000 -0.00050 2.06626 R4 2.05748 0.00216 0.00020 0.00000 0.00020 2.05768 R5 4.61900 0.01055 0.00000 0.00000 0.00000 4.61900 R6 2.78045 0.00132 0.00871 0.00000 0.00887 2.78932 R7 2.57199 0.01068 0.03948 0.00000 0.03968 2.61167 R8 2.05949 0.00187 0.00216 0.00000 0.00216 2.06166 R9 3.82094 0.01209 0.00000 0.00000 0.00000 3.82094 R10 2.80089 0.00468 0.00568 0.00000 0.00581 2.80671 R11 2.05267 0.00044 0.00008 0.00000 0.00008 2.05275 R12 2.69339 0.00019 0.00636 0.00000 0.00636 2.69975 R13 2.72819 0.00695 0.02153 0.00000 0.02133 2.74953 R14 2.80120 0.00414 0.00778 0.00000 0.00800 2.80920 R15 2.53543 -0.00203 0.00044 0.00000 0.00044 2.53587 R16 2.53833 -0.00053 0.00113 0.00000 0.00113 2.53947 R17 2.04384 -0.00032 -0.00031 0.00000 -0.00031 2.04352 R18 2.04014 0.00046 0.00035 0.00000 0.00035 2.04049 R19 2.03852 0.00012 -0.00100 0.00000 -0.00100 2.03752 R20 2.03838 0.00043 -0.00098 0.00000 -0.00098 2.03740 A1 2.09659 0.00124 -0.00043 0.00000 -0.00028 2.09631 A2 2.10638 -0.00011 -0.00960 0.00000 -0.00955 2.09684 A3 2.07065 -0.00089 0.01229 0.00000 0.01230 2.08294 A4 2.09437 0.00066 0.00018 0.00000 0.00028 2.09464 A5 2.13019 -0.00013 -0.00905 0.00000 -0.00917 2.12102 A6 2.03833 -0.00063 0.01017 0.00000 0.01023 2.04856 A7 2.11401 0.00437 -0.00183 0.00000 -0.00147 2.11254 A8 1.69884 -0.00870 0.00959 0.00000 0.01032 1.70915 A9 2.10294 -0.00083 -0.01686 0.00000 -0.01726 2.08568 A10 1.60059 0.00190 -0.00009 0.00000 -0.00125 1.59934 A11 2.04744 -0.00347 0.01138 0.00000 0.01183 2.05927 A12 1.59100 0.00657 0.02185 0.00000 0.02257 1.61357 A13 2.06113 -0.00331 0.00352 0.00000 0.00390 2.06503 A14 2.09242 0.00080 0.01135 0.00000 0.01134 2.10376 A15 2.11920 0.00248 -0.01222 0.00000 -0.01232 2.10688 A16 2.26904 0.00175 -0.03602 0.00000 -0.03602 2.23302 A17 2.04404 0.00426 -0.02714 0.00000 -0.02357 2.02047 A18 2.01313 0.00343 0.00201 0.00000 0.00234 2.01547 A19 2.10696 -0.00229 -0.00242 0.00000 -0.00255 2.10441 A20 2.16170 -0.00112 -0.00003 0.00000 -0.00023 2.16148 A21 2.00643 0.00008 0.00510 0.00000 0.00520 2.01163 A22 2.13385 -0.00164 -0.00031 0.00000 -0.00034 2.13351 A23 2.14291 0.00155 -0.00488 0.00000 -0.00491 2.13800 A24 2.15718 -0.00011 -0.00391 0.00000 -0.00390 2.15328 A25 2.15796 -0.00048 0.00144 0.00000 0.00145 2.15941 A26 1.96804 0.00060 0.00244 0.00000 0.00244 1.97048 A27 2.16168 -0.00029 -0.00143 0.00000 -0.00143 2.16025 A28 2.15533 -0.00025 -0.00087 0.00000 -0.00086 2.15447 A29 1.96616 0.00054 0.00226 0.00000 0.00226 1.96843 D1 3.00070 0.00159 -0.01900 0.00000 -0.01889 2.98181 D2 -0.36298 0.00095 -0.01056 0.00000 -0.01026 -0.37324 D3 0.00927 -0.00024 -0.04026 0.00000 -0.04051 -0.03123 D4 2.92878 -0.00088 -0.03182 0.00000 -0.03188 2.89690 D5 0.00706 -0.00196 -0.00550 0.00000 -0.00570 0.00135 D6 -2.98206 -0.00198 -0.02735 0.00000 -0.02770 -3.00976 D7 3.00153 -0.00010 0.01398 0.00000 0.01389 3.01542 D8 0.01242 -0.00012 -0.00788 0.00000 -0.00811 0.00431 D9 0.23996 0.00139 0.00772 0.00000 0.00737 0.24733 D10 -2.90103 0.00046 0.01709 0.00000 0.01695 -2.88408 D11 -3.11698 0.00093 0.01484 0.00000 0.01466 -3.10232 D12 0.02522 -0.00001 0.02422 0.00000 0.02423 0.04945 D13 -2.89911 -0.00020 -0.01024 0.00000 -0.01085 -2.90996 D14 0.08754 -0.00034 0.01351 0.00000 0.01337 0.10091 D15 -1.21525 -0.00249 -0.00477 0.00000 -0.00621 -1.22146 D16 1.77140 -0.00264 0.01898 0.00000 0.01801 1.78941 D17 0.45515 -0.00018 0.02285 0.00000 0.02292 0.47807 D18 -2.84139 -0.00032 0.04660 0.00000 0.04714 -2.79425 D19 1.12462 -0.00894 -0.12455 0.00000 -0.12480 0.99981 D20 -3.03479 -0.00517 -0.12528 0.00000 -0.12531 3.12308 D21 -0.98634 -0.00828 -0.11266 0.00000 -0.11240 -1.09874 D22 -0.55173 0.00102 -0.02528 0.00000 -0.02538 -0.57711 D23 2.53524 0.00142 -0.03289 0.00000 -0.03325 2.50199 D24 2.79464 0.00012 0.00850 0.00000 0.00881 2.80345 D25 -0.40158 0.00052 0.00089 0.00000 0.00094 -0.40064 D26 1.17986 -0.00528 -0.00387 0.00000 -0.00233 1.17754 D27 -2.01635 -0.00488 -0.01149 0.00000 -0.01020 -2.02655 D28 -1.82701 -0.01082 -0.03509 0.00000 -0.03509 -1.86210 D29 0.19536 -0.00200 0.01277 0.00000 0.01295 0.20831 D30 -2.94685 -0.00106 0.00340 0.00000 0.00335 -2.94350 D31 -2.88969 -0.00238 0.02075 0.00000 0.02119 -2.86850 D32 0.25129 -0.00144 0.01138 0.00000 0.01159 0.26288 D33 -3.06587 -0.00050 0.01247 0.00000 0.01261 -3.05326 D34 0.07600 -0.00075 0.00635 0.00000 0.00648 0.08248 D35 0.01627 0.00007 0.00426 0.00000 0.00412 0.02040 D36 -3.12504 -0.00018 -0.00187 0.00000 -0.00200 -3.12705 D37 -3.14104 0.00038 -0.00859 0.00000 -0.00872 3.13342 D38 0.00676 0.00080 -0.00410 0.00000 -0.00424 0.00252 D39 0.00121 -0.00063 0.00141 0.00000 0.00154 0.00275 D40 -3.13418 -0.00020 0.00589 0.00000 0.00602 -3.12816 Item Value Threshold Converged? Maximum Force 0.010816 0.000450 NO RMS Force 0.003426 0.000300 NO Maximum Displacement 0.379244 0.001800 NO RMS Displacement 0.069086 0.001200 NO Predicted change in Energy=-1.695563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626072 -0.290397 1.733904 2 6 0 -0.184665 0.875057 1.146295 3 6 0 0.587829 -1.566260 0.091688 4 6 0 -0.236677 -1.550291 1.200720 5 1 0 -1.370314 -0.254123 2.534123 6 1 0 -0.675091 -2.469178 1.579429 7 1 0 0.741685 -2.481524 -0.481776 8 1 0 -0.598171 1.832858 1.458209 9 16 0 -1.344706 0.416433 -0.955711 10 8 0 -2.674551 0.687227 -0.509378 11 8 0 -0.748617 -0.875648 -1.259338 12 6 0 1.513461 -0.429711 -0.147940 13 6 0 1.019483 0.901226 0.293038 14 6 0 2.735422 -0.641031 -0.660698 15 1 0 3.473728 0.140045 -0.779944 16 1 0 3.087654 -1.606343 -0.992413 17 6 0 1.630875 2.047952 -0.049145 18 1 0 2.515042 2.095364 -0.664398 19 1 0 1.292944 3.020167 0.271784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377826 0.000000 3 C 2.407957 2.769291 0.000000 4 C 1.422409 2.426516 1.382034 0.000000 5 H 1.093418 2.146363 3.394336 2.177877 0.000000 6 H 2.184800 3.407642 2.150256 1.086269 2.510228 7 H 3.403092 3.843875 1.090981 2.157586 4.303196 8 H 2.141261 1.088880 3.850711 3.412136 2.471697 9 S 2.872293 2.444271 2.960204 3.121846 3.553764 10 O 3.191290 2.996009 4.010313 3.724802 3.442394 11 O 3.052381 3.028214 2.021955 2.601751 3.893989 12 C 2.852779 2.502219 1.485247 2.477411 3.942138 13 C 2.490765 1.476044 2.513036 2.900303 3.473963 14 C 4.142065 3.753752 2.456478 3.622844 5.216670 15 H 4.828362 4.199344 3.464048 4.532921 5.882445 16 H 4.791271 4.630279 2.725069 3.982982 5.842810 17 C 3.706879 2.470010 3.764347 4.242318 4.580389 18 H 4.616308 3.472201 4.206341 4.933703 5.553973 19 H 4.096370 2.747653 4.643805 4.908334 4.788747 6 7 8 9 10 6 H 0.000000 7 H 2.501194 0.000000 8 H 4.304430 4.916568 0.000000 9 S 3.898982 3.602193 2.896650 0.000000 10 O 4.280636 4.659658 3.081432 1.428646 0.000000 11 O 3.256277 2.324745 3.839753 1.454987 2.591186 12 C 3.454415 2.217435 3.486821 3.088296 4.349441 13 C 3.985724 3.481451 2.200537 2.717313 3.786233 14 C 4.471228 2.719266 4.660765 4.225246 5.572699 15 H 5.439429 3.798103 4.945231 4.829555 6.178508 16 H 4.638653 2.555437 5.605261 4.872246 6.220674 17 C 5.326743 4.636160 2.699449 3.512520 4.538731 18 H 6.003894 4.911827 3.777097 4.219162 5.379476 19 H 5.976286 5.580353 2.528561 3.904276 4.668387 11 12 13 14 15 11 O 0.000000 12 C 2.559504 0.000000 13 C 2.948445 1.486563 0.000000 14 C 3.542871 1.341926 2.496521 0.000000 15 H 4.369170 2.136984 2.784602 1.081386 0.000000 16 H 3.914349 2.139084 3.495370 1.079781 1.801129 17 C 3.959039 2.482411 1.343827 2.970632 2.751416 18 H 4.453351 2.765122 2.139941 2.745258 2.180758 19 H 4.657218 3.482306 2.136620 4.044087 3.762587 16 17 18 19 16 H 0.000000 17 C 4.045470 0.000000 18 H 3.760068 1.078209 0.000000 19 H 5.120915 1.078144 1.795890 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 -0.494106 -0.607517 1.746304 2 6 0 -0.165500 0.660862 1.320114 3 6 0 0.725131 -1.536477 -0.110777 4 6 0 -0.043168 -1.743808 1.019156 5 1 0 -1.198989 -0.744207 2.570936 6 1 0 -0.396451 -2.738646 1.275024 7 1 0 0.915064 -2.345120 -0.818069 8 1 0 -0.629929 1.529080 1.785047 9 16 0 -1.391699 0.421330 -0.780724 10 8 0 -2.713919 0.521781 -0.249052 11 8 0 -0.721320 -0.763804 -1.293594 12 6 0 1.555244 -0.309344 -0.215736 13 6 0 0.990575 0.902238 0.434714 14 6 0 2.762523 -0.349879 -0.800202 15 1 0 3.437032 0.494790 -0.831321 16 1 0 3.165468 -1.227382 -1.283475 17 6 0 1.501873 2.129942 0.241865 18 1 0 2.349299 2.333375 -0.392973 19 1 0 1.112160 3.016909 0.714948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5037094 0.9496573 0.8682356 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 346.8768261541 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 Lowest energy 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 PreOpt TS PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998633 -0.047991 0.005851 -0.019872 Ang= -5.99 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998555 0.046598 -0.008663 0.025336 Ang= 6.16 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) = 0.649129456883E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 0.000274982 0.008883137 -0.001872159 2 6 0.000914955 -0.004201931 0.001476265 3 6 0.002372012 -0.005450500 0.012242902 4 6 0.006473669 -0.003612355 -0.008297607 5 1 0.000364081 -0.000989303 -0.000798182 6 1 -0.001588682 0.001325692 -0.000129370 7 1 0.001387951 0.000388687 -0.000044253 8 1 0.001451301 0.001072989 0.000577887 9 16 -0.007595126 -0.003542761 0.000608390 10 8 0.001440165 0.001162573 -0.002489440 11 8 -0.002600250 0.006054356 -0.003206783 12 6 0.001112842 -0.002720655 -0.001210107 13 6 0.001005337 0.002115524 0.001414177 14 6 -0.002252815 0.001093113 0.000208759 15 1 -0.000289977 0.000052620 -0.000424054 16 1 -0.000243590 -0.000532765 0.000430995 17 6 -0.002178285 -0.001215046 0.001411164 18 1 0.000248939 -0.000267635 -0.000368963 19 1 -0.000297508 0.000384260 0.000470379 ------------------------------------------------------------------- Cartesian Forces: Max 0.012242902 RMS 0.003221315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008945108 RMS 0.002164191 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00570 0.00804 0.00865 0.01226 0.01384 Eigenvalues --- 0.01518 0.01725 0.02059 0.02728 0.02873 Eigenvalues --- 0.02878 0.02919 0.02955 0.03366 0.04545 Eigenvalues --- 0.11521 0.13377 0.15236 0.15666 0.15785 Eigenvalues --- 0.15939 0.15999 0.16000 0.16002 0.18524 Eigenvalues --- 0.19342 0.21028 0.22665 0.23767 0.24929 Eigenvalues --- 0.25073 0.29370 0.30542 0.30651 0.32836 Eigenvalues --- 0.34292 0.34646 0.34792 0.35248 0.35254 Eigenvalues --- 0.35272 0.35322 0.35408 0.35445 0.45202 Eigenvalues --- 0.57099 0.57918 0.59360 0.805521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.43331643D-03 EMin= 5.70471652D-03 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.08333524 RMS(Int)= 0.00461041 Iteration 2 RMS(Cart)= 0.00524729 RMS(Int)= 0.00123875 Iteration 3 RMS(Cart)= 0.00001499 RMS(Int)= 0.00123871 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00123871 Iteration 1 RMS(Cart)= 0.00055026 RMS(Int)= 0.00012387 Iteration 2 RMS(Cart)= 0.00005759 RMS(Int)= 0.00012954 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00013076 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00013089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60371 -0.00503 -0.00001 -0.04282 -0.04297 2.56075 R2 2.68796 0.00386 0.00000 0.01466 0.01415 2.70212 R3 2.06626 -0.00086 0.00000 -0.00350 -0.00350 2.06276 R4 2.05768 0.00056 0.00000 0.00312 0.00312 2.06080 R5 4.61900 0.00409 0.00000 0.00000 0.00000 4.61900 R6 2.78932 -0.00421 0.00000 -0.01695 -0.01709 2.77222 R7 2.61167 -0.00895 -0.00002 -0.05915 -0.05955 2.55212 R8 2.06166 -0.00011 0.00000 -0.00250 -0.00250 2.05915 R9 3.82094 0.00707 0.00000 0.00000 0.00000 3.82094 R10 2.80671 -0.00089 0.00000 -0.00978 -0.01024 2.79647 R11 2.05275 -0.00053 0.00000 -0.00246 -0.00246 2.05029 R12 2.69975 -0.00190 0.00000 -0.00938 -0.00938 2.69037 R13 2.74953 0.00064 -0.00001 0.01180 0.01210 2.76163 R14 2.80920 0.00022 0.00000 0.00246 0.00201 2.81121 R15 2.53587 -0.00272 0.00000 -0.00882 -0.00882 2.52705 R16 2.53947 -0.00234 0.00000 -0.00971 -0.00971 2.52975 R17 2.04352 -0.00011 0.00000 -0.00023 -0.00023 2.04330 R18 2.04049 0.00026 0.00000 0.00059 0.00059 2.04109 R19 2.03752 0.00040 0.00000 0.00319 0.00319 2.04071 R20 2.03740 0.00058 0.00000 0.00378 0.00378 2.04118 A1 2.09631 0.00124 0.00000 0.00904 0.00871 2.10502 A2 2.09684 0.00036 0.00000 0.01513 0.01526 2.11209 A3 2.08294 -0.00155 -0.00001 -0.02328 -0.02316 2.05979 A4 2.09464 0.00101 0.00000 0.00699 0.00622 2.10087 A5 2.12102 0.00012 0.00000 0.00717 0.00660 2.12762 A6 2.04856 -0.00121 0.00000 -0.02563 -0.02613 2.02243 A7 2.11254 0.00190 0.00000 0.01348 0.01226 2.12481 A8 1.70915 -0.00479 0.00000 -0.04000 -0.04129 1.66787 A9 2.08568 0.00079 0.00001 0.02314 0.02296 2.10864 A10 1.59934 0.00202 0.00000 0.01200 0.01483 1.61417 A11 2.05927 -0.00242 -0.00001 -0.02044 -0.02145 2.03782 A12 1.61357 0.00159 -0.00001 -0.04019 -0.04205 1.57151 A13 2.06503 -0.00124 0.00000 0.00361 0.00262 2.06765 A14 2.10376 -0.00079 -0.00001 -0.02928 -0.02943 2.07434 A15 2.10688 0.00196 0.00001 0.02005 0.02002 2.12690 A16 2.23302 0.00373 0.00002 0.06184 0.06186 2.29488 A17 2.02047 0.00479 0.00001 0.04551 0.03711 2.05758 A18 2.01547 0.00079 0.00000 0.00347 0.00210 2.01757 A19 2.10441 -0.00087 0.00000 -0.00360 -0.00299 2.10142 A20 2.16148 0.00010 0.00000 0.00080 0.00152 2.16300 A21 2.01163 -0.00101 0.00000 0.00223 0.00172 2.01334 A22 2.13351 -0.00168 0.00000 -0.01917 -0.01892 2.11459 A23 2.13800 0.00269 0.00000 0.01698 0.01724 2.15524 A24 2.15328 0.00029 0.00000 0.00648 0.00647 2.15974 A25 2.15941 -0.00070 0.00000 -0.00862 -0.00863 2.15078 A26 1.97048 0.00041 0.00000 0.00218 0.00217 1.97265 A27 2.16025 -0.00020 0.00000 -0.00156 -0.00156 2.15869 A28 2.15447 -0.00020 0.00000 -0.00130 -0.00130 2.15316 A29 1.96843 0.00040 0.00000 0.00289 0.00289 1.97131 D1 2.98181 0.00105 0.00001 0.12163 0.12189 3.10370 D2 -0.37324 0.00042 0.00001 0.05478 0.05399 -0.31924 D3 -0.03123 0.00069 0.00002 0.11538 0.11596 0.08473 D4 2.89690 0.00006 0.00001 0.04853 0.04806 2.94496 D5 0.00135 -0.00057 0.00000 -0.01377 -0.01324 -0.01188 D6 -3.00976 -0.00009 0.00001 0.03319 0.03370 -2.97605 D7 3.01542 -0.00008 -0.00001 -0.00477 -0.00473 3.01069 D8 0.00431 0.00040 0.00000 0.04219 0.04221 0.04652 D9 0.24733 0.00033 0.00000 -0.02403 -0.02333 0.22400 D10 -2.88408 -0.00042 -0.00001 -0.02859 -0.02834 -2.91242 D11 -3.10232 -0.00002 -0.00001 -0.08548 -0.08477 3.09609 D12 0.04945 -0.00078 -0.00001 -0.09005 -0.08979 -0.04033 D13 -2.90996 0.00032 0.00000 0.02015 0.02192 -2.88804 D14 0.10091 -0.00038 -0.00001 -0.03074 -0.03039 0.07052 D15 -1.22146 0.00014 0.00000 0.01232 0.01592 -1.20554 D16 1.78941 -0.00056 -0.00001 -0.03856 -0.03639 1.75302 D17 0.47807 -0.00065 -0.00001 -0.05325 -0.05386 0.42421 D18 -2.79425 -0.00134 -0.00002 -0.10413 -0.10617 -2.90041 D19 0.99981 -0.00352 0.00006 -0.17986 -0.17820 0.82161 D20 3.12308 -0.00180 0.00006 -0.16876 -0.16817 2.95492 D21 -1.09874 -0.00400 0.00005 -0.19070 -0.19119 -1.28994 D22 -0.57711 0.00123 0.00001 0.08304 0.08323 -0.49388 D23 2.50199 0.00152 0.00002 0.09443 0.09532 2.59730 D24 2.80345 -0.00030 0.00000 0.00733 0.00672 2.81017 D25 -0.40064 -0.00001 0.00000 0.01873 0.01881 -0.38182 D26 1.17754 -0.00327 0.00000 0.01668 0.01290 1.19044 D27 -2.02655 -0.00298 0.00001 0.02808 0.02499 -2.00156 D28 -1.86210 -0.00432 0.00002 0.03481 0.03483 -1.82728 D29 0.20831 -0.00167 -0.00001 -0.04522 -0.04543 0.16287 D30 -2.94350 -0.00094 0.00000 -0.04088 -0.04052 -2.98402 D31 -2.86850 -0.00194 -0.00001 -0.05687 -0.05782 -2.92632 D32 0.26288 -0.00120 -0.00001 -0.05252 -0.05291 0.20997 D33 -3.05326 -0.00059 -0.00001 -0.03172 -0.03206 -3.08532 D34 0.08248 -0.00052 0.00000 -0.02141 -0.02174 0.06074 D35 0.02040 -0.00026 0.00000 -0.01925 -0.01892 0.00148 D36 -3.12705 -0.00018 0.00000 -0.00894 -0.00860 -3.13565 D37 3.13342 0.00051 0.00000 0.00911 0.00938 -3.14039 D38 0.00252 0.00055 0.00000 0.00617 0.00643 0.00895 D39 0.00275 -0.00028 0.00000 0.00432 0.00406 0.00681 D40 -3.12816 -0.00024 0.00000 0.00137 0.00111 -3.12705 Item Value Threshold Converged? Maximum Force 0.008927 0.000450 NO RMS Force 0.002006 0.000300 NO Maximum Displacement 0.349329 0.001800 NO RMS Displacement 0.081455 0.001200 NO Predicted change in Energy=-2.685735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642575 -0.247480 1.674422 2 6 0 -0.158364 0.894083 1.127942 3 6 0 0.621948 -1.562889 0.131645 4 6 0 -0.239556 -1.523691 1.170963 5 1 0 -1.431177 -0.219557 2.428637 6 1 0 -0.756896 -2.411270 1.519838 7 1 0 0.786060 -2.474118 -0.442882 8 1 0 -0.495191 1.865489 1.491501 9 16 0 -1.459107 0.349514 -0.868548 10 8 0 -2.823307 0.502370 -0.491108 11 8 0 -0.681675 -0.833630 -1.231091 12 6 0 1.537439 -0.431751 -0.137240 13 6 0 1.054045 0.904795 0.302089 14 6 0 2.737619 -0.648165 -0.685866 15 1 0 3.467946 0.130111 -0.859210 16 1 0 3.075098 -1.623030 -1.005792 17 6 0 1.666529 2.052367 -0.014181 18 1 0 2.559203 2.107803 -0.619355 19 1 0 1.321219 3.020871 0.316686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355090 0.000000 3 C 2.389452 2.763731 0.000000 4 C 1.429898 2.419520 1.350521 0.000000 5 H 1.091564 2.133554 3.360957 2.168518 0.000000 6 H 2.172315 3.381891 2.132614 1.084966 2.466612 7 H 3.388494 3.834607 1.089657 2.135344 4.271394 8 H 2.125987 1.090530 3.853697 3.413888 2.470164 9 S 2.736754 2.444271 2.998076 3.025856 3.346051 10 O 3.163445 3.142719 4.064837 3.680105 3.314230 11 O 2.964305 2.970503 2.021955 2.538014 3.785822 12 C 2.840517 2.496852 1.479829 2.461999 3.929559 13 C 2.467702 1.466998 2.511020 2.885461 3.458714 14 C 4.142127 3.749019 2.445630 3.616342 5.221368 15 H 4.843371 4.205063 3.456551 4.538968 5.910466 16 H 4.785058 4.619952 2.704685 3.966744 5.837084 17 C 3.670509 2.444647 3.765965 4.222075 4.552448 18 H 4.589135 3.451280 4.217930 4.921996 5.534437 19 H 4.047476 2.714872 4.640483 4.880457 4.747252 6 7 8 9 10 6 H 0.000000 7 H 2.497385 0.000000 8 H 4.284852 4.920938 0.000000 9 S 3.717448 3.632474 2.965998 0.000000 10 O 4.099177 4.678605 3.347978 1.423681 0.000000 11 O 3.172100 2.338102 3.838297 1.461392 2.630410 12 C 3.453748 2.197555 3.472995 3.181898 4.473691 13 C 3.969723 3.470425 2.176641 2.827483 3.978060 14 C 4.492806 2.683604 4.637935 4.317550 5.682038 15 H 5.474283 3.761362 4.923802 4.931944 6.312997 16 H 4.656641 2.506175 5.581505 4.946592 6.290740 17 C 5.305682 4.631207 2.641029 3.660499 4.773739 18 H 5.999557 4.916216 3.720719 4.393233 5.618299 19 H 5.939217 5.572993 2.452436 4.033750 4.916551 11 12 13 14 15 11 O 0.000000 12 C 2.506488 0.000000 13 C 2.895770 1.487628 0.000000 14 C 3.467454 1.337257 2.494426 0.000000 15 H 4.276265 2.136302 2.788489 1.081267 0.000000 16 H 3.845420 2.130240 3.490717 1.080096 1.802586 17 C 3.914577 2.490512 1.338688 2.981822 2.766630 18 H 4.419224 2.779527 2.135835 2.762537 2.189659 19 H 4.611332 3.489041 2.132927 4.058709 3.787831 16 17 18 19 16 H 0.000000 17 C 4.059052 0.000000 18 H 3.786105 1.079896 0.000000 19 H 5.137203 1.080145 1.800687 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 -0.532789 -0.339493 1.721131 2 6 0 -0.097952 0.837840 1.210179 3 6 0 0.705066 -1.550482 0.074711 4 6 0 -0.117445 -1.580735 1.145443 5 1 0 -1.292915 -0.366298 2.504076 6 1 0 -0.599112 -2.496450 1.471960 7 1 0 0.870016 -2.430383 -0.546513 8 1 0 -0.444869 1.782713 1.629844 9 16 0 -1.458951 0.349011 -0.760403 10 8 0 -2.811363 0.448603 -0.326891 11 8 0 -0.666584 -0.795685 -1.204803 12 6 0 1.581444 -0.384574 -0.175319 13 6 0 1.081897 0.917666 0.342040 14 6 0 2.765141 -0.544312 -0.776653 15 1 0 3.468893 0.260026 -0.940705 16 1 0 3.114436 -1.494578 -1.152944 17 6 0 1.653387 2.094082 0.056502 18 1 0 2.521017 2.200211 -0.577636 19 1 0 1.296838 3.037298 0.443708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5748266 0.9220922 0.8436946 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 347.0679179866 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 PreOpt TS PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998481 0.053263 -0.001118 0.014068 Ang= 6.32 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) = 0.684836333966E-02 A.U. after 16 cycles NFock= 15 Conv=0.67D-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 -0.007274450 -0.009981493 0.011074030 2 6 0.003146937 0.013735512 0.003955279 3 6 0.018194186 -0.008452969 -0.011363644 4 6 -0.014736639 -0.003251060 0.015255439 5 1 -0.000410317 -0.000181619 0.001542457 6 1 -0.000279856 -0.001386778 0.001520989 7 1 0.002222724 -0.002512527 -0.000027941 8 1 -0.002563981 0.001795000 -0.001453281 9 16 0.004355123 -0.006757661 -0.009329205 10 8 0.001681255 -0.001037598 0.000121971 11 8 -0.016125280 0.013384199 -0.004638056 12 6 0.001309772 0.003623094 0.001292159 13 6 0.003595769 -0.002859206 -0.003690502 14 6 0.003611997 0.000565882 -0.002673103 15 1 -0.000222830 -0.000161161 -0.000005470 16 1 0.000547632 -0.000405653 0.000000437 17 6 0.002597926 0.003864122 -0.001479883 18 1 0.000059751 0.000041065 0.000116631 19 1 0.000290280 -0.000021152 -0.000218306 ------------------------------------------------------------------- Cartesian Forces: Max 0.018194186 RMS 0.006246543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025826180 RMS 0.004389634 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 DE= 3.57D-04 DEPred=-2.69D-03 R=-1.33D-01 Trust test=-1.33D-01 RLast= 4.66D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53325. Iteration 1 RMS(Cart)= 0.04222463 RMS(Int)= 0.00120588 Iteration 2 RMS(Cart)= 0.00153034 RMS(Int)= 0.00030438 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00030438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030438 Iteration 1 RMS(Cart)= 0.00013318 RMS(Int)= 0.00003020 Iteration 2 RMS(Cart)= 0.00001390 RMS(Int)= 0.00003158 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00003187 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56075 0.01731 0.02291 0.00000 0.02292 2.58367 R2 2.70212 0.00441 -0.00755 0.00000 -0.00744 2.69468 R3 2.06276 0.00136 0.00187 0.00000 0.00187 2.06463 R4 2.06080 0.00191 -0.00166 0.00000 -0.00166 2.05914 R5 4.61900 0.00587 0.00000 0.00000 0.00000 4.61900 R6 2.77222 0.01125 0.00912 0.00000 0.00918 2.78140 R7 2.55212 0.02583 0.03176 0.00000 0.03186 2.58398 R8 2.05915 0.00245 0.00133 0.00000 0.00133 2.06049 R9 3.82094 0.01308 0.00000 0.00000 0.00000 3.82094 R10 2.79647 0.00599 0.00546 0.00000 0.00556 2.80204 R11 2.05029 0.00176 0.00131 0.00000 0.00131 2.05160 R12 2.69037 -0.00169 0.00500 0.00000 0.00500 2.69537 R13 2.76163 -0.01122 -0.00645 0.00000 -0.00655 2.75508 R14 2.81121 0.00294 -0.00107 0.00000 -0.00095 2.81026 R15 2.52705 0.00463 0.00470 0.00000 0.00470 2.53175 R16 2.52975 0.00505 0.00518 0.00000 0.00518 2.53493 R17 2.04330 -0.00027 0.00012 0.00000 0.00012 2.04342 R18 2.04109 0.00054 -0.00032 0.00000 -0.00032 2.04077 R19 2.04071 -0.00001 -0.00170 0.00000 -0.00170 2.03901 R20 2.04118 -0.00018 -0.00202 0.00000 -0.00202 2.03916 A1 2.10502 -0.00310 -0.00465 0.00000 -0.00458 2.10044 A2 2.11209 0.00170 -0.00814 0.00000 -0.00816 2.10393 A3 2.05979 0.00128 0.01235 0.00000 0.01232 2.07211 A4 2.10087 -0.00022 -0.00332 0.00000 -0.00313 2.09774 A5 2.12762 0.00035 -0.00352 0.00000 -0.00338 2.12425 A6 2.02243 0.00008 0.01393 0.00000 0.01406 2.03649 A7 2.12481 -0.00091 -0.00654 0.00000 -0.00626 2.11855 A8 1.66787 0.00339 0.02202 0.00000 0.02234 1.69021 A9 2.10864 -0.00012 -0.01224 0.00000 -0.01221 2.09643 A10 1.61417 0.00194 -0.00791 0.00000 -0.00860 1.60557 A11 2.03782 0.00094 0.01144 0.00000 0.01173 2.04955 A12 1.57151 -0.00497 0.02242 0.00000 0.02285 1.59437 A13 2.06765 -0.00040 -0.00140 0.00000 -0.00113 2.06652 A14 2.07434 -0.00036 0.01569 0.00000 0.01571 2.09005 A15 2.12690 0.00082 -0.01068 0.00000 -0.01068 2.11623 A16 2.29488 -0.00210 -0.03299 0.00000 -0.03299 2.26189 A17 2.05758 -0.00071 -0.01979 0.00000 -0.01772 2.03986 A18 2.01757 -0.00027 -0.00112 0.00000 -0.00079 2.01678 A19 2.10142 0.00136 0.00159 0.00000 0.00145 2.10287 A20 2.16300 -0.00105 -0.00081 0.00000 -0.00099 2.16201 A21 2.01334 0.00315 -0.00092 0.00000 -0.00079 2.01256 A22 2.11459 -0.00021 0.01009 0.00000 0.01003 2.12461 A23 2.15524 -0.00293 -0.00919 0.00000 -0.00926 2.14598 A24 2.15974 -0.00025 -0.00345 0.00000 -0.00344 2.15630 A25 2.15078 0.00045 0.00460 0.00000 0.00461 2.15539 A26 1.97265 -0.00019 -0.00116 0.00000 -0.00115 1.97150 A27 2.15869 -0.00015 0.00083 0.00000 0.00083 2.15952 A28 2.15316 0.00040 0.00070 0.00000 0.00070 2.15386 A29 1.97131 -0.00025 -0.00154 0.00000 -0.00154 1.96977 D1 3.10370 -0.00174 -0.06500 0.00000 -0.06507 3.03864 D2 -0.31924 -0.00081 -0.02879 0.00000 -0.02860 -0.34784 D3 0.08473 -0.00074 -0.06184 0.00000 -0.06197 0.02275 D4 2.94496 0.00019 -0.02563 0.00000 -0.02551 2.91946 D5 -0.01188 0.00157 0.00706 0.00000 0.00693 -0.00496 D6 -2.97605 0.00108 -0.01797 0.00000 -0.01809 -2.99414 D7 3.01069 0.00064 0.00252 0.00000 0.00251 3.01320 D8 0.04652 0.00015 -0.02251 0.00000 -0.02251 0.02402 D9 0.22400 0.00052 0.01244 0.00000 0.01227 0.23626 D10 -2.91242 0.00059 0.01511 0.00000 0.01505 -2.89737 D11 3.09609 0.00137 0.04520 0.00000 0.04503 3.14112 D12 -0.04033 0.00143 0.04788 0.00000 0.04781 0.00748 D13 -2.88804 -0.00097 -0.01169 0.00000 -0.01212 -2.90016 D14 0.07052 -0.00060 0.01621 0.00000 0.01612 0.08664 D15 -1.20554 0.00333 -0.00849 0.00000 -0.00935 -1.21490 D16 1.75302 0.00370 0.01940 0.00000 0.01888 1.77190 D17 0.42421 -0.00046 0.02872 0.00000 0.02888 0.45309 D18 -2.90041 -0.00010 0.05661 0.00000 0.05711 -2.84330 D19 0.82161 0.00305 0.09503 0.00000 0.09468 0.91629 D20 2.95492 0.00279 0.08967 0.00000 0.08959 3.04451 D21 -1.28994 0.00353 0.10195 0.00000 0.10219 -1.18775 D22 -0.49388 -0.00073 -0.04438 0.00000 -0.04443 -0.53831 D23 2.59730 0.00005 -0.05083 0.00000 -0.05105 2.54626 D24 2.81017 -0.00008 -0.00359 0.00000 -0.00343 2.80674 D25 -0.38182 0.00070 -0.01003 0.00000 -0.01005 -0.39188 D26 1.19044 0.00023 -0.00688 0.00000 -0.00594 1.18450 D27 -2.00156 0.00101 -0.01332 0.00000 -0.01255 -2.01412 D28 -1.82728 0.00136 -0.01857 0.00000 -0.01857 -1.84585 D29 0.16287 0.00139 0.02423 0.00000 0.02428 0.18715 D30 -2.98402 0.00133 0.02161 0.00000 0.02152 -2.96250 D31 -2.92632 0.00049 0.03083 0.00000 0.03107 -2.89525 D32 0.20997 0.00044 0.02822 0.00000 0.02831 0.23828 D33 -3.08532 -0.00050 0.01710 0.00000 0.01718 -3.06814 D34 0.06074 -0.00068 0.01159 0.00000 0.01168 0.07242 D35 0.00148 0.00039 0.01009 0.00000 0.01000 0.01148 D36 -3.13565 0.00020 0.00459 0.00000 0.00450 -3.13115 D37 -3.14039 -0.00013 -0.00500 0.00000 -0.00507 3.13773 D38 0.00895 -0.00004 -0.00343 0.00000 -0.00349 0.00545 D39 0.00681 -0.00008 -0.00216 0.00000 -0.00210 0.00471 D40 -3.12705 0.00001 -0.00059 0.00000 -0.00053 -3.12757 Item Value Threshold Converged? Maximum Force 0.025867 0.000450 NO RMS Force 0.004163 0.000300 NO Maximum Displacement 0.184774 0.001800 NO RMS Displacement 0.042852 0.001200 NO Predicted change in Energy=-1.076941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634021 -0.270271 1.706331 2 6 0 -0.171861 0.884146 1.137989 3 6 0 0.604270 -1.565033 0.110001 4 6 0 -0.238189 -1.537810 1.186687 5 1 0 -1.399302 -0.237972 2.485416 6 1 0 -0.714018 -2.442465 1.552536 7 1 0 0.762958 -2.478473 -0.463879 8 1 0 -0.549337 1.849584 1.473813 9 16 0 -1.400665 0.386291 -0.915457 10 8 0 -2.748580 0.600148 -0.500965 11 8 0 -0.716829 -0.857762 -1.247485 12 6 0 1.525069 -0.430702 -0.143064 13 6 0 1.036178 0.902920 0.297369 14 6 0 2.737083 -0.644216 -0.672550 15 1 0 3.471971 0.135771 -0.816893 16 1 0 3.082411 -1.613974 -0.998990 17 6 0 1.648369 2.050012 -0.032528 18 1 0 2.536492 2.101096 -0.643152 19 1 0 1.307258 3.020531 0.293271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367217 0.000000 3 C 2.399592 2.767240 0.000000 4 C 1.425963 2.423354 1.367381 0.000000 5 H 1.092553 2.140402 3.379051 2.173582 0.000000 6 H 2.179101 3.395898 2.142120 1.085661 2.489914 7 H 3.396692 3.840192 1.090363 2.147442 4.288771 8 H 2.134250 1.089650 3.853622 3.413751 2.470561 9 S 2.809376 2.444271 2.979764 3.077747 3.457693 10 O 3.178231 3.066971 4.037684 3.704201 3.382524 11 O 3.012811 3.003618 2.021955 2.572305 3.845056 12 C 2.847397 2.499899 1.482774 2.470426 3.936750 13 C 2.480144 1.471854 2.512457 2.893452 3.467095 14 C 4.142855 3.751786 2.451363 3.620430 5.219910 15 H 4.836393 4.202278 3.460574 4.536573 5.896967 16 H 4.789172 4.625751 2.715408 3.976100 5.841252 17 C 3.690074 2.458168 3.765502 4.232973 4.567626 18 H 4.603868 3.462457 4.212033 4.928367 5.545237 19 H 4.073657 2.732304 4.642756 4.895414 4.769571 6 7 8 9 10 6 H 0.000000 7 H 2.499737 0.000000 8 H 4.295929 4.920249 0.000000 9 S 3.816326 3.618295 2.928242 0.000000 10 O 4.196881 4.670138 3.208974 1.426329 0.000000 11 O 3.217361 2.330346 3.842297 1.457924 2.609752 12 C 3.454817 2.208415 3.480971 3.134324 4.410762 13 C 3.978722 3.476775 2.189533 2.770570 3.879872 14 C 4.482723 2.702815 4.650427 4.271055 5.627645 15 H 5.457472 3.781222 4.935120 4.880068 6.245856 16 H 4.648608 2.532501 5.594693 4.909788 6.257062 17 C 5.317486 4.634349 2.671918 3.583872 4.653461 18 H 6.002567 4.914266 3.750619 4.303012 5.495912 19 H 5.959499 5.577507 2.492337 3.966496 4.789456 11 12 13 14 15 11 O 0.000000 12 C 2.535396 0.000000 13 C 2.925681 1.487126 0.000000 14 C 3.507943 1.339747 2.495486 0.000000 15 H 4.326496 2.136671 2.786249 1.081331 0.000000 16 H 3.881731 2.134961 3.493189 1.079928 1.801811 17 C 3.940233 2.486235 1.341429 2.975532 2.757729 18 H 4.438937 2.771834 2.138024 2.752787 2.183531 19 H 4.638105 3.485519 2.134896 4.050628 3.773630 16 17 18 19 16 H 0.000000 17 C 4.051583 0.000000 18 H 3.771789 1.078997 0.000000 19 H 5.128328 1.079078 1.798129 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 -0.513453 -0.477463 1.740405 2 6 0 -0.132769 0.748739 1.270521 3 6 0 0.715315 -1.546560 -0.021754 4 6 0 -0.079832 -1.666857 1.084139 5 1 0 -1.244780 -0.560127 2.547870 6 1 0 -0.495033 -2.626081 1.377664 7 1 0 0.892828 -2.391175 -0.688092 8 1 0 -0.541476 1.656435 1.713672 9 16 0 -1.424262 0.386588 -0.772847 10 8 0 -2.761624 0.488897 -0.287655 11 8 0 -0.696218 -0.782395 -1.251358 12 6 0 1.568356 -0.346581 -0.197793 13 6 0 1.035235 0.911232 0.389772 14 6 0 2.765084 -0.444625 -0.792057 15 1 0 3.454456 0.382978 -0.887528 16 1 0 3.142328 -1.359197 -1.225059 17 6 0 1.576361 2.115125 0.150496 18 1 0 2.433570 2.270937 -0.486017 19 1 0 1.203260 3.030736 0.582771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5360721 0.9355208 0.8562271 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 346.9005437150 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 Lowest energy 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 PreOpt TS PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999642 0.025826 -0.000704 0.006974 Ang= 3.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999598 -0.027453 0.000420 -0.007085 Ang= -3.25 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) = 0.545347129054E-02 A.U. after 11 cycles NFock= 10 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 -0.002798074 0.000197625 0.003943497 2 6 0.001334040 0.003908452 0.002199656 3 6 0.008857201 -0.006475727 0.001467163 4 6 -0.002752182 -0.003438366 0.002366550 5 1 0.000017479 -0.000612882 0.000257423 6 1 -0.000933430 0.000102023 0.000594126 7 1 0.001770530 -0.000921401 -0.000030809 8 1 -0.000339856 0.001289602 -0.000365756 9 16 -0.001897824 -0.005414749 -0.003592331 10 8 0.001635091 0.000107834 -0.001168530 11 8 -0.008573054 0.009788355 -0.003637995 12 6 0.001087794 0.000218274 -0.000074060 13 6 0.002139116 -0.000222848 -0.000928035 14 6 0.000484546 0.000851733 -0.001091282 15 1 -0.000259696 -0.000052162 -0.000229762 16 1 0.000126471 -0.000470264 0.000238292 17 6 -0.000032426 0.001082633 0.000049017 18 1 0.000159065 -0.000122295 -0.000146189 19 1 -0.000024790 0.000184163 0.000149024 ------------------------------------------------------------------- Cartesian Forces: Max 0.009788355 RMS 0.002789166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009482723 RMS 0.001753254 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 8 ITU= 0 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00790 0.00820 0.00977 0.01216 0.01417 Eigenvalues --- 0.01511 0.01755 0.02051 0.02826 0.02873 Eigenvalues --- 0.02878 0.02921 0.03055 0.03350 0.04677 Eigenvalues --- 0.11229 0.13230 0.15268 0.15587 0.15792 Eigenvalues --- 0.15953 0.15999 0.16000 0.16005 0.19102 Eigenvalues --- 0.20183 0.20942 0.22659 0.24212 0.24935 Eigenvalues --- 0.25115 0.29430 0.30606 0.32126 0.34305 Eigenvalues --- 0.34614 0.34783 0.35114 0.35247 0.35257 Eigenvalues --- 0.35280 0.35398 0.35440 0.37169 0.50297 Eigenvalues --- 0.57204 0.58139 0.66540 0.805591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.67015850D-04 EMin= 7.89570239D-03 Quartic linear search produced a step of -0.00181. Iteration 1 RMS(Cart)= 0.02731852 RMS(Int)= 0.00048799 Iteration 2 RMS(Cart)= 0.00058487 RMS(Int)= 0.00004056 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004056 Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58367 0.00501 0.00004 0.00326 0.00331 2.58698 R2 2.69468 0.00399 -0.00001 0.01194 0.01194 2.70662 R3 2.06463 0.00015 0.00000 0.00001 0.00001 2.06464 R4 2.05914 0.00115 0.00000 0.00326 0.00325 2.06239 R5 4.61900 0.00426 0.00000 0.00000 0.00000 4.61900 R6 2.78140 0.00279 0.00001 0.00283 0.00285 2.78425 R7 2.58398 0.00648 0.00005 0.00636 0.00641 2.59038 R8 2.06049 0.00105 0.00000 0.00254 0.00254 2.06303 R9 3.82094 0.00948 0.00000 0.00000 0.00000 3.82094 R10 2.80204 0.00222 0.00001 0.00410 0.00410 2.80614 R11 2.05160 0.00052 0.00000 0.00088 0.00088 2.05249 R12 2.69537 -0.00187 0.00001 -0.00559 -0.00558 2.68979 R13 2.75508 -0.00494 -0.00001 -0.02239 -0.02240 2.73267 R14 2.81026 0.00137 0.00000 0.00420 0.00419 2.81445 R15 2.53175 0.00069 0.00001 0.00003 0.00003 2.53179 R16 2.53493 0.00101 0.00001 0.00045 0.00046 2.53540 R17 2.04342 -0.00018 0.00000 -0.00081 -0.00081 2.04261 R18 2.04077 0.00039 0.00000 0.00093 0.00093 2.04170 R19 2.03901 0.00021 0.00000 0.00057 0.00057 2.03958 R20 2.03916 0.00022 0.00000 0.00067 0.00067 2.03983 A1 2.10044 -0.00069 -0.00001 0.00097 0.00093 2.10137 A2 2.10393 0.00094 -0.00001 0.00544 0.00544 2.10938 A3 2.07211 -0.00028 0.00002 -0.00638 -0.00634 2.06577 A4 2.09774 0.00050 -0.00001 0.00619 0.00620 2.10394 A5 2.12425 0.00014 -0.00001 0.00046 0.00042 2.12467 A6 2.03649 -0.00061 0.00002 -0.00513 -0.00511 2.03138 A7 2.11855 0.00059 -0.00001 0.00825 0.00826 2.12682 A8 1.69021 -0.00115 0.00003 -0.01393 -0.01384 1.67636 A9 2.09643 0.00039 -0.00002 0.00429 0.00408 2.10051 A10 1.60557 0.00203 -0.00001 0.01549 0.01543 1.62100 A11 2.04955 -0.00088 0.00002 -0.00928 -0.00925 2.04030 A12 1.59437 -0.00134 0.00003 -0.01777 -0.01770 1.57667 A13 2.06652 -0.00079 0.00000 0.00147 0.00141 2.06793 A14 2.09005 -0.00061 0.00002 -0.00925 -0.00920 2.08085 A15 2.11623 0.00138 -0.00002 0.00754 0.00755 2.12377 A16 2.26189 0.00087 -0.00005 0.01463 0.01458 2.27647 A17 2.03986 0.00164 -0.00004 0.01657 0.01660 2.05646 A18 2.01678 0.00027 0.00000 0.00441 0.00431 2.02108 A19 2.10287 0.00017 0.00000 -0.00074 -0.00080 2.10208 A20 2.16201 -0.00041 0.00000 -0.00251 -0.00258 2.15944 A21 2.01256 0.00086 0.00000 0.00310 0.00305 2.01561 A22 2.12461 -0.00099 0.00002 -0.00558 -0.00556 2.11906 A23 2.14598 0.00014 -0.00001 0.00254 0.00253 2.14851 A24 2.15630 0.00004 -0.00001 0.00124 0.00124 2.15753 A25 2.15539 -0.00017 0.00001 -0.00122 -0.00121 2.15418 A26 1.97150 0.00013 0.00000 -0.00002 -0.00002 1.97147 A27 2.15952 -0.00017 0.00000 -0.00076 -0.00076 2.15877 A28 2.15386 0.00007 0.00000 0.00093 0.00093 2.15479 A29 1.96977 0.00010 0.00000 -0.00019 -0.00019 1.96958 D1 3.03864 -0.00018 -0.00010 0.00010 -0.00004 3.03860 D2 -0.34784 -0.00010 -0.00005 0.00681 0.00676 -0.34109 D3 0.02275 0.00007 -0.00010 0.00027 0.00016 0.02291 D4 2.91946 0.00015 -0.00004 0.00699 0.00695 2.92641 D5 -0.00496 0.00041 0.00001 0.00733 0.00736 0.00240 D6 -2.99414 0.00044 -0.00003 0.00842 0.00841 -2.98573 D7 3.01320 0.00026 0.00000 0.00799 0.00799 3.02119 D8 0.02402 0.00028 -0.00004 0.00908 0.00904 0.03306 D9 0.23626 0.00039 0.00002 -0.00037 -0.00037 0.23589 D10 -2.89737 0.00000 0.00002 -0.00806 -0.00803 -2.90540 D11 3.14112 0.00061 0.00007 0.00761 0.00763 -3.13443 D12 0.00748 0.00023 0.00008 -0.00008 -0.00002 0.00746 D13 -2.90016 -0.00021 -0.00002 -0.00999 -0.00993 -2.91008 D14 0.08664 -0.00043 0.00003 -0.01264 -0.01255 0.07409 D15 -1.21490 0.00158 -0.00001 0.00122 0.00120 -1.21370 D16 1.77190 0.00137 0.00003 -0.00143 -0.00142 1.77048 D17 0.45309 -0.00060 0.00005 -0.02709 -0.02705 0.42604 D18 -2.84330 -0.00081 0.00009 -0.02973 -0.02967 -2.87298 D19 0.91629 -0.00044 0.00015 0.00899 0.00925 0.92555 D20 3.04451 0.00035 0.00014 0.01826 0.01842 3.06293 D21 -1.18775 -0.00052 0.00016 0.00875 0.00877 -1.17897 D22 -0.53831 0.00038 -0.00007 0.03193 0.03186 -0.50645 D23 2.54626 0.00089 -0.00008 0.05344 0.05337 2.59963 D24 2.80674 -0.00016 -0.00001 0.01348 0.01356 2.82030 D25 -0.39188 0.00035 -0.00002 0.03499 0.03508 -0.35679 D26 1.18450 -0.00171 -0.00001 0.00574 0.00572 1.19022 D27 -2.01412 -0.00120 -0.00002 0.02725 0.02724 -1.98688 D28 -1.84585 -0.00140 -0.00003 -0.05455 -0.05458 -1.90043 D29 0.18715 -0.00027 0.00004 -0.01712 -0.01707 0.17008 D30 -2.96250 0.00011 0.00003 -0.00936 -0.00932 -2.97182 D31 -2.89525 -0.00082 0.00005 -0.03953 -0.03946 -2.93471 D32 0.23828 -0.00044 0.00004 -0.03177 -0.03170 0.20658 D33 -3.06814 -0.00054 0.00003 -0.02321 -0.02314 -3.09128 D34 0.07242 -0.00058 0.00002 -0.02351 -0.02345 0.04896 D35 0.01148 0.00004 0.00002 0.00041 0.00039 0.01188 D36 -3.13115 -0.00001 0.00001 0.00011 0.00008 -3.13107 D37 3.13773 0.00023 -0.00001 0.00531 0.00528 -3.14017 D38 0.00545 0.00029 -0.00001 0.00720 0.00717 0.01263 D39 0.00471 -0.00019 0.00000 -0.00297 -0.00296 0.00175 D40 -3.12757 -0.00013 0.00000 -0.00109 -0.00107 -3.12864 Item Value Threshold Converged? Maximum Force 0.006512 0.000450 NO RMS Force 0.001376 0.000300 NO Maximum Displacement 0.132313 0.001800 NO RMS Displacement 0.027329 0.001200 NO Predicted change in Energy=-3.399965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641080 -0.270442 1.716506 2 6 0 -0.172032 0.884144 1.149931 3 6 0 0.617314 -1.578365 0.132557 4 6 0 -0.242340 -1.545358 1.199761 5 1 0 -1.412306 -0.242076 2.489870 6 1 0 -0.734392 -2.442562 1.563882 7 1 0 0.791789 -2.492140 -0.438759 8 1 0 -0.547052 1.855144 1.477976 9 16 0 -1.376217 0.379816 -0.916479 10 8 0 -2.734323 0.629184 -0.570983 11 8 0 -0.699216 -0.860483 -1.223797 12 6 0 1.527635 -0.435683 -0.133252 13 6 0 1.038947 0.899281 0.310824 14 6 0 2.724300 -0.638857 -0.700421 15 1 0 3.444714 0.147649 -0.875803 16 1 0 3.070142 -1.608132 -1.029367 17 6 0 1.646292 2.049028 -0.019782 18 1 0 2.533174 2.102945 -0.632496 19 1 0 1.303907 3.018728 0.308279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368971 0.000000 3 C 2.408965 2.778861 0.000000 4 C 1.432282 2.431030 1.370773 0.000000 5 H 1.092560 2.145248 3.385550 2.175258 0.000000 6 H 2.179475 3.399203 2.150032 1.086129 2.481766 7 H 3.410898 3.853853 1.091709 2.156517 4.300894 8 H 2.140993 1.091372 3.867154 3.425444 2.484135 9 S 2.809959 2.444271 2.984814 3.077408 3.462840 10 O 3.228559 3.097077 4.074519 3.751552 3.446105 11 O 2.999485 2.992696 2.021955 2.559574 3.831742 12 C 2.855212 2.505468 1.484945 2.478127 3.944808 13 C 2.483280 1.473363 2.519580 2.899683 3.472690 14 C 4.159693 3.759265 2.452737 3.637772 5.238979 15 H 4.856807 4.210329 3.462673 4.557258 5.922017 16 H 4.806495 4.633840 2.714280 3.993180 5.860331 17 C 3.691437 2.455908 3.773590 4.239555 4.571929 18 H 4.607240 3.461309 4.219937 4.936674 5.551135 19 H 4.072434 2.728227 4.651403 4.900663 4.771792 6 7 8 9 10 6 H 0.000000 7 H 2.518384 0.000000 8 H 4.302645 4.936116 0.000000 9 S 3.811818 3.629959 2.932153 0.000000 10 O 4.241815 4.711009 3.238111 1.423377 0.000000 11 O 3.205522 2.345568 3.833713 1.446069 2.605174 12 C 3.467650 2.205407 3.485436 3.116222 4.414729 13 C 3.985323 3.482054 2.188906 2.758466 3.884340 14 C 4.510318 2.690302 4.654804 4.230676 5.605466 15 H 5.488732 3.767958 4.938624 4.826690 6.205263 16 H 4.679283 2.514196 5.600459 4.871837 6.237588 17 C 5.324475 4.639820 2.663011 3.567337 4.637840 18 H 6.013543 4.917801 3.742097 4.281724 5.470126 19 H 5.962960 5.584801 2.479550 3.955623 4.773921 11 12 13 14 15 11 O 0.000000 12 C 2.515673 0.000000 13 C 2.910849 1.489345 0.000000 14 C 3.470376 1.339764 2.495777 0.000000 15 H 4.278971 2.137019 2.785812 1.080901 0.000000 16 H 3.847707 2.134710 3.494136 1.080419 1.801848 17 C 3.926361 2.490129 1.341673 2.974912 2.753604 18 H 4.424917 2.775785 2.138077 2.749295 2.171010 19 H 4.626882 3.489693 2.135946 4.051287 3.772028 16 17 18 19 16 H 0.000000 17 C 4.052336 0.000000 18 H 3.770668 1.079298 0.000000 19 H 5.129982 1.079430 1.798559 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 -0.516750 -0.512443 1.744510 2 6 0 -0.138452 0.724447 1.296096 3 6 0 0.733293 -1.556405 -0.030497 4 6 0 -0.074846 -1.695024 1.068008 5 1 0 -1.250499 -0.617259 2.547201 6 1 0 -0.499688 -2.655137 1.346160 7 1 0 0.929382 -2.387901 -0.710196 8 1 0 -0.549295 1.628297 1.749257 9 16 0 -1.411089 0.386265 -0.763149 10 8 0 -2.762603 0.514223 -0.335321 11 8 0 -0.683502 -0.769158 -1.239313 12 6 0 1.566746 -0.339163 -0.200034 13 6 0 1.028405 0.905856 0.414997 14 6 0 2.744139 -0.405833 -0.835855 15 1 0 3.411762 0.436691 -0.948911 16 1 0 3.125743 -1.309598 -1.288506 17 6 0 1.556190 2.119490 0.194494 18 1 0 2.408531 2.294625 -0.444042 19 1 0 1.177968 3.023981 0.646172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5222800 0.9392201 0.8599157 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 346.8575143718 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 PreOpt TS PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007908 0.000928 -0.002100 Ang= -0.94 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) = 0.511199547230E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000551125 -0.000874619 0.000662343 2 6 0.001046504 0.000977244 0.003665601 3 6 0.006521437 -0.004590506 0.005918480 4 6 -0.000431790 0.000366167 0.000237642 5 1 0.000377837 -0.000157964 -0.000073257 6 1 0.000107627 0.000243268 0.000075371 7 1 0.000807831 -0.000403529 0.001107185 8 1 -0.000354306 -0.000005587 -0.000221260 9 16 -0.004775768 0.001366819 -0.003590615 10 8 0.000231004 0.000438826 0.000105057 11 8 -0.005457438 0.002540445 -0.007111647 12 6 -0.000066257 0.000735655 0.000452752 13 6 0.001492959 -0.001297582 -0.000767228 14 6 0.000562452 0.000402034 -0.000714016 15 1 -0.000084330 0.000019526 -0.000021344 16 1 0.000082069 -0.000215873 0.000152249 17 6 0.000411197 0.000583385 0.000086426 18 1 0.000108804 -0.000086864 -0.000004125 19 1 -0.000028708 -0.000040845 0.000040384 ------------------------------------------------------------------- Cartesian Forces: Max 0.007111647 RMS 0.002094144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011371182 RMS 0.001429548 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 7 6 8 9 DE= -3.41D-04 DEPred=-3.40D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 3.5676D-01 4.0867D-01 Trust test= 1.00D+00 RLast= 1.36D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00682 0.00858 0.00966 0.01253 0.01439 Eigenvalues --- 0.01505 0.01771 0.02035 0.02765 0.02873 Eigenvalues --- 0.02875 0.02922 0.03158 0.03440 0.04727 Eigenvalues --- 0.09982 0.12459 0.15430 0.15598 0.15786 Eigenvalues --- 0.15955 0.15998 0.16000 0.16004 0.19136 Eigenvalues --- 0.19701 0.20923 0.22712 0.24395 0.24953 Eigenvalues --- 0.25147 0.29521 0.30575 0.32170 0.34186 Eigenvalues --- 0.34679 0.34812 0.35183 0.35250 0.35261 Eigenvalues --- 0.35287 0.35399 0.35472 0.45335 0.50030 Eigenvalues --- 0.57256 0.58569 0.64714 0.804291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.09764806D-04 EMin= 6.82018214D-03 Quartic linear search produced a step of 0.02761. Iteration 1 RMS(Cart)= 0.02067545 RMS(Int)= 0.00011962 Iteration 2 RMS(Cart)= 0.00019729 RMS(Int)= 0.00002504 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002504 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58698 0.00050 0.00009 0.00005 0.00015 2.58713 R2 2.70662 -0.00089 0.00033 0.00092 0.00127 2.70789 R3 2.06464 -0.00032 0.00000 -0.00138 -0.00138 2.06326 R4 2.06239 0.00005 0.00009 0.00096 0.00105 2.06344 R5 4.61900 0.00466 0.00000 0.00000 0.00000 4.61900 R6 2.78425 0.00161 0.00008 0.00469 0.00475 2.78900 R7 2.59038 0.00027 0.00018 -0.00010 0.00009 2.59048 R8 2.06303 -0.00011 0.00007 0.00011 0.00018 2.06321 R9 3.82094 0.01137 0.00000 0.00000 0.00000 3.82094 R10 2.80614 0.00054 0.00011 0.00238 0.00249 2.80863 R11 2.05249 -0.00022 0.00002 -0.00076 -0.00073 2.05175 R12 2.68979 -0.00012 -0.00015 -0.00141 -0.00157 2.68823 R13 2.73267 0.00352 -0.00062 0.00509 0.00447 2.73715 R14 2.81445 -0.00103 0.00012 -0.00134 -0.00125 2.81320 R15 2.53179 0.00072 0.00000 0.00074 0.00074 2.53252 R16 2.53540 0.00058 0.00001 0.00060 0.00062 2.53601 R17 2.04261 -0.00004 -0.00002 -0.00034 -0.00037 2.04224 R18 2.04170 0.00017 0.00003 0.00086 0.00089 2.04258 R19 2.03958 0.00009 0.00002 0.00058 0.00060 2.04017 R20 2.03983 -0.00002 0.00002 0.00033 0.00035 2.04018 A1 2.10137 -0.00042 0.00003 -0.00233 -0.00234 2.09903 A2 2.10938 0.00036 0.00015 0.00415 0.00430 2.11368 A3 2.06577 0.00004 -0.00018 -0.00097 -0.00114 2.06463 A4 2.10394 -0.00020 0.00017 0.00148 0.00168 2.10561 A5 2.12467 0.00013 0.00001 -0.00163 -0.00170 2.12297 A6 2.03138 0.00006 -0.00014 -0.00123 -0.00133 2.03005 A7 2.12682 -0.00044 0.00023 -0.00079 -0.00056 2.12626 A8 1.67636 -0.00087 -0.00038 -0.00609 -0.00647 1.66990 A9 2.10051 0.00056 0.00011 0.00237 0.00243 2.10294 A10 1.62100 0.00141 0.00043 0.01984 0.02027 1.64127 A11 2.04030 -0.00018 -0.00026 -0.00336 -0.00361 2.03669 A12 1.57667 -0.00022 -0.00049 -0.00426 -0.00473 1.57193 A13 2.06793 0.00008 0.00004 0.00131 0.00133 2.06926 A14 2.08085 -0.00022 -0.00025 -0.00375 -0.00400 2.07685 A15 2.12377 0.00012 0.00021 0.00267 0.00289 2.12666 A16 2.27647 0.00130 0.00040 0.00886 0.00927 2.28574 A17 2.05646 0.00096 0.00046 0.01546 0.01592 2.07237 A18 2.02108 -0.00043 0.00012 0.00009 0.00011 2.02119 A19 2.10208 0.00054 -0.00002 0.00142 0.00144 2.10352 A20 2.15944 -0.00011 -0.00007 -0.00135 -0.00138 2.15806 A21 2.01561 -0.00001 0.00008 0.00104 0.00101 2.01662 A22 2.11906 0.00008 -0.00015 -0.00238 -0.00248 2.11658 A23 2.14851 -0.00008 0.00007 0.00134 0.00147 2.14998 A24 2.15753 -0.00003 0.00003 0.00016 0.00019 2.15773 A25 2.15418 -0.00005 -0.00003 -0.00110 -0.00113 2.15304 A26 1.97147 0.00008 0.00000 0.00093 0.00093 1.97240 A27 2.15877 -0.00008 -0.00002 -0.00098 -0.00100 2.15777 A28 2.15479 -0.00002 0.00003 -0.00005 -0.00002 2.15477 A29 1.96958 0.00010 -0.00001 0.00100 0.00100 1.97058 D1 3.03860 -0.00020 0.00000 -0.00506 -0.00502 3.03357 D2 -0.34109 -0.00029 0.00019 -0.01215 -0.01193 -0.35302 D3 0.02291 -0.00009 0.00000 -0.01296 -0.01295 0.00996 D4 2.92641 -0.00017 0.00019 -0.02005 -0.01986 2.90655 D5 0.00240 0.00007 0.00020 -0.00139 -0.00118 0.00122 D6 -2.98573 0.00020 0.00023 -0.00326 -0.00302 -2.98875 D7 3.02119 -0.00001 0.00022 0.00669 0.00692 3.02810 D8 0.03306 0.00012 0.00025 0.00482 0.00508 0.03814 D9 0.23589 0.00042 -0.00001 0.02780 0.02780 0.26369 D10 -2.90540 0.00028 -0.00022 0.02652 0.02631 -2.87909 D11 -3.13443 0.00030 0.00021 0.02134 0.02157 -3.11286 D12 0.00746 0.00016 0.00000 0.02006 0.02008 0.02754 D13 -2.91008 -0.00014 -0.00027 -0.01250 -0.01278 -2.92286 D14 0.07409 -0.00030 -0.00035 -0.01118 -0.01152 0.06257 D15 -1.21370 0.00090 0.00003 0.00710 0.00714 -1.20656 D16 1.77048 0.00074 -0.00004 0.00843 0.00840 1.77887 D17 0.42604 0.00021 -0.00075 -0.00114 -0.00190 0.42414 D18 -2.87298 0.00005 -0.00082 0.00019 -0.00064 -2.87361 D19 0.92555 0.00029 0.00026 -0.00657 -0.00631 0.91924 D20 3.06293 -0.00004 0.00051 -0.00502 -0.00451 3.05842 D21 -1.17897 -0.00018 0.00024 -0.00800 -0.00776 -1.18673 D22 -0.50645 -0.00001 0.00088 0.01761 0.01851 -0.48795 D23 2.59963 0.00011 0.00147 0.02271 0.02421 2.62384 D24 2.82030 0.00036 0.00037 0.02819 0.02856 2.84886 D25 -0.35679 0.00047 0.00097 0.03329 0.03426 -0.32254 D26 1.19022 -0.00111 0.00016 0.00822 0.00837 1.19859 D27 -1.98688 -0.00099 0.00075 0.01331 0.01407 -1.97281 D28 -1.90043 0.00021 -0.00151 0.01881 0.01731 -1.88312 D29 0.17008 -0.00035 -0.00047 -0.02915 -0.02962 0.14046 D30 -2.97182 -0.00020 -0.00026 -0.02785 -0.02810 -2.99991 D31 -2.93471 -0.00048 -0.00109 -0.03450 -0.03558 -2.97028 D32 0.20658 -0.00034 -0.00088 -0.03320 -0.03406 0.17252 D33 -3.09128 -0.00011 -0.00064 -0.00850 -0.00913 -3.10042 D34 0.04896 -0.00024 -0.00065 -0.01286 -0.01351 0.03545 D35 0.01188 0.00001 0.00001 -0.00294 -0.00293 0.00894 D36 -3.13107 -0.00011 0.00000 -0.00731 -0.00731 -3.13838 D37 -3.14017 0.00002 0.00015 -0.00061 -0.00046 -3.14063 D38 0.01263 0.00009 0.00020 0.00232 0.00252 0.01514 D39 0.00175 -0.00013 -0.00008 -0.00199 -0.00207 -0.00032 D40 -3.12864 -0.00006 -0.00003 0.00094 0.00091 -3.12773 Item Value Threshold Converged? Maximum Force 0.003482 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.071502 0.001800 NO RMS Displacement 0.020664 0.001200 NO Predicted change in Energy=-1.062240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649338 -0.264851 1.710306 2 6 0 -0.181462 0.886258 1.135555 3 6 0 0.622294 -1.580354 0.140870 4 6 0 -0.241629 -1.542075 1.204507 5 1 0 -1.418548 -0.236407 2.484647 6 1 0 -0.731432 -2.436497 1.577247 7 1 0 0.811611 -2.501246 -0.414248 8 1 0 -0.563883 1.859929 1.448643 9 16 0 -1.392152 0.371467 -0.924465 10 8 0 -2.748423 0.619301 -0.574107 11 8 0 -0.697186 -0.865841 -1.214395 12 6 0 1.528943 -0.435616 -0.135802 13 6 0 1.044145 0.898313 0.313391 14 6 0 2.717186 -0.634856 -0.722654 15 1 0 3.430229 0.154462 -0.913640 16 1 0 3.063365 -1.605198 -1.049634 17 6 0 1.663097 2.047730 0.002423 18 1 0 2.559964 2.100933 -0.596213 19 1 0 1.322477 3.016370 0.336016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369050 0.000000 3 C 2.410545 2.778415 0.000000 4 C 1.432956 2.430056 1.370821 0.000000 5 H 1.091831 2.147279 3.385929 2.174549 0.000000 6 H 2.177267 3.396801 2.151449 1.085741 2.477075 7 H 3.413146 3.855290 1.091806 2.156314 4.301941 8 H 2.142535 1.091927 3.866889 3.425942 2.489654 9 S 2.810461 2.444271 3.000422 3.085104 3.462982 10 O 3.225900 3.095724 4.087959 3.757530 3.443368 11 O 2.986195 2.976254 2.021955 2.552629 3.820924 12 C 2.860452 2.507825 1.486266 2.481049 3.948941 13 C 2.484393 1.475876 2.520221 2.898758 3.473730 14 C 4.170094 3.764158 2.455242 3.645762 5.248793 15 H 4.868653 4.216519 3.464979 4.565887 5.933950 16 H 4.816427 4.638028 2.716017 4.001015 5.869606 17 C 3.689478 2.456706 3.776961 4.237887 4.568944 18 H 4.606146 3.462639 4.224894 4.935891 5.548280 19 H 4.067326 2.727357 4.653838 4.896951 4.765542 6 7 8 9 10 6 H 0.000000 7 H 2.520164 0.000000 8 H 4.301615 4.937833 0.000000 9 S 3.818347 3.656415 2.921162 0.000000 10 O 4.246702 4.736793 3.225352 1.422548 0.000000 11 O 3.203342 2.364584 3.813052 1.448436 2.612123 12 C 3.470931 2.204297 3.487107 3.131480 4.427282 13 C 3.983838 3.484327 2.190720 2.783055 3.905007 14 C 4.519781 2.685097 4.658744 4.235572 5.609622 15 H 5.498819 3.762890 4.943878 4.827273 6.205409 16 H 4.689568 2.505397 5.604054 4.875911 6.241106 17 C 5.321855 4.646701 2.662004 3.606040 4.672720 18 H 6.012112 4.926449 3.741382 4.326432 5.511324 19 H 5.957597 5.591777 2.476621 3.994187 4.811080 11 12 13 14 15 11 O 0.000000 12 C 2.510799 0.000000 13 C 2.911805 1.488681 0.000000 14 C 3.457326 1.340154 2.494607 0.000000 15 H 4.262280 2.137314 2.784298 1.080707 0.000000 16 H 3.836085 2.134822 3.493230 1.080889 1.802633 17 C 3.942142 2.490806 1.341999 2.972054 2.747070 18 H 4.448923 2.776520 2.138078 2.743218 2.155660 19 H 4.642669 3.490193 2.136386 4.049376 3.767596 16 17 18 19 16 H 0.000000 17 C 4.051106 0.000000 18 H 3.767547 1.079614 0.000000 19 H 5.129290 1.079616 1.799570 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 -0.522817 -0.482127 1.746897 2 6 0 -0.139723 0.744864 1.275699 3 6 0 0.733616 -1.561134 -0.004630 4 6 0 -0.078609 -1.677581 1.093496 5 1 0 -1.254088 -0.573799 2.552461 6 1 0 -0.505815 -2.630159 1.391697 7 1 0 0.940270 -2.409222 -0.660435 8 1 0 -0.553312 1.659778 1.704863 9 16 0 -1.422379 0.379089 -0.772584 10 8 0 -2.770511 0.517324 -0.340062 11 8 0 -0.683070 -0.783428 -1.219734 12 6 0 1.569198 -0.347501 -0.199262 13 6 0 1.042590 0.905948 0.407137 14 6 0 2.735884 -0.422296 -0.854444 15 1 0 3.399708 0.419229 -0.992654 16 1 0 3.112482 -1.334417 -1.295500 17 6 0 1.589264 2.112406 0.191338 18 1 0 2.452442 2.274062 -0.436641 19 1 0 1.218615 3.022457 0.638546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5236192 0.9335005 0.8560090 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 346.6586367829 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 PreOpt TS PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006142 -0.000593 0.002075 Ang= 0.75 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) = 0.498563396837E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000461649 -0.001409881 0.000183541 2 6 0.002009600 0.001574557 0.003075062 3 6 0.007415490 -0.003805651 0.006233771 4 6 -0.000490991 0.001094655 0.000716565 5 1 -0.000112052 0.000123761 -0.000264349 6 1 0.000202607 -0.000110375 -0.000107743 7 1 0.000156929 -0.000124921 0.000755589 8 1 -0.000096364 -0.000358629 -0.000091352 9 16 -0.001669903 -0.000638558 -0.003153018 10 8 -0.000237884 0.000141754 0.000042278 11 8 -0.007034443 0.004076012 -0.007213479 12 6 -0.000563630 0.000304043 0.000395712 13 6 -0.000516552 -0.000722581 -0.000660993 14 6 0.000293568 -0.000185837 -0.000190023 15 1 -0.000030710 0.000018873 -0.000011254 16 1 -0.000037928 0.000082769 -0.000045056 17 6 0.000286448 0.000116355 0.000333005 18 1 -0.000016670 -0.000015125 0.000105812 19 1 -0.000019161 -0.000161220 -0.000104068 ------------------------------------------------------------------- Cartesian Forces: Max 0.007415490 RMS 0.002147940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010867455 RMS 0.001251002 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 7 6 8 9 10 DE= -1.26D-04 DEPred=-1.06D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 6.0000D-01 3.3643D-01 Trust test= 1.19D+00 RLast= 1.12D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00505 0.00875 0.00993 0.01262 0.01445 Eigenvalues --- 0.01543 0.01771 0.02107 0.02734 0.02874 Eigenvalues --- 0.02885 0.02952 0.03112 0.03259 0.04726 Eigenvalues --- 0.10008 0.12077 0.15421 0.15594 0.15812 Eigenvalues --- 0.15978 0.15998 0.16000 0.16006 0.19118 Eigenvalues --- 0.20390 0.20850 0.22612 0.24554 0.24952 Eigenvalues --- 0.25188 0.29497 0.31201 0.32159 0.34099 Eigenvalues --- 0.34731 0.34816 0.35246 0.35259 0.35281 Eigenvalues --- 0.35286 0.35406 0.35469 0.44772 0.49979 Eigenvalues --- 0.57240 0.58160 0.67661 0.806191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.62582503D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25900 -0.25900 Iteration 1 RMS(Cart)= 0.01710547 RMS(Int)= 0.00008439 Iteration 2 RMS(Cart)= 0.00013267 RMS(Int)= 0.00001252 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001252 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58713 0.00026 0.00004 0.00083 0.00087 2.58800 R2 2.70789 -0.00119 0.00033 -0.00126 -0.00093 2.70697 R3 2.06326 -0.00011 -0.00036 -0.00050 -0.00086 2.06241 R4 2.06344 -0.00031 0.00027 -0.00080 -0.00053 2.06291 R5 4.61900 0.00387 0.00000 0.00000 0.00000 4.61900 R6 2.78900 -0.00009 0.00123 -0.00064 0.00058 2.78958 R7 2.59048 0.00018 0.00002 0.00086 0.00089 2.59136 R8 2.06321 -0.00025 0.00005 -0.00065 -0.00060 2.06261 R9 3.82094 0.01087 0.00000 0.00000 0.00000 3.82094 R10 2.80863 -0.00052 0.00065 -0.00174 -0.00110 2.80753 R11 2.05175 -0.00004 -0.00019 -0.00014 -0.00033 2.05142 R12 2.68823 0.00026 -0.00041 -0.00010 -0.00050 2.68772 R13 2.73715 0.00030 0.00116 -0.00110 0.00006 2.73721 R14 2.81320 -0.00055 -0.00032 -0.00101 -0.00135 2.81185 R15 2.53252 0.00032 0.00019 0.00046 0.00065 2.53318 R16 2.53601 -0.00001 0.00016 -0.00018 -0.00002 2.53599 R17 2.04224 0.00000 -0.00009 -0.00012 -0.00022 2.04202 R18 2.04258 -0.00007 0.00023 -0.00015 0.00008 2.04266 R19 2.04017 -0.00007 0.00015 -0.00021 -0.00006 2.04012 R20 2.04018 -0.00017 0.00009 -0.00052 -0.00043 2.03975 A1 2.09903 -0.00011 -0.00061 -0.00034 -0.00096 2.09807 A2 2.11368 -0.00010 0.00111 -0.00076 0.00035 2.11403 A3 2.06463 0.00018 -0.00029 0.00040 0.00010 2.06473 A4 2.10561 -0.00014 0.00043 0.00008 0.00053 2.10614 A5 2.12297 -0.00011 -0.00044 -0.00122 -0.00169 2.12128 A6 2.03005 0.00026 -0.00034 0.00174 0.00141 2.03146 A7 2.12626 -0.00042 -0.00014 -0.00246 -0.00262 2.12364 A8 1.66990 0.00001 -0.00167 -0.00017 -0.00185 1.66805 A9 2.10294 0.00018 0.00063 0.00031 0.00091 2.10385 A10 1.64127 0.00071 0.00525 0.00984 0.01511 1.65638 A11 2.03669 0.00022 -0.00094 0.00102 0.00008 2.03677 A12 1.57193 -0.00063 -0.00123 -0.00393 -0.00516 1.56677 A13 2.06926 0.00010 0.00035 0.00111 0.00145 2.07071 A14 2.07685 0.00016 -0.00104 0.00063 -0.00040 2.07645 A15 2.12666 -0.00027 0.00075 -0.00195 -0.00120 2.12546 A16 2.28574 0.00026 0.00240 0.00216 0.00456 2.29030 A17 2.07237 -0.00047 0.00412 0.00349 0.00758 2.07996 A18 2.02119 -0.00025 0.00003 0.00018 0.00016 2.02135 A19 2.10352 0.00010 0.00037 -0.00023 0.00016 2.10368 A20 2.15806 0.00015 -0.00036 0.00014 -0.00020 2.15786 A21 2.01662 0.00018 0.00026 0.00166 0.00185 2.01848 A22 2.11658 -0.00008 -0.00064 -0.00146 -0.00211 2.11447 A23 2.14998 -0.00010 0.00038 -0.00019 0.00019 2.15017 A24 2.15773 -0.00005 0.00005 -0.00030 -0.00025 2.15748 A25 2.15304 0.00004 -0.00029 0.00012 -0.00018 2.15287 A26 1.97240 0.00001 0.00024 0.00019 0.00043 1.97284 A27 2.15777 0.00002 -0.00026 -0.00001 -0.00027 2.15749 A28 2.15477 -0.00004 -0.00001 -0.00030 -0.00031 2.15446 A29 1.97058 0.00003 0.00026 0.00031 0.00057 1.97115 D1 3.03357 -0.00013 -0.00130 -0.00253 -0.00382 3.02975 D2 -0.35302 -0.00007 -0.00309 0.00064 -0.00244 -0.35546 D3 0.00996 0.00013 -0.00335 0.00449 0.00114 0.01110 D4 2.90655 0.00019 -0.00514 0.00766 0.00252 2.90908 D5 0.00122 0.00012 -0.00031 -0.00146 -0.00176 -0.00054 D6 -2.98875 0.00026 -0.00078 0.00020 -0.00058 -2.98933 D7 3.02810 -0.00015 0.00179 -0.00836 -0.00656 3.02154 D8 0.03814 -0.00001 0.00131 -0.00670 -0.00538 0.03276 D9 0.26369 0.00005 0.00720 0.00417 0.01138 0.27507 D10 -2.87909 0.00018 0.00681 0.01794 0.02475 -2.85433 D11 -3.11286 0.00005 0.00559 0.00702 0.01261 -3.10025 D12 0.02754 0.00018 0.00520 0.02078 0.02599 0.05353 D13 -2.92286 -0.00005 -0.00331 -0.00851 -0.01181 -2.93468 D14 0.06257 -0.00015 -0.00298 -0.00997 -0.01295 0.04962 D15 -1.20656 0.00073 0.00185 0.00264 0.00450 -1.20206 D16 1.77887 0.00063 0.00217 0.00118 0.00336 1.78223 D17 0.42414 0.00002 -0.00049 -0.00201 -0.00251 0.42163 D18 -2.87361 -0.00008 -0.00017 -0.00348 -0.00365 -2.87726 D19 0.91924 0.00029 -0.00163 0.00965 0.00801 0.92724 D20 3.05842 -0.00002 -0.00117 0.00872 0.00757 3.06600 D21 -1.18673 0.00018 -0.00201 0.00980 0.00778 -1.17895 D22 -0.48795 0.00000 0.00479 0.00680 0.01159 -0.47636 D23 2.62384 0.00006 0.00627 0.00991 0.01618 2.64002 D24 2.84886 0.00014 0.00740 0.01337 0.02076 2.86962 D25 -0.32254 0.00020 0.00887 0.01648 0.02535 -0.29719 D26 1.19859 -0.00035 0.00217 0.00429 0.00644 1.20503 D27 -1.97281 -0.00029 0.00364 0.00740 0.01103 -1.96178 D28 -1.88312 -0.00006 0.00448 -0.01922 -0.01474 -1.89786 D29 0.14046 -0.00004 -0.00767 -0.00729 -0.01496 0.12551 D30 -2.99991 -0.00017 -0.00728 -0.02135 -0.02863 -3.02855 D31 -2.97028 -0.00009 -0.00921 -0.01050 -0.01971 -2.99000 D32 0.17252 -0.00022 -0.00882 -0.02456 -0.03339 0.13913 D33 -3.10042 -0.00005 -0.00237 -0.00393 -0.00629 -3.10671 D34 0.03545 0.00003 -0.00350 -0.00054 -0.00403 0.03142 D35 0.00894 0.00000 -0.00076 -0.00056 -0.00132 0.00762 D36 -3.13838 0.00008 -0.00189 0.00283 0.00094 -3.13744 D37 -3.14063 -0.00014 -0.00012 -0.01022 -0.01033 3.13222 D38 0.01514 -0.00014 0.00065 -0.00997 -0.00931 0.00584 D39 -0.00032 0.00000 -0.00054 0.00462 0.00408 0.00376 D40 -3.12773 0.00000 0.00024 0.00487 0.00510 -3.12263 Item Value Threshold Converged? Maximum Force 0.001133 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.062111 0.001800 NO RMS Displacement 0.017106 0.001200 NO Predicted change in Energy=-3.188956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651147 -0.262789 1.711957 2 6 0 -0.187198 0.886987 1.130298 3 6 0 0.626789 -1.582525 0.149656 4 6 0 -0.237061 -1.540420 1.213812 5 1 0 -1.424239 -0.233366 2.481741 6 1 0 -0.722869 -2.434704 1.591568 7 1 0 0.826305 -2.509901 -0.390262 8 1 0 -0.576036 1.860800 1.433916 9 16 0 -1.390269 0.367116 -0.932907 10 8 0 -2.748062 0.628663 -0.599923 11 8 0 -0.696452 -0.874806 -1.205508 12 6 0 1.526162 -0.435639 -0.138504 13 6 0 1.041435 0.897051 0.312082 14 6 0 2.707298 -0.631210 -0.741504 15 1 0 3.412777 0.161223 -0.946508 16 1 0 3.053261 -1.601049 -1.070337 17 6 0 1.670928 2.045440 0.019029 18 1 0 2.575355 2.098279 -0.568100 19 1 0 1.332280 3.012669 0.357943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369511 0.000000 3 C 2.411557 2.778979 0.000000 4 C 1.432465 2.429355 1.371291 0.000000 5 H 1.091378 2.147524 3.386085 2.173804 0.000000 6 H 2.176432 3.396078 2.151023 1.085566 2.475928 7 H 3.413459 3.857220 1.091487 2.154923 4.300693 8 H 2.143030 1.091645 3.866859 3.425149 2.490566 9 S 2.817514 2.444271 3.006920 3.094670 3.467211 10 O 3.246002 3.101358 4.103760 3.781491 3.462984 11 O 2.981312 2.969722 2.021955 2.550919 3.812732 12 C 2.862648 2.508945 1.485683 2.481583 3.951135 13 C 2.483891 1.476184 2.519248 2.896366 3.473445 14 C 4.175447 3.766520 2.455134 3.649544 5.255206 15 H 4.874700 4.218966 3.464673 4.569889 5.941828 16 H 4.822317 4.640442 2.715970 4.005900 5.876719 17 C 3.685914 2.455518 3.777489 4.233949 4.564863 18 H 4.602566 3.461717 4.226157 4.932041 5.543903 19 H 4.061522 2.724678 4.653698 4.891417 4.758746 6 7 8 9 10 6 H 0.000000 7 H 2.516594 0.000000 8 H 4.300904 4.939354 0.000000 9 S 3.829960 3.672178 2.914776 0.000000 10 O 4.276478 4.761370 3.220615 1.422282 0.000000 11 O 3.202751 2.378434 3.803236 1.448470 2.614624 12 C 3.470958 2.203575 3.487890 3.127469 4.428842 13 C 3.981262 3.485239 2.191697 2.782807 3.906927 14 C 4.523479 2.681601 4.660777 4.221771 5.600739 15 H 5.503111 3.759541 4.946272 4.807477 6.188260 16 H 4.694665 2.499569 5.606022 4.861844 6.232837 17 C 5.317409 4.651026 2.661737 3.618547 4.681649 18 H 6.007528 4.932152 3.741087 4.342371 5.522641 19 H 5.951416 5.595945 2.475114 4.009678 4.821845 11 12 13 14 15 11 O 0.000000 12 C 2.504272 0.000000 13 C 2.909091 1.487969 0.000000 14 C 3.443857 1.340499 2.494138 0.000000 15 H 4.245727 2.137389 2.783658 1.080591 0.000000 16 H 3.821786 2.135070 3.492711 1.080931 1.802829 17 C 3.953710 2.490287 1.341991 2.969331 2.741637 18 H 4.466570 2.775986 2.137891 2.738172 2.143980 19 H 4.655384 3.489252 2.136008 4.046889 3.763084 16 17 18 19 16 H 0.000000 17 C 4.049006 0.000000 18 H 3.763730 1.079583 0.000000 19 H 5.127198 1.079387 1.799694 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 -0.517596 -0.482266 1.752667 2 6 0 -0.141606 0.744728 1.274463 3 6 0 0.740090 -1.562944 0.001676 4 6 0 -0.067981 -1.677496 1.103645 5 1 0 -1.249906 -0.574192 2.556642 6 1 0 -0.488955 -2.630928 1.407291 7 1 0 0.956333 -2.417629 -0.641828 8 1 0 -0.561312 1.659596 1.697019 9 16 0 -1.423942 0.375554 -0.773411 10 8 0 -2.773661 0.527444 -0.351421 11 8 0 -0.685276 -0.792264 -1.207739 12 6 0 1.565867 -0.345430 -0.205704 13 6 0 1.040608 0.905552 0.405196 14 6 0 2.722035 -0.413573 -0.880664 15 1 0 3.376139 0.432825 -1.033754 16 1 0 3.097464 -1.324223 -1.325838 17 6 0 1.596869 2.110433 0.205763 18 1 0 2.465692 2.272379 -0.414254 19 1 0 1.229391 3.017849 0.660332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5184790 0.9325494 0.8564051 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 346.5971025807 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 PreOpt TS PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000116 -0.001004 -0.000303 Ang= 0.12 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) = 0.495213222683E-02 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283828 -0.000673957 -0.000624992 2 6 0.001636544 0.001038952 0.002782089 3 6 0.007368680 -0.003852619 0.007405314 4 6 -0.000275817 0.000825539 0.000288648 5 1 -0.000086805 0.000175683 0.000022427 6 1 0.000207548 -0.000235576 0.000004725 7 1 -0.000203348 -0.000031390 0.000220752 8 1 0.000043792 -0.000274260 0.000061903 9 16 -0.001244237 -0.001036702 -0.002952560 10 8 -0.000128782 0.000004470 0.000153273 11 8 -0.007355846 0.004057040 -0.007524909 12 6 -0.000294505 0.000171601 -0.000208184 13 6 -0.000174335 -0.000234231 0.000510936 14 6 0.000033345 -0.000230810 -0.000151508 15 1 0.000056598 0.000017520 0.000038641 16 1 -0.000026623 0.000122541 -0.000002885 17 6 0.000257681 0.000135717 0.000106107 18 1 -0.000052931 0.000046585 -0.000004003 19 1 -0.000044787 -0.000026102 -0.000125775 ------------------------------------------------------------------- Cartesian Forces: Max 0.007524909 RMS 0.002203859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010749253 RMS 0.001218670 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 7 6 8 9 10 11 DE= -3.35D-05 DEPred=-3.19D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 6.0000D-01 2.5603D-01 Trust test= 1.05D+00 RLast= 8.53D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00343 0.00876 0.00995 0.01255 0.01449 Eigenvalues --- 0.01629 0.01986 0.02088 0.02762 0.02871 Eigenvalues --- 0.02918 0.02952 0.03106 0.03260 0.04862 Eigenvalues --- 0.11491 0.11777 0.15151 0.15589 0.15806 Eigenvalues --- 0.15974 0.16000 0.16005 0.16014 0.19145 Eigenvalues --- 0.20121 0.20948 0.23062 0.24380 0.24938 Eigenvalues --- 0.25302 0.29606 0.31217 0.32185 0.34327 Eigenvalues --- 0.34652 0.34786 0.35242 0.35260 0.35278 Eigenvalues --- 0.35331 0.35400 0.35513 0.46164 0.49475 Eigenvalues --- 0.57288 0.57918 0.67094 0.806021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-8.38265105D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96953 0.15340 -0.12293 Iteration 1 RMS(Cart)= 0.00951566 RMS(Int)= 0.00002361 Iteration 2 RMS(Cart)= 0.00003517 RMS(Int)= 0.00001289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001289 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58800 -0.00014 -0.00001 0.00053 0.00053 2.58853 R2 2.70697 -0.00068 0.00018 -0.00144 -0.00124 2.70572 R3 2.06241 0.00008 -0.00014 0.00020 0.00005 2.06246 R4 2.06291 -0.00024 0.00015 -0.00075 -0.00061 2.06230 R5 4.61900 0.00362 0.00000 0.00000 0.00000 4.61900 R6 2.78958 -0.00021 0.00057 -0.00026 0.00030 2.78988 R7 2.59136 -0.00014 -0.00002 0.00105 0.00104 2.59241 R8 2.06261 -0.00012 0.00004 -0.00039 -0.00035 2.06226 R9 3.82094 0.01075 0.00000 0.00000 0.00000 3.82094 R10 2.80753 -0.00005 0.00034 0.00002 0.00035 2.80789 R11 2.05142 0.00010 -0.00008 0.00035 0.00027 2.05169 R12 2.68772 0.00016 -0.00018 0.00026 0.00009 2.68781 R13 2.73721 -0.00037 0.00055 -0.00128 -0.00073 2.73648 R14 2.81185 0.00002 -0.00011 0.00004 -0.00008 2.81177 R15 2.53318 0.00012 0.00007 0.00040 0.00048 2.53365 R16 2.53599 0.00021 0.00008 0.00040 0.00048 2.53647 R17 2.04202 0.00004 -0.00004 0.00011 0.00007 2.04209 R18 2.04266 -0.00012 0.00011 -0.00033 -0.00023 2.04244 R19 2.04012 -0.00004 0.00007 -0.00014 -0.00006 2.04005 R20 2.03975 -0.00005 0.00006 -0.00024 -0.00018 2.03956 A1 2.09807 0.00017 -0.00026 0.00027 0.00000 2.09807 A2 2.11403 -0.00026 0.00052 -0.00104 -0.00052 2.11352 A3 2.06473 0.00009 -0.00014 0.00091 0.00078 2.06551 A4 2.10614 -0.00012 0.00019 -0.00096 -0.00076 2.10538 A5 2.12128 -0.00004 -0.00016 -0.00077 -0.00097 2.12031 A6 2.03146 0.00015 -0.00021 0.00101 0.00082 2.03228 A7 2.12364 -0.00023 0.00001 -0.00227 -0.00225 2.12139 A8 1.66805 -0.00017 -0.00074 0.00018 -0.00055 1.66749 A9 2.10385 0.00004 0.00027 0.00049 0.00073 2.10457 A10 1.65638 0.00025 0.00203 0.00215 0.00418 1.66056 A11 2.03677 0.00020 -0.00045 0.00154 0.00110 2.03787 A12 1.56677 -0.00015 -0.00042 -0.00102 -0.00144 1.56533 A13 2.07071 -0.00002 0.00012 0.00013 0.00024 2.07096 A14 2.07645 0.00023 -0.00048 0.00144 0.00097 2.07742 A15 2.12546 -0.00022 0.00039 -0.00170 -0.00130 2.12416 A16 2.29030 -0.00004 0.00100 0.00024 0.00124 2.29154 A17 2.07996 -0.00127 0.00173 -0.00080 0.00093 2.08089 A18 2.02135 -0.00010 0.00001 0.00029 0.00024 2.02159 A19 2.10368 -0.00004 0.00017 -0.00047 -0.00027 2.10341 A20 2.15786 0.00014 -0.00016 0.00014 0.00000 2.15786 A21 2.01848 -0.00004 0.00007 0.00063 0.00064 2.01912 A22 2.11447 0.00004 -0.00024 -0.00027 -0.00048 2.11399 A23 2.15017 0.00000 0.00017 -0.00034 -0.00014 2.15003 A24 2.15748 -0.00001 0.00003 -0.00012 -0.00009 2.15739 A25 2.15287 0.00003 -0.00013 0.00022 0.00009 2.15295 A26 1.97284 -0.00003 0.00010 -0.00010 0.00000 1.97283 A27 2.15749 0.00005 -0.00011 0.00033 0.00021 2.15770 A28 2.15446 -0.00001 0.00001 -0.00014 -0.00014 2.15432 A29 1.97115 -0.00004 0.00010 -0.00014 -0.00003 1.97111 D1 3.02975 0.00005 -0.00050 0.00407 0.00357 3.03332 D2 -0.35546 0.00000 -0.00139 0.00066 -0.00072 -0.35618 D3 0.01110 0.00002 -0.00163 0.00260 0.00098 0.01207 D4 2.90908 -0.00003 -0.00252 -0.00081 -0.00332 2.90575 D5 -0.00054 -0.00008 -0.00009 -0.00615 -0.00624 -0.00678 D6 -2.98933 0.00001 -0.00035 -0.00511 -0.00546 -2.99479 D7 3.02154 -0.00008 0.00105 -0.00485 -0.00380 3.01774 D8 0.03276 0.00001 0.00079 -0.00382 -0.00302 0.02973 D9 0.27507 0.00010 0.00307 0.00929 0.01237 0.28744 D10 -2.85433 0.00000 0.00248 0.00769 0.01018 -2.84416 D11 -3.10025 0.00002 0.00227 0.00577 0.00805 -3.09220 D12 0.05353 -0.00008 0.00168 0.00417 0.00585 0.05938 D13 -2.93468 0.00016 -0.00121 0.00036 -0.00085 -2.93553 D14 0.04962 0.00010 -0.00102 -0.00041 -0.00143 0.04819 D15 -1.20206 0.00031 0.00074 0.00259 0.00333 -1.19873 D16 1.78223 0.00025 0.00093 0.00181 0.00275 1.78498 D17 0.42163 0.00004 -0.00016 0.00157 0.00141 0.42304 D18 -2.87726 -0.00002 0.00003 0.00079 0.00082 -2.87644 D19 0.92724 0.00013 -0.00102 0.00246 0.00143 0.92867 D20 3.06600 -0.00009 -0.00079 0.00054 -0.00024 3.06576 D21 -1.17895 0.00011 -0.00119 0.00207 0.00089 -1.17807 D22 -0.47636 0.00013 0.00192 0.00853 0.01045 -0.46591 D23 2.64002 0.00009 0.00248 0.00673 0.00922 2.64924 D24 2.86962 0.00007 0.00288 0.01012 0.01300 2.88262 D25 -0.29719 0.00003 0.00344 0.00833 0.01177 -0.28542 D26 1.20503 -0.00015 0.00083 0.00817 0.00900 1.21402 D27 -1.96178 -0.00019 0.00139 0.00637 0.00776 -1.95402 D28 -1.89786 0.00024 0.00258 0.00192 0.00450 -1.89336 D29 0.12551 -0.00021 -0.00318 -0.01322 -0.01640 0.10911 D30 -3.02855 -0.00010 -0.00258 -0.01158 -0.01416 -3.04271 D31 -2.99000 -0.00016 -0.00377 -0.01135 -0.01512 -3.00512 D32 0.13913 -0.00006 -0.00317 -0.00971 -0.01288 0.12625 D33 -3.10671 0.00007 -0.00093 0.00189 0.00095 -3.10575 D34 0.03142 0.00005 -0.00154 0.00231 0.00077 0.03219 D35 0.00762 0.00002 -0.00032 -0.00005 -0.00037 0.00725 D36 -3.13744 0.00000 -0.00093 0.00037 -0.00056 -3.13800 D37 3.13222 0.00009 0.00026 0.00116 0.00142 3.13364 D38 0.00584 -0.00005 0.00059 -0.00314 -0.00254 0.00329 D39 0.00376 -0.00002 -0.00038 -0.00057 -0.00095 0.00281 D40 -3.12263 -0.00016 -0.00004 -0.00487 -0.00491 -3.12754 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031654 0.001800 NO RMS Displacement 0.009514 0.001200 NO Predicted change in Energy=-1.002595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655624 -0.259890 1.708407 2 6 0 -0.190826 0.888970 1.124958 3 6 0 0.628720 -1.582454 0.153658 4 6 0 -0.235931 -1.537860 1.217773 5 1 0 -1.431581 -0.228579 2.475269 6 1 0 -0.717813 -2.432828 1.599332 7 1 0 0.831378 -2.513274 -0.378734 8 1 0 -0.581648 1.862610 1.425410 9 16 0 -1.391194 0.360136 -0.937544 10 8 0 -2.747881 0.622989 -0.600905 11 8 0 -0.696022 -0.881957 -1.203789 12 6 0 1.525026 -0.434517 -0.140768 13 6 0 1.043305 0.897538 0.314750 14 6 0 2.702183 -0.629260 -0.752316 15 1 0 3.405946 0.163642 -0.961546 16 1 0 3.046224 -1.598595 -1.084247 17 6 0 1.678731 2.045194 0.030612 18 1 0 2.586470 2.097726 -0.551350 19 1 0 1.339795 3.012231 0.369478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369792 0.000000 3 C 2.411630 2.779031 0.000000 4 C 1.431807 2.429023 1.371842 0.000000 5 H 1.091406 2.147494 3.386399 2.173728 0.000000 6 H 2.176563 3.396629 2.150874 1.085709 2.476983 7 H 3.412488 3.857622 1.091301 2.153930 4.299552 8 H 2.142560 1.091324 3.866627 3.424300 2.489510 9 S 2.815413 2.444271 3.007395 3.095547 3.463453 10 O 3.238818 3.096431 4.103021 3.779782 3.452631 11 O 2.978169 2.968917 2.021955 2.550658 3.808336 12 C 2.864468 2.509547 1.485870 2.482735 3.953174 13 C 2.483602 1.476343 2.519562 2.895352 3.472902 14 C 4.179289 3.768113 2.455323 3.652303 5.259834 15 H 4.878973 4.220943 3.464897 4.572506 5.947033 16 H 4.826462 4.641881 2.716063 4.009430 5.881993 17 C 3.684782 2.455543 3.778557 4.232442 4.562942 18 H 4.601742 3.461859 4.227712 4.930845 5.542279 19 H 4.059705 2.724296 4.654389 4.889361 4.755811 6 7 8 9 10 6 H 0.000000 7 H 2.513803 0.000000 8 H 4.301113 4.939629 0.000000 9 S 3.832731 3.675401 2.914849 0.000000 10 O 4.277878 4.764095 3.214838 1.422329 0.000000 11 O 3.203617 2.382196 3.802423 1.448083 2.615044 12 C 3.471530 2.204315 3.488234 3.125806 4.425809 13 C 3.980330 3.487043 2.192122 2.789951 3.909846 14 C 4.525425 2.681227 4.662129 4.215322 5.594126 15 H 5.505010 3.759514 4.948227 4.801222 6.181476 16 H 4.697395 2.497985 5.607118 4.852713 6.224204 17 C 5.315730 4.654589 2.662351 3.633343 4.692162 18 H 6.005800 4.936747 3.741634 4.357772 5.534673 19 H 5.949367 5.599064 2.475594 4.024949 4.833138 11 12 13 14 15 11 O 0.000000 12 C 2.502653 0.000000 13 C 2.915103 1.487926 0.000000 14 C 3.437365 1.340751 2.494317 0.000000 15 H 4.240059 2.137599 2.783811 1.080627 0.000000 16 H 3.812121 2.135246 3.492787 1.080812 1.802758 17 C 3.966285 2.490374 1.342242 2.968693 2.740052 18 H 4.480954 2.776238 2.138209 2.736829 2.140207 19 H 4.667379 3.489231 2.136078 4.046601 3.762322 16 17 18 19 16 H 0.000000 17 C 4.048475 0.000000 18 H 3.762732 1.079550 0.000000 19 H 5.126884 1.079291 1.799567 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 -0.523493 -0.458897 1.755186 2 6 0 -0.141469 0.761144 1.263367 3 6 0 0.735404 -1.564833 0.020815 4 6 0 -0.073539 -1.662950 1.124416 5 1 0 -1.258906 -0.537963 2.557735 6 1 0 -0.494471 -2.612432 1.440746 7 1 0 0.951192 -2.430473 -0.607707 8 1 0 -0.559015 1.681845 1.674408 9 16 0 -1.423319 0.369592 -0.780651 10 8 0 -2.770902 0.532491 -0.355795 11 8 0 -0.688399 -0.806253 -1.198056 12 6 0 1.563072 -0.351547 -0.204380 13 6 0 1.046992 0.906522 0.399646 14 6 0 2.714138 -0.429783 -0.887418 15 1 0 3.369985 0.412982 -1.052844 16 1 0 3.083175 -1.345556 -1.327104 17 6 0 1.614947 2.105700 0.197130 18 1 0 2.487766 2.257288 -0.419827 19 1 0 1.251468 3.018790 0.643246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5175399 0.9317491 0.8566176 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 346.5793424533 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 PreOpt TS PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005111 -0.000018 0.001869 Ang= 0.62 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) = 0.494133166461E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439030 -0.000298965 -0.000416713 2 6 0.001858952 0.000740364 0.002875097 3 6 0.007207807 -0.003590590 0.007837221 4 6 -0.000072215 0.000484701 -0.000229139 5 1 -0.000131904 0.000135723 -0.000014991 6 1 0.000189408 -0.000147312 0.000019615 7 1 -0.000169801 0.000012176 0.000005030 8 1 -0.000006699 -0.000110126 -0.000028071 9 16 -0.001241444 -0.000697502 -0.002632620 10 8 -0.000160176 -0.000033665 0.000044124 11 8 -0.007185249 0.003693521 -0.007635542 12 6 -0.000109477 -0.000078388 0.000047466 13 6 -0.000388050 0.000051477 0.000110517 14 6 -0.000183946 -0.000144617 -0.000012296 15 1 0.000023545 0.000012476 0.000012452 16 1 -0.000032099 0.000078905 -0.000026205 17 6 -0.000051275 -0.000120135 -0.000040796 18 1 0.000001486 0.000016883 0.000076798 19 1 0.000012108 -0.000004925 0.000008054 ------------------------------------------------------------------- Cartesian Forces: Max 0.007837221 RMS 0.002185496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010665075 RMS 0.001205018 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 7 6 8 9 10 11 12 DE= -1.08D-05 DEPred=-1.00D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 6.0000D-01 1.3759D-01 Trust test= 1.08D+00 RLast= 4.59D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00255 0.00884 0.01011 0.01303 0.01451 Eigenvalues --- 0.01634 0.01920 0.02233 0.02778 0.02848 Eigenvalues --- 0.02937 0.03068 0.03133 0.03461 0.05082 Eigenvalues --- 0.10372 0.12458 0.14740 0.15611 0.15797 Eigenvalues --- 0.15941 0.15999 0.16002 0.16005 0.19133 Eigenvalues --- 0.20420 0.21086 0.22942 0.24367 0.24932 Eigenvalues --- 0.25227 0.29652 0.31446 0.32245 0.34308 Eigenvalues --- 0.34689 0.34886 0.35212 0.35256 0.35267 Eigenvalues --- 0.35326 0.35410 0.35535 0.47361 0.50375 Eigenvalues --- 0.57342 0.58406 0.66641 0.805171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-6.79480382D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37408 -0.23181 -0.23864 0.09636 Iteration 1 RMS(Cart)= 0.00872997 RMS(Int)= 0.00001721 Iteration 2 RMS(Cart)= 0.00002914 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58853 -0.00028 0.00031 -0.00044 -0.00013 2.58840 R2 2.70572 -0.00040 -0.00072 -0.00078 -0.00150 2.70423 R3 2.06246 0.00009 0.00003 0.00029 0.00032 2.06278 R4 2.06230 -0.00010 -0.00040 -0.00019 -0.00059 2.06171 R5 4.61900 0.00351 0.00000 0.00000 0.00000 4.61900 R6 2.78988 -0.00045 -0.00026 -0.00061 -0.00087 2.78901 R7 2.59241 -0.00050 0.00051 -0.00083 -0.00032 2.59208 R8 2.06226 -0.00004 -0.00024 -0.00005 -0.00029 2.06197 R9 3.82094 0.01067 0.00000 0.00000 0.00000 3.82094 R10 2.80789 -0.00033 -0.00026 -0.00040 -0.00067 2.80722 R11 2.05169 0.00004 0.00012 0.00018 0.00030 2.05200 R12 2.68781 0.00016 0.00011 0.00020 0.00031 2.68812 R13 2.73648 -0.00006 -0.00070 0.00068 -0.00001 2.73647 R14 2.81177 -0.00004 -0.00010 0.00005 -0.00005 2.81172 R15 2.53365 -0.00015 0.00020 -0.00016 0.00004 2.53369 R16 2.53647 -0.00012 0.00012 -0.00004 0.00007 2.53654 R17 2.04209 0.00002 0.00003 0.00008 0.00011 2.04219 R18 2.04244 -0.00007 -0.00016 -0.00016 -0.00032 2.04212 R19 2.04005 -0.00004 -0.00009 -0.00006 -0.00015 2.03991 R20 2.03956 -0.00001 -0.00016 0.00006 -0.00011 2.03946 A1 2.09807 0.00012 0.00009 0.00024 0.00033 2.09840 A2 2.11352 -0.00020 -0.00056 -0.00084 -0.00139 2.11212 A3 2.06551 0.00008 0.00041 0.00061 0.00103 2.06653 A4 2.10538 -0.00002 -0.00037 0.00036 -0.00001 2.10537 A5 2.12031 -0.00004 -0.00044 -0.00023 -0.00067 2.11964 A6 2.03228 0.00006 0.00063 0.00081 0.00144 2.03372 A7 2.12139 -0.00012 -0.00116 -0.00094 -0.00210 2.11929 A8 1.66749 -0.00001 0.00015 0.00065 0.00080 1.66830 A9 2.10457 0.00008 0.00017 0.00051 0.00068 2.10525 A10 1.66056 0.00019 0.00176 -0.00023 0.00153 1.66210 A11 2.03787 0.00007 0.00077 0.00064 0.00142 2.03928 A12 1.56533 -0.00032 -0.00082 -0.00145 -0.00228 1.56305 A13 2.07096 -0.00004 0.00017 0.00018 0.00034 2.07129 A14 2.07742 0.00017 0.00069 0.00119 0.00188 2.07930 A15 2.12416 -0.00014 -0.00094 -0.00083 -0.00176 2.12240 A16 2.29154 -0.00017 0.00022 -0.00025 -0.00003 2.29151 A17 2.08089 -0.00127 -0.00011 -0.00142 -0.00154 2.07935 A18 2.02159 -0.00004 0.00010 0.00019 0.00028 2.02187 A19 2.10341 -0.00008 -0.00022 -0.00035 -0.00056 2.10284 A20 2.15786 0.00012 0.00010 0.00024 0.00035 2.15821 A21 2.01912 -0.00005 0.00041 0.00006 0.00046 2.01957 A22 2.11399 0.00001 -0.00024 -0.00008 -0.00032 2.11367 A23 2.15003 0.00004 -0.00017 0.00003 -0.00014 2.14989 A24 2.15739 -0.00001 -0.00009 -0.00004 -0.00013 2.15726 A25 2.15295 0.00002 0.00012 0.00004 0.00016 2.15311 A26 1.97283 -0.00001 -0.00003 0.00000 -0.00003 1.97281 A27 2.15770 0.00003 0.00014 0.00015 0.00029 2.15799 A28 2.15432 -0.00001 -0.00009 -0.00010 -0.00019 2.15413 A29 1.97111 -0.00002 -0.00003 -0.00008 -0.00011 1.97101 D1 3.03332 -0.00005 0.00128 -0.00435 -0.00308 3.03024 D2 -0.35618 -0.00001 0.00053 0.00029 0.00082 -0.35536 D3 0.01207 0.00003 0.00177 -0.00452 -0.00275 0.00933 D4 2.90575 0.00007 0.00103 0.00012 0.00115 2.90691 D5 -0.00678 0.00004 -0.00247 -0.00128 -0.00374 -0.01052 D6 -2.99479 0.00008 -0.00183 -0.00504 -0.00687 -3.00166 D7 3.01774 -0.00006 -0.00302 -0.00121 -0.00423 3.01351 D8 0.02973 -0.00002 -0.00239 -0.00497 -0.00736 0.02237 D9 0.28744 -0.00001 0.00357 0.00298 0.00655 0.29399 D10 -2.84416 -0.00002 0.00479 0.00231 0.00710 -2.83706 D11 -3.09220 0.00002 0.00273 0.00739 0.01011 -3.08209 D12 0.05938 0.00001 0.00395 0.00671 0.01066 0.07004 D13 -2.93553 0.00013 -0.00077 0.00023 -0.00054 -2.93606 D14 0.04819 0.00011 -0.00127 0.00428 0.00302 0.05120 D15 -1.19873 0.00032 0.00120 0.00018 0.00138 -1.19736 D16 1.78498 0.00031 0.00070 0.00423 0.00493 1.78991 D17 0.42304 -0.00005 0.00035 -0.00107 -0.00072 0.42232 D18 -2.87644 -0.00007 -0.00015 0.00299 0.00283 -2.87361 D19 0.92867 0.00006 0.00228 -0.00190 0.00037 0.92904 D20 3.06576 -0.00003 0.00142 -0.00279 -0.00136 3.06439 D21 -1.17807 0.00002 0.00219 -0.00229 -0.00010 -1.17817 D22 -0.46591 0.00006 0.00378 0.00440 0.00817 -0.45774 D23 2.64924 0.00011 0.00342 0.00758 0.01099 2.66023 D24 2.88262 -0.00009 0.00507 0.00335 0.00842 2.89104 D25 -0.28542 -0.00004 0.00471 0.00653 0.01123 -0.27418 D26 1.21402 -0.00014 0.00347 0.00432 0.00779 1.22181 D27 -1.95402 -0.00009 0.00312 0.00750 0.01061 -1.94341 D28 -1.89336 0.00002 -0.00208 0.00198 -0.00010 -1.89346 D29 0.10911 -0.00006 -0.00541 -0.00512 -0.01053 0.09857 D30 -3.04271 -0.00005 -0.00666 -0.00443 -0.01110 -3.05381 D31 -3.00512 -0.00011 -0.00503 -0.00840 -0.01344 -3.01856 D32 0.12625 -0.00010 -0.00629 -0.00771 -0.01400 0.11225 D33 -3.10575 -0.00001 0.00034 -0.00124 -0.00090 -3.10666 D34 0.03219 0.00002 0.00102 -0.00101 0.00001 0.03219 D35 0.00725 0.00004 -0.00005 0.00219 0.00214 0.00939 D36 -3.13800 0.00007 0.00063 0.00242 0.00305 -3.13495 D37 3.13364 -0.00005 -0.00089 -0.00185 -0.00274 3.13090 D38 0.00329 0.00002 -0.00252 0.00107 -0.00144 0.00185 D39 0.00281 -0.00006 0.00043 -0.00257 -0.00215 0.00066 D40 -3.12754 0.00001 -0.00120 0.00035 -0.00085 -3.12840 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.028279 0.001800 NO RMS Displacement 0.008730 0.001200 NO Predicted change in Energy=-5.201142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658284 -0.257577 1.706805 2 6 0 -0.192721 0.890589 1.122759 3 6 0 0.630497 -1.582235 0.158439 4 6 0 -0.235128 -1.535535 1.221451 5 1 0 -1.437929 -0.224183 2.470070 6 1 0 -0.711935 -2.431774 1.606839 7 1 0 0.834731 -2.515708 -0.368364 8 1 0 -0.588185 1.863832 1.417226 9 16 0 -1.388266 0.354982 -0.940796 10 8 0 -2.745456 0.618411 -0.605940 11 8 0 -0.692687 -0.887619 -1.203543 12 6 0 1.523916 -0.433774 -0.140885 13 6 0 1.044007 0.897974 0.317352 14 6 0 2.696158 -0.627802 -0.762066 15 1 0 3.397996 0.165545 -0.976310 16 1 0 3.037440 -1.596461 -1.098237 17 6 0 1.683971 2.044786 0.039887 18 1 0 2.595269 2.096811 -0.536385 19 1 0 1.345864 3.011560 0.380147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369724 0.000000 3 C 2.411039 2.778931 0.000000 4 C 1.431015 2.428501 1.371672 0.000000 5 H 1.091575 2.146743 3.386197 2.173804 0.000000 6 H 2.177154 3.397354 2.149815 1.085869 2.479050 7 H 3.410949 3.857715 1.091149 2.152406 4.297997 8 H 2.142229 1.091011 3.865890 3.423255 2.488042 9 S 2.813875 2.444271 3.006082 3.095011 3.460044 10 O 3.236114 3.094986 4.101728 3.778967 3.446945 11 O 2.977963 2.970466 2.021955 2.551422 3.806700 12 C 2.864786 2.509497 1.485515 2.482756 3.953928 13 C 2.482674 1.475883 2.519460 2.894054 3.471806 14 C 4.181468 3.768780 2.454634 3.653870 5.263107 15 H 4.881756 4.221970 3.464309 4.574213 5.951101 16 H 4.829000 4.642433 2.715292 4.011778 5.885991 17 C 3.683158 2.454945 3.778775 4.230572 4.560731 18 H 4.600071 3.461303 4.228295 4.929003 5.540079 19 H 4.057572 2.723460 4.654444 4.887065 4.752612 6 7 8 9 10 6 H 0.000000 7 H 2.510110 0.000000 8 H 4.301569 4.938967 0.000000 9 S 3.835867 3.675630 2.911533 0.000000 10 O 4.281966 4.764125 3.209064 1.422493 0.000000 11 O 3.206717 2.383528 3.801294 1.448076 2.615170 12 C 3.470674 2.204807 3.488220 3.121346 4.421641 13 C 3.979112 3.488155 2.192409 2.791724 3.910326 14 C 4.525608 2.680317 4.663096 4.204798 5.584674 15 H 5.505476 3.758862 4.950034 4.790141 6.171245 16 H 4.698191 2.495927 5.607703 4.839400 6.212076 17 C 5.313689 4.656820 2.663175 3.640853 4.698027 18 H 6.003256 4.939944 3.742360 4.366471 5.542007 19 H 5.947201 5.601091 2.476562 4.034571 4.841325 11 12 13 14 15 11 O 0.000000 12 C 2.499709 0.000000 13 C 2.918487 1.487900 0.000000 14 C 3.427343 1.340770 2.494542 0.000000 15 H 4.230186 2.137591 2.784112 1.080683 0.000000 16 H 3.798340 2.135209 3.492831 1.080641 1.802646 17 C 3.974118 2.490292 1.342281 2.968227 2.738993 18 H 4.490275 2.776342 2.138338 2.735804 2.137216 19 H 4.676255 3.489055 2.135956 4.046344 3.761785 16 17 18 19 16 H 0.000000 17 C 4.047948 0.000000 18 H 3.761841 1.079472 0.000000 19 H 5.126491 1.079234 1.799391 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 -0.527369 -0.441921 1.758041 2 6 0 -0.140990 0.772929 1.257047 3 6 0 0.731577 -1.566038 0.036261 4 6 0 -0.078019 -1.651942 1.140190 5 1 0 -1.266424 -0.510972 2.558394 6 1 0 -0.496477 -2.599267 1.466654 7 1 0 0.946102 -2.439649 -0.581305 8 1 0 -0.560199 1.697643 1.656386 9 16 0 -1.420499 0.365319 -0.785298 10 8 0 -2.767868 0.536148 -0.362332 11 8 0 -0.689064 -0.816479 -1.191844 12 6 0 1.559844 -0.356168 -0.202364 13 6 0 1.050220 0.907151 0.396097 14 6 0 2.704730 -0.441406 -0.894922 15 1 0 3.360977 0.398888 -1.071332 16 1 0 3.067491 -1.360399 -1.332691 17 6 0 1.626820 2.101876 0.191448 18 1 0 2.503563 2.245635 -0.421672 19 1 0 1.267519 3.018781 0.632961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5158149 0.9320562 0.8579285 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 346.6113032766 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 PreOpt TS PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003715 0.000059 0.001370 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) = 0.493502452059E-02 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083161 0.000071958 -0.000039722 2 6 0.001537820 0.000653712 0.002614095 3 6 0.007235906 -0.003674926 0.007778559 4 6 0.000032145 -0.000103178 0.000000144 5 1 -0.000078483 0.000024643 0.000010761 6 1 0.000011947 -0.000008400 0.000025547 7 1 -0.000051420 0.000000699 -0.000176491 8 1 0.000096854 0.000064987 0.000109099 9 16 -0.001415799 -0.000642720 -0.002654590 10 8 -0.000045029 -0.000060246 -0.000003683 11 8 -0.007203269 0.003651867 -0.007619557 12 6 -0.000030234 -0.000065185 -0.000088107 13 6 -0.000068561 0.000170409 0.000005473 14 6 -0.000095047 0.000014442 -0.000015931 15 1 0.000014580 -0.000001993 0.000004764 16 1 0.000011744 -0.000006019 0.000001931 17 6 -0.000037294 -0.000131499 0.000019762 18 1 0.000002574 0.000007362 0.000010009 19 1 -0.000001594 0.000034085 0.000017936 ------------------------------------------------------------------- Cartesian Forces: Max 0.007778559 RMS 0.002172055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010694161 RMS 0.001205442 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 7 6 8 9 10 11 12 13 DE= -6.31D-06 DEPred=-5.20D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 6.0000D-01 1.2519D-01 Trust test= 1.21D+00 RLast= 4.17D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00200 0.00931 0.01072 0.01338 0.01511 Eigenvalues --- 0.01645 0.01888 0.02265 0.02748 0.02859 Eigenvalues --- 0.02954 0.03061 0.03253 0.03486 0.05065 Eigenvalues --- 0.09092 0.12715 0.15038 0.15613 0.15829 Eigenvalues --- 0.15915 0.15998 0.16000 0.16005 0.19145 Eigenvalues --- 0.19803 0.21140 0.22994 0.24477 0.24915 Eigenvalues --- 0.25177 0.29658 0.31419 0.32276 0.34082 Eigenvalues --- 0.34729 0.35022 0.35218 0.35252 0.35264 Eigenvalues --- 0.35315 0.35474 0.35522 0.46739 0.50195 Eigenvalues --- 0.57568 0.59010 0.67248 0.804801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.03634175D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01072 0.25555 -0.24510 -0.11315 0.09197 Iteration 1 RMS(Cart)= 0.00456898 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58840 -0.00002 0.00014 0.00002 0.00017 2.58857 R2 2.70423 0.00005 -0.00048 -0.00012 -0.00061 2.70362 R3 2.06278 0.00006 0.00013 0.00020 0.00033 2.06310 R4 2.06171 0.00005 -0.00028 0.00018 -0.00010 2.06162 R5 4.61900 0.00358 0.00000 0.00000 0.00000 4.61900 R6 2.78901 -0.00012 -0.00035 0.00006 -0.00028 2.78873 R7 2.59208 -0.00004 0.00028 -0.00005 0.00023 2.59232 R8 2.06197 0.00007 -0.00013 0.00020 0.00007 2.06204 R9 3.82094 0.01069 0.00000 0.00000 0.00000 3.82094 R10 2.80722 -0.00008 -0.00017 -0.00005 -0.00021 2.80700 R11 2.05200 0.00001 0.00014 0.00004 0.00018 2.05217 R12 2.68812 0.00003 0.00016 0.00009 0.00025 2.68837 R13 2.73647 0.00000 -0.00060 0.00089 0.00029 2.73676 R14 2.81172 0.00002 0.00006 -0.00004 0.00003 2.81176 R15 2.53369 -0.00006 0.00007 -0.00006 0.00002 2.53370 R16 2.53654 -0.00010 0.00007 -0.00012 -0.00005 2.53649 R17 2.04219 0.00001 0.00005 0.00004 0.00008 2.04228 R18 2.04212 0.00001 -0.00014 0.00004 -0.00010 2.04201 R19 2.03991 0.00000 -0.00007 0.00002 -0.00005 2.03986 R20 2.03946 0.00004 -0.00009 0.00015 0.00006 2.03952 A1 2.09840 0.00002 0.00020 0.00002 0.00022 2.09862 A2 2.11212 -0.00004 -0.00054 -0.00013 -0.00068 2.11145 A3 2.06653 0.00002 0.00032 0.00011 0.00044 2.06697 A4 2.10537 0.00000 -0.00034 -0.00024 -0.00060 2.10477 A5 2.11964 0.00004 -0.00014 -0.00020 -0.00034 2.11930 A6 2.03372 -0.00006 0.00039 -0.00060 -0.00023 2.03349 A7 2.11929 0.00000 -0.00063 0.00006 -0.00056 2.11873 A8 1.66830 -0.00006 0.00042 0.00077 0.00118 1.66948 A9 2.10525 0.00011 0.00000 0.00055 0.00056 2.10581 A10 1.66210 0.00020 -0.00041 -0.00074 -0.00116 1.66094 A11 2.03928 -0.00008 0.00064 -0.00032 0.00033 2.03961 A12 1.56305 -0.00032 -0.00008 -0.00150 -0.00159 1.56147 A13 2.07129 -0.00011 -0.00002 -0.00003 -0.00006 2.07124 A14 2.07930 0.00003 0.00064 0.00014 0.00078 2.08007 A15 2.12240 0.00007 -0.00066 0.00015 -0.00050 2.12190 A16 2.29151 -0.00018 -0.00043 -0.00027 -0.00069 2.29081 A17 2.07935 -0.00120 -0.00107 -0.00062 -0.00170 2.07765 A18 2.02187 -0.00003 0.00006 0.00008 0.00015 2.02202 A19 2.10284 0.00000 -0.00021 -0.00001 -0.00022 2.10262 A20 2.15821 0.00003 0.00013 -0.00004 0.00009 2.15830 A21 2.01957 -0.00002 0.00012 0.00005 0.00019 2.01976 A22 2.11367 0.00000 0.00005 -0.00007 -0.00003 2.11364 A23 2.14989 0.00002 -0.00017 0.00001 -0.00017 2.14972 A24 2.15726 0.00001 -0.00005 0.00004 -0.00001 2.15725 A25 2.15311 0.00000 0.00013 -0.00003 0.00009 2.15321 A26 1.97281 -0.00001 -0.00008 -0.00001 -0.00009 1.97272 A27 2.15799 0.00001 0.00014 0.00002 0.00017 2.15816 A28 2.15413 0.00000 -0.00004 -0.00003 -0.00007 2.15406 A29 1.97101 -0.00001 -0.00009 -0.00002 -0.00011 1.97090 D1 3.03024 0.00005 0.00130 0.00441 0.00570 3.03595 D2 -0.35536 -0.00005 0.00086 -0.00082 0.00004 -0.35532 D3 0.00933 0.00011 0.00145 0.00438 0.00582 0.01515 D4 2.90691 0.00001 0.00101 -0.00085 0.00015 2.90706 D5 -0.01052 0.00005 -0.00163 0.00004 -0.00159 -0.01211 D6 -3.00166 0.00012 -0.00126 -0.00189 -0.00316 -3.00482 D7 3.01351 -0.00001 -0.00183 0.00006 -0.00178 3.01173 D8 0.02237 0.00006 -0.00147 -0.00188 -0.00335 0.01902 D9 0.29399 0.00005 0.00105 0.00278 0.00382 0.29781 D10 -2.83706 0.00003 0.00089 0.00392 0.00481 -2.83225 D11 -3.08209 -0.00003 0.00053 -0.00221 -0.00167 -3.08377 D12 0.07004 -0.00006 0.00038 -0.00106 -0.00069 0.06936 D13 -2.93606 0.00015 0.00069 0.00041 0.00110 -2.93496 D14 0.05120 0.00007 0.00044 0.00239 0.00283 0.05403 D15 -1.19736 0.00035 0.00034 0.00003 0.00037 -1.19699 D16 1.78991 0.00027 0.00008 0.00201 0.00209 1.79200 D17 0.42232 -0.00004 0.00049 -0.00120 -0.00071 0.42161 D18 -2.87361 -0.00012 0.00023 0.00078 0.00101 -2.87259 D19 0.92904 0.00004 0.00113 -0.00041 0.00072 0.92976 D20 3.06439 0.00006 0.00050 -0.00035 0.00014 3.06453 D21 -1.17817 -0.00004 0.00111 -0.00085 0.00027 -1.17790 D22 -0.45774 0.00004 0.00141 0.00317 0.00458 -0.45315 D23 2.66023 0.00008 0.00069 0.00446 0.00515 2.66538 D24 2.89104 -0.00015 0.00137 0.00159 0.00296 2.89399 D25 -0.27418 -0.00011 0.00064 0.00288 0.00352 -0.27066 D26 1.22181 -0.00021 0.00185 0.00320 0.00505 1.22686 D27 -1.94341 -0.00017 0.00112 0.00449 0.00561 -1.93779 D28 -1.89346 -0.00002 -0.00071 -0.00085 -0.00156 -1.89502 D29 0.09857 -0.00007 -0.00207 -0.00380 -0.00588 0.09269 D30 -3.05381 -0.00005 -0.00191 -0.00497 -0.00689 -3.06070 D31 -3.01856 -0.00011 -0.00132 -0.00514 -0.00646 -3.02502 D32 0.11225 -0.00009 -0.00115 -0.00631 -0.00747 0.10478 D33 -3.10666 -0.00001 0.00095 -0.00055 0.00040 -3.10625 D34 0.03219 -0.00003 0.00136 -0.00121 0.00015 0.03235 D35 0.00939 0.00003 0.00017 0.00085 0.00101 0.01040 D36 -3.13495 0.00002 0.00058 0.00019 0.00077 -3.13418 D37 3.13090 0.00001 0.00017 -0.00177 -0.00160 3.12931 D38 0.00185 0.00002 -0.00112 0.00031 -0.00081 0.00103 D39 0.00066 -0.00002 0.00000 -0.00054 -0.00053 0.00013 D40 -3.12840 0.00000 -0.00129 0.00154 0.00025 -3.12815 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.014404 0.001800 NO RMS Displacement 0.004569 0.001200 NO Predicted change in Energy=-2.288112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659884 -0.256249 1.706200 2 6 0 -0.194402 0.891555 1.121167 3 6 0 0.631220 -1.582132 0.161154 4 6 0 -0.234901 -1.534386 1.223876 5 1 0 -1.441119 -0.221723 2.468035 6 1 0 -0.709130 -2.431063 1.611679 7 1 0 0.835793 -2.516575 -0.363873 8 1 0 -0.587937 1.864914 1.417639 9 16 0 -1.385910 0.351595 -0.943588 10 8 0 -2.743816 0.615190 -0.611210 11 8 0 -0.690609 -0.891768 -1.204301 12 6 0 1.522719 -0.433194 -0.141486 13 6 0 1.043629 0.898425 0.318038 14 6 0 2.692599 -0.626747 -0.767267 15 1 0 3.393463 0.166864 -0.983932 16 1 0 3.032949 -1.595154 -1.104934 17 6 0 1.686255 2.044635 0.044398 18 1 0 2.599412 2.096307 -0.528906 19 1 0 1.348926 3.011327 0.385762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369814 0.000000 3 C 2.410826 2.778921 0.000000 4 C 1.430692 2.428452 1.371796 0.000000 5 H 1.091748 2.146565 3.386296 2.173931 0.000000 6 H 2.177425 3.397843 2.149709 1.085963 2.479987 7 H 3.410474 3.857720 1.091187 2.152216 4.297718 8 H 2.141909 1.090960 3.866164 3.423071 2.487027 9 S 2.813888 2.444271 3.004758 3.095101 3.459901 10 O 3.236134 3.094676 4.100687 3.779268 3.446620 11 O 2.979235 2.972249 2.021955 2.552777 3.807660 12 C 2.865137 2.509533 1.485402 2.483156 3.954574 13 C 2.482382 1.475732 2.519494 2.893743 3.471483 14 C 4.182637 3.769112 2.454386 3.654958 5.264870 15 H 4.883181 4.222487 3.464129 4.575336 5.953172 16 H 4.830338 4.642742 2.715042 4.013216 5.888099 17 C 3.682393 2.454771 3.778911 4.229823 4.559700 18 H 4.599264 3.461151 4.228578 4.928236 5.539026 19 H 4.056590 2.723255 4.654612 4.886148 4.751086 6 7 8 9 10 6 H 0.000000 7 H 2.509364 0.000000 8 H 4.302065 4.939458 0.000000 9 S 3.838048 3.674022 2.915868 0.000000 10 O 4.284955 4.762639 3.213386 1.422626 0.000000 11 O 3.209286 2.382482 3.805838 1.448229 2.615021 12 C 3.470767 2.204949 3.488129 3.117592 4.418491 13 C 3.978839 3.488613 2.192084 2.791663 3.910046 14 C 4.526225 2.679908 4.663058 4.197914 5.578653 15 H 5.506151 3.758590 4.949996 4.783112 6.164909 16 H 4.699137 2.495132 5.607697 4.831375 6.204869 17 C 5.312826 4.657748 2.662713 3.644269 4.700921 18 H 6.002136 4.941283 3.741894 4.370214 5.545319 19 H 5.946266 5.602050 2.475979 4.039885 4.846231 11 12 13 14 15 11 O 0.000000 12 C 2.497736 0.000000 13 C 2.920597 1.487917 0.000000 14 C 3.421598 1.340778 2.494622 0.000000 15 H 4.224797 2.137632 2.784246 1.080728 0.000000 16 H 3.790714 2.135224 3.492876 1.080588 1.802587 17 C 3.978843 2.490168 1.342254 2.967796 2.738256 18 H 4.495441 2.776281 2.138386 2.735055 2.135490 19 H 4.682110 3.488971 2.135919 4.046049 3.761271 16 17 18 19 16 H 0.000000 17 C 4.047545 0.000000 18 H 3.761204 1.079445 0.000000 19 H 5.126185 1.079265 1.799331 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 -0.528912 -0.432567 1.760519 2 6 0 -0.140484 0.779411 1.253941 3 6 0 0.728740 -1.566791 0.044730 4 6 0 -0.080666 -1.646054 1.149450 5 1 0 -1.269150 -0.496059 2.560475 6 1 0 -0.498151 -2.591863 1.481816 7 1 0 0.941356 -2.444116 -0.568281 8 1 0 -0.555360 1.706442 1.652292 9 16 0 -1.418430 0.363322 -0.787672 10 8 0 -2.765931 0.538848 -0.366606 11 8 0 -0.689995 -0.822393 -1.188706 12 6 0 1.557271 -0.358864 -0.201983 13 6 0 1.051732 0.907426 0.393697 14 6 0 2.698773 -0.448216 -0.899605 15 1 0 3.355550 0.390477 -1.081841 16 1 0 3.058190 -1.369172 -1.335872 17 6 0 1.633588 2.099391 0.188005 18 1 0 2.512149 2.238610 -0.423511 19 1 0 1.277450 3.018461 0.627652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5141643 0.9322961 0.8588604 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 346.6168046709 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 PreOpt TS PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002039 -0.000049 0.000878 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) = 0.493322834711E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080038 0.000246038 0.000016460 2 6 0.001674508 0.000559311 0.002867611 3 6 0.007047579 -0.003702089 0.007728420 4 6 0.000155377 -0.000292586 -0.000107399 5 1 -0.000001273 -0.000023302 -0.000002483 6 1 -0.000038655 0.000062915 -0.000005874 7 1 0.000022716 -0.000001172 -0.000145828 8 1 -0.000065304 0.000094142 -0.000082072 9 16 -0.001541238 -0.000623004 -0.002647069 10 8 0.000045763 -0.000071827 -0.000018327 11 8 -0.007212741 0.003703811 -0.007513512 12 6 0.000016647 -0.000068848 -0.000054529 13 6 0.000033624 0.000125477 -0.000062192 14 6 -0.000031766 0.000062431 0.000010105 15 1 -0.000011397 -0.000008268 -0.000018612 16 1 0.000016852 -0.000034196 0.000003251 17 6 -0.000019756 -0.000061076 0.000052436 18 1 -0.000003218 0.000002656 -0.000022200 19 1 -0.000007681 0.000029586 0.000001812 ------------------------------------------------------------------- Cartesian Forces: Max 0.007728420 RMS 0.002163069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010711203 RMS 0.001205492 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 7 6 8 9 10 11 12 13 14 DE= -1.80D-06 DEPred=-2.29D-06 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 6.0000D-01 6.5432D-02 Trust test= 7.85D-01 RLast= 2.18D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00168 0.00931 0.01173 0.01447 0.01643 Eigenvalues --- 0.01783 0.01978 0.02435 0.02747 0.02871 Eigenvalues --- 0.02988 0.03079 0.03192 0.03331 0.04999 Eigenvalues --- 0.08531 0.12331 0.15197 0.15588 0.15834 Eigenvalues --- 0.15911 0.15996 0.16000 0.16006 0.19156 Eigenvalues --- 0.19418 0.21079 0.23259 0.24648 0.24922 Eigenvalues --- 0.25294 0.29684 0.31830 0.32275 0.34096 Eigenvalues --- 0.34744 0.34977 0.35249 0.35262 0.35275 Eigenvalues --- 0.35343 0.35482 0.35667 0.45942 0.51031 Eigenvalues --- 0.57566 0.58537 0.69740 0.807171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.53286340D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82603 0.35543 -0.26668 0.01933 0.06588 Iteration 1 RMS(Cart)= 0.00097422 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000301 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58857 -0.00004 -0.00016 -0.00002 -0.00018 2.58840 R2 2.70362 0.00016 0.00000 0.00024 0.00024 2.70385 R3 2.06310 0.00000 0.00005 0.00002 0.00007 2.06317 R4 2.06162 0.00009 0.00000 0.00017 0.00017 2.06178 R5 4.61900 0.00354 0.00000 0.00000 0.00000 4.61900 R6 2.78873 -0.00002 -0.00017 0.00004 -0.00013 2.78860 R7 2.59232 -0.00013 -0.00025 0.00000 -0.00025 2.59207 R8 2.06204 0.00008 0.00000 0.00018 0.00019 2.06223 R9 3.82094 0.01071 0.00000 0.00000 0.00000 3.82094 R10 2.80700 -0.00001 -0.00004 0.00005 0.00001 2.80701 R11 2.05217 -0.00004 0.00002 -0.00008 -0.00006 2.05211 R12 2.68837 -0.00006 0.00004 -0.00007 -0.00003 2.68835 R13 2.73676 0.00002 0.00001 -0.00006 -0.00005 2.73670 R14 2.81176 0.00000 0.00008 0.00004 0.00012 2.81188 R15 2.53370 -0.00002 -0.00008 0.00005 -0.00003 2.53367 R16 2.53649 -0.00005 -0.00002 -0.00007 -0.00008 2.53641 R17 2.04228 -0.00001 0.00001 -0.00002 0.00000 2.04228 R18 2.04201 0.00003 -0.00003 0.00008 0.00006 2.04207 R19 2.03986 0.00001 -0.00001 0.00001 0.00000 2.03986 R20 2.03952 0.00003 0.00001 0.00006 0.00007 2.03959 A1 2.09862 -0.00002 0.00008 0.00002 0.00011 2.09873 A2 2.11145 0.00003 -0.00011 0.00005 -0.00007 2.11138 A3 2.06697 -0.00001 0.00004 -0.00011 -0.00008 2.06689 A4 2.10477 0.00001 0.00013 0.00023 0.00036 2.10513 A5 2.11930 0.00008 0.00013 0.00012 0.00026 2.11956 A6 2.03349 -0.00008 0.00014 -0.00015 -0.00001 2.03348 A7 2.11873 0.00001 0.00008 0.00033 0.00041 2.11913 A8 1.66948 -0.00019 0.00011 0.00037 0.00048 1.66996 A9 2.10581 0.00016 -0.00010 0.00035 0.00026 2.10607 A10 1.66094 0.00028 -0.00087 -0.00049 -0.00136 1.65958 A11 2.03961 -0.00013 0.00010 -0.00050 -0.00040 2.03921 A12 1.56147 -0.00026 0.00033 -0.00081 -0.00048 1.56098 A13 2.07124 -0.00012 -0.00005 -0.00012 -0.00016 2.07108 A14 2.08007 -0.00002 0.00015 -0.00027 -0.00012 2.07995 A15 2.12190 0.00012 -0.00004 0.00020 0.00015 2.12205 A16 2.29081 -0.00017 -0.00029 -0.00044 -0.00074 2.29008 A17 2.07765 -0.00105 -0.00056 -0.00043 -0.00099 2.07666 A18 2.02202 -0.00004 -0.00001 0.00009 0.00009 2.02211 A19 2.10262 0.00003 -0.00005 0.00002 -0.00003 2.10259 A20 2.15830 0.00001 0.00006 -0.00011 -0.00006 2.15824 A21 2.01976 -0.00005 -0.00013 -0.00002 -0.00013 2.01964 A22 2.11364 0.00000 0.00013 -0.00006 0.00006 2.11370 A23 2.14972 0.00005 0.00000 0.00007 0.00007 2.14979 A24 2.15725 0.00001 0.00000 0.00005 0.00005 2.15731 A25 2.15321 -0.00001 0.00002 -0.00001 0.00001 2.15322 A26 1.97272 0.00000 -0.00002 -0.00004 -0.00006 1.97266 A27 2.15816 0.00000 0.00002 0.00001 0.00003 2.15819 A28 2.15406 0.00001 0.00001 0.00003 0.00004 2.15410 A29 1.97090 0.00000 -0.00004 -0.00003 -0.00006 1.97084 D1 3.03595 -0.00008 -0.00160 -0.00031 -0.00192 3.03403 D2 -0.35532 -0.00005 0.00036 0.00065 0.00101 -0.35431 D3 0.01515 0.00000 -0.00167 0.00010 -0.00157 0.01358 D4 2.90706 0.00003 0.00030 0.00106 0.00136 2.90842 D5 -0.01211 0.00004 0.00024 -0.00101 -0.00077 -0.01288 D6 -3.00482 0.00014 -0.00019 0.00039 0.00019 -3.00463 D7 3.01173 -0.00004 0.00030 -0.00140 -0.00111 3.01062 D8 0.01902 0.00007 -0.00014 0.00000 -0.00015 0.01888 D9 0.29781 0.00005 -0.00128 0.00098 -0.00031 0.29750 D10 -2.83225 -0.00001 -0.00205 0.00159 -0.00045 -2.83270 D11 -3.08377 0.00009 0.00061 0.00195 0.00256 -3.08121 D12 0.06936 0.00003 -0.00016 0.00257 0.00241 0.07177 D13 -2.93496 0.00014 0.00056 0.00072 0.00128 -2.93368 D14 0.05403 0.00003 0.00103 -0.00076 0.00027 0.05430 D15 -1.19699 0.00037 -0.00039 0.00044 0.00005 -1.19694 D16 1.79200 0.00025 0.00008 -0.00103 -0.00096 1.79104 D17 0.42161 -0.00003 0.00004 -0.00023 -0.00019 0.42141 D18 -2.87259 -0.00014 0.00051 -0.00171 -0.00120 -2.87380 D19 0.92976 0.00004 -0.00071 -0.00028 -0.00098 0.92878 D20 3.06453 0.00006 -0.00075 0.00004 -0.00072 3.06381 D21 -1.17790 -0.00008 -0.00065 -0.00056 -0.00122 -1.17911 D22 -0.45315 0.00002 -0.00097 0.00180 0.00083 -0.45232 D23 2.66538 0.00009 -0.00075 0.00182 0.00106 2.66644 D24 2.89399 -0.00016 -0.00146 0.00080 -0.00067 2.89333 D25 -0.27066 -0.00008 -0.00125 0.00081 -0.00043 -0.27109 D26 1.22686 -0.00034 -0.00066 0.00178 0.00112 1.22799 D27 -1.93779 -0.00027 -0.00044 0.00179 0.00136 -1.93644 D28 -1.89502 0.00000 0.00084 0.00013 0.00097 -1.89405 D29 0.09269 -0.00006 0.00149 -0.00210 -0.00061 0.09208 D30 -3.06070 0.00001 0.00228 -0.00274 -0.00046 -3.06116 D31 -3.02502 -0.00014 0.00127 -0.00212 -0.00085 -3.02587 D32 0.10478 -0.00007 0.00206 -0.00276 -0.00070 0.10408 D33 -3.10625 -0.00006 0.00010 -0.00040 -0.00030 -3.10656 D34 0.03235 -0.00005 0.00017 -0.00056 -0.00038 0.03196 D35 0.01040 0.00002 0.00033 -0.00038 -0.00005 0.01035 D36 -3.13418 0.00003 0.00041 -0.00054 -0.00013 -3.13431 D37 3.12931 0.00005 0.00034 0.00022 0.00056 3.12987 D38 0.00103 0.00003 0.00071 -0.00091 -0.00020 0.00084 D39 0.00013 -0.00002 -0.00048 0.00088 0.00040 0.00053 D40 -3.12815 -0.00004 -0.00011 -0.00024 -0.00035 -3.12850 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004529 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-7.663979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660120 -0.255895 1.706146 2 6 0 -0.193933 0.891792 1.121665 3 6 0 0.631326 -1.582015 0.161775 4 6 0 -0.234964 -1.534253 1.224190 5 1 0 -1.442305 -0.221239 2.467052 6 1 0 -0.709956 -2.430700 1.611501 7 1 0 0.835526 -2.516144 -0.364165 8 1 0 -0.588638 1.865321 1.416345 9 16 0 -1.385230 0.350961 -0.942984 10 8 0 -2.743324 0.612793 -0.610047 11 8 0 -0.689556 -0.891941 -1.204742 12 6 0 1.522736 -0.433105 -0.141244 13 6 0 1.044060 0.898624 0.318600 14 6 0 2.692134 -0.626688 -0.767883 15 1 0 3.392863 0.166875 -0.985148 16 1 0 3.032287 -1.595147 -1.105692 17 6 0 1.686888 2.044714 0.045146 18 1 0 2.599799 2.096376 -0.528554 19 1 0 1.349664 3.011493 0.386489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369720 0.000000 3 C 2.410707 2.778878 0.000000 4 C 1.430817 2.428557 1.371665 0.000000 5 H 1.091784 2.146470 3.386142 2.174025 0.000000 6 H 2.177434 3.397818 2.149653 1.085930 2.479924 7 H 3.410552 3.857655 1.091286 2.152424 4.297777 8 H 2.142114 1.091048 3.866055 3.423318 2.487260 9 S 2.812819 2.444271 3.003895 3.094153 3.458181 10 O 3.234055 3.094521 4.098922 3.777050 3.443370 11 O 2.979714 2.973132 2.021955 2.553220 3.807695 12 C 2.865155 2.509431 1.485405 2.483234 3.954689 13 C 2.482424 1.475666 2.519625 2.893939 3.471591 14 C 4.182811 3.769026 2.454351 3.655124 5.265242 15 H 4.883489 4.222472 3.464121 4.575603 5.953752 16 H 4.830517 4.642680 2.715006 4.013351 5.888471 17 C 3.682413 2.454712 3.779017 4.229972 4.559826 18 H 4.599362 3.461096 4.228711 4.928434 5.539277 19 H 4.056668 2.723291 4.654764 4.886369 4.751251 6 7 8 9 10 6 H 0.000000 7 H 2.509794 0.000000 8 H 4.302162 4.939199 0.000000 9 S 3.836538 3.672476 2.914494 0.000000 10 O 4.281672 4.760134 3.212127 1.422612 0.000000 11 O 3.209271 2.381277 3.805624 1.448200 2.614546 12 C 3.470939 2.204768 3.488086 3.116698 4.417346 13 C 3.979015 3.488594 2.192088 2.791591 3.910034 14 C 4.526603 2.679557 4.663091 4.196588 5.577224 15 H 5.506642 3.758215 4.950175 4.781823 6.163792 16 H 4.699539 2.494766 5.607727 4.829934 6.203092 17 C 5.312970 4.657657 2.662777 3.644599 4.701750 18 H 6.002393 4.941156 3.741944 4.370203 5.545865 19 H 5.946441 5.602017 2.476152 4.040492 4.847618 11 12 13 14 15 11 O 0.000000 12 C 2.497157 0.000000 13 C 2.920979 1.487981 0.000000 14 C 3.420092 1.340761 2.494627 0.000000 15 H 4.223204 2.137644 2.784257 1.080726 0.000000 16 H 3.788987 2.135239 3.492928 1.080617 1.802573 17 C 3.979151 2.490235 1.342210 2.967814 2.738272 18 H 4.495233 2.776391 2.138365 2.735120 2.135510 19 H 4.682652 3.489085 2.135936 4.046129 3.761370 16 17 18 19 16 H 0.000000 17 C 4.047606 0.000000 18 H 3.761313 1.079447 0.000000 19 H 5.126301 1.079305 1.799328 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 -0.530465 -0.429014 1.760678 2 6 0 -0.140040 0.781768 1.253030 3 6 0 0.727138 -1.567059 0.047553 4 6 0 -0.082900 -1.644005 1.151810 5 1 0 -1.272035 -0.490548 2.559602 6 1 0 -0.502142 -2.588732 1.484933 7 1 0 0.938744 -2.445064 -0.565012 8 1 0 -0.555488 1.709999 1.648222 9 16 0 -1.417413 0.363084 -0.788411 10 8 0 -2.764991 0.538602 -0.367636 11 8 0 -0.689607 -0.823287 -1.188545 12 6 0 1.556730 -0.360224 -0.200953 13 6 0 1.052551 0.907458 0.393078 14 6 0 2.697863 -0.451562 -0.898890 15 1 0 3.355291 0.386280 -1.082677 16 1 0 3.056400 -1.373503 -1.333872 17 6 0 1.635762 2.098482 0.186071 18 1 0 2.514390 2.236064 -0.425723 19 1 0 1.280399 3.018583 0.624283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5142430 0.9324883 0.8591545 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 346.6318670465 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 PreOpt TS PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000718 0.000159 0.000369 Ang= 0.09 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) = 0.493233580670E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071360 0.000174612 0.000082702 2 6 0.001545158 0.000638678 0.002745242 3 6 0.007121781 -0.003745692 0.007582432 4 6 0.000074707 -0.000215823 -0.000068848 5 1 0.000022298 -0.000031734 0.000005485 6 1 -0.000021567 0.000044787 0.000018218 7 1 0.000030950 -0.000002440 -0.000064493 8 1 -0.000002058 0.000050900 -0.000004355 9 16 -0.001578704 -0.000609554 -0.002734343 10 8 -0.000009227 -0.000032610 -0.000006781 11 8 -0.007205819 0.003693225 -0.007509684 12 6 0.000038147 -0.000030859 -0.000008873 13 6 0.000071595 0.000038140 -0.000041985 14 6 0.000000186 0.000051502 0.000005915 15 1 -0.000013345 -0.000006608 -0.000017170 16 1 0.000009061 -0.000023153 0.000004925 17 6 -0.000027372 -0.000001734 0.000002415 18 1 0.000009785 -0.000001702 -0.000006113 19 1 0.000005783 0.000010066 0.000015312 ------------------------------------------------------------------- Cartesian Forces: Max 0.007582432 RMS 0.002156195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010769238 RMS 0.001213165 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 7 6 8 9 10 11 12 13 14 15 DE= -8.93D-07 DEPred=-7.66D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.68D-03 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 1 1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00200 0.00942 0.01174 0.01452 0.01681 Eigenvalues --- 0.01830 0.02119 0.02675 0.02698 0.02803 Eigenvalues --- 0.02909 0.03017 0.03288 0.03438 0.04999 Eigenvalues --- 0.08010 0.11236 0.14834 0.15606 0.15807 Eigenvalues --- 0.15944 0.15995 0.16001 0.16008 0.18920 Eigenvalues --- 0.19167 0.20829 0.23137 0.24437 0.24930 Eigenvalues --- 0.25334 0.29717 0.31626 0.32300 0.34326 Eigenvalues --- 0.34473 0.34748 0.35234 0.35259 0.35271 Eigenvalues --- 0.35313 0.35397 0.35525 0.46634 0.50824 Eigenvalues --- 0.57461 0.58138 0.68053 0.806611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.29443712D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28252 -0.18266 -0.16474 0.01756 0.04732 Iteration 1 RMS(Cart)= 0.00076584 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000144 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58840 0.00000 -0.00005 -0.00005 -0.00010 2.58829 R2 2.70385 0.00009 0.00016 0.00017 0.00033 2.70418 R3 2.06317 -0.00001 0.00003 -0.00005 -0.00002 2.06315 R4 2.06178 0.00004 0.00010 0.00006 0.00016 2.06194 R5 4.61900 0.00362 0.00000 0.00000 0.00000 4.61900 R6 2.78860 0.00003 -0.00002 0.00009 0.00007 2.78868 R7 2.59207 -0.00005 -0.00007 -0.00009 -0.00017 2.59191 R8 2.06223 0.00004 0.00010 0.00006 0.00016 2.06239 R9 3.82094 0.01077 0.00000 0.00000 0.00000 3.82094 R10 2.80701 0.00000 0.00001 0.00011 0.00012 2.80712 R11 2.05211 -0.00002 -0.00003 -0.00005 -0.00008 2.05203 R12 2.68835 0.00000 -0.00001 0.00002 0.00001 2.68836 R13 2.73670 0.00011 0.00005 0.00013 0.00018 2.73688 R14 2.81188 -0.00004 0.00004 0.00005 0.00009 2.81197 R15 2.53367 0.00000 -0.00003 0.00001 -0.00003 2.53365 R16 2.53641 0.00000 -0.00006 0.00003 -0.00003 2.53638 R17 2.04228 -0.00001 0.00000 -0.00003 -0.00003 2.04225 R18 2.04207 0.00002 0.00004 0.00003 0.00007 2.04214 R19 2.03986 0.00001 0.00001 0.00003 0.00003 2.03989 R20 2.03959 0.00001 0.00004 0.00001 0.00005 2.03964 A1 2.09873 -0.00004 0.00003 -0.00006 -0.00003 2.09870 A2 2.11138 0.00005 0.00003 0.00018 0.00021 2.11159 A3 2.06689 -0.00001 -0.00008 -0.00009 -0.00017 2.06673 A4 2.10513 -0.00002 0.00008 0.00008 0.00015 2.10528 A5 2.11956 0.00007 0.00013 -0.00005 0.00008 2.11964 A6 2.03348 -0.00006 -0.00016 -0.00010 -0.00026 2.03322 A7 2.11913 -0.00003 0.00030 0.00010 0.00040 2.11954 A8 1.66996 -0.00019 0.00023 0.00029 0.00052 1.67048 A9 2.10607 0.00015 0.00005 0.00014 0.00020 2.10627 A10 1.65958 0.00033 -0.00080 0.00002 -0.00078 1.65880 A11 2.03921 -0.00010 -0.00022 -0.00025 -0.00048 2.03873 A12 1.56098 -0.00026 -0.00008 -0.00032 -0.00040 1.56059 A13 2.07108 -0.00010 -0.00008 -0.00005 -0.00013 2.07094 A14 2.07995 -0.00003 -0.00012 -0.00014 -0.00027 2.07968 A15 2.12205 0.00011 0.00017 0.00024 0.00041 2.12246 A16 2.29008 -0.00009 -0.00033 -0.00033 -0.00066 2.28942 A17 2.07666 -0.00098 -0.00039 -0.00002 -0.00041 2.07625 A18 2.02211 -0.00006 0.00001 0.00000 0.00002 2.02213 A19 2.10259 0.00005 0.00002 0.00004 0.00006 2.10265 A20 2.15824 0.00002 -0.00003 -0.00003 -0.00007 2.15818 A21 2.01964 -0.00003 -0.00008 -0.00006 -0.00013 2.01951 A22 2.11370 0.00000 0.00006 -0.00009 -0.00004 2.11366 A23 2.14979 0.00003 0.00002 0.00015 0.00017 2.14996 A24 2.15731 0.00001 0.00003 0.00004 0.00007 2.15738 A25 2.15322 -0.00001 0.00000 -0.00005 -0.00005 2.15317 A26 1.97266 0.00000 -0.00002 0.00001 -0.00002 1.97264 A27 2.15819 0.00000 0.00000 -0.00001 -0.00001 2.15817 A28 2.15410 0.00000 0.00002 0.00001 0.00003 2.15414 A29 1.97084 0.00000 -0.00002 0.00000 -0.00002 1.97081 D1 3.03403 -0.00003 0.00006 -0.00029 -0.00023 3.03381 D2 -0.35431 -0.00008 0.00027 -0.00066 -0.00039 -0.35470 D3 0.01358 0.00004 0.00027 -0.00062 -0.00035 0.01323 D4 2.90842 -0.00001 0.00048 -0.00100 -0.00051 2.90791 D5 -0.01288 0.00006 0.00016 0.00002 0.00018 -0.01270 D6 -3.00463 0.00015 0.00044 -0.00034 0.00010 -3.00452 D7 3.01062 -0.00001 -0.00004 0.00036 0.00033 3.01095 D8 0.01888 0.00008 0.00025 0.00001 0.00025 0.01913 D9 0.29750 0.00008 -0.00071 0.00131 0.00060 0.29810 D10 -2.83270 0.00003 -0.00059 0.00127 0.00068 -2.83202 D11 -3.08121 0.00004 -0.00048 0.00098 0.00049 -3.08072 D12 0.07177 -0.00002 -0.00036 0.00094 0.00058 0.07235 D13 -2.93368 0.00013 0.00055 -0.00011 0.00044 -2.93324 D14 0.05430 0.00002 0.00023 0.00022 0.00045 0.05475 D15 -1.19694 0.00039 -0.00020 0.00012 -0.00008 -1.19702 D16 1.79104 0.00029 -0.00051 0.00045 -0.00006 1.79097 D17 0.42141 -0.00001 -0.00014 -0.00006 -0.00021 0.42121 D18 -2.87380 -0.00011 -0.00046 0.00027 -0.00019 -2.87399 D19 0.92878 0.00007 -0.00030 0.00017 -0.00013 0.92865 D20 3.06381 0.00006 -0.00009 0.00032 0.00023 3.06405 D21 -1.17911 -0.00005 -0.00035 0.00004 -0.00031 -1.17942 D22 -0.45232 0.00000 -0.00033 0.00074 0.00041 -0.45191 D23 2.66644 0.00008 -0.00033 0.00120 0.00087 2.66731 D24 2.89333 -0.00014 -0.00105 0.00075 -0.00031 2.89302 D25 -0.27109 -0.00006 -0.00106 0.00121 0.00015 -0.27094 D26 1.22799 -0.00037 -0.00011 0.00090 0.00079 1.22877 D27 -1.93644 -0.00029 -0.00011 0.00136 0.00125 -1.93519 D28 -1.89405 -0.00001 -0.00009 -0.00023 -0.00032 -1.89437 D29 0.09208 -0.00006 0.00070 -0.00131 -0.00061 0.09148 D30 -3.06116 0.00000 0.00057 -0.00127 -0.00070 -3.06185 D31 -3.02587 -0.00014 0.00070 -0.00179 -0.00108 -3.02695 D32 0.10408 -0.00008 0.00057 -0.00175 -0.00117 0.10291 D33 -3.10656 -0.00006 -0.00003 -0.00092 -0.00095 -3.10751 D34 0.03196 -0.00005 -0.00013 -0.00051 -0.00064 0.03132 D35 0.01035 0.00002 -0.00003 -0.00042 -0.00045 0.00990 D36 -3.13431 0.00003 -0.00013 -0.00001 -0.00014 -3.13446 D37 3.12987 0.00003 0.00011 -0.00002 0.00009 3.12996 D38 0.00084 0.00004 0.00008 0.00019 0.00027 0.00111 D39 0.00053 -0.00003 0.00024 -0.00006 0.00019 0.00071 D40 -3.12850 -0.00002 0.00021 0.00015 0.00036 -3.12814 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003282 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-2.233154D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660204 -0.255659 1.706405 2 6 0 -0.194072 0.891847 1.121650 3 6 0 0.631283 -1.582048 0.162331 4 6 0 -0.235029 -1.534266 1.224614 5 1 0 -1.442226 -0.221042 2.467463 6 1 0 -0.710202 -2.430433 1.612232 7 1 0 0.835533 -2.515978 -0.364117 8 1 0 -0.588819 1.865581 1.415908 9 16 0 -1.384525 0.350721 -0.943408 10 8 0 -2.742990 0.611758 -0.611327 11 8 0 -0.688838 -0.892299 -1.205085 12 6 0 1.522640 -0.433119 -0.141075 13 6 0 1.044133 0.898700 0.318840 14 6 0 2.691591 -0.626613 -0.768545 15 1 0 3.391864 0.167036 -0.986885 16 1 0 3.031693 -1.595154 -1.106293 17 6 0 1.687148 2.044778 0.045855 18 1 0 2.600166 2.096492 -0.527704 19 1 0 1.350110 3.011517 0.387588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369667 0.000000 3 C 2.410687 2.778787 0.000000 4 C 1.430990 2.428642 1.371578 0.000000 5 H 1.091772 2.146538 3.386061 2.174064 0.000000 6 H 2.177386 3.397735 2.149780 1.085888 2.479654 7 H 3.410767 3.857572 1.091371 2.152656 4.297995 8 H 2.142229 1.091133 3.866038 3.423554 2.487583 9 S 2.813156 2.444271 3.003621 3.094323 3.458943 10 O 3.234547 3.094938 4.098420 3.777031 3.444487 11 O 2.980421 2.973494 2.021955 2.553723 3.808647 12 C 2.865220 2.509404 1.485466 2.483352 3.954729 13 C 2.482468 1.475704 2.519733 2.894134 3.471655 14 C 4.183003 3.769033 2.454436 3.655356 5.265423 15 H 4.883824 4.222583 3.464217 4.575972 5.954121 16 H 4.830696 4.642678 2.715060 4.013516 5.888622 17 C 3.682322 2.454704 3.779191 4.230106 4.559727 18 H 4.599334 3.461113 4.228984 4.928626 5.539217 19 H 4.056486 2.723297 4.654921 4.886453 4.751048 6 7 8 9 10 6 H 0.000000 7 H 2.510492 0.000000 8 H 4.302210 4.939163 0.000000 9 S 3.836773 3.671811 2.914502 0.000000 10 O 4.281515 4.759167 3.212818 1.422618 0.000000 11 O 3.209921 2.380602 3.805983 1.448293 2.614245 12 C 3.471158 2.204579 3.488048 3.116048 4.416843 13 C 3.979156 3.488549 2.192019 2.791404 3.910223 14 C 4.527037 2.679219 4.663041 4.195293 5.576105 15 H 5.507196 3.757823 4.950183 4.780118 6.162407 16 H 4.699984 2.494367 5.607699 4.828659 6.201807 17 C 5.313035 4.657663 2.662552 3.644674 4.702292 18 H 6.002576 4.941212 3.741734 4.370160 5.546237 19 H 5.946382 5.602058 2.475895 4.040993 4.848726 11 12 13 14 15 11 O 0.000000 12 C 2.496718 0.000000 13 C 2.921167 1.488030 0.000000 14 C 3.418839 1.340748 2.494615 0.000000 15 H 4.221603 2.137657 2.784258 1.080710 0.000000 16 H 3.787627 2.135231 3.492951 1.080655 1.802580 17 C 3.979520 2.490377 1.342193 2.967909 2.738343 18 H 4.495472 2.776594 2.138359 2.735263 2.135517 19 H 4.683343 3.489236 2.135964 4.046258 3.761517 16 17 18 19 16 H 0.000000 17 C 4.047759 0.000000 18 H 3.761546 1.079466 0.000000 19 H 5.126482 1.079333 1.799353 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 -0.530509 -0.428061 1.761299 2 6 0 -0.139816 0.782294 1.252982 3 6 0 0.726410 -1.567276 0.048479 4 6 0 -0.083463 -1.643626 1.152789 5 1 0 -1.271767 -0.489175 2.560529 6 1 0 -0.503151 -2.587873 1.486573 7 1 0 0.937594 -2.445270 -0.564400 8 1 0 -0.554926 1.711010 1.647624 9 16 0 -1.416920 0.363326 -0.788569 10 8 0 -2.764734 0.538695 -0.368469 11 8 0 -0.689595 -0.823528 -1.188481 12 6 0 1.556309 -0.360753 -0.200880 13 6 0 1.052870 0.907351 0.393003 14 6 0 2.696774 -0.452535 -0.899821 15 1 0 3.353949 0.385180 -1.084991 16 1 0 3.054850 -1.374801 -1.334586 17 6 0 1.636677 2.098071 0.186036 18 1 0 2.515343 2.235230 -0.425831 19 1 0 1.281939 3.018345 0.624462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5138108 0.9325438 0.8593549 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 346.6305236063 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 PreOpt TS PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000159 -0.000010 0.000151 Ang= 0.03 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) = 0.493205164389E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039727 0.000058858 0.000052410 2 6 0.001560499 0.000713538 0.002744057 3 6 0.007195905 -0.003764341 0.007484712 4 6 0.000028213 -0.000081316 -0.000006563 5 1 0.000013049 -0.000019643 -0.000006811 6 1 -0.000014366 0.000019709 0.000003610 7 1 0.000014940 0.000000562 -0.000003783 8 1 -0.000000771 0.000006764 -0.000000043 9 16 -0.001569480 -0.000679188 -0.002761733 10 8 -0.000021285 -0.000008458 0.000007546 11 8 -0.007223364 0.003750016 -0.007484705 12 6 0.000008725 0.000009368 0.000003932 13 6 0.000044058 -0.000017337 -0.000035045 14 6 0.000002015 0.000024670 -0.000012729 15 1 -0.000003679 -0.000004006 -0.000000065 16 1 0.000005479 -0.000008120 0.000008664 17 6 -0.000008088 0.000005585 0.000002749 18 1 0.000004175 -0.000002866 0.000000553 19 1 0.000003703 -0.000003793 0.000003244 ------------------------------------------------------------------- Cartesian Forces: Max 0.007484712 RMS 0.002157324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010780754 RMS 0.001213998 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 7 6 8 9 10 11 12 13 14 15 16 DE= -2.84D-07 DEPred=-2.23D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.77D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 1 1 1 1 0 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00203 0.00934 0.01173 0.01469 0.01685 Eigenvalues --- 0.01795 0.02112 0.02632 0.02683 0.02780 Eigenvalues --- 0.02889 0.03064 0.03293 0.03568 0.05098 Eigenvalues --- 0.07784 0.10490 0.14358 0.15626 0.15803 Eigenvalues --- 0.15974 0.15997 0.16001 0.16012 0.18508 Eigenvalues --- 0.19317 0.20429 0.22519 0.24465 0.24940 Eigenvalues --- 0.25206 0.29660 0.31389 0.32278 0.33999 Eigenvalues --- 0.34738 0.35004 0.35171 0.35257 0.35264 Eigenvalues --- 0.35324 0.35448 0.35547 0.47159 0.50159 Eigenvalues --- 0.57403 0.58180 0.66230 0.809241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.17296262D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25584 -0.27224 -0.00128 -0.00512 0.02281 Iteration 1 RMS(Cart)= 0.00037366 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58829 0.00001 -0.00002 0.00004 0.00001 2.58831 R2 2.70418 -0.00001 0.00012 0.00003 0.00016 2.70434 R3 2.06315 -0.00001 -0.00002 -0.00003 -0.00005 2.06309 R4 2.06194 0.00001 0.00005 -0.00001 0.00004 2.06199 R5 4.61900 0.00362 0.00000 0.00000 0.00000 4.61900 R6 2.78868 0.00002 0.00005 0.00006 0.00011 2.78878 R7 2.59191 -0.00004 -0.00004 0.00001 -0.00002 2.59188 R8 2.06239 0.00000 0.00004 0.00000 0.00004 2.06243 R9 3.82094 0.01078 0.00000 0.00000 0.00000 3.82094 R10 2.80712 -0.00002 0.00005 0.00000 0.00005 2.80718 R11 2.05203 -0.00001 -0.00003 -0.00001 -0.00004 2.05199 R12 2.68836 0.00002 -0.00001 0.00004 0.00003 2.68839 R13 2.73688 0.00007 0.00004 0.00001 0.00006 2.73693 R14 2.81197 -0.00008 0.00002 -0.00009 -0.00007 2.81190 R15 2.53365 0.00000 -0.00001 0.00000 -0.00001 2.53364 R16 2.53638 0.00000 -0.00001 -0.00001 -0.00002 2.53636 R17 2.04225 -0.00001 -0.00001 -0.00001 -0.00002 2.04222 R18 2.04214 0.00001 0.00003 0.00000 0.00003 2.04217 R19 2.03989 0.00000 0.00001 0.00000 0.00001 2.03991 R20 2.03964 0.00000 0.00001 -0.00002 0.00000 2.03964 A1 2.09870 -0.00004 -0.00002 -0.00004 -0.00006 2.09864 A2 2.11159 0.00003 0.00010 0.00009 0.00019 2.11178 A3 2.06673 0.00000 -0.00007 -0.00006 -0.00014 2.06659 A4 2.10528 -0.00003 0.00004 0.00000 0.00004 2.10533 A5 2.11964 0.00005 0.00004 -0.00003 0.00001 2.11965 A6 2.03322 -0.00003 -0.00010 0.00002 -0.00007 2.03315 A7 2.11954 -0.00006 0.00015 -0.00003 0.00012 2.11966 A8 1.67048 -0.00024 0.00008 0.00004 0.00012 1.67060 A9 2.10627 0.00014 0.00002 0.00007 0.00009 2.10636 A10 1.65880 0.00035 -0.00019 0.00014 -0.00005 1.65874 A11 2.03873 -0.00006 -0.00015 -0.00005 -0.00021 2.03852 A12 1.56059 -0.00023 -0.00001 -0.00007 -0.00008 1.56051 A13 2.07094 -0.00008 -0.00004 -0.00002 -0.00006 2.07088 A14 2.07968 -0.00001 -0.00012 -0.00007 -0.00019 2.07949 A15 2.12246 0.00007 0.00015 0.00006 0.00021 2.12267 A16 2.28942 -0.00003 -0.00014 -0.00014 -0.00028 2.28914 A17 2.07625 -0.00096 -0.00002 0.00002 0.00000 2.07625 A18 2.02213 -0.00007 -0.00001 0.00000 -0.00001 2.02212 A19 2.10265 0.00005 0.00003 0.00004 0.00007 2.10272 A20 2.15818 0.00003 -0.00003 -0.00003 -0.00006 2.15812 A21 2.01951 -0.00002 -0.00004 0.00002 -0.00002 2.01949 A22 2.11366 0.00001 0.00000 -0.00003 -0.00003 2.11363 A23 2.14996 0.00001 0.00005 0.00000 0.00005 2.15001 A24 2.15738 0.00000 0.00002 0.00000 0.00002 2.15740 A25 2.15317 0.00000 -0.00002 -0.00001 -0.00003 2.15314 A26 1.97264 0.00000 0.00000 0.00001 0.00001 1.97265 A27 2.15817 0.00000 -0.00001 -0.00002 -0.00003 2.15815 A28 2.15414 0.00000 0.00001 0.00000 0.00001 2.15415 A29 1.97081 0.00000 0.00000 0.00001 0.00001 1.97082 D1 3.03381 -0.00003 -0.00006 -0.00004 -0.00009 3.03371 D2 -0.35470 -0.00008 -0.00014 -0.00010 -0.00024 -0.35494 D3 0.01323 0.00005 -0.00010 0.00010 -0.00001 0.01322 D4 2.90791 0.00000 -0.00018 0.00003 -0.00015 2.90776 D5 -0.01270 0.00005 0.00017 -0.00014 0.00003 -0.01267 D6 -3.00452 0.00015 0.00024 0.00007 0.00030 -3.00422 D7 3.01095 -0.00002 0.00023 -0.00027 -0.00004 3.01092 D8 0.01913 0.00007 0.00029 -0.00005 0.00024 0.01937 D9 0.29810 0.00008 -0.00006 0.00046 0.00040 0.29850 D10 -2.83202 0.00002 -0.00007 0.00076 0.00069 -2.83133 D11 -3.08072 0.00004 -0.00012 0.00040 0.00028 -3.08044 D12 0.07235 -0.00002 -0.00012 0.00069 0.00057 0.07291 D13 -2.93324 0.00012 0.00008 -0.00008 0.00000 -2.93324 D14 0.05475 0.00002 -0.00001 -0.00031 -0.00032 0.05443 D15 -1.19702 0.00038 -0.00006 0.00010 0.00004 -1.19698 D16 1.79097 0.00028 -0.00015 -0.00013 -0.00028 1.79069 D17 0.42121 -0.00001 -0.00002 0.00005 0.00003 0.42123 D18 -2.87399 -0.00011 -0.00011 -0.00018 -0.00029 -2.87428 D19 0.92865 0.00008 -0.00004 -0.00003 -0.00006 0.92859 D20 3.06405 0.00004 0.00010 -0.00003 0.00007 3.06412 D21 -1.17942 -0.00003 -0.00006 -0.00009 -0.00015 -1.17957 D22 -0.45191 0.00001 -0.00018 0.00031 0.00013 -0.45178 D23 2.66731 0.00008 -0.00014 0.00030 0.00016 2.66747 D24 2.89302 -0.00011 -0.00031 0.00043 0.00012 2.89314 D25 -0.27094 -0.00005 -0.00027 0.00042 0.00015 -0.27079 D26 1.22877 -0.00039 -0.00008 0.00032 0.00023 1.22900 D27 -1.93519 -0.00033 -0.00004 0.00030 0.00026 -1.93493 D28 -1.89437 0.00001 -0.00007 0.00044 0.00037 -1.89400 D29 0.09148 -0.00007 0.00020 -0.00054 -0.00034 0.09114 D30 -3.06185 -0.00001 0.00020 -0.00084 -0.00064 -3.06249 D31 -3.02695 -0.00014 0.00016 -0.00053 -0.00037 -3.02732 D32 0.10291 -0.00008 0.00016 -0.00083 -0.00067 0.10224 D33 -3.10751 -0.00004 -0.00023 0.00005 -0.00017 -3.10768 D34 0.03132 -0.00005 -0.00016 -0.00032 -0.00048 0.03084 D35 0.00990 0.00003 -0.00018 0.00004 -0.00014 0.00976 D36 -3.13446 0.00003 -0.00012 -0.00033 -0.00045 -3.13490 D37 3.12996 0.00003 0.00011 -0.00033 -0.00023 3.12973 D38 0.00111 0.00004 0.00012 -0.00009 0.00003 0.00114 D39 0.00071 -0.00003 0.00010 -0.00002 0.00008 0.00080 D40 -3.12814 -0.00003 0.00011 0.00023 0.00034 -3.12780 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001343 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-4.124621D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3697 -DE/DX = 0.0 ! ! R2 R(1,4) 1.431 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,9) 2.4443 -DE/DX = 0.0036 ! ! R6 R(2,13) 1.4757 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3716 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R9 R(3,11) 2.022 -DE/DX = 0.0108 ! ! R10 R(3,12) 1.4855 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0859 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4226 -DE/DX = 0.0 ! ! R13 R(9,11) 1.4483 -DE/DX = 0.0001 ! ! R14 R(12,13) 1.488 -DE/DX = -0.0001 ! ! R15 R(12,14) 1.3407 -DE/DX = 0.0 ! ! R16 R(13,17) 1.3422 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0807 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0795 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.2468 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.9851 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.4147 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.6239 -DE/DX = 0.0 ! ! A5 A(1,2,13) 121.4466 -DE/DX = 0.0001 ! ! A6 A(8,2,13) 116.495 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.4406 -DE/DX = -0.0001 ! ! A8 A(4,3,11) 95.7114 -DE/DX = -0.0002 ! ! A9 A(4,3,12) 120.6805 -DE/DX = 0.0001 ! ! A10 A(7,3,11) 95.042 -DE/DX = 0.0004 ! ! A11 A(7,3,12) 116.8108 -DE/DX = -0.0001 ! ! A12 A(11,3,12) 89.4152 -DE/DX = -0.0002 ! ! A13 A(1,4,3) 118.6562 -DE/DX = -0.0001 ! ! A14 A(1,4,6) 119.157 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.6079 -DE/DX = 0.0001 ! ! A16 A(10,9,11) 131.174 -DE/DX = 0.0 ! ! A17 A(3,11,9) 118.9605 -DE/DX = -0.001 ! ! A18 A(3,12,13) 115.8593 -DE/DX = -0.0001 ! ! A19 A(3,12,14) 120.4729 -DE/DX = 0.0 ! ! A20 A(13,12,14) 123.6544 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.7092 -DE/DX = 0.0 ! ! A22 A(2,13,17) 121.1036 -DE/DX = 0.0 ! ! A23 A(12,13,17) 123.1837 -DE/DX = 0.0 ! ! A24 A(12,14,15) 123.6085 -DE/DX = 0.0 ! ! A25 A(12,14,16) 123.3674 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0239 -DE/DX = 0.0 ! ! A27 A(13,17,18) 123.6543 -DE/DX = 0.0 ! ! A28 A(13,17,19) 123.4229 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.9193 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 173.8243 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -20.3228 -DE/DX = -0.0001 ! ! D3 D(5,1,2,8) 0.7579 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 166.6107 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.7277 -DE/DX = 0.0001 ! ! D6 D(2,1,4,6) -172.1466 -DE/DX = 0.0001 ! ! D7 D(5,1,4,3) 172.5148 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 1.0959 -DE/DX = 0.0001 ! ! D9 D(1,2,13,12) 17.0799 -DE/DX = 0.0001 ! ! D10 D(1,2,13,17) -162.2628 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) -176.5121 -DE/DX = 0.0 ! ! D12 D(8,2,13,17) 4.1451 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -168.0621 -DE/DX = 0.0001 ! ! D14 D(7,3,4,6) 3.1371 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) -68.5841 -DE/DX = 0.0004 ! ! D16 D(11,3,4,6) 102.6152 -DE/DX = 0.0003 ! ! D17 D(12,3,4,1) 24.1334 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) -164.6674 -DE/DX = -0.0001 ! ! D19 D(4,3,11,9) 53.208 -DE/DX = 0.0001 ! ! D20 D(7,3,11,9) 175.5571 -DE/DX = 0.0 ! ! D21 D(12,3,11,9) -67.5759 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) -25.8925 -DE/DX = 0.0 ! ! D23 D(4,3,12,14) 152.8257 -DE/DX = 0.0001 ! ! D24 D(7,3,12,13) 165.758 -DE/DX = -0.0001 ! ! D25 D(7,3,12,14) -15.5238 -DE/DX = 0.0 ! ! D26 D(11,3,12,13) 70.4035 -DE/DX = -0.0004 ! ! D27 D(11,3,12,14) -110.8783 -DE/DX = -0.0003 ! ! D28 D(10,9,11,3) -108.5395 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) 5.2413 -DE/DX = -0.0001 ! ! D30 D(3,12,13,17) -175.4311 -DE/DX = 0.0 ! ! D31 D(14,12,13,2) -173.4315 -DE/DX = -0.0001 ! ! D32 D(14,12,13,17) 5.8961 -DE/DX = -0.0001 ! ! D33 D(3,12,14,15) -178.0472 -DE/DX = 0.0 ! ! D34 D(3,12,14,16) 1.7945 -DE/DX = 0.0 ! ! D35 D(13,12,14,15) 0.5671 -DE/DX = 0.0 ! ! D36 D(13,12,14,16) -179.5912 -DE/DX = 0.0 ! ! D37 D(2,13,17,18) 179.3334 -DE/DX = 0.0 ! ! D38 D(2,13,17,19) 0.0633 -DE/DX = 0.0 ! ! D39 D(12,13,17,18) 0.0409 -DE/DX = 0.0 ! ! D40 D(12,13,17,19) -179.2291 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660204 -0.255659 1.706405 2 6 0 -0.194072 0.891847 1.121650 3 6 0 0.631283 -1.582048 0.162331 4 6 0 -0.235029 -1.534266 1.224614 5 1 0 -1.442226 -0.221042 2.467463 6 1 0 -0.710202 -2.430433 1.612232 7 1 0 0.835533 -2.515978 -0.364117 8 1 0 -0.588819 1.865581 1.415908 9 16 0 -1.384525 0.350721 -0.943408 10 8 0 -2.742990 0.611758 -0.611327 11 8 0 -0.688838 -0.892299 -1.205085 12 6 0 1.522640 -0.433119 -0.141075 13 6 0 1.044133 0.898700 0.318840 14 6 0 2.691591 -0.626613 -0.768545 15 1 0 3.391864 0.167036 -0.986885 16 1 0 3.031693 -1.595154 -1.106293 17 6 0 1.687148 2.044778 0.045855 18 1 0 2.600166 2.096492 -0.527704 19 1 0 1.350110 3.011517 0.387588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369667 0.000000 3 C 2.410687 2.778787 0.000000 4 C 1.430990 2.428642 1.371578 0.000000 5 H 1.091772 2.146538 3.386061 2.174064 0.000000 6 H 2.177386 3.397735 2.149780 1.085888 2.479654 7 H 3.410767 3.857572 1.091371 2.152656 4.297995 8 H 2.142229 1.091133 3.866038 3.423554 2.487583 9 S 2.813156 2.444271 3.003621 3.094323 3.458943 10 O 3.234547 3.094938 4.098420 3.777031 3.444487 11 O 2.980421 2.973494 2.021955 2.553723 3.808647 12 C 2.865220 2.509404 1.485466 2.483352 3.954729 13 C 2.482468 1.475704 2.519733 2.894134 3.471655 14 C 4.183003 3.769033 2.454436 3.655356 5.265423 15 H 4.883824 4.222583 3.464217 4.575972 5.954121 16 H 4.830696 4.642678 2.715060 4.013516 5.888622 17 C 3.682322 2.454704 3.779191 4.230106 4.559727 18 H 4.599334 3.461113 4.228984 4.928626 5.539217 19 H 4.056486 2.723297 4.654921 4.886453 4.751048 6 7 8 9 10 6 H 0.000000 7 H 2.510492 0.000000 8 H 4.302210 4.939163 0.000000 9 S 3.836773 3.671811 2.914502 0.000000 10 O 4.281515 4.759167 3.212818 1.422618 0.000000 11 O 3.209921 2.380602 3.805983 1.448293 2.614245 12 C 3.471158 2.204579 3.488048 3.116048 4.416843 13 C 3.979156 3.488549 2.192019 2.791404 3.910223 14 C 4.527037 2.679219 4.663041 4.195293 5.576105 15 H 5.507196 3.757823 4.950183 4.780118 6.162407 16 H 4.699984 2.494367 5.607699 4.828659 6.201807 17 C 5.313035 4.657663 2.662552 3.644674 4.702292 18 H 6.002576 4.941212 3.741734 4.370160 5.546237 19 H 5.946382 5.602058 2.475895 4.040993 4.848726 11 12 13 14 15 11 O 0.000000 12 C 2.496718 0.000000 13 C 2.921167 1.488030 0.000000 14 C 3.418839 1.340748 2.494615 0.000000 15 H 4.221603 2.137657 2.784258 1.080710 0.000000 16 H 3.787627 2.135231 3.492951 1.080655 1.802580 17 C 3.979520 2.490377 1.342193 2.967909 2.738343 18 H 4.495472 2.776594 2.138359 2.735263 2.135517 19 H 4.683343 3.489236 2.135964 4.046258 3.761517 16 17 18 19 16 H 0.000000 17 C 4.047759 0.000000 18 H 3.761546 1.079466 0.000000 19 H 5.126482 1.079333 1.799353 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 -0.530509 -0.428061 1.761299 2 6 0 -0.139816 0.782294 1.252982 3 6 0 0.726410 -1.567276 0.048479 4 6 0 -0.083463 -1.643626 1.152789 5 1 0 -1.271767 -0.489175 2.560529 6 1 0 -0.503151 -2.587873 1.486573 7 1 0 0.937594 -2.445270 -0.564400 8 1 0 -0.554926 1.711010 1.647624 9 16 0 -1.416920 0.363326 -0.788569 10 8 0 -2.764734 0.538695 -0.368469 11 8 0 -0.689595 -0.823528 -1.188481 12 6 0 1.556309 -0.360753 -0.200880 13 6 0 1.052870 0.907351 0.393003 14 6 0 2.696774 -0.452535 -0.899821 15 1 0 3.353949 0.385180 -1.084991 16 1 0 3.054850 -1.374801 -1.334586 17 6 0 1.636677 2.098071 0.186036 18 1 0 2.515343 2.235230 -0.425831 19 1 0 1.281939 3.018345 0.624462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5138108 0.9325438 0.8593549 ********************************************************************** 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 -- -1.17631 -1.11020 -1.08081 -1.01682 -0.99369 Alpha occ. eigenvalues -- -0.90310 -0.84569 -0.77236 -0.74476 -0.71991 Alpha occ. eigenvalues -- -0.63379 -0.60947 -0.60025 -0.58168 -0.54667 Alpha occ. eigenvalues -- -0.54313 -0.52786 -0.52432 -0.51274 -0.49237 Alpha occ. eigenvalues -- -0.47683 -0.45485 -0.44296 -0.43610 -0.42887 Alpha occ. eigenvalues -- -0.40351 -0.37798 -0.34928 -0.31631 Alpha virt. eigenvalues -- -0.03104 -0.01543 0.01484 0.02791 0.04595 Alpha virt. eigenvalues -- 0.08361 0.10121 0.13482 0.13621 0.15014 Alpha virt. eigenvalues -- 0.16423 0.17671 0.18913 0.19553 0.20487 Alpha virt. eigenvalues -- 0.21043 0.21219 0.21391 0.21801 0.22181 Alpha virt. eigenvalues -- 0.22300 0.22779 0.23469 0.28108 0.29089 Alpha virt. eigenvalues -- 0.29569 0.30236 0.33289 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17631 -1.11020 -1.08081 -1.01682 -0.99369 1 1 C 1S 0.09680 -0.23993 -0.22288 0.38436 -0.14124 2 1PX 0.00709 -0.05891 -0.04749 0.02466 -0.00368 3 1PY 0.01289 -0.00747 -0.01794 -0.03415 -0.13616 4 1PZ -0.04308 0.07670 0.05448 -0.05411 0.00118 5 2 C 1S 0.10490 -0.24415 -0.23411 0.14586 -0.35377 6 1PX -0.01272 -0.04843 -0.03584 -0.09563 -0.04657 7 1PY -0.03467 0.07802 0.05699 -0.14218 -0.03135 8 1PZ -0.02916 0.03148 0.01262 0.08220 0.01639 9 3 C 1S 0.06412 -0.27536 -0.20177 0.11464 0.37689 10 1PX -0.02261 0.02064 -0.01647 -0.12391 0.04571 11 1PY 0.02974 -0.08257 -0.04762 -0.04542 0.01469 12 1PZ 0.01283 -0.04001 -0.05384 0.11740 -0.00388 13 4 C 1S 0.07463 -0.24432 -0.19793 0.34935 0.17184 14 1PX -0.00235 -0.03283 -0.02917 -0.02146 0.07862 15 1PY 0.03644 -0.08426 -0.06625 0.08304 -0.04573 16 1PZ -0.01746 0.05091 0.01964 0.00804 -0.10252 17 5 H 1S 0.02865 -0.06636 -0.06919 0.14752 -0.05890 18 6 H 1S 0.01955 -0.06799 -0.05751 0.12998 0.06821 19 7 H 1S 0.01494 -0.08582 -0.06261 0.02383 0.17287 20 8 H 1S 0.03404 -0.06888 -0.07965 0.03735 -0.16470 21 9 S 1S 0.62037 0.06030 0.08274 -0.03262 -0.01722 22 1PX -0.12949 -0.30260 0.23159 0.00359 -0.04185 23 1PY -0.16968 0.13635 -0.22061 0.00682 -0.01463 24 1PZ 0.03860 0.05691 -0.14696 0.03807 -0.01983 25 1D 0 -0.04816 -0.00817 -0.01020 0.00601 -0.00539 26 1D+1 -0.04723 -0.02205 -0.00009 0.00608 -0.00484 27 1D-1 0.02782 -0.00590 0.02310 -0.00564 -0.00352 28 1D+2 0.03486 0.04948 -0.05112 -0.00172 0.00607 29 1D-2 -0.06071 0.01139 -0.03530 0.00546 -0.00291 30 10 O 1S 0.46320 0.44705 -0.34754 -0.02430 0.06162 31 1PX 0.24692 0.14332 -0.09116 -0.00775 0.00612 32 1PY -0.06122 -0.00889 -0.01268 0.00119 -0.00597 33 1PZ -0.07521 -0.05291 0.01472 0.01280 -0.01118 34 11 O 1S 0.40636 -0.33163 0.53616 -0.05008 0.02559 35 1PX -0.13366 -0.00834 -0.10338 0.01450 0.03454 36 1PY 0.17657 -0.07412 0.15233 -0.02906 -0.02875 37 1PZ 0.08500 -0.06103 0.02102 0.02278 0.02017 38 12 C 1S 0.05582 -0.29341 -0.25166 -0.31423 0.29755 39 1PX -0.02867 0.05584 0.01244 -0.13259 0.06916 40 1PY 0.00370 -0.00397 -0.01137 -0.09778 -0.18530 41 1PZ 0.01134 -0.03156 -0.03111 0.07035 -0.07788 42 13 C 1S 0.07116 -0.28238 -0.25939 -0.29817 -0.32270 43 1PX -0.02798 0.02289 0.00402 -0.13702 0.06226 44 1PY -0.02041 0.05981 0.03200 -0.07249 -0.17690 45 1PZ 0.00215 0.00018 -0.01146 0.09299 -0.07557 46 14 C 1S 0.01196 -0.12952 -0.13559 -0.34296 0.30797 47 1PX -0.01084 0.06733 0.05772 0.08560 -0.08934 48 1PY 0.00135 -0.00652 -0.00843 -0.04122 -0.04697 49 1PZ 0.00558 -0.04079 -0.04085 -0.05719 0.04403 50 15 H 1S 0.00364 -0.04451 -0.05000 -0.15059 0.09073 51 16 H 1S 0.00332 -0.04285 -0.04521 -0.11750 0.14044 52 17 C 1S 0.01957 -0.12226 -0.13602 -0.32392 -0.32722 53 1PX -0.01029 0.03121 0.02837 0.01944 0.08004 54 1PY -0.01377 0.06880 0.06634 0.10604 0.07114 55 1PZ 0.00226 -0.00844 -0.01185 0.00658 -0.04398 56 18 H 1S 0.00509 -0.04301 -0.04935 -0.14445 -0.10011 57 19 H 1S 0.00699 -0.03902 -0.04617 -0.10898 -0.14531 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.84569 -0.77236 -0.74476 -0.71991 1 1 C 1S 0.28616 0.28218 -0.06805 -0.13738 0.20427 2 1PX -0.03390 -0.06375 -0.02008 0.01997 -0.10442 3 1PY 0.19008 -0.21952 0.22942 -0.02440 0.08973 4 1PZ 0.03147 0.05973 0.01216 -0.07166 0.09126 5 2 C 1S 0.27650 -0.23337 0.27725 0.04243 -0.13428 6 1PX -0.11138 -0.09116 -0.10984 -0.00020 -0.18455 7 1PY -0.10500 -0.07056 0.14548 0.07959 -0.15244 8 1PZ 0.10533 0.09396 0.10796 -0.09882 0.13213 9 3 C 1S -0.32365 -0.19066 0.26343 0.01257 0.13236 10 1PX 0.10837 -0.09774 0.01759 -0.02693 0.18544 11 1PY 0.08157 -0.09166 -0.17780 -0.07713 0.12214 12 1PZ -0.09833 0.09190 -0.09915 0.10320 -0.14774 13 4 C 1S -0.27306 0.30601 -0.10396 0.10471 -0.23718 14 1PX -0.09810 -0.13895 0.09882 0.03157 0.01326 15 1PY 0.11303 0.01217 -0.09791 -0.08126 0.14935 16 1PZ 0.15045 0.15960 -0.15851 -0.04350 0.01515 17 5 H 1S 0.14624 0.18368 -0.02512 -0.10160 0.17363 18 6 H 1S -0.13055 0.19012 -0.04826 0.07365 -0.18717 19 7 H 1S -0.13858 -0.08081 0.24203 0.00188 0.07089 20 8 H 1S 0.11780 -0.09781 0.24729 0.03960 -0.06793 21 9 S 1S 0.02568 -0.02269 -0.06261 0.48696 0.17158 22 1PX 0.02479 -0.03163 -0.00611 0.06132 0.00541 23 1PY 0.00294 -0.03958 0.00967 0.04734 0.01058 24 1PZ 0.01699 -0.03905 0.03434 0.00568 -0.00193 25 1D 0 0.00620 -0.00129 0.00225 0.00799 0.00244 26 1D+1 0.00202 -0.00478 0.00170 0.00828 -0.00105 27 1D-1 0.00366 0.00387 -0.00149 -0.00090 -0.00415 28 1D+2 -0.00503 -0.00813 0.00000 -0.00978 0.00234 29 1D-2 0.00080 -0.00259 0.00239 0.00582 -0.00055 30 10 O 1S -0.05573 -0.00201 0.04960 -0.47459 -0.17421 31 1PX 0.00365 -0.00938 -0.01939 0.24148 0.10338 32 1PY 0.00163 -0.01072 0.00795 -0.01955 -0.01407 33 1PZ 0.00938 -0.00896 0.02055 -0.06565 -0.02960 34 11 O 1S -0.02685 0.03344 0.10804 -0.47653 -0.16194 35 1PX -0.03027 -0.06448 0.05335 -0.14998 -0.00666 36 1PY 0.03787 0.00344 -0.08304 0.23913 0.08578 37 1PZ -0.02707 -0.02968 0.00844 0.07461 0.03341 38 12 C 1S 0.12524 -0.15840 -0.22589 -0.09549 0.19044 39 1PX 0.18053 0.21313 0.07007 0.04790 -0.08885 40 1PY 0.01522 0.05487 -0.27522 -0.00672 -0.16732 41 1PZ -0.10677 -0.10708 -0.11634 -0.01710 -0.00287 42 13 C 1S -0.13788 -0.14654 -0.22170 -0.00887 -0.20216 43 1PX -0.07898 0.17546 -0.12519 -0.08571 0.14370 44 1PY -0.15140 0.19341 0.24606 0.04178 -0.01004 45 1PZ 0.03966 -0.07401 0.13549 0.02683 -0.11915 46 14 C 1S 0.36501 0.27041 0.16957 0.10880 -0.22837 47 1PX -0.02335 0.08336 0.10334 0.07623 -0.19268 48 1PY -0.00116 0.04209 -0.12160 -0.01233 -0.04417 49 1PZ 0.01380 -0.03789 -0.09379 -0.04304 0.09644 50 15 H 1S 0.15306 0.18308 0.07775 0.07610 -0.19889 51 16 H 1S 0.16062 0.12883 0.18269 0.08311 -0.15031 52 17 C 1S -0.32410 0.31838 0.18182 -0.03651 0.24130 53 1PX 0.02439 0.07412 -0.01578 -0.03484 0.13303 54 1PY 0.02484 0.05502 0.17895 0.00857 0.16966 55 1PZ -0.00980 -0.03806 0.04429 0.01165 -0.07185 56 18 H 1S -0.12784 0.20412 0.08366 -0.03294 0.20713 57 19 H 1S -0.14403 0.15156 0.18864 -0.00405 0.16080 11 12 13 14 15 O O O O O Eigenvalues -- -0.63379 -0.60947 -0.60025 -0.58168 -0.54667 1 1 C 1S -0.03575 -0.01172 -0.17321 -0.06739 0.00372 2 1PX 0.22962 -0.09434 0.12802 -0.16527 0.11509 3 1PY 0.06626 0.29168 0.06590 -0.12916 -0.02398 4 1PZ -0.28806 0.02609 -0.10775 -0.10804 -0.05660 5 2 C 1S -0.01728 0.04509 0.19076 -0.00282 0.02727 6 1PX 0.04845 -0.22994 -0.09430 -0.15345 0.08377 7 1PY -0.28226 -0.08124 0.16281 0.13376 -0.04872 8 1PZ -0.08203 0.15534 0.10591 -0.20205 0.00770 9 3 C 1S -0.02068 0.08653 -0.14333 -0.09112 -0.03766 10 1PX -0.12337 -0.18937 -0.02074 -0.14481 -0.03097 11 1PY 0.19676 -0.23598 0.09379 0.11487 0.00028 12 1PZ 0.15031 0.03344 0.22378 -0.18749 -0.05538 13 4 C 1S -0.04733 -0.04695 0.18484 0.03373 0.02291 14 1PX 0.13388 0.08709 0.03996 -0.25268 -0.02751 15 1PY 0.30234 -0.17230 -0.16802 -0.03046 0.03894 16 1PZ -0.15933 -0.23648 0.02083 0.00772 0.05055 17 5 H 1S -0.26225 0.03772 -0.20307 -0.00561 -0.08420 18 6 H 1S -0.25512 0.00376 0.18322 0.10268 0.00715 19 7 H 1S -0.18265 0.12766 -0.21967 -0.05460 0.00524 20 8 H 1S -0.19089 0.06294 0.24091 0.07144 -0.03185 21 9 S 1S -0.03601 0.01358 -0.05186 0.04326 0.03776 22 1PX 0.04350 -0.01755 -0.00126 0.16257 -0.29286 23 1PY -0.02328 -0.00510 -0.03587 0.11938 0.25420 24 1PZ 0.08106 0.07960 -0.06679 0.41791 -0.04788 25 1D 0 -0.00137 0.00301 0.00276 0.00536 -0.00094 26 1D+1 0.00508 0.00166 -0.00016 -0.01077 -0.00310 27 1D-1 -0.01067 -0.00942 0.01554 -0.03278 -0.00718 28 1D+2 0.00042 -0.00180 -0.01609 0.01830 0.06496 29 1D-2 -0.00399 0.00657 -0.00199 -0.01227 0.01820 30 10 O 1S 0.05137 -0.05183 0.06239 -0.01855 -0.31625 31 1PX -0.03513 0.06112 -0.09059 0.15179 0.46095 32 1PY -0.00629 -0.01701 0.00001 0.07954 0.10874 33 1PZ 0.05700 0.03382 -0.00801 0.30295 -0.28722 34 11 O 1S -0.01697 0.01508 -0.00033 0.06996 0.28937 35 1PX 0.04114 0.01214 -0.11315 0.33977 0.18231 36 1PY 0.00291 -0.08415 0.05728 -0.11029 -0.42299 37 1PZ 0.10769 0.07206 -0.08105 0.33443 -0.25987 38 12 C 1S -0.10265 -0.05263 0.19745 0.04630 0.01149 39 1PX -0.12517 0.02887 0.18664 -0.06718 0.03413 40 1PY 0.01561 0.31332 0.02283 0.03455 0.02126 41 1PZ 0.09350 0.02779 -0.02343 -0.16897 -0.00043 42 13 C 1S -0.09980 0.00342 -0.20353 -0.05385 -0.00528 43 1PX -0.05835 0.22087 -0.02578 -0.13059 -0.01590 44 1PY -0.14059 -0.10964 -0.15143 -0.01024 -0.05515 45 1PZ 0.01933 -0.18479 0.04098 -0.13775 0.07369 46 14 C 1S 0.08703 -0.02455 -0.04420 0.00153 0.00113 47 1PX 0.24000 0.08315 -0.26332 -0.10291 -0.02252 48 1PY 0.04394 0.33060 0.11977 0.03185 0.04541 49 1PZ -0.12550 0.01573 0.22331 -0.04002 0.03154 50 15 H 1S 0.18211 0.19389 -0.09092 -0.02053 0.01143 51 16 H 1S 0.10037 -0.17603 -0.21427 -0.03137 -0.04028 52 17 C 1S 0.09114 -0.04040 0.03517 0.00132 -0.00057 53 1PX 0.16146 0.21134 0.14894 -0.03371 0.03552 54 1PY 0.20503 -0.19410 0.29756 0.10624 0.07067 55 1PZ -0.07713 -0.19022 -0.02873 -0.07064 0.02774 56 18 H 1S 0.18308 0.15371 0.13384 0.01860 0.01763 57 19 H 1S 0.10069 -0.21884 0.15337 0.05213 0.04096 16 17 18 19 20 O O O O O Eigenvalues -- -0.54313 -0.52786 -0.52432 -0.51274 -0.49237 1 1 C 1S -0.01740 -0.02287 0.04164 0.06299 -0.01104 2 1PX -0.07984 -0.10252 0.17080 -0.06219 -0.12041 3 1PY -0.03662 -0.11867 0.08275 -0.07140 0.32906 4 1PZ 0.14999 0.12208 -0.24960 0.08265 0.15702 5 2 C 1S 0.02361 -0.06359 0.00812 -0.07546 -0.08294 6 1PX 0.02459 -0.19949 -0.10862 0.09325 -0.02813 7 1PY 0.09809 0.35849 -0.20146 -0.00283 -0.25581 8 1PZ -0.04496 0.16174 0.01182 -0.06436 0.06866 9 3 C 1S 0.03112 0.05262 -0.03074 0.08059 -0.06308 10 1PX 0.08989 -0.10141 -0.07087 -0.07333 -0.11925 11 1PY 0.04465 0.33494 -0.12484 -0.10592 0.02425 12 1PZ -0.05668 0.28902 0.01221 -0.00483 0.23146 13 4 C 1S -0.00129 0.04438 0.04208 -0.05641 -0.00913 14 1PX -0.02503 0.19646 0.03338 0.06465 0.14501 15 1PY -0.13847 0.23183 0.12065 0.13855 -0.32029 16 1PZ 0.10607 -0.16886 -0.04898 -0.09921 -0.18019 17 5 H 1S 0.11149 0.10900 -0.20617 0.11620 0.13267 18 6 H 1S 0.11296 -0.20949 -0.07446 -0.15945 0.11891 19 7 H 1S 0.02761 -0.30389 0.04039 0.08813 -0.16624 20 8 H 1S 0.05598 0.27999 -0.08963 -0.07561 -0.17667 21 9 S 1S 0.09577 0.00212 0.08379 0.02867 0.00457 22 1PX 0.17472 -0.02367 0.17780 0.05246 0.03614 23 1PY 0.29589 0.08868 0.25012 0.03607 0.09095 24 1PZ -0.23333 -0.02118 -0.09847 -0.04119 0.08187 25 1D 0 -0.00330 -0.00767 0.00342 -0.00544 0.00229 26 1D+1 -0.00790 -0.00825 -0.00870 0.00445 -0.02706 27 1D-1 0.03097 0.00419 0.02327 0.00058 0.01136 28 1D+2 0.03205 0.01085 0.01132 0.00008 -0.00102 29 1D-2 -0.06337 -0.02089 -0.06338 -0.01564 -0.03456 30 10 O 1S 0.11641 -0.03479 0.09740 0.03529 -0.01031 31 1PX -0.11688 0.07427 -0.08309 -0.05493 0.10554 32 1PY 0.35593 0.10153 0.35674 0.06900 0.16505 33 1PZ -0.13082 -0.04418 -0.01398 -0.02341 0.13365 34 11 O 1S 0.01254 0.05527 0.01765 -0.02700 0.05287 35 1PX 0.26554 0.07678 0.21008 0.04125 0.05549 36 1PY 0.28510 -0.00972 0.21123 0.06771 0.00888 37 1PZ -0.24195 -0.01255 -0.12858 0.02296 0.00668 38 12 C 1S 0.01191 0.02729 -0.07465 0.00117 0.05173 39 1PX -0.25464 -0.07292 0.22269 0.11973 0.01571 40 1PY 0.04778 -0.09644 -0.02633 0.08458 0.11591 41 1PZ 0.08337 0.06889 -0.22647 -0.06245 0.11795 42 13 C 1S 0.00698 -0.05411 -0.03863 -0.02834 0.05333 43 1PX -0.11178 0.16103 0.06851 -0.10184 0.10097 44 1PY -0.20752 0.18042 0.26681 0.01624 -0.11025 45 1PZ -0.05621 -0.09218 -0.08900 0.07623 -0.01446 46 14 C 1S -0.00847 0.01691 0.00359 0.03680 0.02743 47 1PX 0.20782 0.08676 -0.25459 -0.02207 0.00976 48 1PY 0.06731 0.00938 -0.06312 0.49065 -0.26544 49 1PZ -0.15101 -0.02038 0.08300 0.12633 -0.00056 50 15 H 1S 0.14987 0.05269 -0.15841 0.24883 -0.15107 51 16 H 1S 0.05087 0.02086 -0.04647 -0.32615 0.18542 52 17 C 1S -0.00850 -0.01370 0.02204 -0.03600 0.02595 53 1PX 0.14337 -0.10383 -0.09530 -0.29248 -0.18837 54 1PY 0.14994 -0.18843 -0.23893 0.24640 0.15198 55 1PZ -0.13333 0.03412 -0.03235 0.26128 0.21671 56 18 H 1S 0.15208 -0.09925 -0.06231 -0.25329 -0.19013 57 19 H 1S 0.01932 -0.08092 -0.12653 0.27632 0.21964 21 22 23 24 25 O O O O O Eigenvalues -- -0.47683 -0.45485 -0.44296 -0.43610 -0.42887 1 1 C 1S 0.00590 -0.02605 -0.01627 0.00150 0.01037 2 1PX 0.12336 0.19201 0.09297 0.05460 0.16979 3 1PY -0.08244 0.14870 0.05860 -0.11813 -0.13929 4 1PZ 0.12868 -0.15713 0.14000 -0.17983 0.04496 5 2 C 1S -0.01120 -0.01426 0.00610 -0.02288 -0.02765 6 1PX 0.16123 -0.18882 0.23325 -0.19970 0.04095 7 1PY 0.03556 -0.14068 -0.02973 0.10321 0.15399 8 1PZ 0.03435 0.23557 0.17576 0.11003 0.22685 9 3 C 1S 0.02298 0.01169 -0.01882 -0.00645 -0.03239 10 1PX 0.23420 0.22407 -0.09900 0.03656 -0.13537 11 1PY -0.07649 0.19681 0.13158 -0.13937 -0.21394 12 1PZ 0.09091 -0.14209 -0.09553 -0.14827 -0.06323 13 4 C 1S -0.01255 0.03420 -0.01256 -0.00465 0.01920 14 1PX 0.16552 -0.11309 -0.08165 -0.15308 0.03242 15 1PY 0.02308 -0.16717 -0.10148 0.14863 0.18231 16 1PZ 0.19089 0.23179 -0.01008 0.07822 0.02477 17 5 H 1S 0.01879 -0.22996 0.02087 -0.14180 -0.05893 18 6 H 1S -0.02619 0.22849 0.08937 -0.04032 -0.12528 19 7 H 1S 0.05316 -0.02455 -0.07411 0.17497 0.14519 20 8 H 1S -0.01874 0.02247 -0.04207 0.16271 0.15396 21 9 S 1S 0.00162 -0.02041 -0.00607 0.01653 -0.00496 22 1PX 0.08643 -0.00284 0.01580 -0.02000 0.05444 23 1PY 0.08039 -0.04907 -0.00821 0.03653 -0.03639 24 1PZ 0.23894 0.01958 -0.00710 -0.00277 -0.00572 25 1D 0 0.02870 0.00780 -0.09120 -0.01854 -0.00264 26 1D+1 -0.09027 -0.03477 0.05996 0.05200 -0.06272 27 1D-1 0.04492 -0.00227 -0.05384 0.01498 -0.01663 28 1D+2 -0.03724 0.03842 0.02859 -0.10564 0.10237 29 1D-2 -0.04997 0.01251 -0.08634 -0.06296 0.01565 30 10 O 1S -0.00442 -0.01107 0.00158 0.01293 0.00086 31 1PX 0.22434 0.06253 -0.06235 -0.09207 0.08933 32 1PY 0.23343 -0.17868 0.14466 0.45662 -0.35057 33 1PZ 0.53725 0.07170 -0.37236 -0.05805 0.06610 34 11 O 1S 0.06554 -0.00770 -0.03716 -0.01255 -0.02291 35 1PX -0.04847 0.14096 0.20959 -0.35929 0.41271 36 1PY 0.05510 0.10294 0.05809 -0.16159 0.25858 37 1PZ -0.05903 -0.06979 0.57070 0.21258 -0.06619 38 12 C 1S -0.03617 0.05711 -0.01819 0.04719 -0.01341 39 1PX 0.17018 -0.22003 0.07950 -0.03194 0.05085 40 1PY -0.14115 -0.14609 -0.13057 0.18513 0.29451 41 1PZ 0.22512 0.06917 0.03810 0.19610 0.02860 42 13 C 1S -0.00814 -0.06110 -0.01993 0.01126 0.01875 43 1PX 0.07709 0.21932 0.12837 0.23468 0.22299 44 1PY 0.01340 0.13349 0.04423 -0.16927 -0.20466 45 1PZ 0.25080 -0.08254 0.32533 -0.07769 0.06181 46 14 C 1S -0.01415 -0.03281 0.00914 -0.02924 -0.00150 47 1PX 0.11263 0.19101 0.00374 0.13380 -0.03277 48 1PY 0.06305 0.20105 0.02912 -0.11316 -0.16392 49 1PZ 0.19875 -0.08444 0.09625 0.00545 -0.03127 50 15 H 1S 0.06418 0.20006 0.01937 -0.03473 -0.12658 51 16 H 1S -0.08143 -0.07903 -0.04954 0.10544 0.12603 52 17 C 1S -0.00655 0.03370 0.00511 -0.00876 -0.02556 53 1PX 0.19315 -0.20800 0.20342 -0.05138 0.08835 54 1PY -0.08819 -0.09979 -0.10855 0.08508 0.09296 55 1PZ 0.05451 0.17390 0.16240 0.15611 0.17942 56 18 H 1S 0.08968 -0.19136 0.05447 -0.11052 -0.04237 57 19 H 1S -0.09394 0.06267 -0.07483 0.12845 0.09493 26 27 28 29 30 O O O O V Eigenvalues -- -0.40351 -0.37798 -0.34928 -0.31631 -0.03104 1 1 C 1S -0.01712 -0.01852 -0.00258 -0.00420 0.00323 2 1PX -0.34812 -0.13544 0.15520 -0.17109 0.28389 3 1PY -0.01013 0.01573 -0.00064 -0.03030 0.01522 4 1PZ -0.27474 -0.08220 0.14383 -0.12727 0.26446 5 2 C 1S 0.01399 -0.00035 -0.02703 0.02701 0.03209 6 1PX -0.20807 0.10537 0.02449 -0.27286 -0.22051 7 1PY -0.01928 0.00654 -0.00494 -0.01750 -0.01554 8 1PZ -0.27208 0.06852 0.06355 -0.33800 -0.26962 9 3 C 1S 0.00233 0.04075 -0.01549 -0.02265 0.02731 10 1PX -0.00786 -0.20210 -0.01277 0.27372 -0.31189 11 1PY 0.02487 0.14704 0.02583 -0.11881 0.12425 12 1PZ -0.02492 -0.13872 0.00577 0.21648 -0.24565 13 4 C 1S -0.02626 0.00536 0.00665 0.00615 0.01230 14 1PX -0.23845 -0.28814 0.13915 0.34005 0.15584 15 1PY 0.00758 0.01648 -0.02064 -0.03104 -0.02858 16 1PZ -0.16294 -0.26890 0.11307 0.24063 0.09999 17 5 H 1S 0.02023 0.01653 0.00027 0.02532 0.01239 18 6 H 1S 0.01226 0.01547 0.00626 -0.02726 0.01369 19 7 H 1S -0.00450 -0.05055 -0.02742 0.01080 -0.00423 20 8 H 1S -0.02445 -0.01052 -0.00423 -0.01441 -0.01083 21 9 S 1S 0.07782 0.03203 0.48463 -0.08597 -0.05431 22 1PX 0.06090 -0.03746 0.17340 0.01737 -0.00671 23 1PY 0.05940 -0.02004 0.26123 -0.00921 -0.11392 24 1PZ -0.03242 -0.11405 -0.01402 0.16509 0.00223 25 1D 0 0.03804 0.05073 0.11495 -0.03145 0.00553 26 1D+1 0.03048 -0.04712 0.14074 0.03463 -0.00889 27 1D-1 -0.01766 0.04284 -0.10141 -0.00120 0.04250 28 1D+2 0.02627 -0.05126 -0.10786 0.03193 0.01178 29 1D-2 0.06831 0.00868 0.22913 -0.02501 -0.00926 30 10 O 1S 0.01933 0.00267 0.01859 -0.00254 0.00940 31 1PX -0.13634 0.02876 -0.43731 -0.00926 0.03640 32 1PY -0.17667 0.10071 -0.16749 -0.01409 0.04567 33 1PZ -0.08587 0.25651 0.12242 -0.21712 -0.01908 34 11 O 1S 0.01084 -0.05834 0.01012 0.05636 -0.05277 35 1PX 0.15510 -0.19109 0.05535 0.03365 -0.08868 36 1PY -0.00015 0.01690 -0.46201 0.02179 0.02237 37 1PZ -0.18540 -0.26660 -0.01168 0.06765 -0.10990 38 12 C 1S -0.00242 0.02395 -0.00238 -0.01821 -0.00447 39 1PX 0.21805 -0.17304 -0.01615 -0.07377 -0.11903 40 1PY -0.12198 -0.01651 0.01314 0.05164 0.04253 41 1PZ 0.36851 -0.24459 -0.03224 -0.14495 -0.20375 42 13 C 1S 0.00388 -0.00205 -0.02165 0.00818 -0.01999 43 1PX 0.10285 0.15943 0.07295 0.11668 -0.12845 44 1PY -0.00546 -0.01881 -0.00325 -0.03706 0.05119 45 1PZ 0.16587 0.31051 0.03836 0.13613 -0.20098 46 14 C 1S -0.00243 0.00368 0.00006 -0.00857 0.01350 47 1PX 0.21834 -0.17208 -0.02996 -0.16738 0.19964 48 1PY -0.07721 0.08261 0.00708 0.07191 -0.08983 49 1PZ 0.36514 -0.28825 -0.05246 -0.30308 0.37369 50 15 H 1S 0.00938 0.01524 -0.00404 0.00007 -0.00466 51 16 H 1S -0.00977 -0.01206 0.00423 0.00135 -0.00057 52 17 C 1S 0.00933 -0.00200 0.00084 0.00125 0.00750 53 1PX 0.10802 0.25405 0.05105 0.22937 0.23246 54 1PY -0.05148 -0.07468 -0.01870 -0.06050 -0.07089 55 1PZ 0.14781 0.31539 0.08690 0.33311 0.32793 56 18 H 1S 0.00381 0.01908 -0.00954 -0.00785 -0.00554 57 19 H 1S -0.01196 -0.01947 0.00454 0.00945 0.00164 31 32 33 34 35 V V V V V Eigenvalues -- -0.01543 0.01484 0.02791 0.04595 0.08361 1 1 C 1S -0.01378 0.02176 -0.00884 -0.02710 -0.01635 2 1PX 0.15149 0.13834 0.28712 -0.19506 -0.23557 3 1PY -0.02377 0.00131 -0.00483 -0.00510 0.05038 4 1PZ 0.15041 0.10834 0.27271 -0.15335 -0.18859 5 2 C 1S -0.03096 -0.00719 0.04652 -0.00167 -0.05457 6 1PX 0.07671 -0.01394 -0.29177 0.03230 0.14604 7 1PY 0.01281 -0.00471 -0.02362 -0.00765 0.01951 8 1PZ 0.08635 -0.00609 -0.35360 0.04300 0.24317 9 3 C 1S 0.00275 -0.00506 0.02872 0.02605 0.02335 10 1PX 0.01824 0.12269 -0.23824 -0.23478 -0.26644 11 1PY -0.01313 -0.06457 0.09633 0.11166 0.12043 12 1PZ 0.02211 0.10879 -0.17932 -0.21145 -0.20166 13 4 C 1S -0.00766 -0.01231 -0.02187 0.02702 0.01113 14 1PX -0.16930 -0.22600 -0.01294 0.29135 0.23216 15 1PY 0.01366 0.02727 -0.00989 -0.02956 -0.00349 16 1PZ -0.15245 -0.17058 0.01470 0.21241 0.23975 17 5 H 1S -0.00367 -0.01143 0.01501 0.01500 -0.01341 18 6 H 1S -0.00114 -0.00008 0.02178 -0.00053 0.01111 19 7 H 1S 0.00191 0.00310 0.01577 0.01188 0.03923 20 8 H 1S -0.00809 -0.00450 -0.00381 -0.00894 -0.01129 21 9 S 1S 0.02371 -0.15750 -0.04603 -0.07876 -0.00711 22 1PX 0.21332 0.32035 -0.00294 0.24085 0.27466 23 1PY -0.10352 0.55339 0.01099 0.25777 -0.10367 24 1PZ 0.71710 -0.08010 -0.09319 0.08000 -0.00252 25 1D 0 -0.01452 -0.13144 0.00038 -0.06931 -0.02035 26 1D+1 0.04694 -0.09039 -0.01692 -0.06015 -0.04713 27 1D-1 0.06235 0.03095 0.02673 0.04926 -0.00025 28 1D+2 0.02225 0.03056 0.00815 0.01056 0.09611 29 1D-2 0.01442 -0.03753 -0.01727 -0.02625 0.02936 30 10 O 1S -0.00244 0.09500 0.01211 0.05873 0.07406 31 1PX -0.12433 0.19702 0.04211 0.09105 0.11743 32 1PY 0.06149 -0.32468 -0.02117 -0.14799 0.02460 33 1PZ -0.36784 -0.06635 0.02522 -0.10116 -0.07140 34 11 O 1S -0.00062 0.10534 -0.01517 0.01799 -0.07444 35 1PX -0.09096 -0.31090 -0.04206 -0.24752 -0.05687 36 1PY 0.04912 0.03665 0.03936 0.03519 -0.10051 37 1PZ -0.36476 0.15742 -0.00230 -0.03392 -0.08306 38 12 C 1S 0.01422 0.01630 -0.00262 -0.00124 -0.01081 39 1PX 0.00590 0.00809 0.22403 -0.13065 0.20433 40 1PY -0.02831 -0.04242 -0.08664 0.06780 -0.04196 41 1PZ 0.03322 0.03836 0.37286 -0.21632 0.35709 42 13 C 1S -0.02463 -0.00604 -0.02787 -0.01615 0.01002 43 1PX 0.04764 -0.10234 0.16953 0.24978 -0.25994 44 1PY 0.00027 0.02381 -0.03268 -0.04725 0.08029 45 1PZ 0.00006 -0.17874 0.20095 0.36145 -0.25466 46 14 C 1S -0.00602 -0.00767 0.00700 0.00743 0.02076 47 1PX -0.01891 -0.01347 -0.21617 0.10076 -0.15325 48 1PY 0.01136 0.00886 0.08582 -0.04354 0.05658 49 1PZ -0.05041 -0.04237 -0.35108 0.18549 -0.20280 50 15 H 1S 0.00491 0.00886 -0.00611 -0.00683 -0.01180 51 16 H 1S -0.00184 -0.00536 0.00354 0.00409 0.00887 52 17 C 1S 0.00245 -0.00130 0.01841 0.00057 -0.00751 53 1PX -0.02498 0.12544 -0.15910 -0.20315 0.13572 54 1PY 0.00222 -0.03418 0.01833 0.05445 -0.02619 55 1PZ -0.02966 0.17287 -0.19801 -0.27982 0.18510 56 18 H 1S -0.00644 -0.00223 -0.00854 0.00105 0.01603 57 19 H 1S 0.00207 0.00422 -0.00111 -0.00618 -0.01183 36 37 38 39 40 V V V V V Eigenvalues -- 0.10121 0.13482 0.13621 0.15014 0.16423 1 1 C 1S 0.00411 -0.00702 0.01498 0.12925 -0.14754 2 1PX 0.07110 0.03032 0.03342 0.10071 -0.09801 3 1PY -0.02897 0.16129 -0.07457 -0.15104 0.52561 4 1PZ 0.05589 -0.02523 -0.11973 -0.17746 0.10629 5 2 C 1S 0.02201 0.10412 0.13671 0.14870 0.04621 6 1PX -0.04165 0.20056 0.31246 0.28434 0.15418 7 1PY -0.00823 0.12166 -0.02748 0.03278 0.23768 8 1PZ -0.07360 -0.17013 -0.17800 -0.18549 -0.15051 9 3 C 1S -0.01969 0.21222 0.05579 -0.22741 -0.09148 10 1PX 0.15290 0.24766 0.05794 -0.16106 -0.18658 11 1PY -0.06574 0.35716 0.07233 -0.26532 -0.11358 12 1PZ 0.11851 -0.04088 -0.14951 0.00734 0.20500 13 4 C 1S -0.01526 0.00080 -0.02218 -0.09106 0.17158 14 1PX -0.08879 -0.02936 0.11253 0.10410 -0.18961 15 1PY -0.00604 0.10054 -0.08151 -0.22189 0.36958 16 1PZ -0.08572 -0.01664 -0.08540 -0.09832 0.29513 17 5 H 1S 0.00825 0.08096 0.13862 0.12225 0.00714 18 6 H 1S -0.00603 0.14772 0.03207 -0.08465 0.01754 19 7 H 1S -0.03567 0.06961 -0.12667 0.00619 0.16699 20 8 H 1S 0.02394 -0.08625 0.15194 0.03542 -0.16644 21 9 S 1S 0.00888 -0.00331 -0.00408 0.00017 0.00171 22 1PX 0.53808 0.00827 -0.02194 -0.00350 -0.00114 23 1PY -0.38115 -0.00071 0.01813 -0.00311 -0.00742 24 1PZ -0.24559 -0.00544 0.00409 -0.01165 -0.00172 25 1D 0 0.01085 0.00024 -0.00238 0.00195 0.00159 26 1D+1 -0.05698 0.00004 0.00179 0.00304 0.00282 27 1D-1 -0.08509 0.00216 0.00807 -0.00481 -0.00244 28 1D+2 0.26817 0.00075 -0.01232 0.00328 0.00403 29 1D-2 0.11388 0.00375 -0.00907 -0.00147 0.00360 30 10 O 1S 0.16627 0.00343 -0.00573 0.00024 -0.00007 31 1PX 0.29623 0.00748 -0.00829 0.00248 0.00035 32 1PY 0.12293 -0.00011 -0.00699 0.00145 0.00380 33 1PZ -0.05541 -0.00066 0.00412 0.00629 0.00118 34 11 O 1S -0.15627 -0.00077 0.00328 -0.00048 0.00022 35 1PX 0.07211 -0.00813 -0.01276 0.00922 0.01046 36 1PY -0.34022 -0.00489 0.01762 -0.00057 -0.00236 37 1PZ -0.02612 -0.00319 -0.00297 0.00841 0.00244 38 12 C 1S -0.01340 -0.04296 -0.23593 0.40627 0.07142 39 1PX -0.04631 0.17960 0.26584 -0.24009 -0.10810 40 1PY -0.00710 0.54252 -0.27766 -0.02337 -0.20382 41 1PZ -0.11985 0.01064 -0.16526 0.16940 -0.01001 42 13 C 1S -0.00712 -0.22992 0.05624 -0.40167 -0.05512 43 1PX 0.12082 0.12361 0.38641 0.13662 0.18887 44 1PY -0.04544 0.31442 -0.28488 0.25013 -0.02825 45 1PZ 0.08616 -0.04211 -0.38420 -0.08070 -0.11354 46 14 C 1S -0.00979 -0.03847 -0.03238 -0.08013 -0.00700 47 1PX 0.04681 0.07970 0.08754 0.02656 -0.01487 48 1PY -0.01751 0.09503 -0.03674 0.00089 -0.05138 49 1PZ 0.04895 -0.01906 -0.08824 -0.02968 0.00775 50 15 H 1S 0.00579 -0.16857 0.00119 0.06354 0.08310 51 16 H 1S -0.00922 0.14289 -0.11207 0.06372 -0.05079 52 17 C 1S 0.00370 -0.04671 -0.02445 0.07044 -0.00302 53 1PX -0.04836 0.06674 0.09102 -0.01093 0.03255 54 1PY 0.00584 0.11702 -0.02983 -0.03287 0.00424 55 1PZ -0.06869 -0.02172 -0.04939 0.01635 -0.03604 56 18 H 1S -0.01183 -0.05719 -0.15360 -0.05496 -0.07125 57 19 H 1S 0.01106 -0.04797 0.17168 -0.06225 0.04344 41 42 43 44 45 V V V V V Eigenvalues -- 0.17671 0.18913 0.19553 0.20487 0.21043 1 1 C 1S 0.26601 0.41772 0.06731 -0.27453 0.00043 2 1PX 0.19239 0.02046 -0.17775 0.01784 0.02418 3 1PY 0.29627 0.03645 -0.07710 -0.12685 0.01399 4 1PZ -0.19821 -0.04660 0.19834 0.00677 -0.02687 5 2 C 1S -0.34226 -0.15079 0.19510 0.16405 -0.21522 6 1PX -0.05813 0.06264 -0.07523 -0.08418 0.09596 7 1PY 0.37258 0.20241 0.03280 -0.19547 -0.23830 8 1PZ -0.04124 -0.09726 0.07583 0.09179 -0.10483 9 3 C 1S -0.24920 0.31757 0.07923 -0.12400 -0.01214 10 1PX 0.15185 -0.15358 -0.03407 0.05173 -0.13794 11 1PY -0.05420 -0.08168 -0.12333 0.01470 0.17451 12 1PZ -0.26053 0.17176 -0.06732 -0.06174 0.25083 13 4 C 1S 0.12584 -0.32125 0.12356 0.15683 -0.17273 14 1PX 0.23495 -0.13009 -0.03355 0.01416 -0.06492 15 1PY 0.04664 -0.21128 -0.06860 0.00826 -0.00038 16 1PZ -0.29346 0.17900 0.05359 -0.04419 0.09367 17 5 H 1S 0.08604 -0.28755 -0.30204 0.20116 0.02398 18 6 H 1S 0.15172 -0.01540 -0.20066 -0.11065 0.08263 19 7 H 1S -0.02637 -0.20134 -0.18256 0.06319 0.28586 20 8 H 1S -0.05322 0.01927 -0.23697 -0.02891 0.41262 21 9 S 1S 0.00432 0.00210 0.00413 -0.00054 -0.00217 22 1PX 0.01159 0.00154 0.00156 -0.00021 -0.00192 23 1PY -0.00393 -0.00008 -0.00347 -0.00129 0.00104 24 1PZ 0.00656 0.00806 -0.00116 -0.00640 0.00248 25 1D 0 -0.00701 -0.00106 0.00034 0.00410 0.00243 26 1D+1 -0.00584 -0.00675 -0.00527 0.00173 0.00277 27 1D-1 -0.00461 0.00772 0.00433 -0.00416 -0.00386 28 1D+2 -0.00024 -0.00369 -0.00024 0.00117 0.00138 29 1D-2 0.00243 0.00124 -0.00235 -0.00175 -0.00063 30 10 O 1S 0.00145 -0.00046 0.00016 0.00063 -0.00074 31 1PX -0.00061 -0.00257 -0.00049 0.00235 -0.00123 32 1PY 0.00095 -0.00044 0.00049 0.00043 -0.00030 33 1PZ -0.00400 -0.00181 0.00167 0.00091 -0.00165 34 11 O 1S -0.00220 -0.00026 0.00070 -0.00037 0.00000 35 1PX 0.00462 -0.00375 0.00535 0.00204 0.00007 36 1PY -0.00554 0.00306 0.00258 -0.00063 0.00207 37 1PZ 0.00609 -0.00893 0.00586 0.00497 -0.00623 38 12 C 1S 0.08835 -0.15663 0.34305 -0.09346 0.12995 39 1PX 0.05432 -0.13706 0.30497 -0.15681 0.17356 40 1PY -0.08163 -0.01452 -0.04048 -0.04265 0.02908 41 1PZ -0.02934 0.06227 -0.17376 0.09915 -0.11910 42 13 C 1S 0.21624 0.18062 0.11286 0.30960 0.04979 43 1PX -0.04307 0.13783 0.03858 0.19614 0.02195 44 1PY 0.06233 0.15058 0.14444 0.36977 0.08104 45 1PZ 0.07430 -0.04388 -0.01008 -0.08321 0.00050 46 14 C 1S -0.07435 0.12809 -0.20052 0.05649 -0.08098 47 1PX 0.06863 -0.16096 0.39422 -0.18616 0.15206 48 1PY -0.06685 0.01199 -0.04268 -0.09368 -0.26116 49 1PZ -0.06491 0.10179 -0.24955 0.08104 -0.14447 50 15 H 1S 0.06977 0.00596 -0.07697 0.16530 0.14028 51 16 H 1S -0.06272 0.01053 -0.09493 -0.04451 -0.25880 52 17 C 1S -0.11918 -0.13820 -0.05571 -0.17079 -0.06382 53 1PX 0.01063 0.11928 0.07236 0.21122 -0.15406 54 1PY 0.15757 0.21671 0.17222 0.44985 0.17513 55 1PZ 0.00855 -0.05857 -0.01826 -0.06973 0.14503 56 18 H 1S 0.09054 -0.05038 -0.03377 -0.13229 0.23342 57 19 H 1S -0.05469 -0.00970 -0.06264 -0.13054 -0.22224 46 47 48 49 50 V V V V V Eigenvalues -- 0.21219 0.21391 0.21801 0.22181 0.22300 1 1 C 1S 0.12963 -0.22033 0.01157 0.03619 -0.08452 2 1PX -0.09626 0.21556 -0.19366 0.11041 0.06157 3 1PY -0.00283 0.11230 0.11197 -0.08618 0.06048 4 1PZ 0.11172 -0.22737 0.21463 -0.12211 -0.05795 5 2 C 1S -0.15927 -0.16179 -0.08516 0.12879 -0.14733 6 1PX 0.02398 -0.04524 0.15351 -0.07448 -0.02316 7 1PY -0.12728 -0.06569 -0.21397 0.18099 -0.11740 8 1PZ -0.04707 0.01900 -0.14099 0.07560 -0.00461 9 3 C 1S -0.28786 0.17716 0.00576 -0.08026 0.12926 10 1PX -0.05067 -0.09225 0.09923 -0.08881 -0.02216 11 1PY 0.16308 -0.20608 -0.14351 0.22399 -0.07564 12 1PZ 0.11366 0.03191 -0.20058 0.18842 -0.00333 13 4 C 1S 0.02343 -0.02959 0.20542 -0.04256 -0.00558 14 1PX 0.06829 -0.13987 0.04075 -0.06460 -0.06642 15 1PY -0.02419 0.01046 0.12528 -0.23421 0.01799 16 1PZ -0.09576 0.18820 -0.03699 0.04433 0.09153 17 5 H 1S -0.21870 0.41803 -0.24146 0.10948 0.12278 18 6 H 1S 0.01243 -0.07772 -0.02622 -0.18949 -0.02933 19 7 H 1S 0.38329 -0.23581 -0.22477 0.29365 -0.13938 20 8 H 1S 0.23956 0.14476 0.31242 -0.26976 0.16196 21 9 S 1S 0.00048 -0.00035 -0.00066 0.00052 -0.00063 22 1PX 0.00016 0.00097 -0.00054 -0.00029 0.00164 23 1PY -0.00155 0.00186 0.00053 -0.00203 -0.00008 24 1PZ -0.00096 0.00613 0.00135 -0.00283 0.00450 25 1D 0 -0.00099 0.00075 -0.00438 0.00248 -0.00047 26 1D+1 0.00295 -0.00277 0.00208 -0.00111 -0.00277 27 1D-1 -0.00768 0.00035 0.00143 -0.00031 0.00105 28 1D+2 0.00245 -0.00054 -0.00105 0.00005 -0.00110 29 1D-2 0.00198 -0.00368 -0.00160 0.00200 -0.00116 30 10 O 1S -0.00001 -0.00089 -0.00034 0.00048 -0.00026 31 1PX -0.00002 -0.00282 -0.00071 0.00151 -0.00140 32 1PY 0.00078 -0.00102 -0.00139 0.00141 -0.00052 33 1PZ 0.00076 -0.00421 -0.00017 0.00133 -0.00312 34 11 O 1S -0.00132 0.00197 0.00088 -0.00171 0.00098 35 1PX 0.00393 0.00036 -0.00144 0.00067 -0.00056 36 1PY -0.00229 0.00251 0.00005 -0.00009 0.00138 37 1PZ 0.00304 -0.00512 0.00254 0.00070 -0.00314 38 12 C 1S 0.06456 0.10438 -0.03279 -0.03914 0.14549 39 1PX -0.01808 0.04547 -0.01981 0.12230 0.10174 40 1PY -0.14327 -0.10848 -0.04345 -0.12652 0.11245 41 1PZ -0.03103 -0.06082 0.01980 -0.11226 -0.03533 42 13 C 1S 0.11650 0.11520 -0.01969 0.10125 0.02827 43 1PX -0.02511 -0.04953 0.09351 0.08959 -0.11014 44 1PY 0.08413 0.01823 0.01594 -0.05944 0.18458 45 1PZ 0.04312 0.04103 -0.06874 -0.07385 0.11427 46 14 C 1S 0.02794 0.04428 -0.22842 -0.29647 -0.28815 47 1PX 0.12557 0.20626 -0.15232 -0.05816 -0.04349 48 1PY 0.31689 0.32593 0.19309 0.18233 -0.14695 49 1PZ 0.00628 -0.04083 0.13176 0.08326 -0.00948 50 15 H 1S -0.30349 -0.38888 0.10195 0.09324 0.31620 51 16 H 1S 0.19344 0.16989 0.40523 0.38049 0.09803 52 17 C 1S 0.00287 0.03234 -0.07900 -0.21529 -0.28628 53 1PX 0.26741 0.00427 -0.17461 -0.15013 0.21303 54 1PY -0.00410 0.11773 0.09507 0.00296 -0.25673 55 1PZ -0.19902 0.02025 0.14550 0.10660 -0.20859 56 18 H 1S -0.30010 0.00495 0.24329 0.30249 -0.06708 57 19 H 1S 0.16708 -0.13015 -0.14099 0.06908 0.53418 51 52 53 54 55 V V V V V Eigenvalues -- 0.22779 0.23469 0.28108 0.29089 0.29569 1 1 C 1S -0.05959 0.03778 -0.00043 0.00160 0.00362 2 1PX -0.02798 0.05284 -0.00187 -0.00533 0.00042 3 1PY -0.18719 0.05442 -0.00141 0.00019 0.00310 4 1PZ 0.01631 -0.05863 -0.00228 -0.00950 0.00274 5 2 C 1S 0.14394 -0.09915 0.00078 -0.00884 -0.01293 6 1PX -0.07580 -0.02358 -0.00024 0.01041 0.01677 7 1PY -0.02089 0.05814 -0.00221 -0.00036 0.00880 8 1PZ 0.09531 0.00895 0.00252 0.02176 0.01942 9 3 C 1S 0.02303 0.06010 0.00676 -0.00428 0.00506 10 1PX -0.11676 -0.00177 -0.01448 0.00627 -0.00606 11 1PY -0.12490 0.07021 -0.00106 -0.00381 0.00155 12 1PZ 0.08801 0.02995 -0.01296 0.00541 -0.01294 13 4 C 1S -0.41606 0.01820 -0.00111 -0.00033 0.00367 14 1PX 0.14750 -0.05471 0.00279 -0.00108 0.00116 15 1PY 0.36377 -0.09531 0.00027 0.00140 -0.00261 16 1PZ -0.08760 0.05325 0.00140 -0.00224 0.00044 17 5 H 1S -0.00150 0.03745 0.00059 0.00152 -0.00335 18 6 H 1S 0.64351 -0.11075 0.00169 0.00130 -0.00311 19 7 H 1S -0.04950 0.00964 0.00020 0.00080 -0.00062 20 8 H 1S -0.12960 0.03129 -0.00012 0.00005 -0.00023 21 9 S 1S -0.00030 0.00079 -0.11725 -0.00158 -0.07737 22 1PX -0.00272 0.00145 0.00877 -0.00818 0.03558 23 1PY 0.00047 0.00196 0.00789 0.00965 0.06068 24 1PZ -0.00316 0.00375 0.00580 -0.03865 0.00928 25 1D 0 0.00741 -0.00303 -0.01310 -0.09496 0.90045 26 1D+1 -0.00156 -0.00233 0.17560 0.53662 0.30253 27 1D-1 -0.00068 0.00198 -0.20900 0.76538 -0.11529 28 1D+2 0.00192 -0.00132 -0.35139 0.26306 0.11752 29 1D-2 -0.00472 -0.00054 0.81918 0.18782 -0.11268 30 10 O 1S -0.00037 -0.00034 0.06663 0.00213 0.04920 31 1PX -0.00033 -0.00162 0.20365 0.02873 0.11655 32 1PY 0.00033 -0.00084 0.10353 -0.00569 -0.02743 33 1PZ 0.00127 -0.00147 -0.05692 0.07600 -0.06375 34 11 O 1S -0.00077 0.00001 0.06391 0.00259 0.05142 35 1PX 0.00172 -0.00213 -0.01216 0.01723 -0.08490 36 1PY 0.00334 -0.00043 0.22519 -0.00033 0.10337 37 1PZ -0.00362 -0.00227 0.03950 0.05651 0.06519 38 12 C 1S 0.08987 -0.00707 0.00094 0.00178 -0.00034 39 1PX 0.04321 0.14653 0.00310 0.00046 0.00037 40 1PY -0.10589 0.03303 -0.00209 -0.00103 0.00012 41 1PZ -0.06107 -0.08550 0.00180 -0.00090 -0.00056 42 13 C 1S 0.06965 -0.01988 0.00116 0.00195 0.00162 43 1PX 0.02555 -0.12569 0.00070 0.00293 -0.00445 44 1PY 0.02499 -0.17711 -0.00082 0.00185 -0.00079 45 1PZ -0.02079 0.05905 0.00100 0.00462 -0.00232 46 14 C 1S -0.17762 -0.31467 -0.00115 -0.00099 -0.00050 47 1PX 0.00859 -0.10777 0.00021 0.00106 -0.00028 48 1PY 0.07653 -0.06194 0.00035 0.00031 -0.00001 49 1PZ 0.01675 0.04965 -0.00159 -0.00086 0.00036 50 15 H 1S 0.07010 0.33859 0.00023 -0.00008 0.00045 51 16 H 1S 0.18051 0.19970 0.00042 0.00013 0.00054 52 17 C 1S 0.00895 0.47504 0.00068 -0.00109 0.00029 53 1PX 0.03346 0.12190 0.00004 -0.00017 0.00080 54 1PY 0.07900 0.11540 0.00103 0.00206 -0.00037 55 1PZ -0.00793 -0.06284 -0.00064 -0.00234 0.00021 56 18 H 1S -0.04816 -0.46238 -0.00078 -0.00038 -0.00039 57 19 H 1S -0.04451 -0.33471 -0.00092 -0.00019 0.00003 56 57 V V Eigenvalues -- 0.30236 0.33289 1 1 C 1S 0.00178 0.00045 2 1PX 0.00036 0.00023 3 1PY 0.00056 -0.00022 4 1PZ 0.00135 -0.00118 5 2 C 1S -0.00181 0.00052 6 1PX -0.00164 0.00017 7 1PY 0.00736 0.00013 8 1PZ 0.00746 -0.00028 9 3 C 1S 0.01235 0.01075 10 1PX -0.01883 -0.01575 11 1PY 0.00627 0.00789 12 1PZ -0.01521 -0.01947 13 4 C 1S -0.00092 0.00129 14 1PX 0.00108 0.00268 15 1PY -0.00158 -0.00034 16 1PZ 0.00259 0.00112 17 5 H 1S -0.00176 -0.00010 18 6 H 1S -0.00013 0.00004 19 7 H 1S -0.00318 0.00118 20 8 H 1S -0.00364 -0.00066 21 9 S 1S -0.01806 0.01078 22 1PX 0.01332 -0.17212 23 1PY 0.00640 0.10351 24 1PZ -0.00294 0.06579 25 1D 0 -0.35455 -0.02564 26 1D+1 0.69670 -0.19119 27 1D-1 -0.51601 -0.22609 28 1D+2 0.11948 0.80140 29 1D-2 -0.25462 0.33416 30 10 O 1S 0.01390 -0.10048 31 1PX 0.07331 -0.19423 32 1PY -0.02333 0.10322 33 1PZ 0.12465 0.07442 34 11 O 1S 0.00841 0.08247 35 1PX -0.05242 -0.15925 36 1PY 0.04571 0.11161 37 1PZ -0.12431 0.05923 38 12 C 1S 0.00000 0.00080 39 1PX 0.00213 -0.00221 40 1PY 0.00019 0.00027 41 1PZ 0.00034 -0.00233 42 13 C 1S 0.00107 0.00056 43 1PX 0.00268 0.00195 44 1PY 0.00142 -0.00010 45 1PZ 0.00336 0.00096 46 14 C 1S -0.00079 -0.00012 47 1PX 0.00017 -0.00024 48 1PY -0.00039 -0.00018 49 1PZ -0.00004 0.00088 50 15 H 1S 0.00048 0.00037 51 16 H 1S 0.00037 0.00047 52 17 C 1S -0.00114 -0.00020 53 1PX -0.00029 -0.00017 54 1PY 0.00124 0.00044 55 1PZ -0.00167 -0.00029 56 18 H 1S -0.00003 0.00001 57 19 H 1S 0.00026 -0.00008 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11080 2 1PX -0.03921 0.98348 3 1PY -0.01036 0.00620 0.95906 4 1PZ 0.06080 -0.07930 0.00303 0.97496 5 2 C 1S 0.30515 0.12664 0.43875 -0.21847 1.11897 6 1PX -0.12191 0.39325 -0.16930 0.38448 -0.03564 7 1PY -0.44505 -0.17176 -0.46521 0.25669 0.06004 8 1PZ 0.18701 0.46875 0.25575 0.37238 -0.00227 9 3 C 1S 0.00296 -0.01299 -0.00081 -0.00364 -0.02371 10 1PX -0.00160 0.03758 -0.00770 0.03961 0.02122 11 1PY -0.00560 -0.00826 0.00730 -0.02937 -0.01963 12 1PZ -0.00878 0.01288 0.01896 0.03986 0.00687 13 4 C 1S 0.27499 0.17577 -0.40521 -0.19219 0.00060 14 1PX -0.12770 0.23590 0.17039 0.27368 -0.00111 15 1PY 0.41182 0.19974 -0.44629 -0.26683 -0.01196 16 1PZ 0.21915 0.29674 -0.30525 0.10622 0.00218 17 5 H 1S 0.57027 -0.54663 -0.04229 0.58036 -0.02155 18 6 H 1S -0.01586 -0.01484 0.00856 0.00107 0.03914 19 7 H 1S 0.04663 0.03017 -0.05701 -0.02564 0.00944 20 8 H 1S -0.01365 0.00544 -0.00593 0.01777 0.56544 21 9 S 1S -0.00189 0.05841 0.00010 0.05182 0.00629 22 1PX 0.00326 -0.00440 0.00108 -0.01267 0.04096 23 1PY -0.01163 0.04024 -0.00181 0.05350 0.01306 24 1PZ 0.01982 -0.08225 0.01018 -0.09451 0.08184 25 1D 0 0.00423 -0.00162 0.00441 -0.00708 0.00427 26 1D+1 0.00255 -0.00272 0.00265 -0.00689 0.01551 27 1D-1 -0.00028 -0.02602 0.00017 -0.02348 0.00728 28 1D+2 0.00162 -0.01273 0.00173 -0.01373 0.00703 29 1D-2 -0.00226 0.01427 -0.00150 0.01555 0.00315 30 10 O 1S -0.00047 -0.00357 -0.00009 -0.00514 0.00235 31 1PX -0.00383 -0.01123 -0.00209 -0.01035 -0.01180 32 1PY 0.00751 -0.00522 0.00202 -0.01150 -0.00610 33 1PZ -0.01428 0.06466 -0.00668 0.06913 -0.04137 34 11 O 1S -0.00257 0.00460 0.00002 0.00858 0.00528 35 1PX -0.00270 0.05681 -0.00065 0.05628 -0.01195 36 1PY 0.00183 -0.04470 0.00298 -0.04144 -0.00175 37 1PZ -0.01999 0.08624 -0.00813 0.09357 -0.02611 38 12 C 1S -0.02319 -0.01523 0.00632 0.00667 -0.01248 39 1PX 0.01515 -0.00771 -0.01241 -0.02020 0.00618 40 1PY 0.00441 0.02876 -0.02190 0.01940 -0.01568 41 1PZ -0.00991 -0.03203 -0.00527 -0.02237 -0.00636 42 13 C 1S -0.00155 -0.00240 -0.00853 0.01965 0.26835 43 1PX 0.00443 0.00129 0.01694 -0.02896 -0.38222 44 1PY 0.00071 -0.01793 0.00300 -0.00243 -0.04055 45 1PZ 0.00047 0.01061 -0.00371 0.01391 0.26437 46 14 C 1S 0.00398 0.00165 0.00081 -0.00103 0.01913 47 1PX -0.00731 -0.01231 0.00021 -0.00814 -0.02929 48 1PY 0.00155 0.00442 0.00071 0.00359 0.00769 49 1PZ 0.00284 -0.01468 -0.00279 -0.01932 0.00436 50 15 H 1S -0.00211 -0.00299 0.00252 -0.00003 0.00466 51 16 H 1S -0.00134 0.00138 -0.00211 0.00187 -0.00785 52 17 C 1S 0.02148 0.00062 0.02710 -0.02163 -0.01962 53 1PX -0.02669 -0.08315 -0.03282 -0.05333 0.03009 54 1PY -0.01674 0.02463 -0.02307 0.03987 0.00327 55 1PZ -0.00976 -0.12355 -0.01293 -0.10194 -0.01377 56 18 H 1S -0.00658 0.00169 -0.00870 0.01092 0.05559 57 19 H 1S 0.00415 0.00093 0.00377 -0.00495 -0.01968 6 7 8 9 10 6 1PX 1.05073 7 1PY -0.02978 1.06548 8 1PZ 0.03925 0.03323 1.07220 9 3 C 1S 0.00864 0.01435 0.02303 1.12373 10 1PX -0.15811 -0.02299 -0.16512 0.03225 0.88462 11 1PY 0.04704 0.00366 0.07638 -0.05474 0.00792 12 1PZ -0.10697 -0.00193 -0.13707 -0.03178 -0.08043 13 4 C 1S -0.00314 0.01384 0.00326 0.30513 -0.28037 14 1PX -0.04042 -0.01186 -0.04988 0.27574 0.26475 15 1PY 0.00886 0.03056 -0.01474 0.04072 -0.08393 16 1PZ -0.03544 0.01423 -0.02905 -0.42453 0.66950 17 5 H 1S 0.00318 0.02145 -0.00657 0.03971 -0.02070 18 6 H 1S -0.00322 -0.05030 0.03437 -0.01668 0.00568 19 7 H 1S -0.00186 -0.00270 -0.00566 0.57088 0.16630 20 8 H 1S -0.30266 0.67960 0.28913 0.00986 -0.00960 21 9 S 1S -0.04380 -0.01211 -0.05476 0.01405 -0.06418 22 1PX -0.06595 -0.01437 -0.12071 0.00206 -0.00807 23 1PY -0.04132 0.01408 -0.05618 -0.02313 -0.01548 24 1PZ -0.18559 -0.02993 -0.23015 -0.02671 0.06385 25 1D 0 -0.01466 -0.00657 -0.00763 0.00228 -0.00623 26 1D+1 -0.03578 -0.00830 -0.04939 -0.00262 -0.00642 27 1D-1 -0.00161 0.00670 -0.00409 -0.00020 0.03260 28 1D+2 -0.00353 -0.00423 -0.01784 -0.00192 -0.00165 29 1D-2 -0.01245 -0.00006 -0.01931 -0.00059 -0.01730 30 10 O 1S 0.00368 -0.00079 -0.00512 0.00115 0.00253 31 1PX 0.04706 0.00557 0.04315 0.00109 0.01400 32 1PY 0.00618 -0.00801 0.01352 0.00792 0.00967 33 1PZ 0.07862 0.00996 0.10539 0.00980 -0.03286 34 11 O 1S -0.02535 0.00146 -0.02767 -0.00544 -0.04383 35 1PX -0.01196 -0.00883 -0.00548 0.04680 -0.16168 36 1PY 0.01353 0.00606 0.02496 -0.03002 0.10573 37 1PZ 0.03130 0.00735 0.03935 0.03516 -0.15166 38 12 C 1S -0.02007 0.00611 0.02271 0.26543 0.24208 39 1PX 0.01126 0.00779 -0.00826 -0.26723 -0.07173 40 1PY -0.03356 0.01241 0.02401 -0.37361 -0.34983 41 1PZ -0.01036 -0.00407 0.00817 0.07167 0.14873 42 13 C 1S 0.37741 0.02409 -0.29231 -0.01089 -0.01433 43 1PX -0.33838 -0.04434 0.44574 -0.00621 0.00454 44 1PY -0.05703 0.08394 0.03532 0.01405 0.02512 45 1PZ 0.43490 0.03038 -0.06564 0.00671 0.00392 46 14 C 1S 0.03052 0.00035 -0.01532 -0.01933 -0.00589 47 1PX -0.01875 0.00086 0.04459 0.01793 0.01840 48 1PY -0.00334 -0.00020 -0.01662 0.02589 -0.00821 49 1PZ 0.05102 0.00706 0.03443 -0.00805 0.02626 50 15 H 1S 0.00324 -0.00116 -0.00677 0.05606 0.03785 51 16 H 1S -0.01059 0.00128 0.01006 -0.02001 -0.00966 52 17 C 1S -0.00495 -0.01350 0.00762 0.01937 0.02113 53 1PX 0.00077 0.00003 -0.04224 -0.01151 0.02363 54 1PY 0.01865 -0.00322 -0.01379 -0.02589 -0.03815 55 1PZ -0.02706 0.00331 -0.02026 0.00031 0.05306 56 18 H 1S 0.05762 0.01125 -0.04623 0.00463 0.00060 57 19 H 1S -0.01927 -0.00052 0.01283 -0.00757 -0.00639 11 12 13 14 15 11 1PY 1.00373 12 1PZ 0.07230 0.92341 13 4 C 1S -0.01992 0.41096 1.10440 14 1PX -0.17233 0.68207 -0.01814 1.10384 15 1PY 0.13934 -0.02717 -0.06489 0.02263 1.06015 16 1PZ -0.08906 -0.10975 0.03190 0.06055 -0.03645 17 5 H 1S -0.00613 0.05581 -0.01870 0.00328 -0.02012 18 6 H 1S -0.01006 -0.00564 0.57339 -0.31084 -0.68830 19 7 H 1S -0.64396 -0.43915 -0.01997 -0.01488 -0.00323 20 8 H 1S 0.00672 -0.00491 0.04656 -0.01739 0.06003 21 9 S 1S 0.02818 -0.05304 -0.00135 0.00407 -0.00035 22 1PX -0.00018 -0.00197 0.00252 0.04944 -0.00495 23 1PY 0.00552 0.00187 -0.00316 0.07636 -0.01745 24 1PZ -0.02334 0.04961 -0.00491 0.11725 -0.01338 25 1D 0 0.00454 -0.00475 0.00230 -0.01317 0.00330 26 1D+1 0.00655 -0.00558 -0.00315 0.02250 -0.00328 27 1D-1 -0.01603 0.02373 0.00159 -0.01172 0.00189 28 1D+2 -0.00161 0.00069 0.00178 0.01412 -0.00238 29 1D-2 0.01040 -0.01192 0.00024 0.01028 -0.00198 30 10 O 1S -0.00205 0.00298 0.00141 0.00083 0.00060 31 1PX -0.00731 0.01275 0.00309 -0.01826 0.00363 32 1PY -0.00399 0.00233 0.00088 -0.04333 0.00813 33 1PZ 0.01321 -0.02566 0.00057 -0.06831 0.00811 34 11 O 1S 0.02356 -0.03206 -0.00195 0.06008 -0.01017 35 1PX 0.08444 -0.14839 0.00308 0.04050 -0.00755 36 1PY -0.03480 0.08520 0.00048 -0.01022 0.00137 37 1PZ 0.07024 -0.10433 -0.01321 0.02758 -0.00732 38 12 C 1S 0.40338 -0.08317 -0.00389 -0.01975 -0.01108 39 1PX -0.38467 0.14156 0.00490 0.01694 0.00559 40 1PY -0.41011 0.08325 0.00719 0.01944 0.01627 41 1PZ 0.07034 0.14652 -0.00004 0.01458 0.00958 42 13 C 1S -0.02316 -0.00359 -0.02131 -0.00283 -0.01709 43 1PX -0.02302 -0.00022 0.00979 -0.01204 0.01794 44 1PY 0.02297 0.00097 0.01160 -0.00194 0.00527 45 1PZ 0.01780 0.00203 -0.00853 -0.04742 -0.00255 46 14 C 1S -0.00312 0.01304 0.02019 0.00508 0.00498 47 1PX 0.01936 0.00103 -0.03454 -0.08305 0.00518 48 1PY 0.01565 -0.00948 0.00209 0.03549 -0.00321 49 1PZ -0.03231 0.02027 -0.01198 -0.13299 0.01695 50 15 H 1S 0.06129 -0.02100 -0.00698 -0.00253 -0.00397 51 16 H 1S -0.02133 0.00438 0.00463 0.00253 0.00291 52 17 C 1S 0.02669 -0.00054 0.00310 0.00058 0.00032 53 1PX -0.02330 0.02211 -0.00365 0.01267 -0.00193 54 1PY -0.02999 -0.00394 -0.00594 -0.00339 -0.00302 55 1PZ -0.00893 0.03101 -0.00096 0.02128 -0.00174 56 18 H 1S 0.00731 -0.00218 -0.00198 -0.00373 -0.00200 57 19 H 1S -0.01206 0.00083 -0.00101 0.00359 -0.00039 16 17 18 19 20 16 1PZ 1.04918 17 5 H 1S -0.01468 0.85304 18 6 H 1S 0.24071 -0.01193 0.83244 19 7 H 1S 0.01892 -0.01442 -0.01285 0.85287 20 8 H 1S 0.03004 -0.01454 -0.01047 0.00993 0.83266 21 9 S 1S 0.00458 0.00594 0.00610 0.00614 0.00123 22 1PX 0.03587 0.00484 0.00148 0.00594 0.00075 23 1PY 0.05798 0.00386 -0.00167 -0.02092 0.00958 24 1PZ 0.11379 0.01014 0.00347 -0.00678 0.01273 25 1D 0 -0.01274 -0.00102 -0.00020 -0.00141 -0.00027 26 1D+1 0.02336 0.00061 0.00164 -0.00392 -0.00157 27 1D-1 -0.01343 -0.00045 -0.00247 0.00470 0.00667 28 1D+2 0.00817 0.00019 -0.00045 -0.00022 -0.00314 29 1D-2 0.00805 0.00144 0.00078 -0.00566 -0.00139 30 10 O 1S -0.00190 0.00021 -0.00058 0.00156 -0.00019 31 1PX -0.02250 -0.00232 -0.00259 0.00189 -0.00141 32 1PY -0.03063 -0.00308 0.00030 0.00723 -0.00335 33 1PZ -0.06198 -0.00046 -0.00005 0.00238 -0.00303 34 11 O 1S 0.04548 0.00298 0.00358 -0.00197 0.00315 35 1PX 0.02869 0.00236 0.00824 0.00911 -0.00774 36 1PY -0.00637 -0.00091 -0.00542 -0.00816 0.00970 37 1PZ 0.02506 0.00525 0.01221 -0.00057 -0.00010 38 12 C 1S 0.01284 0.00472 0.04769 -0.02094 0.04012 39 1PX -0.01833 -0.00319 -0.04475 0.02106 -0.01874 40 1PY -0.02147 -0.00354 -0.05532 0.02463 0.05101 41 1PZ 0.00790 0.00387 0.00640 -0.01604 0.02261 42 13 C 1S -0.00257 0.04814 0.00513 0.03920 -0.01319 43 1PX 0.01035 -0.06112 -0.00394 0.02255 0.01635 44 1PY -0.00976 -0.00735 -0.00303 -0.04958 0.01186 45 1PZ -0.04284 0.03477 0.00499 -0.02171 -0.00634 46 14 C 1S -0.03521 0.00473 -0.00538 -0.00939 -0.00644 47 1PX -0.00166 -0.00847 0.01137 0.01418 0.00973 48 1PY 0.02241 0.00158 0.00059 -0.00843 -0.00416 49 1PZ -0.08876 -0.00295 0.00156 0.01088 -0.00066 50 15 H 1S 0.01447 0.00067 0.01094 0.00257 -0.00326 51 16 H 1S -0.00593 -0.00060 -0.00402 0.01811 0.00961 52 17 C 1S -0.00048 -0.00677 0.00504 -0.00755 -0.00982 53 1PX 0.00989 0.01190 -0.00575 0.00350 0.00271 54 1PY -0.00347 0.00714 -0.00461 0.01053 0.00946 55 1PZ 0.01752 0.00353 -0.00295 0.00092 0.00356 56 18 H 1S -0.00411 0.01108 0.00079 -0.00335 0.00464 57 19 H 1S 0.00450 -0.00383 -0.00063 0.00975 0.01771 21 22 23 24 25 21 9 S 1S 1.88594 22 1PX 0.13356 0.79381 23 1PY 0.22327 0.06313 0.86492 24 1PZ -0.04956 -0.00669 -0.00364 0.79512 25 1D 0 0.07229 0.05874 0.08621 -0.00616 0.06122 26 1D+1 0.07676 0.05394 0.06666 -0.04013 0.01450 27 1D-1 -0.05501 -0.01709 -0.04702 -0.03922 -0.01177 28 1D+2 -0.06756 -0.10103 0.01152 0.02278 -0.03711 29 1D-2 0.13793 0.00964 0.08085 -0.00787 0.08244 30 10 O 1S 0.06540 -0.34747 0.02184 0.10547 -0.04943 31 1PX 0.15925 -0.58025 -0.01149 0.37314 -0.09846 32 1PY -0.11046 0.14366 0.53913 -0.07488 -0.06652 33 1PZ -0.03921 0.37634 -0.02243 0.50930 0.17619 34 11 O 1S 0.05215 0.15599 -0.29686 -0.07720 -0.04911 35 1PX -0.16287 0.26211 0.52133 0.17198 -0.01118 36 1PY 0.09362 0.38736 -0.36501 -0.24979 -0.12326 37 1PZ 0.06229 0.16249 -0.31433 0.53522 -0.16618 38 12 C 1S -0.00103 -0.00438 -0.01378 -0.01514 0.00197 39 1PX -0.00418 -0.00332 0.02394 0.02616 -0.00184 40 1PY -0.00227 0.01692 0.00965 0.00881 -0.00463 41 1PZ -0.00387 -0.00862 0.01057 0.01347 0.00048 42 13 C 1S -0.01099 0.02180 0.00014 0.01391 -0.00454 43 1PX 0.00335 -0.04404 -0.00935 -0.02866 0.00553 44 1PY 0.00299 -0.00523 0.00738 -0.00476 0.00075 45 1PZ -0.01132 -0.03294 -0.01436 -0.01009 0.00153 46 14 C 1S 0.00229 0.00397 0.00250 0.00251 -0.00073 47 1PX 0.00990 0.00405 0.01254 -0.01075 0.00093 48 1PY -0.00518 -0.00458 -0.00830 0.00148 0.00040 49 1PZ 0.02321 0.01922 0.03031 -0.00773 -0.00085 50 15 H 1S -0.00038 -0.00218 -0.00344 -0.00328 0.00083 51 16 H 1S 0.00007 0.00152 0.00119 0.00027 -0.00043 52 17 C 1S 0.00218 0.00235 0.00099 0.00207 0.00004 53 1PX 0.02144 0.00802 0.00699 0.03353 0.00642 54 1PY -0.01073 -0.00449 -0.00417 -0.01005 -0.00197 55 1PZ 0.03342 0.01192 0.01256 0.04516 0.00887 56 18 H 1S -0.00130 0.00199 -0.00051 0.00139 -0.00031 57 19 H 1S 0.00132 0.00163 0.00144 0.00091 0.00007 26 27 28 29 30 26 1D+1 0.09547 27 1D-1 -0.04791 0.04502 28 1D+2 -0.04534 0.00215 0.10778 29 1D-2 0.06518 -0.05836 -0.03563 0.17557 30 10 O 1S -0.06225 0.02047 0.08094 -0.05613 1.87390 31 1PX -0.24421 0.09551 0.20272 -0.20035 -0.24630 32 1PY -0.00753 0.11363 -0.12906 -0.31794 0.04474 33 1PZ -0.17054 0.05821 -0.14802 0.08181 0.07651 34 11 O 1S -0.04155 0.05093 -0.00982 -0.09749 0.04503 35 1PX -0.02833 -0.09962 0.27291 0.02396 0.05407 36 1PY -0.20258 0.14187 0.14027 -0.30803 0.09704 37 1PZ 0.12756 -0.11207 -0.04280 -0.14496 -0.00123 38 12 C 1S -0.00157 0.00311 -0.00405 0.00131 0.00093 39 1PX 0.00380 -0.00493 -0.00010 0.00044 -0.00305 40 1PY -0.00095 -0.00165 0.00850 -0.00132 0.00347 41 1PZ 0.00342 -0.00259 -0.00396 0.00129 -0.00288 42 13 C 1S 0.00127 0.00532 0.00756 -0.00024 0.00636 43 1PX -0.00765 -0.00889 -0.01248 -0.00250 -0.00905 44 1PY -0.00058 -0.00133 -0.00304 0.00139 -0.00169 45 1PZ -0.00411 -0.00087 -0.00391 -0.00504 -0.00440 46 14 C 1S 0.00062 -0.00137 0.00104 0.00001 0.00037 47 1PX -0.00041 -0.00532 0.00263 0.00210 -0.00015 48 1PY -0.00026 0.00317 -0.00169 -0.00097 -0.00018 49 1PZ 0.00083 -0.01257 0.00746 0.00330 0.00077 50 15 H 1S -0.00037 0.00106 -0.00080 -0.00005 -0.00011 51 16 H 1S -0.00008 -0.00040 0.00073 0.00002 0.00031 52 17 C 1S -0.00021 -0.00080 -0.00052 0.00004 0.00012 53 1PX 0.00949 -0.00384 -0.00323 0.00286 -0.00432 54 1PY -0.00222 0.00235 0.00212 -0.00124 0.00141 55 1PZ 0.01222 -0.00699 -0.00595 0.00435 -0.00633 56 18 H 1S 0.00033 0.00115 0.00100 -0.00023 0.00064 57 19 H 1S 0.00015 -0.00029 -0.00003 0.00022 0.00007 31 32 33 34 35 31 1PX 1.46730 32 1PY 0.09796 1.65575 33 1PZ 0.04625 -0.00822 1.61324 34 11 O 1S 0.06298 0.09311 -0.01298 1.88394 35 1PX 0.09500 -0.24440 -0.13776 0.11518 1.55890 36 1PY 0.13286 0.05480 0.00564 -0.18542 0.15792 37 1PZ -0.09683 0.13537 -0.24695 -0.08425 0.00473 38 12 C 1S 0.00444 0.00692 0.00672 -0.00881 -0.00985 39 1PX -0.00677 -0.00748 -0.01055 0.01114 -0.01858 40 1PY 0.00421 -0.00879 -0.00961 0.00176 0.00821 41 1PZ -0.00317 0.00074 -0.00379 0.00667 -0.02924 42 13 C 1S 0.01072 -0.00259 -0.01473 -0.00198 -0.01778 43 1PX -0.00537 0.00619 0.02578 0.00147 0.01850 44 1PY -0.00438 -0.00199 0.00361 0.00165 0.00351 45 1PZ 0.00669 0.00467 0.00937 0.00067 0.00059 46 14 C 1S -0.00053 -0.00169 -0.00156 0.00297 0.00655 47 1PX -0.00432 -0.00735 0.00595 0.00435 0.02697 48 1PY 0.00223 0.00467 -0.00073 -0.00387 -0.01368 49 1PZ -0.00939 -0.01812 0.00376 0.01708 0.06520 50 15 H 1S 0.00051 0.00198 0.00195 -0.00173 -0.00195 51 16 H 1S 0.00047 -0.00096 -0.00074 0.00065 0.00178 52 17 C 1S -0.00055 -0.00090 -0.00048 0.00095 0.00176 53 1PX -0.02448 0.00245 -0.01133 0.00535 0.02355 54 1PY 0.00816 -0.00001 0.00236 -0.00271 -0.01031 55 1PZ -0.03501 0.00240 -0.01385 0.00866 0.03600 56 18 H 1S 0.00127 0.00015 -0.00187 -0.00050 -0.00221 57 19 H 1S -0.00053 -0.00017 -0.00031 0.00007 0.00031 36 37 38 39 40 36 1PY 1.58148 37 1PZ -0.03549 1.58602 38 12 C 1S -0.00695 -0.01043 1.09786 39 1PX -0.00608 0.00618 -0.01645 0.96282 40 1PY 0.00722 0.00463 0.00218 -0.00173 0.96368 41 1PZ -0.01361 0.00375 0.01128 0.00191 -0.00457 42 13 C 1S -0.00146 -0.01699 0.27396 -0.15374 0.40255 43 1PX -0.00503 0.01891 0.16260 0.04906 0.21109 44 1PY -0.00064 0.00591 -0.40059 0.19258 -0.45171 45 1PZ 0.00117 0.00028 -0.18911 0.16177 -0.28460 46 14 C 1S -0.00023 0.00680 0.33105 0.42185 -0.02759 47 1PX 0.00091 0.01469 -0.44305 -0.19706 -0.03997 48 1PY -0.00003 -0.00911 0.03845 -0.03736 0.16086 49 1PZ 0.00267 0.04039 0.27204 0.66208 -0.15178 50 15 H 1S 0.00032 -0.00340 -0.00671 -0.00646 0.01456 51 16 H 1S -0.00022 0.00093 -0.00872 -0.01322 -0.01443 52 17 C 1S 0.00011 0.00305 -0.01237 0.00264 -0.01634 53 1PX 0.00193 -0.00148 -0.00763 0.00554 0.00457 54 1PY -0.00050 -0.00451 0.02731 -0.01883 0.02796 55 1PZ 0.00258 0.00310 0.00781 -0.00251 0.00568 56 18 H 1S 0.00079 -0.00303 -0.01738 0.00777 -0.02148 57 19 H 1S -0.00038 -0.00001 0.05365 -0.02317 0.06725 41 42 43 44 45 41 1PZ 0.96618 42 13 C 1S 0.18910 1.08675 43 1PX 0.17390 0.00133 0.93753 44 1PY -0.27109 -0.01189 0.00280 0.94726 45 1PZ 0.07223 -0.00551 0.00736 -0.00063 0.94073 46 14 C 1S -0.26231 -0.01187 -0.00809 0.01084 0.00626 47 1PX 0.66666 0.01391 0.00806 -0.02409 -0.00354 48 1PY -0.16388 -0.02288 -0.00198 0.02302 0.00241 49 1PZ 0.50405 -0.01041 0.00575 0.01177 0.01533 50 15 H 1S 0.00943 -0.01755 -0.00895 0.02056 0.01002 51 16 H 1S 0.00257 0.05377 0.02857 -0.06376 -0.03177 52 17 C 1S -0.00473 0.33152 0.21697 0.44013 -0.08150 53 1PX 0.00465 -0.22509 0.26494 -0.35230 0.42211 54 1PY 0.01928 -0.46474 -0.35442 -0.42425 0.00707 55 1PZ 0.00981 0.08029 0.41855 0.00400 0.62378 56 18 H 1S -0.00922 -0.00796 0.01018 -0.01598 -0.00732 57 19 H 1S 0.02907 -0.00778 -0.01543 -0.00035 0.01404 46 47 48 49 50 46 14 C 1S 1.12358 47 1PX 0.05484 1.03965 48 1PY -0.00477 0.02088 1.14811 49 1PZ -0.03544 -0.00063 0.01759 1.02522 50 15 H 1S 0.55507 0.47236 0.64490 -0.12326 0.84094 51 16 H 1S 0.55669 0.24274 -0.70519 -0.31245 0.00407 52 17 C 1S -0.01932 -0.00406 -0.01743 0.00243 0.00126 53 1PX -0.01776 -0.08709 0.01638 -0.13146 0.00639 54 1PY 0.00568 0.01381 -0.01021 0.03409 -0.01045 55 1PZ 0.00533 -0.09218 0.05324 -0.18715 -0.00405 56 18 H 1S 0.00073 -0.00348 0.01154 0.00312 0.03938 57 19 H 1S 0.00703 0.00248 0.00544 -0.00258 -0.00172 51 52 53 54 55 51 16 H 1S 0.84161 52 17 C 1S 0.00672 1.12155 53 1PX 0.00697 0.02543 1.10900 54 1PY 0.00064 0.05724 -0.03871 1.06243 55 1PZ -0.00170 -0.01275 -0.03192 0.02508 1.10184 56 18 H 1S -0.00149 0.55556 0.65762 0.07188 -0.46397 57 19 H 1S 0.00617 0.55664 -0.28988 0.67276 0.34155 56 57 56 18 H 1S 0.83848 57 19 H 1S 0.00744 0.83967 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11080 2 1PX 0.00000 0.98348 3 1PY 0.00000 0.00000 0.95906 4 1PZ 0.00000 0.00000 0.00000 0.97496 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11897 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.05073 7 1PY 0.00000 1.06548 8 1PZ 0.00000 0.00000 1.07220 9 3 C 1S 0.00000 0.00000 0.00000 1.12373 10 1PX 0.00000 0.00000 0.00000 0.00000 0.88462 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.00373 12 1PZ 0.00000 0.92341 13 4 C 1S 0.00000 0.00000 1.10440 14 1PX 0.00000 0.00000 0.00000 1.10384 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06015 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04918 17 5 H 1S 0.00000 0.85304 18 6 H 1S 0.00000 0.00000 0.83244 19 7 H 1S 0.00000 0.00000 0.00000 0.85287 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.83266 21 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 S 1S 1.88594 22 1PX 0.00000 0.79381 23 1PY 0.00000 0.00000 0.86492 24 1PZ 0.00000 0.00000 0.00000 0.79512 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.06122 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1D+1 0.09547 27 1D-1 0.00000 0.04502 28 1D+2 0.00000 0.00000 0.10778 29 1D-2 0.00000 0.00000 0.00000 0.17557 30 10 O 1S 0.00000 0.00000 0.00000 0.00000 1.87390 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PX 1.46730 32 1PY 0.00000 1.65575 33 1PZ 0.00000 0.00000 1.61324 34 11 O 1S 0.00000 0.00000 0.00000 1.88394 35 1PX 0.00000 0.00000 0.00000 0.00000 1.55890 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PY 1.58148 37 1PZ 0.00000 1.58602 38 12 C 1S 0.00000 0.00000 1.09786 39 1PX 0.00000 0.00000 0.00000 0.96282 40 1PY 0.00000 0.00000 0.00000 0.00000 0.96368 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.96618 42 13 C 1S 0.00000 1.08675 43 1PX 0.00000 0.00000 0.93753 44 1PY 0.00000 0.00000 0.00000 0.94726 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.94073 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12358 47 1PX 0.00000 1.03965 48 1PY 0.00000 0.00000 1.14811 49 1PZ 0.00000 0.00000 0.00000 1.02522 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84094 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84161 52 17 C 1S 0.00000 1.12155 53 1PX 0.00000 0.00000 1.10900 54 1PY 0.00000 0.00000 0.00000 1.06243 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10184 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83848 57 19 H 1S 0.00000 0.83967 Gross orbital populations: 1 1 1 C 1S 1.11080 2 1PX 0.98348 3 1PY 0.95906 4 1PZ 0.97496 5 2 C 1S 1.11897 6 1PX 1.05073 7 1PY 1.06548 8 1PZ 1.07220 9 3 C 1S 1.12373 10 1PX 0.88462 11 1PY 1.00373 12 1PZ 0.92341 13 4 C 1S 1.10440 14 1PX 1.10384 15 1PY 1.06015 16 1PZ 1.04918 17 5 H 1S 0.85304 18 6 H 1S 0.83244 19 7 H 1S 0.85287 20 8 H 1S 0.83266 21 9 S 1S 1.88594 22 1PX 0.79381 23 1PY 0.86492 24 1PZ 0.79512 25 1D 0 0.06122 26 1D+1 0.09547 27 1D-1 0.04502 28 1D+2 0.10778 29 1D-2 0.17557 30 10 O 1S 1.87390 31 1PX 1.46730 32 1PY 1.65575 33 1PZ 1.61324 34 11 O 1S 1.88394 35 1PX 1.55890 36 1PY 1.58148 37 1PZ 1.58602 38 12 C 1S 1.09786 39 1PX 0.96282 40 1PY 0.96368 41 1PZ 0.96618 42 13 C 1S 1.08675 43 1PX 0.93753 44 1PY 0.94726 45 1PZ 0.94073 46 14 C 1S 1.12358 47 1PX 1.03965 48 1PY 1.14811 49 1PZ 1.02522 50 15 H 1S 0.84094 51 16 H 1S 0.84161 52 17 C 1S 1.12155 53 1PX 1.10900 54 1PY 1.06243 55 1PZ 1.10184 56 18 H 1S 0.83848 57 19 H 1S 0.83967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.028302 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.307381 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.935484 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.317558 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853044 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832444 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 0.852869 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832664 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.824848 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.610191 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.610341 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.990530 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 3.912266 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.336555 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840937 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841609 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.394823 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838479 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 0.839675 Mulliken charges: 1 1 C -0.028302 2 C -0.307381 3 C 0.064516 4 C -0.317558 5 H 0.146956 6 H 0.167556 7 H 0.147131 8 H 0.167336 9 S 1.175152 10 O -0.610191 11 O -0.610341 12 C 0.009470 13 C 0.087734 14 C -0.336555 15 H 0.159063 16 H 0.158391 17 C -0.394823 18 H 0.161521 19 H 0.160325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.118653 2 C -0.140045 3 C 0.211647 4 C -0.150002 9 S 1.175152 10 O -0.610191 11 O -0.610341 12 C 0.009470 13 C 0.087734 14 C -0.019101 17 C -0.072977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0315 Y= 0.4289 Z= -0.0352 Tot= 2.0766 N-N= 3.466305236063D+02 E-N=-6.215077614380D+02 KE=-3.449818019983D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176306 -0.918164 2 O -1.110203 -1.011970 3 O -1.080812 -0.956266 4 O -1.016824 -1.024273 5 O -0.993686 -1.005259 6 O -0.903100 -0.911851 7 O -0.845692 -0.860754 8 O -0.772365 -0.774808 9 O -0.744758 -0.630089 10 O -0.719910 -0.717335 11 O -0.633785 -0.628161 12 O -0.609466 -0.580584 13 O -0.600245 -0.608622 14 O -0.581684 -0.482739 15 O -0.546667 -0.390407 16 O -0.543128 -0.443944 17 O -0.527856 -0.522679 18 O -0.524322 -0.453024 19 O -0.512745 -0.527317 20 O -0.492374 -0.480323 21 O -0.476833 -0.397643 22 O -0.454853 -0.439693 23 O -0.442959 -0.359147 24 O -0.436103 -0.370659 25 O -0.428866 -0.372923 26 O -0.403511 -0.398955 27 O -0.377980 -0.366011 28 O -0.349279 -0.266623 29 O -0.316308 -0.348868 30 V -0.031043 -0.305375 31 V -0.015433 -0.145834 32 V 0.014836 -0.139744 33 V 0.027909 -0.277447 34 V 0.045945 -0.217599 35 V 0.083613 -0.217736 36 V 0.101208 -0.059154 37 V 0.134823 -0.220852 38 V 0.136210 -0.222640 39 V 0.150136 -0.240026 40 V 0.164226 -0.190724 41 V 0.176715 -0.210404 42 V 0.189129 -0.231997 43 V 0.195533 -0.213962 44 V 0.204868 -0.191112 45 V 0.210425 -0.235044 46 V 0.212187 -0.246035 47 V 0.213915 -0.231566 48 V 0.218005 -0.231740 49 V 0.221809 -0.236127 50 V 0.223004 -0.239346 51 V 0.227791 -0.244236 52 V 0.234692 -0.246271 53 V 0.281081 -0.065417 54 V 0.290887 -0.126320 55 V 0.295686 -0.102083 56 V 0.302362 -0.108264 57 V 0.332894 -0.044354 Total kinetic energy from orbitals=-3.449818019983D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|BT1215|05-Mar-20 18|0||# opt=modredundant freq pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full||Title Card Required||0,1|C,-0.6602037752,-0.25 56586354,1.7064054605|C,-0.1940719194,0.891846778,1.1216499582|C,0.631 2832038,-1.5820478343,0.162331292|C,-0.2350294487,-1.5342660803,1.2246 141895|H,-1.4422258676,-0.2210423966,2.4674632025|H,-0.7102020226,-2.4 304328198,1.6122324061|H,0.835532632,-2.5159780069,-0.3641169136|H,-0. 5888192162,1.8655811969,1.4159076363|S,-1.3845254629,0.350720715,-0.94 34078476|O,-2.742989569,0.6117583403,-0.6113268114|O,-0.6888382098,-0. 8922989325,-1.2050850939|C,1.5226403065,-0.4331188436,-0.1410750138|C, 1.0441331732,0.8987004651,0.3188401539|C,2.6915909494,-0.6266126203,-0 .7685453011|H,3.391864409,0.1670360976,-0.9868850159|H,3.0316932205,-1 .5951535225,-1.1062931941|C,1.687148027,2.0447779534,0.0458552986|H,2. 6001660241,2.0964922921,-0.5277041021|H,1.3501104158,3.0115170239,0.38 75884759||Version=EM64W-G09RevD.01|State=1-A|HF=0.0049321|RMSD=9.331e- 009|RMSF=2.157e-003|Dipole=0.8053437,0.1366314,0.014771|PG=C01 [X(C8H8 O2S1)]||@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 17:18:35 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=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 PreOpt TS PM6 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6602037752,-0.2556586354,1.7064054605 C,0,-0.1940719194,0.891846778,1.1216499582 C,0,0.6312832038,-1.5820478343,0.162331292 C,0,-0.2350294487,-1.5342660803,1.2246141895 H,0,-1.4422258676,-0.2210423966,2.4674632025 H,0,-0.7102020226,-2.4304328198,1.6122324061 H,0,0.835532632,-2.5159780069,-0.3641169136 H,0,-0.5888192162,1.8655811969,1.4159076363 S,0,-1.3845254629,0.350720715,-0.9434078476 O,0,-2.742989569,0.6117583403,-0.6113268114 O,0,-0.6888382098,-0.8922989325,-1.2050850939 C,0,1.5226403065,-0.4331188436,-0.1410750138 C,0,1.0441331732,0.8987004651,0.3188401539 C,0,2.6915909494,-0.6266126203,-0.7685453011 H,0,3.391864409,0.1670360976,-0.9868850159 H,0,3.0316932205,-1.5951535225,-1.1062931941 C,0,1.687148027,2.0447779534,0.0458552986 H,0,2.6001660241,2.0964922921,-0.5277041021 H,0,1.3501104158,3.0115170239,0.3875884759 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3697 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.431 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.4443 frozen, calculate D2E/DX2 analyt! ! R6 R(2,13) 1.4757 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3716 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0914 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.022 frozen, calculate D2E/DX2 analyt! ! R10 R(3,12) 1.4855 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0859 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4226 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.4483 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.488 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3407 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.3422 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0795 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.2468 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.9851 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.4147 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.6239 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 121.4466 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.495 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.4406 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 95.7114 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.6805 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 95.042 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 116.8108 calculate D2E/DX2 analytically ! ! A12 A(11,3,12) 89.4152 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.6562 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.157 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.6079 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 131.174 calculate D2E/DX2 analytically ! ! A17 A(3,11,9) 118.9605 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.8593 calculate D2E/DX2 analytically ! ! A19 A(3,12,14) 120.4729 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 123.6544 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.7092 calculate D2E/DX2 analytically ! ! A22 A(2,13,17) 121.1036 calculate D2E/DX2 analytically ! ! A23 A(12,13,17) 123.1837 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 123.6085 calculate D2E/DX2 analytically ! ! A25 A(12,14,16) 123.3674 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0239 calculate D2E/DX2 analytically ! ! A27 A(13,17,18) 123.6543 calculate D2E/DX2 analytically ! ! A28 A(13,17,19) 123.4229 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.9193 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 173.8243 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -20.3228 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) 0.7579 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 166.6107 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.7277 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -172.1466 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 172.5148 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 1.0959 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) 17.0799 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,17) -162.2628 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) -176.5121 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,17) 4.1451 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -168.0621 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) 3.1371 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,1) -68.5841 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,6) 102.6152 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) 24.1334 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) -164.6674 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) 53.208 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,9) 175.5571 calculate D2E/DX2 analytically ! ! D21 D(12,3,11,9) -67.5759 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) -25.8925 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,14) 152.8257 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) 165.758 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,14) -15.5238 calculate D2E/DX2 analytically ! ! D26 D(11,3,12,13) 70.4035 calculate D2E/DX2 analytically ! ! D27 D(11,3,12,14) -110.8783 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) -108.5395 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) 5.2413 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,17) -175.4311 calculate D2E/DX2 analytically ! ! D31 D(14,12,13,2) -173.4315 calculate D2E/DX2 analytically ! ! D32 D(14,12,13,17) 5.8961 calculate D2E/DX2 analytically ! ! D33 D(3,12,14,15) -178.0472 calculate D2E/DX2 analytically ! ! D34 D(3,12,14,16) 1.7945 calculate D2E/DX2 analytically ! ! D35 D(13,12,14,15) 0.5671 calculate D2E/DX2 analytically ! ! D36 D(13,12,14,16) -179.5912 calculate D2E/DX2 analytically ! ! D37 D(2,13,17,18) 179.3334 calculate D2E/DX2 analytically ! ! D38 D(2,13,17,19) 0.0633 calculate D2E/DX2 analytically ! ! D39 D(12,13,17,18) 0.0409 calculate D2E/DX2 analytically ! ! D40 D(12,13,17,19) -179.2291 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660204 -0.255659 1.706405 2 6 0 -0.194072 0.891847 1.121650 3 6 0 0.631283 -1.582048 0.162331 4 6 0 -0.235029 -1.534266 1.224614 5 1 0 -1.442226 -0.221042 2.467463 6 1 0 -0.710202 -2.430433 1.612232 7 1 0 0.835533 -2.515978 -0.364117 8 1 0 -0.588819 1.865581 1.415908 9 16 0 -1.384525 0.350721 -0.943408 10 8 0 -2.742990 0.611758 -0.611327 11 8 0 -0.688838 -0.892299 -1.205085 12 6 0 1.522640 -0.433119 -0.141075 13 6 0 1.044133 0.898700 0.318840 14 6 0 2.691591 -0.626613 -0.768545 15 1 0 3.391864 0.167036 -0.986885 16 1 0 3.031693 -1.595154 -1.106293 17 6 0 1.687148 2.044778 0.045855 18 1 0 2.600166 2.096492 -0.527704 19 1 0 1.350110 3.011517 0.387588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369667 0.000000 3 C 2.410687 2.778787 0.000000 4 C 1.430990 2.428642 1.371578 0.000000 5 H 1.091772 2.146538 3.386061 2.174064 0.000000 6 H 2.177386 3.397735 2.149780 1.085888 2.479654 7 H 3.410767 3.857572 1.091371 2.152656 4.297995 8 H 2.142229 1.091133 3.866038 3.423554 2.487583 9 S 2.813156 2.444271 3.003621 3.094323 3.458943 10 O 3.234547 3.094938 4.098420 3.777031 3.444487 11 O 2.980421 2.973494 2.021955 2.553723 3.808647 12 C 2.865220 2.509404 1.485466 2.483352 3.954729 13 C 2.482468 1.475704 2.519733 2.894134 3.471655 14 C 4.183003 3.769033 2.454436 3.655356 5.265423 15 H 4.883824 4.222583 3.464217 4.575972 5.954121 16 H 4.830696 4.642678 2.715060 4.013516 5.888622 17 C 3.682322 2.454704 3.779191 4.230106 4.559727 18 H 4.599334 3.461113 4.228984 4.928626 5.539217 19 H 4.056486 2.723297 4.654921 4.886453 4.751048 6 7 8 9 10 6 H 0.000000 7 H 2.510492 0.000000 8 H 4.302210 4.939163 0.000000 9 S 3.836773 3.671811 2.914502 0.000000 10 O 4.281515 4.759167 3.212818 1.422618 0.000000 11 O 3.209921 2.380602 3.805983 1.448293 2.614245 12 C 3.471158 2.204579 3.488048 3.116048 4.416843 13 C 3.979156 3.488549 2.192019 2.791404 3.910223 14 C 4.527037 2.679219 4.663041 4.195293 5.576105 15 H 5.507196 3.757823 4.950183 4.780118 6.162407 16 H 4.699984 2.494367 5.607699 4.828659 6.201807 17 C 5.313035 4.657663 2.662552 3.644674 4.702292 18 H 6.002576 4.941212 3.741734 4.370160 5.546237 19 H 5.946382 5.602058 2.475895 4.040993 4.848726 11 12 13 14 15 11 O 0.000000 12 C 2.496718 0.000000 13 C 2.921167 1.488030 0.000000 14 C 3.418839 1.340748 2.494615 0.000000 15 H 4.221603 2.137657 2.784258 1.080710 0.000000 16 H 3.787627 2.135231 3.492951 1.080655 1.802580 17 C 3.979520 2.490377 1.342193 2.967909 2.738343 18 H 4.495472 2.776594 2.138359 2.735263 2.135517 19 H 4.683343 3.489236 2.135964 4.046258 3.761517 16 17 18 19 16 H 0.000000 17 C 4.047759 0.000000 18 H 3.761546 1.079466 0.000000 19 H 5.126482 1.079333 1.799353 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 -0.530509 -0.428061 1.761299 2 6 0 -0.139816 0.782294 1.252982 3 6 0 0.726410 -1.567276 0.048479 4 6 0 -0.083463 -1.643626 1.152789 5 1 0 -1.271767 -0.489175 2.560529 6 1 0 -0.503151 -2.587873 1.486573 7 1 0 0.937594 -2.445270 -0.564400 8 1 0 -0.554926 1.711010 1.647624 9 16 0 -1.416920 0.363326 -0.788569 10 8 0 -2.764734 0.538695 -0.368469 11 8 0 -0.689595 -0.823528 -1.188481 12 6 0 1.556309 -0.360753 -0.200880 13 6 0 1.052870 0.907351 0.393003 14 6 0 2.696774 -0.452535 -0.899821 15 1 0 3.353949 0.385180 -1.084991 16 1 0 3.054850 -1.374801 -1.334586 17 6 0 1.636677 2.098071 0.186036 18 1 0 2.515343 2.235230 -0.425831 19 1 0 1.281939 3.018345 0.624462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5138108 0.9325438 0.8593549 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.002516284497 -0.808917580297 3.328373621065 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 -0.264213655087 1.478321881580 2.367793268317 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 1.372716157385 -2.961723054901 0.091611587406 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 -0.157722622479 -3.106002792376 2.178455939469 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 -2.403291272787 -0.924406175978 4.838697666901 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 -0.950816913975 -4.890370923162 2.809216552394 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 1.771795498289 -4.620890416035 -1.066560658111 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 -1.048658464072 3.233340785485 3.113557203137 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 -2.677589838776 0.686587172642 -1.490180103790 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 -5.224590354615 1.017986317051 -0.696304641286 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 -1.303145775377 -1.556242553909 -2.245903735723 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 2.940997160762 -0.681723703755 -0.379607644503 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 1.989635427674 1.714644514256 0.742667901704 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 5.096164716784 -0.855166834710 -1.700415055415 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 6.338045266998 0.727885529112 -2.050334994540 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 5.772830131729 -2.597997951767 -2.522002271604 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 3.092872058703 3.964780352559 0.351556297470 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 4.753310112834 4.223972483723 -0.804703262117 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 2.422514345865 5.703845107079 1.180062947585 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 346.6305236063 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 PreOpt TS PM6 2.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) = 0.493205164429E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.67D-01 Max=4.32D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.18D-02 Max=9.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.73D-02 Max=2.50D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.08D-03 Max=6.10D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.93D-03 Max=2.55D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.57D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=2.04D-04 Max=2.06D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.55D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.31D-06 Max=9.14D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=2.01D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=5.41D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.08D-07 Max=7.98D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.82D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.17D-09 Max=2.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 102.17 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 -- -1.17631 -1.11020 -1.08081 -1.01682 -0.99369 Alpha occ. eigenvalues -- -0.90310 -0.84569 -0.77236 -0.74476 -0.71991 Alpha occ. eigenvalues -- -0.63379 -0.60947 -0.60025 -0.58168 -0.54667 Alpha occ. eigenvalues -- -0.54313 -0.52786 -0.52432 -0.51274 -0.49237 Alpha occ. eigenvalues -- -0.47683 -0.45485 -0.44296 -0.43610 -0.42887 Alpha occ. eigenvalues -- -0.40351 -0.37798 -0.34928 -0.31631 Alpha virt. eigenvalues -- -0.03104 -0.01543 0.01484 0.02791 0.04595 Alpha virt. eigenvalues -- 0.08361 0.10121 0.13482 0.13621 0.15014 Alpha virt. eigenvalues -- 0.16423 0.17671 0.18913 0.19553 0.20487 Alpha virt. eigenvalues -- 0.21043 0.21219 0.21391 0.21801 0.22181 Alpha virt. eigenvalues -- 0.22300 0.22779 0.23469 0.28108 0.29089 Alpha virt. eigenvalues -- 0.29569 0.30236 0.33289 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17631 -1.11020 -1.08081 -1.01682 -0.99369 1 1 C 1S 0.09680 -0.23993 -0.22288 0.38436 -0.14124 2 1PX 0.00709 -0.05891 -0.04749 0.02466 -0.00368 3 1PY 0.01289 -0.00747 -0.01794 -0.03415 -0.13616 4 1PZ -0.04308 0.07670 0.05448 -0.05411 0.00118 5 2 C 1S 0.10490 -0.24415 -0.23411 0.14586 -0.35377 6 1PX -0.01272 -0.04843 -0.03584 -0.09563 -0.04657 7 1PY -0.03467 0.07802 0.05699 -0.14218 -0.03135 8 1PZ -0.02916 0.03148 0.01262 0.08220 0.01639 9 3 C 1S 0.06412 -0.27536 -0.20177 0.11464 0.37689 10 1PX -0.02261 0.02064 -0.01647 -0.12391 0.04571 11 1PY 0.02974 -0.08257 -0.04762 -0.04542 0.01469 12 1PZ 0.01283 -0.04001 -0.05384 0.11740 -0.00388 13 4 C 1S 0.07463 -0.24432 -0.19793 0.34935 0.17184 14 1PX -0.00235 -0.03283 -0.02917 -0.02146 0.07862 15 1PY 0.03644 -0.08426 -0.06625 0.08304 -0.04573 16 1PZ -0.01746 0.05091 0.01964 0.00804 -0.10252 17 5 H 1S 0.02865 -0.06636 -0.06919 0.14752 -0.05890 18 6 H 1S 0.01955 -0.06799 -0.05751 0.12998 0.06821 19 7 H 1S 0.01494 -0.08582 -0.06261 0.02383 0.17287 20 8 H 1S 0.03404 -0.06888 -0.07965 0.03735 -0.16470 21 9 S 1S 0.62037 0.06030 0.08274 -0.03262 -0.01722 22 1PX -0.12949 -0.30260 0.23159 0.00359 -0.04185 23 1PY -0.16968 0.13635 -0.22061 0.00682 -0.01463 24 1PZ 0.03860 0.05691 -0.14696 0.03807 -0.01983 25 1D 0 -0.04816 -0.00817 -0.01020 0.00601 -0.00539 26 1D+1 -0.04723 -0.02205 -0.00009 0.00608 -0.00484 27 1D-1 0.02782 -0.00590 0.02310 -0.00564 -0.00352 28 1D+2 0.03486 0.04948 -0.05112 -0.00172 0.00607 29 1D-2 -0.06071 0.01139 -0.03530 0.00546 -0.00291 30 10 O 1S 0.46320 0.44705 -0.34754 -0.02430 0.06162 31 1PX 0.24692 0.14332 -0.09116 -0.00775 0.00612 32 1PY -0.06122 -0.00889 -0.01268 0.00119 -0.00597 33 1PZ -0.07521 -0.05291 0.01472 0.01280 -0.01118 34 11 O 1S 0.40636 -0.33163 0.53616 -0.05008 0.02559 35 1PX -0.13366 -0.00834 -0.10338 0.01450 0.03454 36 1PY 0.17657 -0.07412 0.15233 -0.02906 -0.02875 37 1PZ 0.08500 -0.06103 0.02102 0.02278 0.02017 38 12 C 1S 0.05582 -0.29341 -0.25166 -0.31423 0.29755 39 1PX -0.02867 0.05584 0.01244 -0.13259 0.06916 40 1PY 0.00370 -0.00397 -0.01137 -0.09778 -0.18530 41 1PZ 0.01134 -0.03156 -0.03111 0.07035 -0.07788 42 13 C 1S 0.07116 -0.28238 -0.25939 -0.29817 -0.32270 43 1PX -0.02798 0.02289 0.00402 -0.13702 0.06226 44 1PY -0.02041 0.05981 0.03200 -0.07249 -0.17690 45 1PZ 0.00215 0.00018 -0.01146 0.09299 -0.07557 46 14 C 1S 0.01196 -0.12952 -0.13559 -0.34296 0.30797 47 1PX -0.01084 0.06733 0.05772 0.08560 -0.08934 48 1PY 0.00135 -0.00652 -0.00843 -0.04122 -0.04697 49 1PZ 0.00558 -0.04079 -0.04085 -0.05719 0.04403 50 15 H 1S 0.00364 -0.04451 -0.05000 -0.15059 0.09073 51 16 H 1S 0.00332 -0.04285 -0.04521 -0.11750 0.14044 52 17 C 1S 0.01957 -0.12226 -0.13602 -0.32392 -0.32722 53 1PX -0.01029 0.03121 0.02837 0.01944 0.08004 54 1PY -0.01377 0.06880 0.06634 0.10604 0.07114 55 1PZ 0.00226 -0.00844 -0.01185 0.00658 -0.04398 56 18 H 1S 0.00509 -0.04301 -0.04935 -0.14445 -0.10011 57 19 H 1S 0.00699 -0.03902 -0.04617 -0.10898 -0.14531 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.84569 -0.77236 -0.74476 -0.71991 1 1 C 1S 0.28616 0.28218 -0.06805 -0.13738 0.20427 2 1PX -0.03390 -0.06375 -0.02008 0.01997 -0.10442 3 1PY 0.19008 -0.21952 0.22942 -0.02440 0.08973 4 1PZ 0.03147 0.05973 0.01216 -0.07166 0.09126 5 2 C 1S 0.27650 -0.23337 0.27725 0.04243 -0.13428 6 1PX -0.11138 -0.09116 -0.10984 -0.00020 -0.18455 7 1PY -0.10500 -0.07056 0.14548 0.07959 -0.15244 8 1PZ 0.10533 0.09396 0.10796 -0.09882 0.13213 9 3 C 1S -0.32365 -0.19066 0.26343 0.01257 0.13236 10 1PX 0.10837 -0.09774 0.01759 -0.02693 0.18544 11 1PY 0.08157 -0.09166 -0.17780 -0.07713 0.12214 12 1PZ -0.09833 0.09190 -0.09915 0.10320 -0.14774 13 4 C 1S -0.27306 0.30601 -0.10396 0.10471 -0.23718 14 1PX -0.09810 -0.13895 0.09882 0.03157 0.01326 15 1PY 0.11303 0.01217 -0.09791 -0.08126 0.14935 16 1PZ 0.15045 0.15960 -0.15851 -0.04350 0.01515 17 5 H 1S 0.14624 0.18368 -0.02512 -0.10160 0.17363 18 6 H 1S -0.13055 0.19012 -0.04826 0.07365 -0.18717 19 7 H 1S -0.13858 -0.08081 0.24203 0.00188 0.07089 20 8 H 1S 0.11780 -0.09781 0.24729 0.03960 -0.06793 21 9 S 1S 0.02568 -0.02269 -0.06261 0.48696 0.17158 22 1PX 0.02479 -0.03163 -0.00611 0.06132 0.00541 23 1PY 0.00294 -0.03958 0.00967 0.04734 0.01058 24 1PZ 0.01699 -0.03905 0.03434 0.00568 -0.00193 25 1D 0 0.00620 -0.00129 0.00225 0.00799 0.00244 26 1D+1 0.00202 -0.00478 0.00170 0.00828 -0.00105 27 1D-1 0.00366 0.00387 -0.00149 -0.00090 -0.00415 28 1D+2 -0.00503 -0.00813 0.00000 -0.00978 0.00234 29 1D-2 0.00080 -0.00259 0.00239 0.00582 -0.00055 30 10 O 1S -0.05573 -0.00201 0.04960 -0.47459 -0.17421 31 1PX 0.00365 -0.00938 -0.01939 0.24148 0.10338 32 1PY 0.00163 -0.01072 0.00795 -0.01955 -0.01407 33 1PZ 0.00938 -0.00896 0.02055 -0.06565 -0.02960 34 11 O 1S -0.02685 0.03344 0.10804 -0.47653 -0.16194 35 1PX -0.03027 -0.06448 0.05335 -0.14998 -0.00666 36 1PY 0.03787 0.00344 -0.08304 0.23913 0.08578 37 1PZ -0.02707 -0.02968 0.00844 0.07461 0.03341 38 12 C 1S 0.12524 -0.15840 -0.22589 -0.09549 0.19044 39 1PX 0.18053 0.21313 0.07007 0.04790 -0.08885 40 1PY 0.01522 0.05487 -0.27522 -0.00672 -0.16732 41 1PZ -0.10677 -0.10708 -0.11634 -0.01710 -0.00287 42 13 C 1S -0.13788 -0.14654 -0.22170 -0.00887 -0.20216 43 1PX -0.07898 0.17546 -0.12519 -0.08571 0.14370 44 1PY -0.15140 0.19341 0.24606 0.04178 -0.01004 45 1PZ 0.03966 -0.07401 0.13549 0.02683 -0.11915 46 14 C 1S 0.36501 0.27041 0.16957 0.10880 -0.22837 47 1PX -0.02335 0.08336 0.10334 0.07623 -0.19268 48 1PY -0.00116 0.04209 -0.12160 -0.01233 -0.04417 49 1PZ 0.01380 -0.03789 -0.09379 -0.04304 0.09644 50 15 H 1S 0.15306 0.18308 0.07775 0.07610 -0.19889 51 16 H 1S 0.16062 0.12883 0.18269 0.08311 -0.15031 52 17 C 1S -0.32410 0.31838 0.18182 -0.03651 0.24130 53 1PX 0.02439 0.07412 -0.01578 -0.03484 0.13303 54 1PY 0.02484 0.05502 0.17895 0.00857 0.16966 55 1PZ -0.00980 -0.03806 0.04429 0.01165 -0.07185 56 18 H 1S -0.12784 0.20412 0.08366 -0.03294 0.20713 57 19 H 1S -0.14403 0.15156 0.18864 -0.00405 0.16080 11 12 13 14 15 O O O O O Eigenvalues -- -0.63379 -0.60947 -0.60025 -0.58168 -0.54667 1 1 C 1S -0.03575 -0.01172 -0.17321 -0.06739 0.00372 2 1PX 0.22962 -0.09434 0.12802 -0.16527 0.11509 3 1PY 0.06626 0.29168 0.06590 -0.12916 -0.02398 4 1PZ -0.28806 0.02609 -0.10775 -0.10804 -0.05660 5 2 C 1S -0.01728 0.04509 0.19076 -0.00282 0.02727 6 1PX 0.04845 -0.22994 -0.09430 -0.15345 0.08377 7 1PY -0.28226 -0.08124 0.16281 0.13376 -0.04872 8 1PZ -0.08203 0.15534 0.10591 -0.20205 0.00770 9 3 C 1S -0.02068 0.08653 -0.14333 -0.09112 -0.03766 10 1PX -0.12337 -0.18937 -0.02074 -0.14481 -0.03097 11 1PY 0.19676 -0.23598 0.09379 0.11487 0.00028 12 1PZ 0.15031 0.03344 0.22378 -0.18749 -0.05538 13 4 C 1S -0.04733 -0.04695 0.18484 0.03373 0.02291 14 1PX 0.13388 0.08709 0.03996 -0.25268 -0.02751 15 1PY 0.30234 -0.17230 -0.16802 -0.03046 0.03894 16 1PZ -0.15933 -0.23648 0.02083 0.00772 0.05055 17 5 H 1S -0.26225 0.03772 -0.20307 -0.00561 -0.08420 18 6 H 1S -0.25512 0.00376 0.18322 0.10268 0.00715 19 7 H 1S -0.18265 0.12766 -0.21967 -0.05460 0.00524 20 8 H 1S -0.19089 0.06294 0.24091 0.07144 -0.03185 21 9 S 1S -0.03601 0.01358 -0.05186 0.04326 0.03776 22 1PX 0.04350 -0.01755 -0.00126 0.16257 -0.29286 23 1PY -0.02328 -0.00510 -0.03587 0.11938 0.25420 24 1PZ 0.08106 0.07960 -0.06679 0.41791 -0.04788 25 1D 0 -0.00137 0.00301 0.00276 0.00536 -0.00094 26 1D+1 0.00508 0.00166 -0.00016 -0.01077 -0.00310 27 1D-1 -0.01067 -0.00942 0.01554 -0.03278 -0.00718 28 1D+2 0.00042 -0.00180 -0.01609 0.01830 0.06496 29 1D-2 -0.00399 0.00657 -0.00199 -0.01227 0.01820 30 10 O 1S 0.05137 -0.05183 0.06239 -0.01855 -0.31625 31 1PX -0.03513 0.06112 -0.09059 0.15179 0.46095 32 1PY -0.00629 -0.01701 0.00001 0.07954 0.10874 33 1PZ 0.05700 0.03382 -0.00801 0.30295 -0.28722 34 11 O 1S -0.01697 0.01508 -0.00033 0.06996 0.28937 35 1PX 0.04114 0.01214 -0.11315 0.33977 0.18231 36 1PY 0.00291 -0.08415 0.05728 -0.11029 -0.42299 37 1PZ 0.10769 0.07206 -0.08105 0.33443 -0.25987 38 12 C 1S -0.10265 -0.05263 0.19745 0.04630 0.01149 39 1PX -0.12517 0.02887 0.18664 -0.06718 0.03413 40 1PY 0.01561 0.31332 0.02283 0.03455 0.02126 41 1PZ 0.09350 0.02779 -0.02343 -0.16897 -0.00043 42 13 C 1S -0.09980 0.00342 -0.20353 -0.05385 -0.00528 43 1PX -0.05835 0.22087 -0.02578 -0.13059 -0.01590 44 1PY -0.14059 -0.10964 -0.15143 -0.01024 -0.05515 45 1PZ 0.01933 -0.18479 0.04098 -0.13775 0.07369 46 14 C 1S 0.08703 -0.02455 -0.04420 0.00153 0.00113 47 1PX 0.24000 0.08315 -0.26332 -0.10291 -0.02252 48 1PY 0.04394 0.33060 0.11977 0.03185 0.04541 49 1PZ -0.12550 0.01573 0.22331 -0.04002 0.03154 50 15 H 1S 0.18211 0.19389 -0.09092 -0.02053 0.01143 51 16 H 1S 0.10037 -0.17603 -0.21427 -0.03137 -0.04028 52 17 C 1S 0.09114 -0.04040 0.03517 0.00132 -0.00057 53 1PX 0.16146 0.21134 0.14894 -0.03371 0.03552 54 1PY 0.20503 -0.19410 0.29756 0.10624 0.07067 55 1PZ -0.07713 -0.19022 -0.02873 -0.07064 0.02774 56 18 H 1S 0.18308 0.15371 0.13384 0.01860 0.01763 57 19 H 1S 0.10069 -0.21884 0.15337 0.05213 0.04096 16 17 18 19 20 O O O O O Eigenvalues -- -0.54313 -0.52786 -0.52432 -0.51274 -0.49237 1 1 C 1S -0.01740 -0.02287 0.04164 0.06299 -0.01104 2 1PX -0.07984 -0.10252 0.17080 -0.06219 -0.12041 3 1PY -0.03662 -0.11867 0.08275 -0.07140 0.32906 4 1PZ 0.14999 0.12208 -0.24960 0.08265 0.15702 5 2 C 1S 0.02361 -0.06359 0.00812 -0.07546 -0.08294 6 1PX 0.02459 -0.19949 -0.10862 0.09325 -0.02813 7 1PY 0.09809 0.35849 -0.20146 -0.00283 -0.25581 8 1PZ -0.04496 0.16174 0.01182 -0.06436 0.06866 9 3 C 1S 0.03112 0.05262 -0.03074 0.08059 -0.06308 10 1PX 0.08989 -0.10141 -0.07087 -0.07333 -0.11925 11 1PY 0.04465 0.33494 -0.12484 -0.10592 0.02425 12 1PZ -0.05668 0.28902 0.01221 -0.00483 0.23146 13 4 C 1S -0.00129 0.04438 0.04208 -0.05641 -0.00913 14 1PX -0.02503 0.19646 0.03338 0.06465 0.14501 15 1PY -0.13847 0.23183 0.12065 0.13855 -0.32029 16 1PZ 0.10607 -0.16886 -0.04898 -0.09921 -0.18019 17 5 H 1S 0.11149 0.10900 -0.20617 0.11620 0.13267 18 6 H 1S 0.11296 -0.20949 -0.07446 -0.15945 0.11891 19 7 H 1S 0.02761 -0.30389 0.04039 0.08813 -0.16624 20 8 H 1S 0.05598 0.27999 -0.08963 -0.07561 -0.17667 21 9 S 1S 0.09577 0.00212 0.08379 0.02867 0.00457 22 1PX 0.17472 -0.02367 0.17780 0.05246 0.03614 23 1PY 0.29589 0.08868 0.25012 0.03607 0.09095 24 1PZ -0.23333 -0.02118 -0.09847 -0.04119 0.08187 25 1D 0 -0.00330 -0.00767 0.00342 -0.00544 0.00229 26 1D+1 -0.00790 -0.00825 -0.00870 0.00445 -0.02706 27 1D-1 0.03097 0.00419 0.02327 0.00058 0.01136 28 1D+2 0.03205 0.01085 0.01132 0.00008 -0.00102 29 1D-2 -0.06337 -0.02089 -0.06338 -0.01564 -0.03456 30 10 O 1S 0.11641 -0.03478 0.09740 0.03529 -0.01031 31 1PX -0.11688 0.07427 -0.08309 -0.05493 0.10554 32 1PY 0.35593 0.10153 0.35674 0.06900 0.16505 33 1PZ -0.13082 -0.04418 -0.01398 -0.02341 0.13365 34 11 O 1S 0.01254 0.05527 0.01765 -0.02700 0.05287 35 1PX 0.26554 0.07678 0.21008 0.04125 0.05549 36 1PY 0.28510 -0.00972 0.21123 0.06771 0.00888 37 1PZ -0.24195 -0.01255 -0.12858 0.02296 0.00668 38 12 C 1S 0.01191 0.02729 -0.07465 0.00117 0.05173 39 1PX -0.25464 -0.07292 0.22269 0.11973 0.01571 40 1PY 0.04778 -0.09644 -0.02633 0.08458 0.11591 41 1PZ 0.08337 0.06889 -0.22647 -0.06245 0.11795 42 13 C 1S 0.00698 -0.05411 -0.03863 -0.02834 0.05333 43 1PX -0.11178 0.16103 0.06851 -0.10184 0.10097 44 1PY -0.20752 0.18042 0.26681 0.01624 -0.11025 45 1PZ -0.05621 -0.09218 -0.08900 0.07623 -0.01446 46 14 C 1S -0.00847 0.01691 0.00359 0.03680 0.02743 47 1PX 0.20782 0.08676 -0.25459 -0.02207 0.00976 48 1PY 0.06731 0.00938 -0.06312 0.49065 -0.26544 49 1PZ -0.15101 -0.02038 0.08300 0.12633 -0.00056 50 15 H 1S 0.14987 0.05269 -0.15841 0.24883 -0.15107 51 16 H 1S 0.05087 0.02086 -0.04647 -0.32615 0.18542 52 17 C 1S -0.00850 -0.01370 0.02204 -0.03600 0.02595 53 1PX 0.14337 -0.10383 -0.09530 -0.29248 -0.18837 54 1PY 0.14994 -0.18843 -0.23893 0.24640 0.15198 55 1PZ -0.13333 0.03412 -0.03235 0.26128 0.21671 56 18 H 1S 0.15208 -0.09925 -0.06231 -0.25329 -0.19013 57 19 H 1S 0.01932 -0.08092 -0.12653 0.27632 0.21964 21 22 23 24 25 O O O O O Eigenvalues -- -0.47683 -0.45485 -0.44296 -0.43610 -0.42887 1 1 C 1S 0.00590 -0.02605 -0.01627 0.00150 0.01037 2 1PX 0.12336 0.19201 0.09297 0.05460 0.16979 3 1PY -0.08244 0.14870 0.05860 -0.11813 -0.13929 4 1PZ 0.12868 -0.15713 0.14000 -0.17983 0.04496 5 2 C 1S -0.01120 -0.01426 0.00610 -0.02288 -0.02765 6 1PX 0.16123 -0.18882 0.23325 -0.19970 0.04095 7 1PY 0.03556 -0.14068 -0.02973 0.10321 0.15399 8 1PZ 0.03435 0.23557 0.17576 0.11003 0.22685 9 3 C 1S 0.02298 0.01169 -0.01882 -0.00645 -0.03239 10 1PX 0.23420 0.22407 -0.09900 0.03656 -0.13537 11 1PY -0.07649 0.19681 0.13158 -0.13937 -0.21394 12 1PZ 0.09091 -0.14209 -0.09553 -0.14827 -0.06323 13 4 C 1S -0.01255 0.03420 -0.01256 -0.00465 0.01920 14 1PX 0.16552 -0.11309 -0.08165 -0.15308 0.03242 15 1PY 0.02308 -0.16717 -0.10148 0.14863 0.18231 16 1PZ 0.19089 0.23179 -0.01008 0.07822 0.02477 17 5 H 1S 0.01879 -0.22996 0.02087 -0.14180 -0.05893 18 6 H 1S -0.02619 0.22849 0.08937 -0.04032 -0.12528 19 7 H 1S 0.05316 -0.02455 -0.07411 0.17497 0.14519 20 8 H 1S -0.01874 0.02247 -0.04207 0.16271 0.15396 21 9 S 1S 0.00162 -0.02041 -0.00607 0.01653 -0.00496 22 1PX 0.08643 -0.00284 0.01580 -0.02000 0.05444 23 1PY 0.08039 -0.04907 -0.00821 0.03653 -0.03639 24 1PZ 0.23894 0.01958 -0.00710 -0.00277 -0.00572 25 1D 0 0.02870 0.00780 -0.09120 -0.01854 -0.00264 26 1D+1 -0.09027 -0.03477 0.05996 0.05200 -0.06272 27 1D-1 0.04492 -0.00227 -0.05384 0.01498 -0.01663 28 1D+2 -0.03724 0.03842 0.02859 -0.10564 0.10237 29 1D-2 -0.04997 0.01251 -0.08634 -0.06296 0.01565 30 10 O 1S -0.00442 -0.01107 0.00158 0.01293 0.00086 31 1PX 0.22434 0.06253 -0.06235 -0.09207 0.08933 32 1PY 0.23343 -0.17868 0.14466 0.45662 -0.35057 33 1PZ 0.53725 0.07170 -0.37236 -0.05805 0.06610 34 11 O 1S 0.06554 -0.00770 -0.03716 -0.01255 -0.02291 35 1PX -0.04847 0.14096 0.20959 -0.35929 0.41271 36 1PY 0.05510 0.10294 0.05809 -0.16159 0.25858 37 1PZ -0.05903 -0.06979 0.57070 0.21258 -0.06619 38 12 C 1S -0.03617 0.05711 -0.01819 0.04719 -0.01341 39 1PX 0.17018 -0.22003 0.07950 -0.03194 0.05085 40 1PY -0.14115 -0.14609 -0.13057 0.18513 0.29451 41 1PZ 0.22512 0.06917 0.03810 0.19610 0.02860 42 13 C 1S -0.00814 -0.06110 -0.01993 0.01126 0.01875 43 1PX 0.07709 0.21932 0.12837 0.23468 0.22299 44 1PY 0.01340 0.13349 0.04423 -0.16927 -0.20466 45 1PZ 0.25080 -0.08254 0.32533 -0.07769 0.06181 46 14 C 1S -0.01415 -0.03281 0.00914 -0.02924 -0.00150 47 1PX 0.11263 0.19101 0.00374 0.13380 -0.03277 48 1PY 0.06305 0.20105 0.02912 -0.11316 -0.16392 49 1PZ 0.19875 -0.08444 0.09625 0.00545 -0.03127 50 15 H 1S 0.06418 0.20006 0.01937 -0.03473 -0.12658 51 16 H 1S -0.08143 -0.07903 -0.04954 0.10544 0.12603 52 17 C 1S -0.00655 0.03370 0.00511 -0.00876 -0.02556 53 1PX 0.19315 -0.20800 0.20342 -0.05138 0.08835 54 1PY -0.08819 -0.09979 -0.10855 0.08508 0.09296 55 1PZ 0.05451 0.17390 0.16240 0.15611 0.17942 56 18 H 1S 0.08968 -0.19136 0.05447 -0.11052 -0.04237 57 19 H 1S -0.09394 0.06267 -0.07483 0.12845 0.09493 26 27 28 29 30 O O O O V Eigenvalues -- -0.40351 -0.37798 -0.34928 -0.31631 -0.03104 1 1 C 1S -0.01712 -0.01852 -0.00258 -0.00420 0.00323 2 1PX -0.34812 -0.13544 0.15520 -0.17109 0.28389 3 1PY -0.01013 0.01573 -0.00064 -0.03030 0.01522 4 1PZ -0.27474 -0.08220 0.14383 -0.12727 0.26446 5 2 C 1S 0.01399 -0.00035 -0.02703 0.02701 0.03209 6 1PX -0.20807 0.10537 0.02449 -0.27286 -0.22051 7 1PY -0.01928 0.00654 -0.00494 -0.01750 -0.01554 8 1PZ -0.27208 0.06852 0.06355 -0.33800 -0.26962 9 3 C 1S 0.00233 0.04075 -0.01549 -0.02265 0.02731 10 1PX -0.00786 -0.20210 -0.01277 0.27372 -0.31189 11 1PY 0.02487 0.14704 0.02583 -0.11881 0.12425 12 1PZ -0.02492 -0.13872 0.00577 0.21648 -0.24565 13 4 C 1S -0.02626 0.00536 0.00665 0.00615 0.01230 14 1PX -0.23845 -0.28814 0.13915 0.34005 0.15584 15 1PY 0.00758 0.01648 -0.02064 -0.03104 -0.02858 16 1PZ -0.16294 -0.26890 0.11307 0.24063 0.09999 17 5 H 1S 0.02023 0.01653 0.00027 0.02532 0.01239 18 6 H 1S 0.01226 0.01547 0.00626 -0.02726 0.01369 19 7 H 1S -0.00450 -0.05055 -0.02742 0.01080 -0.00423 20 8 H 1S -0.02445 -0.01052 -0.00423 -0.01441 -0.01083 21 9 S 1S 0.07782 0.03203 0.48463 -0.08597 -0.05431 22 1PX 0.06090 -0.03746 0.17340 0.01737 -0.00671 23 1PY 0.05940 -0.02004 0.26123 -0.00921 -0.11392 24 1PZ -0.03242 -0.11405 -0.01402 0.16509 0.00223 25 1D 0 0.03804 0.05073 0.11495 -0.03145 0.00553 26 1D+1 0.03048 -0.04712 0.14074 0.03463 -0.00889 27 1D-1 -0.01766 0.04284 -0.10141 -0.00120 0.04250 28 1D+2 0.02627 -0.05126 -0.10786 0.03193 0.01178 29 1D-2 0.06831 0.00868 0.22913 -0.02501 -0.00926 30 10 O 1S 0.01933 0.00267 0.01859 -0.00254 0.00940 31 1PX -0.13634 0.02876 -0.43731 -0.00926 0.03640 32 1PY -0.17667 0.10071 -0.16749 -0.01409 0.04567 33 1PZ -0.08587 0.25651 0.12242 -0.21712 -0.01908 34 11 O 1S 0.01084 -0.05834 0.01012 0.05636 -0.05277 35 1PX 0.15510 -0.19109 0.05535 0.03365 -0.08868 36 1PY -0.00015 0.01690 -0.46201 0.02179 0.02237 37 1PZ -0.18540 -0.26660 -0.01168 0.06765 -0.10990 38 12 C 1S -0.00242 0.02395 -0.00238 -0.01821 -0.00447 39 1PX 0.21805 -0.17304 -0.01615 -0.07377 -0.11903 40 1PY -0.12198 -0.01651 0.01314 0.05164 0.04253 41 1PZ 0.36851 -0.24459 -0.03224 -0.14495 -0.20375 42 13 C 1S 0.00388 -0.00205 -0.02165 0.00818 -0.01999 43 1PX 0.10285 0.15943 0.07295 0.11668 -0.12845 44 1PY -0.00546 -0.01881 -0.00325 -0.03706 0.05119 45 1PZ 0.16587 0.31051 0.03836 0.13613 -0.20098 46 14 C 1S -0.00243 0.00368 0.00006 -0.00857 0.01350 47 1PX 0.21834 -0.17208 -0.02996 -0.16738 0.19964 48 1PY -0.07721 0.08261 0.00708 0.07191 -0.08983 49 1PZ 0.36514 -0.28825 -0.05246 -0.30308 0.37369 50 15 H 1S 0.00938 0.01524 -0.00404 0.00007 -0.00466 51 16 H 1S -0.00977 -0.01206 0.00423 0.00135 -0.00057 52 17 C 1S 0.00933 -0.00200 0.00084 0.00125 0.00750 53 1PX 0.10802 0.25405 0.05105 0.22937 0.23246 54 1PY -0.05148 -0.07468 -0.01870 -0.06050 -0.07089 55 1PZ 0.14781 0.31539 0.08690 0.33311 0.32793 56 18 H 1S 0.00381 0.01908 -0.00954 -0.00785 -0.00554 57 19 H 1S -0.01196 -0.01947 0.00454 0.00945 0.00164 31 32 33 34 35 V V V V V Eigenvalues -- -0.01543 0.01484 0.02791 0.04595 0.08361 1 1 C 1S -0.01378 0.02176 -0.00884 -0.02710 -0.01635 2 1PX 0.15149 0.13834 0.28712 -0.19506 -0.23557 3 1PY -0.02377 0.00131 -0.00483 -0.00510 0.05038 4 1PZ 0.15041 0.10834 0.27271 -0.15335 -0.18859 5 2 C 1S -0.03096 -0.00719 0.04652 -0.00167 -0.05457 6 1PX 0.07671 -0.01394 -0.29177 0.03230 0.14604 7 1PY 0.01281 -0.00471 -0.02362 -0.00765 0.01951 8 1PZ 0.08635 -0.00609 -0.35360 0.04300 0.24317 9 3 C 1S 0.00275 -0.00506 0.02872 0.02605 0.02335 10 1PX 0.01824 0.12269 -0.23824 -0.23478 -0.26644 11 1PY -0.01313 -0.06457 0.09633 0.11166 0.12043 12 1PZ 0.02211 0.10879 -0.17932 -0.21145 -0.20166 13 4 C 1S -0.00766 -0.01231 -0.02187 0.02702 0.01113 14 1PX -0.16930 -0.22600 -0.01294 0.29135 0.23216 15 1PY 0.01366 0.02727 -0.00989 -0.02956 -0.00349 16 1PZ -0.15245 -0.17058 0.01470 0.21241 0.23975 17 5 H 1S -0.00367 -0.01143 0.01501 0.01500 -0.01341 18 6 H 1S -0.00114 -0.00008 0.02178 -0.00053 0.01111 19 7 H 1S 0.00191 0.00310 0.01577 0.01188 0.03923 20 8 H 1S -0.00809 -0.00450 -0.00381 -0.00894 -0.01129 21 9 S 1S 0.02371 -0.15750 -0.04603 -0.07876 -0.00711 22 1PX 0.21332 0.32035 -0.00294 0.24085 0.27466 23 1PY -0.10352 0.55339 0.01099 0.25777 -0.10367 24 1PZ 0.71710 -0.08010 -0.09319 0.08000 -0.00252 25 1D 0 -0.01452 -0.13144 0.00038 -0.06931 -0.02035 26 1D+1 0.04694 -0.09039 -0.01692 -0.06015 -0.04713 27 1D-1 0.06235 0.03095 0.02673 0.04926 -0.00025 28 1D+2 0.02225 0.03056 0.00815 0.01056 0.09611 29 1D-2 0.01442 -0.03753 -0.01727 -0.02625 0.02936 30 10 O 1S -0.00244 0.09500 0.01211 0.05873 0.07406 31 1PX -0.12433 0.19702 0.04211 0.09105 0.11743 32 1PY 0.06149 -0.32468 -0.02117 -0.14799 0.02460 33 1PZ -0.36784 -0.06635 0.02522 -0.10116 -0.07140 34 11 O 1S -0.00062 0.10534 -0.01517 0.01799 -0.07444 35 1PX -0.09096 -0.31090 -0.04206 -0.24752 -0.05687 36 1PY 0.04912 0.03665 0.03936 0.03519 -0.10051 37 1PZ -0.36476 0.15742 -0.00230 -0.03392 -0.08306 38 12 C 1S 0.01422 0.01630 -0.00262 -0.00124 -0.01081 39 1PX 0.00590 0.00809 0.22403 -0.13065 0.20433 40 1PY -0.02831 -0.04242 -0.08664 0.06780 -0.04196 41 1PZ 0.03322 0.03836 0.37286 -0.21632 0.35709 42 13 C 1S -0.02463 -0.00604 -0.02787 -0.01615 0.01002 43 1PX 0.04764 -0.10234 0.16953 0.24978 -0.25994 44 1PY 0.00027 0.02381 -0.03268 -0.04725 0.08029 45 1PZ 0.00006 -0.17874 0.20095 0.36145 -0.25466 46 14 C 1S -0.00602 -0.00767 0.00700 0.00743 0.02076 47 1PX -0.01891 -0.01347 -0.21617 0.10076 -0.15325 48 1PY 0.01136 0.00886 0.08582 -0.04354 0.05658 49 1PZ -0.05041 -0.04237 -0.35108 0.18549 -0.20280 50 15 H 1S 0.00491 0.00886 -0.00611 -0.00683 -0.01180 51 16 H 1S -0.00184 -0.00536 0.00354 0.00409 0.00887 52 17 C 1S 0.00245 -0.00130 0.01841 0.00057 -0.00751 53 1PX -0.02498 0.12544 -0.15910 -0.20315 0.13572 54 1PY 0.00222 -0.03418 0.01833 0.05445 -0.02619 55 1PZ -0.02966 0.17287 -0.19801 -0.27982 0.18510 56 18 H 1S -0.00644 -0.00223 -0.00854 0.00105 0.01603 57 19 H 1S 0.00207 0.00422 -0.00111 -0.00618 -0.01183 36 37 38 39 40 V V V V V Eigenvalues -- 0.10121 0.13482 0.13621 0.15014 0.16423 1 1 C 1S 0.00411 -0.00702 0.01498 0.12925 -0.14754 2 1PX 0.07110 0.03032 0.03342 0.10071 -0.09801 3 1PY -0.02897 0.16129 -0.07457 -0.15104 0.52561 4 1PZ 0.05589 -0.02523 -0.11973 -0.17746 0.10629 5 2 C 1S 0.02201 0.10412 0.13671 0.14870 0.04621 6 1PX -0.04165 0.20056 0.31246 0.28434 0.15418 7 1PY -0.00823 0.12166 -0.02748 0.03278 0.23768 8 1PZ -0.07360 -0.17013 -0.17800 -0.18549 -0.15051 9 3 C 1S -0.01969 0.21222 0.05579 -0.22741 -0.09148 10 1PX 0.15290 0.24766 0.05794 -0.16106 -0.18658 11 1PY -0.06574 0.35716 0.07233 -0.26532 -0.11358 12 1PZ 0.11851 -0.04088 -0.14951 0.00734 0.20500 13 4 C 1S -0.01526 0.00080 -0.02218 -0.09106 0.17158 14 1PX -0.08879 -0.02936 0.11253 0.10410 -0.18961 15 1PY -0.00604 0.10054 -0.08151 -0.22189 0.36958 16 1PZ -0.08572 -0.01664 -0.08540 -0.09832 0.29513 17 5 H 1S 0.00825 0.08096 0.13862 0.12225 0.00714 18 6 H 1S -0.00603 0.14772 0.03206 -0.08465 0.01754 19 7 H 1S -0.03567 0.06961 -0.12667 0.00619 0.16699 20 8 H 1S 0.02394 -0.08625 0.15194 0.03542 -0.16644 21 9 S 1S 0.00888 -0.00331 -0.00408 0.00017 0.00171 22 1PX 0.53808 0.00827 -0.02194 -0.00350 -0.00114 23 1PY -0.38115 -0.00071 0.01813 -0.00311 -0.00742 24 1PZ -0.24559 -0.00544 0.00409 -0.01165 -0.00172 25 1D 0 0.01085 0.00024 -0.00238 0.00195 0.00159 26 1D+1 -0.05698 0.00004 0.00179 0.00304 0.00282 27 1D-1 -0.08509 0.00216 0.00807 -0.00481 -0.00244 28 1D+2 0.26817 0.00075 -0.01232 0.00328 0.00403 29 1D-2 0.11388 0.00375 -0.00907 -0.00147 0.00360 30 10 O 1S 0.16627 0.00343 -0.00573 0.00024 -0.00007 31 1PX 0.29623 0.00748 -0.00829 0.00248 0.00035 32 1PY 0.12293 -0.00011 -0.00699 0.00145 0.00380 33 1PZ -0.05541 -0.00066 0.00412 0.00629 0.00118 34 11 O 1S -0.15627 -0.00077 0.00328 -0.00048 0.00022 35 1PX 0.07211 -0.00813 -0.01276 0.00922 0.01046 36 1PY -0.34022 -0.00489 0.01762 -0.00057 -0.00236 37 1PZ -0.02612 -0.00319 -0.00297 0.00841 0.00244 38 12 C 1S -0.01340 -0.04296 -0.23593 0.40627 0.07142 39 1PX -0.04631 0.17960 0.26584 -0.24009 -0.10810 40 1PY -0.00710 0.54252 -0.27766 -0.02337 -0.20382 41 1PZ -0.11985 0.01064 -0.16526 0.16940 -0.01001 42 13 C 1S -0.00712 -0.22992 0.05624 -0.40167 -0.05512 43 1PX 0.12082 0.12361 0.38641 0.13662 0.18887 44 1PY -0.04544 0.31442 -0.28488 0.25013 -0.02825 45 1PZ 0.08616 -0.04211 -0.38420 -0.08070 -0.11354 46 14 C 1S -0.00979 -0.03847 -0.03238 -0.08013 -0.00700 47 1PX 0.04681 0.07970 0.08754 0.02656 -0.01487 48 1PY -0.01751 0.09503 -0.03674 0.00089 -0.05138 49 1PZ 0.04895 -0.01906 -0.08824 -0.02968 0.00775 50 15 H 1S 0.00579 -0.16857 0.00119 0.06354 0.08310 51 16 H 1S -0.00922 0.14289 -0.11207 0.06372 -0.05079 52 17 C 1S 0.00370 -0.04671 -0.02445 0.07044 -0.00302 53 1PX -0.04836 0.06674 0.09102 -0.01093 0.03255 54 1PY 0.00584 0.11702 -0.02983 -0.03287 0.00424 55 1PZ -0.06869 -0.02172 -0.04939 0.01635 -0.03604 56 18 H 1S -0.01183 -0.05719 -0.15360 -0.05496 -0.07125 57 19 H 1S 0.01106 -0.04797 0.17168 -0.06225 0.04344 41 42 43 44 45 V V V V V Eigenvalues -- 0.17671 0.18913 0.19553 0.20487 0.21043 1 1 C 1S 0.26601 0.41772 0.06731 -0.27453 0.00043 2 1PX 0.19239 0.02046 -0.17775 0.01784 0.02418 3 1PY 0.29627 0.03645 -0.07710 -0.12685 0.01399 4 1PZ -0.19821 -0.04660 0.19834 0.00677 -0.02687 5 2 C 1S -0.34226 -0.15079 0.19510 0.16405 -0.21522 6 1PX -0.05813 0.06264 -0.07523 -0.08418 0.09596 7 1PY 0.37258 0.20241 0.03280 -0.19547 -0.23830 8 1PZ -0.04124 -0.09726 0.07584 0.09179 -0.10483 9 3 C 1S -0.24920 0.31757 0.07923 -0.12400 -0.01214 10 1PX 0.15185 -0.15358 -0.03407 0.05173 -0.13794 11 1PY -0.05420 -0.08168 -0.12333 0.01470 0.17451 12 1PZ -0.26053 0.17176 -0.06732 -0.06174 0.25083 13 4 C 1S 0.12584 -0.32125 0.12356 0.15683 -0.17273 14 1PX 0.23495 -0.13009 -0.03355 0.01416 -0.06492 15 1PY 0.04664 -0.21128 -0.06860 0.00826 -0.00038 16 1PZ -0.29346 0.17900 0.05359 -0.04419 0.09367 17 5 H 1S 0.08604 -0.28755 -0.30204 0.20116 0.02398 18 6 H 1S 0.15172 -0.01540 -0.20066 -0.11065 0.08263 19 7 H 1S -0.02637 -0.20134 -0.18256 0.06319 0.28586 20 8 H 1S -0.05322 0.01927 -0.23697 -0.02891 0.41262 21 9 S 1S 0.00432 0.00210 0.00413 -0.00054 -0.00217 22 1PX 0.01159 0.00154 0.00156 -0.00021 -0.00192 23 1PY -0.00393 -0.00008 -0.00347 -0.00129 0.00104 24 1PZ 0.00656 0.00806 -0.00116 -0.00640 0.00248 25 1D 0 -0.00701 -0.00106 0.00034 0.00410 0.00243 26 1D+1 -0.00584 -0.00675 -0.00527 0.00173 0.00277 27 1D-1 -0.00461 0.00772 0.00433 -0.00416 -0.00386 28 1D+2 -0.00024 -0.00369 -0.00024 0.00117 0.00138 29 1D-2 0.00243 0.00124 -0.00235 -0.00175 -0.00063 30 10 O 1S 0.00145 -0.00046 0.00016 0.00063 -0.00074 31 1PX -0.00061 -0.00257 -0.00049 0.00235 -0.00123 32 1PY 0.00095 -0.00044 0.00049 0.00043 -0.00030 33 1PZ -0.00400 -0.00181 0.00167 0.00091 -0.00165 34 11 O 1S -0.00220 -0.00026 0.00070 -0.00037 0.00000 35 1PX 0.00462 -0.00375 0.00535 0.00204 0.00007 36 1PY -0.00554 0.00306 0.00258 -0.00063 0.00207 37 1PZ 0.00609 -0.00893 0.00586 0.00497 -0.00623 38 12 C 1S 0.08835 -0.15663 0.34305 -0.09346 0.12995 39 1PX 0.05432 -0.13706 0.30497 -0.15681 0.17356 40 1PY -0.08163 -0.01452 -0.04048 -0.04265 0.02908 41 1PZ -0.02933 0.06227 -0.17376 0.09915 -0.11910 42 13 C 1S 0.21624 0.18062 0.11286 0.30960 0.04979 43 1PX -0.04307 0.13783 0.03858 0.19614 0.02195 44 1PY 0.06233 0.15058 0.14444 0.36977 0.08104 45 1PZ 0.07430 -0.04388 -0.01008 -0.08321 0.00050 46 14 C 1S -0.07435 0.12809 -0.20052 0.05649 -0.08098 47 1PX 0.06863 -0.16096 0.39422 -0.18616 0.15206 48 1PY -0.06685 0.01199 -0.04268 -0.09368 -0.26116 49 1PZ -0.06491 0.10179 -0.24955 0.08104 -0.14447 50 15 H 1S 0.06977 0.00596 -0.07697 0.16530 0.14028 51 16 H 1S -0.06272 0.01053 -0.09493 -0.04451 -0.25880 52 17 C 1S -0.11918 -0.13820 -0.05571 -0.17079 -0.06382 53 1PX 0.01063 0.11928 0.07236 0.21122 -0.15406 54 1PY 0.15757 0.21671 0.17222 0.44985 0.17513 55 1PZ 0.00855 -0.05857 -0.01826 -0.06973 0.14503 56 18 H 1S 0.09054 -0.05038 -0.03377 -0.13229 0.23342 57 19 H 1S -0.05469 -0.00970 -0.06264 -0.13054 -0.22224 46 47 48 49 50 V V V V V Eigenvalues -- 0.21219 0.21391 0.21801 0.22181 0.22300 1 1 C 1S 0.12963 -0.22033 0.01157 0.03619 -0.08452 2 1PX -0.09626 0.21556 -0.19366 0.11041 0.06157 3 1PY -0.00283 0.11230 0.11197 -0.08618 0.06048 4 1PZ 0.11172 -0.22737 0.21463 -0.12211 -0.05795 5 2 C 1S -0.15927 -0.16179 -0.08516 0.12879 -0.14733 6 1PX 0.02398 -0.04524 0.15351 -0.07448 -0.02316 7 1PY -0.12728 -0.06569 -0.21397 0.18099 -0.11740 8 1PZ -0.04707 0.01900 -0.14099 0.07560 -0.00461 9 3 C 1S -0.28786 0.17716 0.00576 -0.08026 0.12926 10 1PX -0.05067 -0.09225 0.09923 -0.08881 -0.02216 11 1PY 0.16308 -0.20608 -0.14351 0.22399 -0.07564 12 1PZ 0.11366 0.03191 -0.20058 0.18842 -0.00333 13 4 C 1S 0.02343 -0.02959 0.20542 -0.04256 -0.00558 14 1PX 0.06829 -0.13987 0.04075 -0.06460 -0.06642 15 1PY -0.02419 0.01046 0.12528 -0.23421 0.01799 16 1PZ -0.09576 0.18820 -0.03699 0.04433 0.09153 17 5 H 1S -0.21870 0.41803 -0.24146 0.10948 0.12278 18 6 H 1S 0.01243 -0.07772 -0.02622 -0.18949 -0.02933 19 7 H 1S 0.38329 -0.23581 -0.22477 0.29365 -0.13938 20 8 H 1S 0.23956 0.14476 0.31242 -0.26976 0.16196 21 9 S 1S 0.00048 -0.00035 -0.00066 0.00052 -0.00063 22 1PX 0.00016 0.00097 -0.00054 -0.00029 0.00164 23 1PY -0.00155 0.00186 0.00053 -0.00203 -0.00008 24 1PZ -0.00096 0.00613 0.00135 -0.00283 0.00450 25 1D 0 -0.00099 0.00075 -0.00438 0.00248 -0.00047 26 1D+1 0.00295 -0.00277 0.00208 -0.00111 -0.00277 27 1D-1 -0.00768 0.00035 0.00143 -0.00031 0.00105 28 1D+2 0.00245 -0.00054 -0.00105 0.00005 -0.00110 29 1D-2 0.00198 -0.00368 -0.00160 0.00200 -0.00116 30 10 O 1S -0.00001 -0.00089 -0.00034 0.00048 -0.00026 31 1PX -0.00002 -0.00282 -0.00071 0.00151 -0.00140 32 1PY 0.00078 -0.00102 -0.00139 0.00141 -0.00052 33 1PZ 0.00076 -0.00421 -0.00017 0.00133 -0.00312 34 11 O 1S -0.00132 0.00197 0.00088 -0.00171 0.00098 35 1PX 0.00393 0.00036 -0.00144 0.00067 -0.00056 36 1PY -0.00229 0.00251 0.00005 -0.00009 0.00138 37 1PZ 0.00304 -0.00512 0.00254 0.00070 -0.00314 38 12 C 1S 0.06456 0.10438 -0.03279 -0.03914 0.14549 39 1PX -0.01808 0.04547 -0.01981 0.12230 0.10174 40 1PY -0.14327 -0.10848 -0.04345 -0.12652 0.11245 41 1PZ -0.03103 -0.06082 0.01980 -0.11226 -0.03533 42 13 C 1S 0.11650 0.11520 -0.01969 0.10125 0.02827 43 1PX -0.02511 -0.04953 0.09351 0.08959 -0.11014 44 1PY 0.08413 0.01823 0.01594 -0.05944 0.18458 45 1PZ 0.04312 0.04103 -0.06874 -0.07385 0.11427 46 14 C 1S 0.02794 0.04428 -0.22842 -0.29647 -0.28815 47 1PX 0.12557 0.20626 -0.15232 -0.05816 -0.04349 48 1PY 0.31689 0.32593 0.19309 0.18233 -0.14695 49 1PZ 0.00628 -0.04083 0.13176 0.08326 -0.00948 50 15 H 1S -0.30349 -0.38888 0.10195 0.09324 0.31620 51 16 H 1S 0.19344 0.16989 0.40523 0.38049 0.09803 52 17 C 1S 0.00287 0.03234 -0.07900 -0.21529 -0.28628 53 1PX 0.26741 0.00427 -0.17461 -0.15013 0.21303 54 1PY -0.00410 0.11773 0.09507 0.00296 -0.25673 55 1PZ -0.19902 0.02025 0.14550 0.10660 -0.20859 56 18 H 1S -0.30010 0.00495 0.24329 0.30249 -0.06708 57 19 H 1S 0.16708 -0.13015 -0.14099 0.06908 0.53418 51 52 53 54 55 V V V V V Eigenvalues -- 0.22779 0.23469 0.28108 0.29089 0.29569 1 1 C 1S -0.05959 0.03778 -0.00043 0.00160 0.00362 2 1PX -0.02798 0.05284 -0.00187 -0.00533 0.00042 3 1PY -0.18719 0.05442 -0.00141 0.00019 0.00310 4 1PZ 0.01631 -0.05863 -0.00228 -0.00950 0.00274 5 2 C 1S 0.14394 -0.09915 0.00078 -0.00884 -0.01293 6 1PX -0.07580 -0.02358 -0.00024 0.01041 0.01677 7 1PY -0.02089 0.05814 -0.00221 -0.00036 0.00880 8 1PZ 0.09531 0.00895 0.00252 0.02176 0.01942 9 3 C 1S 0.02303 0.06010 0.00676 -0.00428 0.00506 10 1PX -0.11676 -0.00177 -0.01448 0.00627 -0.00606 11 1PY -0.12490 0.07021 -0.00106 -0.00381 0.00155 12 1PZ 0.08801 0.02995 -0.01296 0.00541 -0.01294 13 4 C 1S -0.41606 0.01820 -0.00111 -0.00033 0.00367 14 1PX 0.14750 -0.05471 0.00279 -0.00108 0.00116 15 1PY 0.36377 -0.09531 0.00027 0.00140 -0.00261 16 1PZ -0.08760 0.05325 0.00140 -0.00224 0.00044 17 5 H 1S -0.00150 0.03745 0.00059 0.00152 -0.00335 18 6 H 1S 0.64351 -0.11075 0.00169 0.00130 -0.00311 19 7 H 1S -0.04950 0.00964 0.00020 0.00080 -0.00062 20 8 H 1S -0.12960 0.03129 -0.00012 0.00005 -0.00023 21 9 S 1S -0.00030 0.00079 -0.11725 -0.00158 -0.07737 22 1PX -0.00272 0.00145 0.00877 -0.00818 0.03558 23 1PY 0.00047 0.00196 0.00789 0.00965 0.06068 24 1PZ -0.00316 0.00375 0.00580 -0.03865 0.00928 25 1D 0 0.00741 -0.00303 -0.01310 -0.09496 0.90045 26 1D+1 -0.00156 -0.00233 0.17560 0.53662 0.30253 27 1D-1 -0.00068 0.00198 -0.20900 0.76538 -0.11529 28 1D+2 0.00192 -0.00132 -0.35139 0.26306 0.11752 29 1D-2 -0.00472 -0.00054 0.81918 0.18782 -0.11268 30 10 O 1S -0.00037 -0.00034 0.06663 0.00213 0.04920 31 1PX -0.00033 -0.00162 0.20365 0.02873 0.11655 32 1PY 0.00033 -0.00084 0.10353 -0.00569 -0.02743 33 1PZ 0.00127 -0.00147 -0.05692 0.07600 -0.06375 34 11 O 1S -0.00077 0.00001 0.06391 0.00259 0.05142 35 1PX 0.00172 -0.00213 -0.01216 0.01723 -0.08490 36 1PY 0.00334 -0.00043 0.22519 -0.00033 0.10337 37 1PZ -0.00362 -0.00227 0.03950 0.05651 0.06519 38 12 C 1S 0.08987 -0.00707 0.00094 0.00178 -0.00034 39 1PX 0.04321 0.14653 0.00310 0.00046 0.00037 40 1PY -0.10589 0.03303 -0.00209 -0.00103 0.00012 41 1PZ -0.06107 -0.08550 0.00180 -0.00090 -0.00056 42 13 C 1S 0.06965 -0.01988 0.00116 0.00195 0.00162 43 1PX 0.02555 -0.12569 0.00070 0.00293 -0.00445 44 1PY 0.02499 -0.17711 -0.00082 0.00185 -0.00079 45 1PZ -0.02079 0.05905 0.00100 0.00462 -0.00232 46 14 C 1S -0.17762 -0.31467 -0.00115 -0.00099 -0.00050 47 1PX 0.00859 -0.10777 0.00021 0.00106 -0.00028 48 1PY 0.07653 -0.06194 0.00035 0.00031 -0.00001 49 1PZ 0.01675 0.04965 -0.00159 -0.00086 0.00036 50 15 H 1S 0.07010 0.33860 0.00023 -0.00008 0.00045 51 16 H 1S 0.18051 0.19970 0.00042 0.00013 0.00054 52 17 C 1S 0.00895 0.47504 0.00068 -0.00109 0.00029 53 1PX 0.03346 0.12190 0.00004 -0.00017 0.00080 54 1PY 0.07900 0.11540 0.00103 0.00206 -0.00037 55 1PZ -0.00793 -0.06284 -0.00064 -0.00234 0.00021 56 18 H 1S -0.04816 -0.46238 -0.00078 -0.00038 -0.00039 57 19 H 1S -0.04451 -0.33471 -0.00092 -0.00019 0.00003 56 57 V V Eigenvalues -- 0.30236 0.33289 1 1 C 1S 0.00178 0.00045 2 1PX 0.00036 0.00023 3 1PY 0.00056 -0.00022 4 1PZ 0.00135 -0.00118 5 2 C 1S -0.00181 0.00052 6 1PX -0.00164 0.00017 7 1PY 0.00736 0.00013 8 1PZ 0.00746 -0.00028 9 3 C 1S 0.01235 0.01075 10 1PX -0.01883 -0.01575 11 1PY 0.00627 0.00789 12 1PZ -0.01521 -0.01947 13 4 C 1S -0.00092 0.00129 14 1PX 0.00108 0.00268 15 1PY -0.00158 -0.00034 16 1PZ 0.00259 0.00112 17 5 H 1S -0.00176 -0.00010 18 6 H 1S -0.00013 0.00004 19 7 H 1S -0.00318 0.00118 20 8 H 1S -0.00364 -0.00066 21 9 S 1S -0.01806 0.01078 22 1PX 0.01332 -0.17212 23 1PY 0.00640 0.10351 24 1PZ -0.00294 0.06579 25 1D 0 -0.35455 -0.02564 26 1D+1 0.69670 -0.19119 27 1D-1 -0.51601 -0.22609 28 1D+2 0.11948 0.80140 29 1D-2 -0.25462 0.33416 30 10 O 1S 0.01390 -0.10048 31 1PX 0.07331 -0.19423 32 1PY -0.02333 0.10322 33 1PZ 0.12465 0.07442 34 11 O 1S 0.00841 0.08247 35 1PX -0.05242 -0.15925 36 1PY 0.04571 0.11161 37 1PZ -0.12431 0.05923 38 12 C 1S 0.00000 0.00080 39 1PX 0.00213 -0.00221 40 1PY 0.00019 0.00027 41 1PZ 0.00034 -0.00233 42 13 C 1S 0.00107 0.00056 43 1PX 0.00268 0.00195 44 1PY 0.00142 -0.00010 45 1PZ 0.00336 0.00096 46 14 C 1S -0.00079 -0.00012 47 1PX 0.00017 -0.00024 48 1PY -0.00039 -0.00018 49 1PZ -0.00004 0.00088 50 15 H 1S 0.00048 0.00037 51 16 H 1S 0.00037 0.00047 52 17 C 1S -0.00114 -0.00020 53 1PX -0.00029 -0.00017 54 1PY 0.00124 0.00044 55 1PZ -0.00167 -0.00029 56 18 H 1S -0.00003 0.00001 57 19 H 1S 0.00026 -0.00008 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11080 2 1PX -0.03921 0.98348 3 1PY -0.01036 0.00620 0.95906 4 1PZ 0.06080 -0.07930 0.00303 0.97496 5 2 C 1S 0.30515 0.12664 0.43875 -0.21847 1.11897 6 1PX -0.12191 0.39325 -0.16930 0.38448 -0.03564 7 1PY -0.44505 -0.17176 -0.46521 0.25669 0.06004 8 1PZ 0.18701 0.46875 0.25575 0.37238 -0.00227 9 3 C 1S 0.00296 -0.01299 -0.00081 -0.00364 -0.02371 10 1PX -0.00160 0.03758 -0.00770 0.03961 0.02122 11 1PY -0.00560 -0.00826 0.00730 -0.02937 -0.01963 12 1PZ -0.00878 0.01288 0.01896 0.03986 0.00687 13 4 C 1S 0.27499 0.17577 -0.40521 -0.19219 0.00060 14 1PX -0.12770 0.23590 0.17039 0.27368 -0.00111 15 1PY 0.41182 0.19974 -0.44629 -0.26683 -0.01196 16 1PZ 0.21915 0.29674 -0.30525 0.10622 0.00218 17 5 H 1S 0.57027 -0.54663 -0.04229 0.58036 -0.02155 18 6 H 1S -0.01586 -0.01484 0.00856 0.00107 0.03914 19 7 H 1S 0.04663 0.03017 -0.05701 -0.02564 0.00944 20 8 H 1S -0.01365 0.00544 -0.00593 0.01777 0.56544 21 9 S 1S -0.00189 0.05841 0.00010 0.05182 0.00629 22 1PX 0.00326 -0.00440 0.00108 -0.01267 0.04096 23 1PY -0.01163 0.04024 -0.00181 0.05350 0.01306 24 1PZ 0.01982 -0.08225 0.01018 -0.09451 0.08184 25 1D 0 0.00423 -0.00162 0.00441 -0.00708 0.00427 26 1D+1 0.00255 -0.00272 0.00265 -0.00689 0.01551 27 1D-1 -0.00028 -0.02602 0.00017 -0.02348 0.00728 28 1D+2 0.00162 -0.01273 0.00173 -0.01373 0.00703 29 1D-2 -0.00226 0.01427 -0.00150 0.01555 0.00315 30 10 O 1S -0.00047 -0.00357 -0.00009 -0.00514 0.00235 31 1PX -0.00383 -0.01123 -0.00209 -0.01035 -0.01180 32 1PY 0.00751 -0.00522 0.00202 -0.01150 -0.00610 33 1PZ -0.01428 0.06466 -0.00668 0.06913 -0.04137 34 11 O 1S -0.00257 0.00460 0.00002 0.00858 0.00528 35 1PX -0.00270 0.05681 -0.00065 0.05628 -0.01195 36 1PY 0.00183 -0.04470 0.00298 -0.04144 -0.00175 37 1PZ -0.01999 0.08624 -0.00813 0.09357 -0.02611 38 12 C 1S -0.02319 -0.01523 0.00632 0.00667 -0.01248 39 1PX 0.01515 -0.00771 -0.01241 -0.02020 0.00618 40 1PY 0.00441 0.02876 -0.02190 0.01940 -0.01568 41 1PZ -0.00991 -0.03203 -0.00527 -0.02237 -0.00636 42 13 C 1S -0.00155 -0.00240 -0.00853 0.01965 0.26835 43 1PX 0.00443 0.00129 0.01694 -0.02896 -0.38222 44 1PY 0.00071 -0.01793 0.00300 -0.00243 -0.04055 45 1PZ 0.00047 0.01061 -0.00371 0.01391 0.26437 46 14 C 1S 0.00398 0.00165 0.00081 -0.00103 0.01913 47 1PX -0.00731 -0.01231 0.00021 -0.00814 -0.02929 48 1PY 0.00155 0.00442 0.00071 0.00359 0.00769 49 1PZ 0.00284 -0.01468 -0.00279 -0.01932 0.00436 50 15 H 1S -0.00211 -0.00299 0.00252 -0.00003 0.00466 51 16 H 1S -0.00134 0.00138 -0.00211 0.00187 -0.00785 52 17 C 1S 0.02148 0.00062 0.02710 -0.02163 -0.01962 53 1PX -0.02669 -0.08315 -0.03282 -0.05333 0.03009 54 1PY -0.01674 0.02463 -0.02307 0.03987 0.00327 55 1PZ -0.00976 -0.12355 -0.01293 -0.10194 -0.01377 56 18 H 1S -0.00658 0.00169 -0.00870 0.01092 0.05559 57 19 H 1S 0.00415 0.00093 0.00377 -0.00495 -0.01968 6 7 8 9 10 6 1PX 1.05073 7 1PY -0.02978 1.06548 8 1PZ 0.03925 0.03323 1.07220 9 3 C 1S 0.00864 0.01435 0.02303 1.12373 10 1PX -0.15811 -0.02299 -0.16512 0.03225 0.88462 11 1PY 0.04704 0.00366 0.07638 -0.05474 0.00792 12 1PZ -0.10697 -0.00193 -0.13707 -0.03178 -0.08043 13 4 C 1S -0.00314 0.01384 0.00326 0.30513 -0.28037 14 1PX -0.04042 -0.01186 -0.04988 0.27574 0.26475 15 1PY 0.00886 0.03056 -0.01474 0.04072 -0.08393 16 1PZ -0.03544 0.01423 -0.02905 -0.42453 0.66950 17 5 H 1S 0.00318 0.02145 -0.00657 0.03971 -0.02070 18 6 H 1S -0.00322 -0.05030 0.03437 -0.01668 0.00568 19 7 H 1S -0.00186 -0.00270 -0.00566 0.57088 0.16630 20 8 H 1S -0.30266 0.67960 0.28913 0.00986 -0.00960 21 9 S 1S -0.04380 -0.01211 -0.05476 0.01405 -0.06418 22 1PX -0.06595 -0.01437 -0.12071 0.00206 -0.00807 23 1PY -0.04132 0.01408 -0.05618 -0.02313 -0.01548 24 1PZ -0.18559 -0.02993 -0.23015 -0.02671 0.06385 25 1D 0 -0.01466 -0.00657 -0.00763 0.00228 -0.00623 26 1D+1 -0.03578 -0.00830 -0.04939 -0.00262 -0.00642 27 1D-1 -0.00161 0.00670 -0.00409 -0.00020 0.03260 28 1D+2 -0.00353 -0.00423 -0.01784 -0.00192 -0.00165 29 1D-2 -0.01245 -0.00006 -0.01931 -0.00059 -0.01730 30 10 O 1S 0.00368 -0.00079 -0.00512 0.00115 0.00253 31 1PX 0.04706 0.00557 0.04315 0.00109 0.01400 32 1PY 0.00618 -0.00801 0.01352 0.00792 0.00967 33 1PZ 0.07862 0.00996 0.10539 0.00980 -0.03286 34 11 O 1S -0.02535 0.00146 -0.02767 -0.00544 -0.04383 35 1PX -0.01196 -0.00883 -0.00548 0.04680 -0.16168 36 1PY 0.01353 0.00606 0.02496 -0.03002 0.10573 37 1PZ 0.03130 0.00735 0.03935 0.03516 -0.15166 38 12 C 1S -0.02007 0.00611 0.02271 0.26543 0.24208 39 1PX 0.01126 0.00779 -0.00826 -0.26723 -0.07173 40 1PY -0.03356 0.01241 0.02401 -0.37361 -0.34983 41 1PZ -0.01036 -0.00407 0.00817 0.07167 0.14873 42 13 C 1S 0.37741 0.02409 -0.29231 -0.01089 -0.01433 43 1PX -0.33838 -0.04434 0.44574 -0.00621 0.00454 44 1PY -0.05703 0.08394 0.03532 0.01405 0.02512 45 1PZ 0.43490 0.03038 -0.06564 0.00671 0.00392 46 14 C 1S 0.03052 0.00035 -0.01532 -0.01933 -0.00589 47 1PX -0.01875 0.00086 0.04459 0.01793 0.01840 48 1PY -0.00334 -0.00020 -0.01662 0.02589 -0.00821 49 1PZ 0.05102 0.00706 0.03443 -0.00805 0.02626 50 15 H 1S 0.00324 -0.00116 -0.00677 0.05606 0.03785 51 16 H 1S -0.01059 0.00128 0.01006 -0.02001 -0.00966 52 17 C 1S -0.00495 -0.01350 0.00762 0.01937 0.02113 53 1PX 0.00077 0.00003 -0.04224 -0.01151 0.02363 54 1PY 0.01865 -0.00322 -0.01379 -0.02589 -0.03815 55 1PZ -0.02706 0.00331 -0.02026 0.00031 0.05306 56 18 H 1S 0.05762 0.01125 -0.04623 0.00463 0.00060 57 19 H 1S -0.01927 -0.00052 0.01283 -0.00757 -0.00639 11 12 13 14 15 11 1PY 1.00373 12 1PZ 0.07230 0.92341 13 4 C 1S -0.01992 0.41096 1.10440 14 1PX -0.17233 0.68207 -0.01814 1.10384 15 1PY 0.13934 -0.02717 -0.06489 0.02263 1.06015 16 1PZ -0.08906 -0.10975 0.03190 0.06055 -0.03645 17 5 H 1S -0.00613 0.05581 -0.01870 0.00328 -0.02012 18 6 H 1S -0.01006 -0.00564 0.57339 -0.31084 -0.68830 19 7 H 1S -0.64396 -0.43915 -0.01997 -0.01488 -0.00323 20 8 H 1S 0.00672 -0.00491 0.04656 -0.01739 0.06003 21 9 S 1S 0.02818 -0.05304 -0.00135 0.00407 -0.00035 22 1PX -0.00018 -0.00197 0.00252 0.04944 -0.00495 23 1PY 0.00552 0.00187 -0.00316 0.07636 -0.01745 24 1PZ -0.02334 0.04961 -0.00491 0.11725 -0.01338 25 1D 0 0.00454 -0.00475 0.00230 -0.01317 0.00330 26 1D+1 0.00655 -0.00558 -0.00315 0.02250 -0.00328 27 1D-1 -0.01603 0.02373 0.00159 -0.01172 0.00189 28 1D+2 -0.00161 0.00069 0.00178 0.01412 -0.00238 29 1D-2 0.01040 -0.01192 0.00024 0.01028 -0.00198 30 10 O 1S -0.00205 0.00298 0.00141 0.00083 0.00060 31 1PX -0.00731 0.01275 0.00309 -0.01826 0.00363 32 1PY -0.00399 0.00233 0.00088 -0.04333 0.00813 33 1PZ 0.01321 -0.02566 0.00057 -0.06831 0.00811 34 11 O 1S 0.02356 -0.03206 -0.00195 0.06008 -0.01017 35 1PX 0.08444 -0.14839 0.00308 0.04050 -0.00755 36 1PY -0.03480 0.08520 0.00048 -0.01022 0.00137 37 1PZ 0.07024 -0.10433 -0.01321 0.02758 -0.00732 38 12 C 1S 0.40338 -0.08317 -0.00389 -0.01975 -0.01108 39 1PX -0.38467 0.14156 0.00490 0.01694 0.00559 40 1PY -0.41011 0.08325 0.00719 0.01944 0.01627 41 1PZ 0.07034 0.14652 -0.00004 0.01458 0.00958 42 13 C 1S -0.02316 -0.00359 -0.02131 -0.00283 -0.01709 43 1PX -0.02302 -0.00022 0.00979 -0.01204 0.01794 44 1PY 0.02297 0.00097 0.01160 -0.00194 0.00527 45 1PZ 0.01780 0.00203 -0.00853 -0.04742 -0.00255 46 14 C 1S -0.00312 0.01304 0.02019 0.00508 0.00498 47 1PX 0.01936 0.00103 -0.03454 -0.08305 0.00518 48 1PY 0.01565 -0.00948 0.00209 0.03549 -0.00321 49 1PZ -0.03231 0.02027 -0.01198 -0.13299 0.01695 50 15 H 1S 0.06129 -0.02100 -0.00698 -0.00253 -0.00397 51 16 H 1S -0.02133 0.00438 0.00463 0.00253 0.00291 52 17 C 1S 0.02669 -0.00054 0.00310 0.00058 0.00032 53 1PX -0.02330 0.02211 -0.00365 0.01267 -0.00193 54 1PY -0.02999 -0.00394 -0.00594 -0.00339 -0.00302 55 1PZ -0.00893 0.03101 -0.00096 0.02128 -0.00174 56 18 H 1S 0.00731 -0.00218 -0.00198 -0.00373 -0.00200 57 19 H 1S -0.01206 0.00083 -0.00101 0.00359 -0.00039 16 17 18 19 20 16 1PZ 1.04918 17 5 H 1S -0.01468 0.85304 18 6 H 1S 0.24071 -0.01193 0.83244 19 7 H 1S 0.01892 -0.01442 -0.01285 0.85287 20 8 H 1S 0.03004 -0.01454 -0.01047 0.00993 0.83266 21 9 S 1S 0.00458 0.00594 0.00610 0.00614 0.00123 22 1PX 0.03587 0.00484 0.00148 0.00594 0.00075 23 1PY 0.05798 0.00386 -0.00167 -0.02092 0.00958 24 1PZ 0.11379 0.01014 0.00347 -0.00678 0.01273 25 1D 0 -0.01274 -0.00102 -0.00020 -0.00141 -0.00027 26 1D+1 0.02336 0.00061 0.00164 -0.00392 -0.00157 27 1D-1 -0.01343 -0.00045 -0.00247 0.00470 0.00667 28 1D+2 0.00817 0.00019 -0.00045 -0.00022 -0.00314 29 1D-2 0.00805 0.00144 0.00078 -0.00566 -0.00139 30 10 O 1S -0.00190 0.00021 -0.00058 0.00156 -0.00019 31 1PX -0.02250 -0.00232 -0.00259 0.00189 -0.00141 32 1PY -0.03063 -0.00308 0.00030 0.00723 -0.00335 33 1PZ -0.06198 -0.00046 -0.00005 0.00238 -0.00303 34 11 O 1S 0.04548 0.00298 0.00358 -0.00197 0.00315 35 1PX 0.02869 0.00236 0.00824 0.00911 -0.00774 36 1PY -0.00637 -0.00091 -0.00542 -0.00816 0.00970 37 1PZ 0.02506 0.00525 0.01221 -0.00057 -0.00010 38 12 C 1S 0.01284 0.00472 0.04769 -0.02094 0.04012 39 1PX -0.01833 -0.00319 -0.04475 0.02106 -0.01874 40 1PY -0.02147 -0.00354 -0.05532 0.02463 0.05101 41 1PZ 0.00790 0.00387 0.00640 -0.01604 0.02261 42 13 C 1S -0.00257 0.04814 0.00513 0.03920 -0.01319 43 1PX 0.01035 -0.06112 -0.00394 0.02255 0.01635 44 1PY -0.00976 -0.00735 -0.00303 -0.04958 0.01186 45 1PZ -0.04284 0.03477 0.00499 -0.02171 -0.00634 46 14 C 1S -0.03521 0.00473 -0.00538 -0.00939 -0.00644 47 1PX -0.00166 -0.00847 0.01137 0.01418 0.00973 48 1PY 0.02241 0.00158 0.00059 -0.00843 -0.00416 49 1PZ -0.08876 -0.00295 0.00156 0.01088 -0.00066 50 15 H 1S 0.01447 0.00067 0.01094 0.00257 -0.00326 51 16 H 1S -0.00593 -0.00060 -0.00402 0.01811 0.00961 52 17 C 1S -0.00048 -0.00677 0.00504 -0.00755 -0.00982 53 1PX 0.00989 0.01190 -0.00575 0.00350 0.00271 54 1PY -0.00347 0.00714 -0.00461 0.01053 0.00946 55 1PZ 0.01752 0.00353 -0.00295 0.00092 0.00356 56 18 H 1S -0.00411 0.01108 0.00079 -0.00335 0.00464 57 19 H 1S 0.00450 -0.00383 -0.00063 0.00975 0.01771 21 22 23 24 25 21 9 S 1S 1.88594 22 1PX 0.13356 0.79381 23 1PY 0.22327 0.06313 0.86492 24 1PZ -0.04956 -0.00669 -0.00364 0.79512 25 1D 0 0.07229 0.05874 0.08621 -0.00616 0.06122 26 1D+1 0.07676 0.05394 0.06666 -0.04013 0.01450 27 1D-1 -0.05501 -0.01709 -0.04702 -0.03922 -0.01177 28 1D+2 -0.06756 -0.10103 0.01152 0.02278 -0.03711 29 1D-2 0.13793 0.00964 0.08085 -0.00787 0.08244 30 10 O 1S 0.06540 -0.34747 0.02184 0.10547 -0.04943 31 1PX 0.15925 -0.58025 -0.01149 0.37314 -0.09846 32 1PY -0.11046 0.14366 0.53913 -0.07488 -0.06652 33 1PZ -0.03921 0.37634 -0.02243 0.50930 0.17619 34 11 O 1S 0.05215 0.15599 -0.29686 -0.07720 -0.04911 35 1PX -0.16287 0.26211 0.52133 0.17198 -0.01118 36 1PY 0.09362 0.38736 -0.36501 -0.24979 -0.12326 37 1PZ 0.06229 0.16249 -0.31433 0.53522 -0.16618 38 12 C 1S -0.00103 -0.00438 -0.01378 -0.01514 0.00197 39 1PX -0.00418 -0.00332 0.02394 0.02616 -0.00184 40 1PY -0.00227 0.01692 0.00965 0.00881 -0.00463 41 1PZ -0.00387 -0.00862 0.01057 0.01347 0.00048 42 13 C 1S -0.01099 0.02180 0.00014 0.01391 -0.00454 43 1PX 0.00335 -0.04404 -0.00935 -0.02866 0.00553 44 1PY 0.00299 -0.00523 0.00738 -0.00476 0.00075 45 1PZ -0.01132 -0.03294 -0.01436 -0.01009 0.00153 46 14 C 1S 0.00229 0.00397 0.00250 0.00251 -0.00073 47 1PX 0.00990 0.00405 0.01254 -0.01075 0.00093 48 1PY -0.00518 -0.00458 -0.00830 0.00148 0.00040 49 1PZ 0.02321 0.01922 0.03031 -0.00773 -0.00085 50 15 H 1S -0.00038 -0.00218 -0.00344 -0.00328 0.00083 51 16 H 1S 0.00007 0.00152 0.00119 0.00027 -0.00043 52 17 C 1S 0.00218 0.00235 0.00099 0.00207 0.00004 53 1PX 0.02144 0.00802 0.00699 0.03353 0.00642 54 1PY -0.01073 -0.00449 -0.00417 -0.01005 -0.00197 55 1PZ 0.03342 0.01192 0.01256 0.04516 0.00887 56 18 H 1S -0.00130 0.00199 -0.00051 0.00139 -0.00031 57 19 H 1S 0.00132 0.00163 0.00144 0.00091 0.00007 26 27 28 29 30 26 1D+1 0.09547 27 1D-1 -0.04791 0.04502 28 1D+2 -0.04534 0.00215 0.10778 29 1D-2 0.06518 -0.05836 -0.03563 0.17557 30 10 O 1S -0.06225 0.02047 0.08094 -0.05613 1.87390 31 1PX -0.24421 0.09551 0.20272 -0.20035 -0.24630 32 1PY -0.00753 0.11363 -0.12906 -0.31794 0.04474 33 1PZ -0.17054 0.05821 -0.14802 0.08181 0.07651 34 11 O 1S -0.04155 0.05093 -0.00982 -0.09749 0.04503 35 1PX -0.02833 -0.09962 0.27291 0.02396 0.05407 36 1PY -0.20258 0.14187 0.14027 -0.30803 0.09704 37 1PZ 0.12756 -0.11207 -0.04280 -0.14496 -0.00123 38 12 C 1S -0.00157 0.00311 -0.00405 0.00131 0.00093 39 1PX 0.00380 -0.00493 -0.00010 0.00044 -0.00305 40 1PY -0.00095 -0.00165 0.00850 -0.00132 0.00347 41 1PZ 0.00342 -0.00259 -0.00396 0.00129 -0.00288 42 13 C 1S 0.00127 0.00532 0.00756 -0.00024 0.00636 43 1PX -0.00765 -0.00889 -0.01248 -0.00250 -0.00905 44 1PY -0.00058 -0.00133 -0.00304 0.00139 -0.00169 45 1PZ -0.00411 -0.00087 -0.00391 -0.00504 -0.00440 46 14 C 1S 0.00062 -0.00137 0.00104 0.00001 0.00037 47 1PX -0.00041 -0.00532 0.00263 0.00210 -0.00015 48 1PY -0.00026 0.00317 -0.00169 -0.00097 -0.00018 49 1PZ 0.00083 -0.01257 0.00746 0.00330 0.00077 50 15 H 1S -0.00037 0.00106 -0.00080 -0.00005 -0.00011 51 16 H 1S -0.00008 -0.00040 0.00073 0.00002 0.00031 52 17 C 1S -0.00021 -0.00080 -0.00052 0.00004 0.00012 53 1PX 0.00949 -0.00384 -0.00323 0.00286 -0.00432 54 1PY -0.00222 0.00235 0.00212 -0.00124 0.00141 55 1PZ 0.01222 -0.00699 -0.00595 0.00435 -0.00633 56 18 H 1S 0.00033 0.00115 0.00100 -0.00023 0.00064 57 19 H 1S 0.00015 -0.00029 -0.00003 0.00022 0.00007 31 32 33 34 35 31 1PX 1.46730 32 1PY 0.09796 1.65575 33 1PZ 0.04625 -0.00822 1.61324 34 11 O 1S 0.06298 0.09311 -0.01298 1.88394 35 1PX 0.09500 -0.24440 -0.13776 0.11518 1.55890 36 1PY 0.13286 0.05480 0.00564 -0.18542 0.15792 37 1PZ -0.09683 0.13537 -0.24695 -0.08425 0.00473 38 12 C 1S 0.00444 0.00692 0.00672 -0.00881 -0.00985 39 1PX -0.00677 -0.00748 -0.01055 0.01114 -0.01858 40 1PY 0.00421 -0.00879 -0.00961 0.00176 0.00821 41 1PZ -0.00317 0.00074 -0.00379 0.00667 -0.02924 42 13 C 1S 0.01072 -0.00259 -0.01473 -0.00198 -0.01778 43 1PX -0.00537 0.00619 0.02578 0.00147 0.01850 44 1PY -0.00438 -0.00199 0.00361 0.00165 0.00351 45 1PZ 0.00669 0.00467 0.00937 0.00067 0.00059 46 14 C 1S -0.00053 -0.00169 -0.00156 0.00297 0.00655 47 1PX -0.00432 -0.00735 0.00595 0.00435 0.02697 48 1PY 0.00223 0.00467 -0.00073 -0.00387 -0.01368 49 1PZ -0.00939 -0.01812 0.00376 0.01708 0.06520 50 15 H 1S 0.00051 0.00198 0.00195 -0.00173 -0.00195 51 16 H 1S 0.00047 -0.00096 -0.00074 0.00065 0.00178 52 17 C 1S -0.00055 -0.00090 -0.00048 0.00095 0.00176 53 1PX -0.02448 0.00245 -0.01133 0.00535 0.02355 54 1PY 0.00816 -0.00001 0.00236 -0.00271 -0.01031 55 1PZ -0.03501 0.00240 -0.01385 0.00866 0.03600 56 18 H 1S 0.00127 0.00015 -0.00187 -0.00050 -0.00221 57 19 H 1S -0.00053 -0.00017 -0.00031 0.00007 0.00031 36 37 38 39 40 36 1PY 1.58148 37 1PZ -0.03549 1.58602 38 12 C 1S -0.00695 -0.01043 1.09786 39 1PX -0.00608 0.00618 -0.01645 0.96282 40 1PY 0.00722 0.00463 0.00218 -0.00173 0.96368 41 1PZ -0.01361 0.00375 0.01128 0.00191 -0.00457 42 13 C 1S -0.00146 -0.01699 0.27396 -0.15374 0.40255 43 1PX -0.00503 0.01891 0.16260 0.04906 0.21109 44 1PY -0.00064 0.00591 -0.40059 0.19258 -0.45171 45 1PZ 0.00117 0.00028 -0.18911 0.16177 -0.28460 46 14 C 1S -0.00023 0.00680 0.33105 0.42185 -0.02759 47 1PX 0.00091 0.01469 -0.44305 -0.19706 -0.03997 48 1PY -0.00003 -0.00911 0.03845 -0.03736 0.16086 49 1PZ 0.00267 0.04039 0.27204 0.66208 -0.15178 50 15 H 1S 0.00032 -0.00340 -0.00671 -0.00646 0.01456 51 16 H 1S -0.00022 0.00093 -0.00872 -0.01322 -0.01443 52 17 C 1S 0.00011 0.00305 -0.01237 0.00264 -0.01634 53 1PX 0.00193 -0.00148 -0.00763 0.00554 0.00457 54 1PY -0.00050 -0.00451 0.02731 -0.01883 0.02796 55 1PZ 0.00258 0.00310 0.00781 -0.00251 0.00568 56 18 H 1S 0.00079 -0.00303 -0.01738 0.00777 -0.02148 57 19 H 1S -0.00038 -0.00001 0.05365 -0.02317 0.06725 41 42 43 44 45 41 1PZ 0.96618 42 13 C 1S 0.18910 1.08675 43 1PX 0.17390 0.00133 0.93753 44 1PY -0.27109 -0.01189 0.00280 0.94726 45 1PZ 0.07223 -0.00551 0.00736 -0.00063 0.94073 46 14 C 1S -0.26231 -0.01187 -0.00809 0.01084 0.00626 47 1PX 0.66666 0.01391 0.00806 -0.02409 -0.00354 48 1PY -0.16388 -0.02288 -0.00198 0.02302 0.00241 49 1PZ 0.50405 -0.01041 0.00575 0.01177 0.01533 50 15 H 1S 0.00943 -0.01755 -0.00895 0.02056 0.01002 51 16 H 1S 0.00257 0.05377 0.02857 -0.06376 -0.03177 52 17 C 1S -0.00473 0.33152 0.21697 0.44013 -0.08150 53 1PX 0.00465 -0.22509 0.26494 -0.35230 0.42211 54 1PY 0.01928 -0.46474 -0.35442 -0.42425 0.00707 55 1PZ 0.00981 0.08029 0.41855 0.00400 0.62378 56 18 H 1S -0.00922 -0.00796 0.01018 -0.01598 -0.00732 57 19 H 1S 0.02907 -0.00778 -0.01543 -0.00035 0.01404 46 47 48 49 50 46 14 C 1S 1.12358 47 1PX 0.05484 1.03965 48 1PY -0.00477 0.02088 1.14811 49 1PZ -0.03544 -0.00063 0.01759 1.02522 50 15 H 1S 0.55507 0.47236 0.64490 -0.12326 0.84094 51 16 H 1S 0.55669 0.24274 -0.70519 -0.31245 0.00407 52 17 C 1S -0.01932 -0.00406 -0.01743 0.00243 0.00126 53 1PX -0.01776 -0.08709 0.01638 -0.13146 0.00639 54 1PY 0.00568 0.01381 -0.01021 0.03409 -0.01045 55 1PZ 0.00533 -0.09218 0.05324 -0.18715 -0.00405 56 18 H 1S 0.00073 -0.00348 0.01154 0.00312 0.03938 57 19 H 1S 0.00703 0.00248 0.00544 -0.00258 -0.00172 51 52 53 54 55 51 16 H 1S 0.84161 52 17 C 1S 0.00672 1.12155 53 1PX 0.00697 0.02543 1.10900 54 1PY 0.00064 0.05724 -0.03871 1.06243 55 1PZ -0.00170 -0.01275 -0.03192 0.02508 1.10184 56 18 H 1S -0.00149 0.55556 0.65762 0.07188 -0.46397 57 19 H 1S 0.00617 0.55664 -0.28988 0.67276 0.34155 56 57 56 18 H 1S 0.83848 57 19 H 1S 0.00744 0.83967 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11080 2 1PX 0.00000 0.98348 3 1PY 0.00000 0.00000 0.95906 4 1PZ 0.00000 0.00000 0.00000 0.97496 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11897 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.05073 7 1PY 0.00000 1.06548 8 1PZ 0.00000 0.00000 1.07220 9 3 C 1S 0.00000 0.00000 0.00000 1.12373 10 1PX 0.00000 0.00000 0.00000 0.00000 0.88462 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.00373 12 1PZ 0.00000 0.92341 13 4 C 1S 0.00000 0.00000 1.10440 14 1PX 0.00000 0.00000 0.00000 1.10384 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06015 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04918 17 5 H 1S 0.00000 0.85304 18 6 H 1S 0.00000 0.00000 0.83244 19 7 H 1S 0.00000 0.00000 0.00000 0.85287 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.83266 21 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 S 1S 1.88594 22 1PX 0.00000 0.79381 23 1PY 0.00000 0.00000 0.86492 24 1PZ 0.00000 0.00000 0.00000 0.79512 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.06122 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1D+1 0.09547 27 1D-1 0.00000 0.04502 28 1D+2 0.00000 0.00000 0.10778 29 1D-2 0.00000 0.00000 0.00000 0.17557 30 10 O 1S 0.00000 0.00000 0.00000 0.00000 1.87390 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PX 1.46730 32 1PY 0.00000 1.65575 33 1PZ 0.00000 0.00000 1.61324 34 11 O 1S 0.00000 0.00000 0.00000 1.88394 35 1PX 0.00000 0.00000 0.00000 0.00000 1.55890 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PY 1.58148 37 1PZ 0.00000 1.58602 38 12 C 1S 0.00000 0.00000 1.09786 39 1PX 0.00000 0.00000 0.00000 0.96282 40 1PY 0.00000 0.00000 0.00000 0.00000 0.96368 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.96618 42 13 C 1S 0.00000 1.08675 43 1PX 0.00000 0.00000 0.93753 44 1PY 0.00000 0.00000 0.00000 0.94726 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.94073 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12358 47 1PX 0.00000 1.03965 48 1PY 0.00000 0.00000 1.14811 49 1PZ 0.00000 0.00000 0.00000 1.02522 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84094 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84161 52 17 C 1S 0.00000 1.12155 53 1PX 0.00000 0.00000 1.10900 54 1PY 0.00000 0.00000 0.00000 1.06243 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10184 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83848 57 19 H 1S 0.00000 0.83967 Gross orbital populations: 1 1 1 C 1S 1.11080 2 1PX 0.98348 3 1PY 0.95906 4 1PZ 0.97496 5 2 C 1S 1.11897 6 1PX 1.05073 7 1PY 1.06548 8 1PZ 1.07220 9 3 C 1S 1.12373 10 1PX 0.88462 11 1PY 1.00373 12 1PZ 0.92341 13 4 C 1S 1.10440 14 1PX 1.10384 15 1PY 1.06015 16 1PZ 1.04918 17 5 H 1S 0.85304 18 6 H 1S 0.83244 19 7 H 1S 0.85287 20 8 H 1S 0.83266 21 9 S 1S 1.88594 22 1PX 0.79381 23 1PY 0.86492 24 1PZ 0.79512 25 1D 0 0.06122 26 1D+1 0.09547 27 1D-1 0.04502 28 1D+2 0.10778 29 1D-2 0.17557 30 10 O 1S 1.87390 31 1PX 1.46730 32 1PY 1.65575 33 1PZ 1.61324 34 11 O 1S 1.88394 35 1PX 1.55890 36 1PY 1.58148 37 1PZ 1.58602 38 12 C 1S 1.09786 39 1PX 0.96282 40 1PY 0.96368 41 1PZ 0.96618 42 13 C 1S 1.08675 43 1PX 0.93753 44 1PY 0.94726 45 1PZ 0.94073 46 14 C 1S 1.12358 47 1PX 1.03965 48 1PY 1.14811 49 1PZ 1.02522 50 15 H 1S 0.84094 51 16 H 1S 0.84161 52 17 C 1S 1.12155 53 1PX 1.10900 54 1PY 1.06243 55 1PZ 1.10184 56 18 H 1S 0.83848 57 19 H 1S 0.83967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.028303 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.307380 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.935484 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.317558 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853044 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832444 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 0.852869 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832664 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.824848 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.610191 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.610341 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.990530 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 3.912266 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.336555 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840937 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841609 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.394823 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838479 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 0.839675 Mulliken charges: 1 1 C -0.028303 2 C -0.307380 3 C 0.064516 4 C -0.317558 5 H 0.146956 6 H 0.167556 7 H 0.147131 8 H 0.167336 9 S 1.175152 10 O -0.610191 11 O -0.610341 12 C 0.009470 13 C 0.087734 14 C -0.336555 15 H 0.159063 16 H 0.158391 17 C -0.394823 18 H 0.161521 19 H 0.160325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.118653 2 C -0.140045 3 C 0.211647 4 C -0.150001 9 S 1.175152 10 O -0.610191 11 O -0.610341 12 C 0.009470 13 C 0.087734 14 C -0.019101 17 C -0.072977 APT charges: 1 1 C 0.208721 2 C -0.509183 3 C 0.243425 4 C -0.655473 5 H 0.165503 6 H 0.209852 7 H 0.156102 8 H 0.184644 9 S 1.266896 10 O -0.731335 11 O -0.571891 12 C -0.004343 13 C 0.185261 14 C -0.412398 15 H 0.165671 16 H 0.218031 17 C -0.508828 18 H 0.170342 19 H 0.218988 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.374224 2 C -0.324540 3 C 0.399527 4 C -0.445622 9 S 1.266896 10 O -0.731335 11 O -0.571891 12 C -0.004343 13 C 0.185261 14 C -0.028696 17 C -0.119499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0315 Y= 0.4289 Z= -0.0352 Tot= 2.0766 N-N= 3.466305236063D+02 E-N=-6.215077614463D+02 KE=-3.449818020125D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176306 -0.918164 2 O -1.110203 -1.011970 3 O -1.080812 -0.956266 4 O -1.016824 -1.024273 5 O -0.993686 -1.005259 6 O -0.903100 -0.911851 7 O -0.845692 -0.860754 8 O -0.772365 -0.774808 9 O -0.744758 -0.630089 10 O -0.719910 -0.717335 11 O -0.633785 -0.628161 12 O -0.609466 -0.580584 13 O -0.600245 -0.608622 14 O -0.581684 -0.482739 15 O -0.546667 -0.390407 16 O -0.543128 -0.443944 17 O -0.527856 -0.522679 18 O -0.524322 -0.453024 19 O -0.512745 -0.527317 20 O -0.492374 -0.480323 21 O -0.476833 -0.397643 22 O -0.454853 -0.439693 23 O -0.442959 -0.359147 24 O -0.436103 -0.370659 25 O -0.428866 -0.372923 26 O -0.403511 -0.398955 27 O -0.377980 -0.366011 28 O -0.349279 -0.266623 29 O -0.316308 -0.348868 30 V -0.031043 -0.305375 31 V -0.015433 -0.145834 32 V 0.014836 -0.139744 33 V 0.027909 -0.277447 34 V 0.045945 -0.217599 35 V 0.083613 -0.217736 36 V 0.101208 -0.059154 37 V 0.134823 -0.220852 38 V 0.136210 -0.222640 39 V 0.150136 -0.240026 40 V 0.164226 -0.190724 41 V 0.176715 -0.210404 42 V 0.189129 -0.231997 43 V 0.195533 -0.213962 44 V 0.204868 -0.191112 45 V 0.210425 -0.235044 46 V 0.212187 -0.246035 47 V 0.213915 -0.231566 48 V 0.218005 -0.231740 49 V 0.221809 -0.236127 50 V 0.223004 -0.239346 51 V 0.227791 -0.244236 52 V 0.234692 -0.246271 53 V 0.281081 -0.065417 54 V 0.290887 -0.126320 55 V 0.295686 -0.102083 56 V 0.302362 -0.108264 57 V 0.332894 -0.044354 Total kinetic energy from orbitals=-3.449818020125D+01 Exact polarizability: 112.363 -8.453 119.308 -27.610 4.397 74.830 Approx polarizability: 90.221 -12.472 97.268 -28.905 3.831 62.770 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 --- -232.2030 -33.7598 -29.2404 -8.7099 -0.0069 -0.0027 Low frequencies --- 0.0494 51.3272 76.2471 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 33.7965918 52.6788261 38.9359641 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 -- -232.2008 50.4677 76.0415 Red. masses -- 7.7754 3.8628 7.6690 Frc consts -- 0.2470 0.0058 0.0261 IR Inten -- 14.2249 0.2402 6.9874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.05 0.04 -0.05 -0.01 0.07 -0.15 0.09 2 6 0.21 0.00 0.29 0.04 -0.03 0.03 -0.03 -0.11 0.08 3 6 0.30 -0.13 0.30 -0.02 -0.01 -0.07 0.03 -0.04 -0.01 4 6 0.04 -0.03 0.00 -0.03 -0.04 -0.08 0.11 -0.11 0.05 5 1 -0.11 -0.03 -0.07 0.07 -0.06 0.02 0.13 -0.20 0.14 6 1 -0.16 0.02 -0.07 -0.07 -0.03 -0.14 0.19 -0.14 0.06 7 1 0.34 -0.11 0.30 -0.05 0.02 -0.13 0.05 -0.01 -0.04 8 1 0.23 0.02 0.27 0.08 -0.04 0.09 -0.07 -0.15 0.13 9 16 -0.11 -0.02 -0.13 -0.03 0.06 0.04 0.11 -0.01 0.00 10 8 -0.04 0.06 -0.01 -0.02 -0.03 0.09 0.11 0.42 -0.18 11 8 -0.21 0.10 -0.26 0.01 0.11 -0.05 -0.10 -0.18 0.14 12 6 0.05 -0.03 0.08 0.05 -0.03 0.04 -0.04 0.01 -0.01 13 6 0.04 -0.03 0.07 -0.02 -0.02 -0.06 -0.11 -0.02 -0.01 14 6 -0.01 0.04 -0.04 0.18 -0.08 0.26 -0.04 0.08 -0.02 15 1 -0.11 0.09 -0.18 0.24 -0.10 0.38 -0.08 0.12 -0.01 16 1 0.03 0.04 -0.01 0.23 -0.09 0.33 0.02 0.11 -0.02 17 6 -0.02 -0.01 -0.03 -0.15 0.02 -0.24 -0.27 0.04 -0.12 18 1 -0.10 0.00 -0.14 -0.22 0.03 -0.34 -0.34 0.12 -0.21 19 1 0.00 -0.01 -0.02 -0.20 0.03 -0.32 -0.33 0.02 -0.12 4 5 6 A A A Frequencies -- 126.3935 143.2739 193.1374 Red. masses -- 6.4027 12.0248 4.9732 Frc consts -- 0.0603 0.1454 0.1093 IR Inten -- 2.7802 5.8061 7.1123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.10 0.19 -0.04 0.13 0.12 0.04 0.14 2 6 -0.01 -0.03 0.12 0.12 -0.03 0.09 0.17 0.06 0.25 3 6 -0.07 -0.05 0.10 0.01 -0.01 -0.02 -0.22 0.11 -0.16 4 6 -0.10 -0.02 0.08 0.12 -0.03 0.06 -0.11 0.07 -0.07 5 1 -0.04 0.00 0.11 0.29 -0.05 0.22 0.24 0.02 0.25 6 1 -0.13 -0.01 0.07 0.15 -0.03 0.09 -0.17 0.08 -0.14 7 1 -0.06 -0.07 0.14 -0.08 0.01 -0.08 -0.29 0.15 -0.24 8 1 0.05 -0.02 0.17 0.17 -0.04 0.14 0.27 0.05 0.36 9 16 0.15 0.09 0.01 -0.12 0.08 0.15 0.03 -0.09 -0.05 10 8 0.11 -0.17 -0.01 -0.37 -0.10 -0.59 0.04 -0.06 -0.06 11 8 0.24 0.17 -0.08 0.08 0.19 0.16 -0.05 -0.13 -0.09 12 6 -0.09 -0.04 0.03 0.04 -0.03 -0.02 -0.09 0.07 -0.03 13 6 -0.07 -0.04 0.04 0.07 -0.04 0.01 0.03 0.07 0.07 14 6 -0.22 -0.02 -0.18 0.02 -0.06 -0.05 -0.04 0.00 0.06 15 1 -0.28 0.00 -0.32 0.05 -0.08 -0.06 0.08 -0.07 0.21 16 1 -0.28 -0.02 -0.24 -0.02 -0.07 -0.08 -0.12 0.00 0.00 17 6 -0.18 -0.01 -0.15 0.07 -0.04 -0.03 0.04 0.06 0.01 18 1 -0.26 -0.01 -0.26 0.04 -0.06 -0.08 -0.07 0.06 -0.14 19 1 -0.19 0.00 -0.19 0.11 -0.04 -0.01 0.14 0.06 0.11 7 8 9 A A A Frequencies -- 237.8424 284.6532 303.3310 Red. masses -- 4.8417 12.9300 13.7126 Frc consts -- 0.1614 0.6173 0.7434 IR Inten -- 6.4663 27.6240 99.9176 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.03 0.18 -0.07 -0.05 -0.08 0.03 0.06 0.01 2 6 -0.08 -0.03 -0.05 0.10 -0.03 0.09 -0.11 0.04 -0.12 3 6 -0.07 -0.01 -0.01 0.05 -0.01 -0.01 0.06 -0.06 0.07 4 6 0.20 -0.03 0.18 -0.05 -0.05 -0.07 0.09 0.02 0.05 5 1 0.37 -0.05 0.33 -0.20 -0.06 -0.20 0.09 0.04 0.06 6 1 0.37 -0.05 0.35 -0.15 -0.05 -0.20 0.11 0.04 0.15 7 1 -0.18 0.01 -0.08 0.07 0.01 -0.03 0.04 -0.07 0.07 8 1 -0.18 -0.05 -0.13 0.18 -0.05 0.21 -0.14 0.05 -0.16 9 16 -0.04 0.09 -0.18 0.07 0.30 -0.21 0.25 0.14 0.26 10 8 0.02 -0.04 0.07 0.01 -0.33 0.02 0.04 -0.23 -0.15 11 8 0.00 0.06 -0.05 -0.29 -0.21 0.46 -0.47 -0.12 -0.37 12 6 -0.09 -0.01 -0.06 0.07 -0.01 0.05 -0.11 0.00 -0.10 13 6 -0.09 -0.01 -0.06 0.08 -0.02 0.09 -0.11 0.03 -0.15 14 6 -0.01 -0.08 0.08 0.03 0.09 -0.04 0.01 0.00 0.10 15 1 0.03 -0.11 0.11 -0.01 0.13 0.01 -0.03 0.03 0.09 16 1 0.00 -0.11 0.16 0.04 0.14 -0.14 0.15 -0.03 0.28 17 6 -0.01 -0.02 0.11 0.00 -0.01 -0.07 0.01 0.00 0.06 18 1 0.03 0.00 0.18 -0.06 -0.01 -0.16 0.07 0.00 0.15 19 1 0.01 -0.05 0.19 0.01 0.01 -0.10 0.07 -0.02 0.16 10 11 12 A A A Frequencies -- 329.9466 398.4574 420.8606 Red. masses -- 2.5559 2.4802 2.8497 Frc consts -- 0.1639 0.2320 0.2974 IR Inten -- 0.9324 1.1837 1.1507 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.08 -0.07 -0.10 -0.05 0.00 -0.08 2 6 -0.04 0.00 0.02 -0.03 -0.01 0.06 0.08 0.01 0.09 3 6 -0.03 -0.04 -0.01 0.01 0.06 -0.04 0.06 -0.06 0.04 4 6 -0.01 -0.01 0.02 0.15 -0.06 0.05 -0.02 -0.03 -0.03 5 1 0.05 -0.02 0.07 -0.29 -0.14 -0.29 -0.10 -0.01 -0.12 6 1 0.00 -0.01 0.05 0.39 -0.12 0.18 0.01 -0.03 0.02 7 1 -0.04 -0.04 -0.01 0.05 0.10 -0.08 0.21 -0.11 0.17 8 1 -0.04 0.00 0.01 -0.12 -0.05 0.07 0.19 0.00 0.25 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 8 0.02 0.01 -0.01 -0.01 0.00 -0.03 0.07 0.02 0.09 12 6 -0.06 -0.03 0.01 -0.06 0.11 0.04 -0.15 0.04 -0.18 13 6 -0.07 -0.03 0.00 0.01 0.09 0.12 -0.12 0.06 -0.18 14 6 -0.01 0.24 0.06 -0.08 -0.08 0.03 -0.01 -0.03 0.07 15 1 -0.18 0.42 0.20 0.12 -0.25 0.07 -0.09 -0.01 -0.10 16 1 0.22 0.38 -0.01 -0.32 -0.16 -0.02 0.20 -0.13 0.45 17 6 0.15 -0.16 -0.11 0.09 0.02 -0.10 0.04 0.03 0.05 18 1 0.16 -0.41 -0.17 0.04 -0.20 -0.24 -0.11 0.07 -0.15 19 1 0.38 -0.04 -0.20 0.28 0.13 -0.19 0.32 -0.06 0.45 13 14 15 A A A Frequencies -- 445.3122 481.8223 549.3877 Red. masses -- 2.4952 4.3750 3.6273 Frc consts -- 0.2915 0.5984 0.6450 IR Inten -- 5.9168 0.6945 0.3672 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.07 0.04 -0.10 0.02 0.15 0.11 0.12 -0.11 2 6 -0.07 -0.02 -0.06 -0.16 0.02 0.13 -0.05 0.21 0.07 3 6 0.08 0.00 0.05 0.12 0.16 -0.03 0.10 -0.19 -0.11 4 6 -0.10 -0.08 -0.11 0.03 0.18 -0.09 0.10 0.08 -0.14 5 1 0.36 -0.07 0.25 0.00 -0.15 0.22 0.17 -0.05 -0.06 6 1 -0.34 -0.05 -0.33 0.01 0.11 -0.27 0.02 0.16 0.01 7 1 0.18 0.06 -0.01 0.11 0.10 0.05 0.17 -0.21 -0.04 8 1 -0.14 -0.08 0.01 -0.10 0.05 0.11 -0.01 0.20 0.12 9 16 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 10 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 11 8 0.00 0.00 0.02 0.00 -0.01 0.02 0.02 0.01 0.06 12 6 0.00 0.07 0.12 0.12 0.09 -0.10 -0.09 -0.07 0.04 13 6 -0.06 0.12 -0.03 -0.19 -0.09 0.02 -0.08 -0.04 0.05 14 6 -0.08 -0.04 0.02 0.13 -0.09 -0.09 -0.10 -0.03 0.05 15 1 -0.11 -0.09 -0.28 0.25 -0.23 -0.27 0.09 -0.11 0.39 16 1 -0.13 -0.16 0.21 0.00 -0.24 0.09 -0.29 0.06 -0.30 17 6 0.09 0.05 -0.03 -0.02 -0.19 0.00 -0.07 -0.06 0.04 18 1 0.24 -0.14 0.14 0.00 -0.43 -0.05 0.12 -0.11 0.30 19 1 0.11 0.15 -0.23 0.20 -0.09 -0.05 -0.27 -0.01 -0.22 16 17 18 A A A Frequencies -- 596.9241 599.9709 715.9571 Red. masses -- 1.2185 1.2447 3.1413 Frc consts -- 0.2558 0.2640 0.9487 IR Inten -- 1.4883 8.8184 2.3703 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 -0.01 -0.02 0.04 -0.01 0.00 -0.08 2 6 -0.05 0.03 -0.04 0.00 -0.05 -0.03 0.02 0.04 0.04 3 6 0.03 -0.03 -0.01 0.03 0.01 0.06 -0.04 0.04 0.00 4 6 0.00 0.02 -0.03 -0.05 -0.01 0.00 0.03 -0.04 0.05 5 1 0.06 0.00 0.01 0.06 0.02 0.11 -0.03 0.01 -0.09 6 1 -0.10 0.04 -0.08 -0.06 -0.03 -0.04 0.05 -0.04 0.07 7 1 0.00 -0.01 -0.04 0.16 -0.04 0.18 -0.28 0.17 -0.27 8 1 -0.19 0.03 -0.20 0.01 -0.04 -0.01 0.27 0.02 0.35 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 0.01 -0.01 -0.01 -0.01 12 6 0.01 -0.01 0.04 -0.02 0.03 -0.06 0.17 -0.05 0.24 13 6 0.03 -0.01 0.07 0.00 0.02 -0.03 -0.18 0.03 -0.23 14 6 -0.02 -0.01 0.00 0.02 0.00 0.00 0.01 0.01 -0.03 15 1 -0.03 0.00 -0.02 0.37 -0.15 0.58 0.07 -0.03 0.03 16 1 -0.03 -0.01 0.00 -0.31 0.12 -0.52 -0.22 0.08 -0.38 17 6 -0.01 -0.01 0.00 0.02 0.02 -0.01 0.00 -0.02 0.03 18 1 -0.42 0.09 -0.56 -0.02 0.02 -0.06 -0.05 0.00 -0.04 19 1 0.35 -0.10 0.49 0.07 0.01 0.06 0.23 -0.09 0.37 19 20 21 A A A Frequencies -- 790.1827 821.9777 839.4086 Red. masses -- 1.2083 5.4430 3.1955 Frc consts -- 0.4445 2.1667 1.3266 IR Inten -- 104.7396 0.0912 0.8901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.21 -0.02 0.25 0.06 0.02 -0.05 2 6 -0.02 0.00 -0.04 0.06 -0.22 -0.03 0.13 -0.05 -0.11 3 6 -0.01 0.02 -0.02 0.09 -0.10 -0.15 0.04 0.19 0.04 4 6 -0.05 0.02 -0.04 0.12 0.28 -0.12 0.05 0.02 0.00 5 1 0.36 0.02 0.32 -0.27 -0.13 0.14 -0.05 0.16 -0.14 6 1 0.45 -0.07 0.35 0.26 0.17 -0.16 -0.10 0.00 -0.28 7 1 0.35 -0.11 0.28 0.13 -0.19 0.01 0.17 0.25 -0.01 8 1 0.29 0.00 0.31 0.05 -0.12 -0.25 0.28 0.02 -0.10 9 16 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 -0.04 -0.03 0.00 0.01 0.01 0.01 0.00 0.00 12 6 0.02 0.01 0.04 -0.03 -0.08 0.16 -0.09 0.11 0.06 13 6 0.02 -0.02 0.03 0.04 0.05 -0.15 0.02 -0.16 -0.03 14 6 0.00 0.00 0.01 -0.14 -0.02 0.07 -0.14 0.07 0.10 15 1 -0.05 0.02 -0.09 -0.28 0.10 0.09 0.02 -0.10 -0.01 16 1 0.00 -0.01 0.04 -0.09 0.06 -0.05 -0.39 -0.11 0.23 17 6 0.00 -0.01 0.00 0.09 0.09 -0.04 -0.04 -0.19 -0.01 18 1 -0.07 0.02 -0.08 0.10 0.31 0.05 -0.06 0.07 0.06 19 1 0.01 -0.02 0.04 -0.01 -0.01 0.12 -0.32 -0.35 0.14 22 23 24 A A A Frequencies -- 897.4110 913.4432 946.3188 Red. masses -- 1.9129 1.9064 1.5940 Frc consts -- 0.9077 0.9372 0.8410 IR Inten -- 5.4159 4.3660 4.9260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.10 -0.01 0.04 -0.02 0.02 0.03 2 6 -0.06 0.00 -0.05 0.06 0.02 0.07 0.03 -0.03 -0.03 3 6 0.01 -0.02 0.00 -0.06 0.02 -0.04 0.01 -0.14 -0.02 4 6 0.10 0.03 0.08 -0.04 -0.01 -0.01 -0.03 0.01 0.00 5 1 -0.04 -0.03 -0.03 -0.36 0.00 -0.37 -0.05 0.10 0.01 6 1 -0.52 0.11 -0.42 0.06 -0.02 0.09 -0.03 0.08 0.21 7 1 -0.04 -0.07 0.05 0.44 -0.16 0.38 -0.24 -0.08 -0.16 8 1 0.41 -0.03 0.52 -0.37 0.00 -0.36 0.10 0.00 -0.01 9 16 0.00 0.04 0.00 0.01 0.05 0.00 0.00 0.01 0.00 10 8 -0.10 0.03 0.03 -0.10 0.02 0.03 -0.03 0.01 0.01 11 8 0.08 -0.12 -0.06 0.07 -0.11 -0.05 0.02 -0.03 -0.01 12 6 -0.02 -0.02 -0.02 0.03 0.00 0.03 0.01 0.04 -0.01 13 6 0.02 0.01 0.04 -0.04 0.00 -0.04 0.00 0.00 0.01 14 6 -0.01 -0.02 0.00 0.02 0.00 -0.01 0.04 0.14 0.01 15 1 -0.06 0.04 0.06 0.01 -0.01 -0.06 0.46 -0.33 -0.33 16 1 0.08 0.03 -0.02 -0.02 0.00 -0.04 -0.48 -0.22 0.24 17 6 0.00 0.02 0.01 -0.01 -0.01 0.00 -0.02 0.01 0.01 18 1 -0.03 -0.03 -0.06 0.05 -0.05 0.08 -0.01 -0.11 -0.01 19 1 0.04 0.07 -0.06 0.02 -0.01 0.03 0.07 0.06 -0.05 25 26 27 A A A Frequencies -- 950.8534 975.2593 983.8200 Red. masses -- 1.6069 1.8574 1.5957 Frc consts -- 0.8560 1.0408 0.9100 IR Inten -- 4.0859 21.0148 21.7106 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.06 -0.01 0.05 -0.10 0.00 -0.10 2 6 0.08 -0.07 -0.09 -0.08 0.01 -0.03 0.07 -0.01 0.05 3 6 -0.01 0.01 -0.01 -0.10 -0.02 -0.07 -0.07 0.00 -0.05 4 6 0.00 0.04 -0.01 0.03 -0.01 0.04 0.09 -0.02 0.07 5 1 -0.13 0.18 -0.15 -0.30 -0.06 -0.28 0.45 0.03 0.41 6 1 0.03 0.04 0.04 -0.21 0.05 -0.09 -0.35 0.06 -0.26 7 1 0.07 -0.03 0.07 0.42 -0.24 0.45 0.25 -0.14 0.26 8 1 0.20 -0.03 -0.01 0.18 -0.03 0.34 -0.24 0.02 -0.34 9 16 0.00 -0.01 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 10 8 0.03 -0.01 -0.01 0.10 -0.02 -0.03 0.02 0.00 -0.01 11 8 -0.02 0.03 0.01 -0.07 0.09 0.03 -0.01 0.01 0.00 12 6 0.00 -0.01 0.01 0.03 0.00 0.02 0.01 -0.01 0.02 13 6 -0.03 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 -0.01 14 6 -0.01 -0.03 0.00 0.03 0.04 0.00 0.01 0.03 0.00 15 1 -0.11 0.07 0.05 0.11 -0.08 -0.20 0.06 -0.05 -0.10 16 1 0.08 0.04 -0.05 -0.12 -0.05 0.03 -0.10 -0.03 0.02 17 6 -0.12 0.04 0.09 0.04 0.00 -0.01 -0.03 0.01 0.01 18 1 -0.07 -0.67 -0.08 -0.03 0.18 -0.05 0.03 -0.13 0.05 19 1 0.41 0.33 -0.23 -0.10 -0.06 0.03 0.11 0.05 0.01 28 29 30 A A A Frequencies -- 1026.8495 1038.1378 1125.1932 Red. masses -- 1.3832 1.3604 1.6666 Frc consts -- 0.8593 0.8638 1.2432 IR Inten -- 37.8202 133.6537 12.8698 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 0.07 -0.06 -0.12 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 0.00 0.01 0.00 0.01 0.00 0.04 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.15 -0.01 5 1 -0.02 0.00 -0.02 0.01 0.00 0.01 0.11 -0.22 -0.08 6 1 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.07 0.23 0.18 7 1 -0.03 0.00 -0.01 -0.05 0.01 -0.03 -0.46 -0.26 0.32 8 1 0.05 0.00 0.07 -0.03 0.00 -0.03 -0.40 -0.38 0.27 9 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 -0.02 -0.03 0.01 -0.05 0.00 -0.03 0.00 13 6 0.03 -0.01 0.05 -0.01 0.00 -0.02 -0.03 0.02 0.02 14 6 0.03 -0.01 0.05 0.08 -0.03 0.13 0.00 0.01 0.00 15 1 -0.12 0.05 -0.21 -0.33 0.14 -0.54 0.01 -0.01 0.00 16 1 -0.12 0.05 -0.21 -0.32 0.13 -0.54 -0.04 -0.02 0.02 17 6 -0.09 0.02 -0.13 0.03 -0.01 0.05 0.01 -0.01 -0.01 18 1 0.38 -0.08 0.52 -0.14 0.03 -0.20 0.01 0.03 0.01 19 1 0.37 -0.11 0.52 -0.15 0.04 -0.20 -0.06 -0.05 0.03 31 32 33 A A A Frequencies -- 1152.7619 1186.2046 1193.7356 Red. masses -- 1.4348 1.0714 17.2803 Frc consts -- 1.1233 0.8882 14.5083 IR Inten -- 15.9759 2.9998 212.4276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.03 -0.01 2 6 0.04 -0.06 -0.02 0.02 0.01 -0.01 -0.01 -0.03 -0.02 3 6 0.01 -0.07 -0.05 0.02 0.00 -0.02 -0.08 0.04 -0.02 4 6 0.00 0.00 0.02 0.00 -0.01 0.00 0.04 -0.01 -0.02 5 1 -0.01 0.51 0.04 -0.03 0.68 0.03 0.02 0.13 0.01 6 1 -0.32 0.28 0.40 0.31 -0.30 -0.44 -0.07 0.06 0.07 7 1 0.27 0.16 -0.25 -0.17 -0.16 0.13 0.10 -0.02 0.12 8 1 -0.15 -0.19 0.13 -0.17 -0.13 0.15 -0.11 -0.17 0.25 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.41 -0.21 -0.15 10 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.62 0.09 0.19 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.33 0.13 12 6 0.02 0.10 0.01 0.00 -0.04 0.00 0.01 -0.01 0.01 13 6 -0.07 0.03 0.05 -0.04 0.03 0.03 0.00 0.00 0.00 14 6 0.01 -0.05 -0.02 0.01 0.01 0.00 0.01 0.01 0.00 15 1 -0.07 0.06 0.05 0.03 -0.02 -0.02 0.02 -0.01 -0.05 16 1 0.20 0.08 -0.10 -0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.02 -0.04 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.00 18 1 0.00 0.09 0.01 0.00 0.05 0.01 0.00 -0.03 -0.01 19 1 -0.15 -0.14 0.08 -0.04 -0.03 0.02 0.00 -0.01 0.03 34 35 36 A A A Frequencies -- 1252.5446 1308.1775 1329.4503 Red. masses -- 1.3735 1.3076 1.2136 Frc consts -- 1.2696 1.3184 1.2637 IR Inten -- 0.2901 13.3726 23.3948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.01 -0.05 0.00 -0.02 0.02 0.03 2 6 0.02 -0.02 -0.01 -0.06 -0.01 0.05 -0.01 0.03 0.00 3 6 0.00 -0.03 -0.02 0.04 0.08 -0.02 0.01 -0.02 -0.02 4 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 -0.04 0.00 5 1 0.01 -0.05 -0.01 -0.02 0.41 0.01 -0.02 -0.01 0.03 6 1 -0.01 -0.02 0.00 -0.21 0.20 0.32 -0.03 -0.01 0.04 7 1 -0.42 -0.37 0.32 -0.12 -0.08 0.12 -0.11 -0.12 0.09 8 1 0.45 0.34 -0.39 0.10 0.11 -0.09 -0.13 -0.07 0.11 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 -0.02 0.04 0.06 -0.01 13 6 -0.08 0.04 0.06 0.02 -0.04 -0.02 0.06 0.00 -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 -0.19 0.19 0.16 -0.31 0.32 0.26 16 1 0.13 0.06 -0.06 -0.32 -0.19 0.14 -0.34 -0.22 0.15 17 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.01 0.03 0.00 18 1 0.00 0.09 0.02 -0.01 0.34 0.07 0.02 -0.50 -0.12 19 1 -0.10 -0.09 0.06 0.31 0.21 -0.19 -0.32 -0.20 0.20 37 38 39 A A A Frequencies -- 1346.3620 1374.8363 1419.9336 Red. masses -- 1.4107 2.2106 4.4072 Frc consts -- 1.5066 2.4619 5.2354 IR Inten -- 3.1201 24.7714 31.9227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.04 0.05 0.05 -0.11 0.21 0.14 2 6 0.06 0.00 -0.04 -0.01 0.05 0.00 0.17 0.04 -0.16 3 6 -0.04 -0.08 0.01 0.02 -0.03 -0.04 0.09 0.15 -0.08 4 6 -0.03 0.03 0.05 0.01 -0.07 -0.02 0.05 -0.24 -0.08 5 1 0.02 -0.29 -0.02 -0.03 -0.04 0.04 -0.05 -0.48 0.08 6 1 0.16 -0.16 -0.24 -0.03 -0.03 0.03 -0.21 0.06 0.30 7 1 0.13 0.08 -0.12 -0.30 -0.27 0.21 -0.19 -0.18 0.21 8 1 -0.09 -0.10 0.07 -0.34 -0.23 0.29 -0.22 -0.23 0.25 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 -0.01 0.00 12 6 0.04 0.06 -0.01 0.01 0.19 0.04 -0.02 -0.17 -0.02 13 6 -0.05 -0.01 0.04 0.13 -0.11 -0.11 -0.14 0.09 0.12 14 6 0.05 -0.02 -0.03 -0.06 -0.03 0.03 0.00 0.02 0.00 15 1 -0.27 0.31 0.24 0.07 -0.13 -0.08 0.05 -0.06 -0.05 16 1 -0.30 -0.22 0.13 0.32 0.23 -0.13 -0.04 -0.04 0.02 17 6 -0.02 -0.06 0.00 -0.05 -0.05 0.03 0.01 -0.03 -0.01 18 1 -0.03 0.42 0.10 -0.04 0.18 0.06 -0.02 0.16 0.04 19 1 0.28 0.15 -0.18 0.34 0.18 -0.20 -0.02 -0.03 0.01 40 41 42 A A A Frequencies -- 1570.7038 1665.9594 1758.9905 Red. masses -- 9.9907 9.1496 9.9171 Frc consts -- 14.5222 14.9617 18.0784 IR Inten -- 149.7539 30.2632 4.7817 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.42 -0.06 0.13 0.42 -0.16 -0.01 -0.02 0.00 2 6 -0.17 -0.35 0.11 -0.19 -0.37 0.18 -0.05 -0.01 0.04 3 6 -0.34 -0.05 0.32 0.25 0.07 -0.29 0.00 -0.02 -0.01 4 6 0.28 -0.10 -0.39 -0.23 -0.04 0.31 -0.02 0.01 0.03 5 1 0.11 0.22 -0.06 0.13 -0.24 -0.12 -0.01 0.00 0.03 6 1 0.18 0.06 -0.13 0.07 -0.26 -0.16 0.00 -0.02 0.01 7 1 -0.03 0.14 0.13 -0.02 -0.16 -0.04 0.07 0.01 -0.05 8 1 0.10 -0.12 -0.02 0.11 -0.11 -0.09 0.08 0.09 -0.06 9 16 -0.01 0.02 0.01 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 0.05 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.04 0.00 0.03 -0.04 -0.02 0.30 -0.09 -0.20 13 6 0.03 0.03 0.00 0.01 -0.05 -0.02 0.24 0.55 -0.07 14 6 0.03 0.00 -0.02 -0.06 0.00 0.04 -0.24 0.03 0.15 15 1 -0.01 0.04 0.03 -0.03 -0.05 -0.01 -0.08 -0.12 0.03 16 1 0.00 -0.01 0.00 0.00 0.03 0.01 -0.08 0.11 0.07 17 6 0.01 0.00 -0.01 0.04 0.07 -0.02 -0.20 -0.42 0.07 18 1 0.02 0.02 -0.02 0.05 -0.02 -0.04 -0.20 -0.02 0.14 19 1 -0.01 -0.02 0.02 -0.02 0.02 0.02 0.07 -0.21 -0.09 43 44 45 A A A Frequencies -- 1764.9040 2724.4769 2728.9270 Red. masses -- 9.8115 1.0947 1.0947 Frc consts -- 18.0065 4.7874 4.8033 IR Inten -- 5.0965 38.4699 41.7055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.05 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.06 -0.03 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.04 0.00 0.05 6 1 0.00 -0.01 0.02 -0.01 -0.02 0.01 0.00 0.01 0.00 7 1 0.08 0.07 -0.03 -0.03 0.11 0.08 0.00 0.00 0.00 8 1 -0.06 -0.01 0.04 -0.01 0.02 0.01 0.05 -0.12 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.50 0.00 -0.31 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.20 -0.28 0.09 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.40 0.03 0.25 0.02 0.09 0.01 0.00 0.01 0.00 15 1 -0.14 -0.21 0.04 -0.46 -0.53 0.15 -0.06 -0.06 0.02 16 1 -0.06 0.23 0.09 0.26 -0.55 -0.28 0.03 -0.07 -0.03 17 6 0.13 0.25 -0.05 -0.01 0.00 0.01 0.06 -0.04 -0.05 18 1 0.12 0.01 -0.09 0.07 0.01 -0.05 -0.58 -0.14 0.40 19 1 -0.08 0.11 0.08 0.02 -0.07 -0.03 -0.18 0.59 0.25 46 47 48 A A A Frequencies -- 2739.5558 2741.0758 2751.5715 Red. masses -- 1.0724 1.0705 1.0737 Frc consts -- 4.7418 4.7389 4.7897 IR Inten -- 94.8623 49.5402 118.3072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.03 0.01 -0.04 0.03 0.00 -0.03 2 6 0.01 -0.03 -0.01 -0.01 0.02 0.01 0.02 -0.05 -0.02 3 6 0.01 -0.04 -0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 5 1 0.33 0.03 -0.36 -0.45 -0.04 0.50 -0.33 -0.03 0.36 6 1 -0.08 -0.19 0.07 -0.01 -0.03 0.01 0.09 0.21 -0.08 7 1 -0.14 0.58 0.41 -0.12 0.51 0.36 0.01 -0.04 -0.03 8 1 -0.15 0.34 0.14 0.13 -0.30 -0.12 -0.31 0.70 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 0.00 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 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.06 0.07 -0.02 0.05 0.06 -0.02 -0.01 -0.01 0.00 16 1 -0.02 0.05 0.03 -0.02 0.03 0.02 0.00 0.00 0.00 17 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 18 1 -0.06 -0.01 0.04 0.05 0.01 -0.03 -0.09 -0.02 0.06 19 1 -0.02 0.06 0.03 0.01 -0.05 -0.02 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 2768.3576 2780.8883 2789.5560 Red. masses -- 1.0752 1.0547 1.0543 Frc consts -- 4.8552 4.8056 4.8337 IR Inten -- 204.0398 223.4928 142.2491 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 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.06 0.02 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.15 0.01 -0.16 0.00 0.00 0.00 -0.03 0.00 0.03 6 1 0.36 0.81 -0.30 -0.04 -0.08 0.03 -0.03 -0.06 0.02 7 1 -0.04 0.16 0.11 0.01 -0.03 -0.02 0.01 -0.03 -0.02 8 1 0.05 -0.10 -0.04 0.00 0.00 0.00 -0.02 0.06 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 -0.03 0.00 0.02 15 1 0.06 0.08 -0.02 0.36 0.46 -0.10 0.19 0.25 -0.06 16 1 0.03 -0.08 -0.04 0.21 -0.55 -0.26 0.11 -0.29 -0.14 17 6 0.00 0.00 0.00 0.01 0.03 0.00 -0.02 -0.05 0.01 18 1 0.03 0.00 -0.02 -0.26 -0.04 0.18 0.48 0.08 -0.34 19 1 -0.01 0.02 0.01 0.11 -0.30 -0.14 -0.21 0.55 0.26 ------------------- - 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 -- 1192.184151935.288332100.11171 X 0.99833 0.02673 -0.05125 Y -0.02546 0.99935 0.02533 Z 0.05189 -0.02398 0.99836 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07265 0.04475 0.04124 Rotational constants (GHZ): 1.51381 0.93254 0.85935 1 imaginary frequencies ignored. Zero-point vibrational energy 344593.9 (Joules/Mol) 82.35993 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.61 109.41 181.85 206.14 277.88 (Kelvin) 342.20 409.55 436.43 474.72 573.29 605.52 640.70 693.23 790.45 858.84 863.22 1030.10 1136.90 1182.64 1207.72 1291.17 1314.24 1361.54 1368.06 1403.18 1415.50 1477.41 1493.65 1618.90 1658.57 1706.68 1717.52 1802.13 1882.17 1912.78 1937.11 1978.08 2042.97 2259.89 2396.94 2530.79 2539.30 3919.91 3926.31 3941.60 3943.79 3958.89 3983.04 4001.07 4013.54 Zero-point correction= 0.131249 (Hartree/Particle) Thermal correction to Energy= 0.141784 Thermal correction to Enthalpy= 0.142728 Thermal correction to Gibbs Free Energy= 0.094798 Sum of electronic and zero-point Energies= 0.136181 Sum of electronic and thermal Energies= 0.146716 Sum of electronic and thermal Enthalpies= 0.147661 Sum of electronic and thermal Free Energies= 0.099730 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.971 39.020 100.879 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.962 Vibrational 87.194 33.058 29.653 Vibration 1 0.595 1.977 4.799 Vibration 2 0.599 1.965 3.991 Vibration 3 0.611 1.927 3.000 Vibration 4 0.616 1.910 2.760 Vibration 5 0.635 1.849 2.198 Vibration 6 0.656 1.783 1.819 Vibration 7 0.683 1.702 1.506 Vibration 8 0.695 1.667 1.398 Vibration 9 0.713 1.616 1.260 Vibration 10 0.765 1.473 0.968 Vibration 11 0.783 1.425 0.889 Vibration 12 0.805 1.371 0.810 Vibration 13 0.838 1.290 0.705 Vibration 14 0.905 1.141 0.545 Vibration 15 0.955 1.038 0.455 Vibration 16 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.249035D-43 -43.603739 -100.401320 Total V=0 0.584030D+17 16.766435 38.606144 Vib (Bot) 0.369177D-57 -57.432765 -132.243830 Vib (Bot) 1 0.409596D+01 0.612356 1.410001 Vib (Bot) 2 0.270992D+01 0.432957 0.996921 Vib (Bot) 3 0.161438D+01 0.208006 0.478952 Vib (Bot) 4 0.141794D+01 0.151659 0.349207 Vib (Bot) 5 0.103507D+01 0.014969 0.034467 Vib (Bot) 6 0.825222D+00 -0.083429 -0.192102 Vib (Bot) 7 0.673756D+00 -0.171497 -0.394887 Vib (Bot) 8 0.625781D+00 -0.203578 -0.468755 Vib (Bot) 9 0.566311D+00 -0.246945 -0.568612 Vib (Bot) 10 0.447821D+00 -0.348896 -0.803363 Vib (Bot) 11 0.416941D+00 -0.379926 -0.874812 Vib (Bot) 12 0.386556D+00 -0.412788 -0.950479 Vib (Bot) 13 0.346570D+00 -0.460209 -1.059671 Vib (Bot) 14 0.285818D+00 -0.543911 -1.252401 Vib (Bot) 15 0.250940D+00 -0.600431 -1.382543 Vib (Bot) 16 0.248886D+00 -0.604000 -1.390761 Vib (V=0) 0.865783D+03 2.937409 6.763634 Vib (V=0) 1 0.462637D+01 0.665240 1.531772 Vib (V=0) 2 0.325566D+01 0.512640 1.180396 Vib (V=0) 3 0.219004D+01 0.340452 0.783919 Vib (V=0) 4 0.200352D+01 0.301793 0.694904 Vib (V=0) 5 0.164951D+01 0.217354 0.500476 Vib (V=0) 6 0.146488D+01 0.165802 0.381773 Vib (V=0) 7 0.133902D+01 0.126786 0.291935 Vib (V=0) 8 0.130100D+01 0.114277 0.263134 Vib (V=0) 9 0.125545D+01 0.098800 0.227496 Vib (V=0) 10 0.117123D+01 0.068640 0.158050 Vib (V=0) 11 0.115103D+01 0.061086 0.140657 Vib (V=0) 12 0.113200D+01 0.053847 0.123987 Vib (V=0) 13 0.110837D+01 0.044684 0.102888 Vib (V=0) 14 0.107593D+01 0.031783 0.073183 Vib (V=0) 15 0.105944D+01 0.025075 0.057738 Vib (V=0) 16 0.105852D+01 0.024699 0.056871 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.787974D+06 5.896512 13.577221 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039728 0.000058860 0.000052411 2 6 0.001560497 0.000713538 0.002744058 3 6 0.007195906 -0.003764340 0.007484713 4 6 0.000028214 -0.000081318 -0.000006565 5 1 0.000013049 -0.000019644 -0.000006811 6 1 -0.000014366 0.000019708 0.000003611 7 1 0.000014940 0.000000562 -0.000003782 8 1 -0.000000771 0.000006764 -0.000000043 9 16 -0.001569479 -0.000679193 -0.002761735 10 8 -0.000021286 -0.000008454 0.000007549 11 8 -0.007223366 0.003750017 -0.007484707 12 6 0.000008726 0.000009367 0.000003934 13 6 0.000044059 -0.000017339 -0.000035046 14 6 0.000002014 0.000024671 -0.000012732 15 1 -0.000003679 -0.000004006 -0.000000064 16 1 0.000005479 -0.000008119 0.000008664 17 6 -0.000008088 0.000005585 0.000002750 18 1 0.000004176 -0.000002866 0.000000553 19 1 0.000003702 -0.000003793 0.000003243 ------------------------------------------------------------------- Cartesian Forces: Max 0.007484713 RMS 0.002157324 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010780756 RMS 0.001213998 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00195 0.00893 0.01034 0.01122 0.01706 Eigenvalues --- 0.01852 0.01938 0.01998 0.02288 0.02414 Eigenvalues --- 0.02885 0.03105 0.04273 0.04420 0.04485 Eigenvalues --- 0.06698 0.07748 0.08530 0.08589 0.09373 Eigenvalues --- 0.10201 0.10524 0.10726 0.10821 0.10997 Eigenvalues --- 0.13611 0.13926 0.14869 0.15686 0.18062 Eigenvalues --- 0.18730 0.26015 0.26418 0.26855 0.26936 Eigenvalues --- 0.27291 0.27947 0.27970 0.28094 0.36962 Eigenvalues --- 0.37888 0.38364 0.42597 0.46773 0.52422 Eigenvalues --- 0.58608 0.65252 0.75499 0.768201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 65.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040282 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58829 0.00001 0.00000 0.00000 0.00000 2.58829 R2 2.70418 -0.00001 0.00000 0.00018 0.00018 2.70436 R3 2.06315 -0.00001 0.00000 -0.00008 -0.00008 2.06307 R4 2.06194 0.00001 0.00000 0.00002 0.00002 2.06196 R5 4.61900 0.00362 0.00000 0.00000 0.00000 4.61900 R6 2.78868 0.00002 0.00000 0.00012 0.00012 2.78880 R7 2.59191 -0.00004 0.00000 -0.00003 -0.00003 2.59188 R8 2.06239 0.00000 0.00000 0.00002 0.00002 2.06242 R9 3.82094 0.01078 0.00000 0.00000 0.00000 3.82094 R10 2.80712 -0.00002 0.00000 0.00005 0.00005 2.80717 R11 2.05203 -0.00001 0.00000 -0.00005 -0.00005 2.05198 R12 2.68836 0.00002 0.00000 0.00009 0.00009 2.68845 R13 2.73688 0.00007 0.00000 0.00011 0.00011 2.73698 R14 2.81197 -0.00008 0.00000 -0.00008 -0.00008 2.81189 R15 2.53365 0.00000 0.00000 0.00001 0.00001 2.53365 R16 2.53638 0.00000 0.00000 -0.00001 -0.00001 2.53637 R17 2.04225 -0.00001 0.00000 -0.00003 -0.00003 2.04222 R18 2.04214 0.00001 0.00000 0.00003 0.00003 2.04217 R19 2.03989 0.00000 0.00000 0.00002 0.00002 2.03991 R20 2.03964 0.00000 0.00000 -0.00002 -0.00002 2.03963 A1 2.09870 -0.00004 0.00000 -0.00007 -0.00007 2.09863 A2 2.11159 0.00003 0.00000 0.00024 0.00024 2.11183 A3 2.06673 0.00000 0.00000 -0.00017 -0.00017 2.06655 A4 2.10528 -0.00003 0.00000 0.00003 0.00003 2.10531 A5 2.11964 0.00005 0.00000 -0.00002 -0.00002 2.11962 A6 2.03322 -0.00003 0.00000 -0.00005 -0.00005 2.03317 A7 2.11954 -0.00006 0.00000 0.00008 0.00008 2.11962 A8 1.67048 -0.00024 0.00000 0.00008 0.00008 1.67056 A9 2.10627 0.00014 0.00000 0.00008 0.00008 2.10635 A10 1.65880 0.00035 0.00000 0.00006 0.00006 1.65886 A11 2.03873 -0.00006 0.00000 -0.00018 -0.00018 2.03856 A12 1.56059 -0.00023 0.00000 -0.00004 -0.00004 1.56055 A13 2.07094 -0.00008 0.00000 -0.00004 -0.00004 2.07090 A14 2.07968 -0.00001 0.00000 -0.00023 -0.00023 2.07945 A15 2.12246 0.00007 0.00000 0.00023 0.00023 2.12269 A16 2.28942 -0.00003 0.00000 -0.00044 -0.00044 2.28898 A17 2.07625 -0.00096 0.00000 0.00006 0.00006 2.07631 A18 2.02213 -0.00007 0.00000 -0.00002 -0.00002 2.02210 A19 2.10265 0.00005 0.00000 0.00008 0.00008 2.10273 A20 2.15818 0.00003 0.00000 -0.00005 -0.00005 2.15812 A21 2.01951 -0.00002 0.00000 0.00001 0.00001 2.01951 A22 2.11366 0.00001 0.00000 -0.00007 -0.00007 2.11359 A23 2.14996 0.00001 0.00000 0.00006 0.00006 2.15002 A24 2.15738 0.00000 0.00000 0.00002 0.00002 2.15740 A25 2.15317 0.00000 0.00000 -0.00004 -0.00004 2.15313 A26 1.97264 0.00000 0.00000 0.00001 0.00001 1.97265 A27 2.15817 0.00000 0.00000 -0.00004 -0.00004 2.15813 A28 2.15414 0.00000 0.00000 0.00002 0.00002 2.15416 A29 1.97081 0.00000 0.00000 0.00002 0.00002 1.97083 D1 3.03381 -0.00003 0.00000 -0.00008 -0.00008 3.03373 D2 -0.35470 -0.00008 0.00000 -0.00031 -0.00031 -0.35501 D3 0.01323 0.00005 0.00000 -0.00002 -0.00002 0.01320 D4 2.90791 0.00000 0.00000 -0.00026 -0.00026 2.90764 D5 -0.01270 0.00005 0.00000 0.00006 0.00006 -0.01264 D6 -3.00452 0.00015 0.00000 0.00032 0.00032 -3.00421 D7 3.01095 -0.00002 0.00000 0.00004 0.00004 3.01099 D8 0.01913 0.00007 0.00000 0.00029 0.00029 0.01942 D9 0.29810 0.00008 0.00000 0.00049 0.00049 0.29859 D10 -2.83202 0.00002 0.00000 0.00078 0.00078 -2.83125 D11 -3.08072 0.00004 0.00000 0.00027 0.00027 -3.08045 D12 0.07235 -0.00002 0.00000 0.00056 0.00056 0.07290 D13 -2.93324 0.00012 0.00000 -0.00011 -0.00011 -2.93335 D14 0.05475 0.00002 0.00000 -0.00042 -0.00042 0.05434 D15 -1.19702 0.00038 0.00000 0.00003 0.00003 -1.19699 D16 1.79097 0.00028 0.00000 -0.00028 -0.00028 1.79070 D17 0.42121 -0.00001 0.00000 0.00004 0.00004 0.42125 D18 -2.87399 -0.00011 0.00000 -0.00027 -0.00027 -2.87426 D19 0.92865 0.00008 0.00000 0.00006 0.00006 0.92872 D20 3.06405 0.00004 0.00000 0.00017 0.00017 3.06422 D21 -1.17942 -0.00003 0.00000 -0.00001 -0.00001 -1.17943 D22 -0.45191 0.00001 0.00000 0.00014 0.00014 -0.45177 D23 2.66731 0.00008 0.00000 0.00018 0.00018 2.66749 D24 2.89302 -0.00011 0.00000 0.00025 0.00025 2.89327 D25 -0.27094 -0.00005 0.00000 0.00029 0.00029 -0.27065 D26 1.22877 -0.00039 0.00000 0.00021 0.00021 1.22898 D27 -1.93519 -0.00033 0.00000 0.00025 0.00025 -1.93494 D28 -1.89437 0.00001 0.00000 0.00033 0.00033 -1.89404 D29 0.09148 -0.00007 0.00000 -0.00039 -0.00039 0.09109 D30 -3.06185 -0.00001 0.00000 -0.00068 -0.00068 -3.06253 D31 -3.02695 -0.00014 0.00000 -0.00044 -0.00044 -3.02739 D32 0.10291 -0.00008 0.00000 -0.00073 -0.00073 0.10218 D33 -3.10751 -0.00004 0.00000 -0.00027 -0.00027 -3.10778 D34 0.03132 -0.00005 0.00000 -0.00046 -0.00046 0.03086 D35 0.00990 0.00003 0.00000 -0.00022 -0.00022 0.00968 D36 -3.13446 0.00003 0.00000 -0.00041 -0.00041 -3.13487 D37 3.12996 0.00003 0.00000 -0.00019 -0.00019 3.12977 D38 0.00111 0.00004 0.00000 -0.00006 -0.00006 0.00104 D39 0.00071 -0.00003 0.00000 0.00012 0.00012 0.00083 D40 -3.12814 -0.00003 0.00000 0.00025 0.00025 -3.12789 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001404 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-5.023405D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3697 -DE/DX = 0.0 ! ! R2 R(1,4) 1.431 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,9) 2.4443 -DE/DX = 0.0036 ! ! R6 R(2,13) 1.4757 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3716 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R9 R(3,11) 2.022 -DE/DX = 0.0108 ! ! R10 R(3,12) 1.4855 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0859 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4226 -DE/DX = 0.0 ! ! R13 R(9,11) 1.4483 -DE/DX = 0.0001 ! ! R14 R(12,13) 1.488 -DE/DX = -0.0001 ! ! R15 R(12,14) 1.3407 -DE/DX = 0.0 ! ! R16 R(13,17) 1.3422 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0807 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0795 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.2468 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.9851 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.4147 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.6239 -DE/DX = 0.0 ! ! A5 A(1,2,13) 121.4466 -DE/DX = 0.0001 ! ! A6 A(8,2,13) 116.495 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.4406 -DE/DX = -0.0001 ! ! A8 A(4,3,11) 95.7114 -DE/DX = -0.0002 ! ! A9 A(4,3,12) 120.6805 -DE/DX = 0.0001 ! ! A10 A(7,3,11) 95.042 -DE/DX = 0.0004 ! ! A11 A(7,3,12) 116.8108 -DE/DX = -0.0001 ! ! A12 A(11,3,12) 89.4152 -DE/DX = -0.0002 ! ! A13 A(1,4,3) 118.6562 -DE/DX = -0.0001 ! ! A14 A(1,4,6) 119.157 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.6079 -DE/DX = 0.0001 ! ! A16 A(10,9,11) 131.174 -DE/DX = 0.0 ! ! A17 A(3,11,9) 118.9605 -DE/DX = -0.001 ! ! A18 A(3,12,13) 115.8593 -DE/DX = -0.0001 ! ! A19 A(3,12,14) 120.4729 -DE/DX = 0.0 ! ! A20 A(13,12,14) 123.6544 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.7092 -DE/DX = 0.0 ! ! A22 A(2,13,17) 121.1036 -DE/DX = 0.0 ! ! A23 A(12,13,17) 123.1837 -DE/DX = 0.0 ! ! A24 A(12,14,15) 123.6085 -DE/DX = 0.0 ! ! A25 A(12,14,16) 123.3674 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0239 -DE/DX = 0.0 ! ! A27 A(13,17,18) 123.6543 -DE/DX = 0.0 ! ! A28 A(13,17,19) 123.4229 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.9193 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 173.8243 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -20.3228 -DE/DX = -0.0001 ! ! D3 D(5,1,2,8) 0.7579 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 166.6107 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.7277 -DE/DX = 0.0001 ! ! D6 D(2,1,4,6) -172.1466 -DE/DX = 0.0001 ! ! D7 D(5,1,4,3) 172.5148 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 1.0959 -DE/DX = 0.0001 ! ! D9 D(1,2,13,12) 17.0799 -DE/DX = 0.0001 ! ! D10 D(1,2,13,17) -162.2628 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) -176.5121 -DE/DX = 0.0 ! ! D12 D(8,2,13,17) 4.1451 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -168.0621 -DE/DX = 0.0001 ! ! D14 D(7,3,4,6) 3.1371 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) -68.5841 -DE/DX = 0.0004 ! ! D16 D(11,3,4,6) 102.6152 -DE/DX = 0.0003 ! ! D17 D(12,3,4,1) 24.1334 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) -164.6674 -DE/DX = -0.0001 ! ! D19 D(4,3,11,9) 53.208 -DE/DX = 0.0001 ! ! D20 D(7,3,11,9) 175.5571 -DE/DX = 0.0 ! ! D21 D(12,3,11,9) -67.5759 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) -25.8925 -DE/DX = 0.0 ! ! D23 D(4,3,12,14) 152.8257 -DE/DX = 0.0001 ! ! D24 D(7,3,12,13) 165.758 -DE/DX = -0.0001 ! ! D25 D(7,3,12,14) -15.5238 -DE/DX = 0.0 ! ! D26 D(11,3,12,13) 70.4035 -DE/DX = -0.0004 ! ! D27 D(11,3,12,14) -110.8783 -DE/DX = -0.0003 ! ! D28 D(10,9,11,3) -108.5395 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) 5.2413 -DE/DX = -0.0001 ! ! D30 D(3,12,13,17) -175.4311 -DE/DX = 0.0 ! ! D31 D(14,12,13,2) -173.4315 -DE/DX = -0.0001 ! ! D32 D(14,12,13,17) 5.8961 -DE/DX = -0.0001 ! ! D33 D(3,12,14,15) -178.0472 -DE/DX = 0.0 ! ! D34 D(3,12,14,16) 1.7945 -DE/DX = 0.0 ! ! D35 D(13,12,14,15) 0.5671 -DE/DX = 0.0 ! ! D36 D(13,12,14,16) -179.5912 -DE/DX = 0.0 ! ! D37 D(2,13,17,18) 179.3334 -DE/DX = 0.0 ! ! D38 D(2,13,17,19) 0.0633 -DE/DX = 0.0 ! ! D39 D(12,13,17,18) 0.0409 -DE/DX = 0.0 ! ! D40 D(12,13,17,19) -179.2291 -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,-0.6602037752,-0.2556586354,1.7064054605|C,- 0.1940719194,0.891846778,1.1216499582|C,0.6312832038,-1.5820478343,0.1 62331292|C,-0.2350294487,-1.5342660803,1.2246141895|H,-1.4422258676,-0 .2210423966,2.4674632025|H,-0.7102020226,-2.4304328198,1.6122324061|H, 0.835532632,-2.5159780069,-0.3641169136|H,-0.5888192162,1.8655811969,1 .4159076363|S,-1.3845254629,0.350720715,-0.9434078476|O,-2.742989569,0 .6117583403,-0.6113268114|O,-0.6888382098,-0.8922989325,-1.2050850939| C,1.5226403065,-0.4331188436,-0.1410750138|C,1.0441331732,0.8987004651 ,0.3188401539|C,2.6915909494,-0.6266126203,-0.7685453011|H,3.391864409 ,0.1670360976,-0.9868850159|H,3.0316932205,-1.5951535225,-1.1062931941 |C,1.687148027,2.0447779534,0.0458552986|H,2.6001660241,2.0964922921,- 0.5277041021|H,1.3501104158,3.0115170239,0.3875884759||Version=EM64W-G 09RevD.01|State=1-A|HF=0.0049321|RMSD=1.362e-009|RMSF=2.157e-003|ZeroP oint=0.1312489|Thermal=0.1417843|Dipole=0.8053437,0.1366315,0.014771|D ipoleDeriv=-0.0931881,-0.1486434,0.007988,-0.3387241,0.7367945,0.04847 99,0.0167362,-0.0551344,-0.0174441,-0.4171411,-0.0158496,-0.0792758,0. 1437086,-0.5690021,-0.0355118,-0.3256197,0.3992669,-0.5414073,0.407463 3,-0.0555383,0.1404849,0.2213069,-0.12596,-0.1976324,-0.1922853,0.2344 897,0.4487723,-0.6447935,0.2967713,0.1645714,0.1122132,-0.7102117,0.00 20876,0.126345,-0.2408316,-0.6114145,0.1934336,0.026733,-0.1184986,-0. 0071402,0.063533,0.0147699,-0.0728497,-0.0523663,0.2395425,0.1760488,0 .0588507,-0.0178562,0.0826328,0.2685418,-0.137122,0.013908,-0.0804195, 0.1849645,0.0914351,-0.0250391,0.0069642,-0.0608087,0.2510208,0.071919 8,0.0073584,0.1073953,0.1258496,0.1285126,-0.0995576,-0.0008189,-0.043 3006,0.2547635,0.0906676,0.0318181,0.040887,0.1706547,1.8789537,-0.589 0913,0.3246398,0.0144856,0.9987803,0.300524,0.0314983,0.3724895,0.9229 543,-1.2460727,0.3663769,-0.3077078,-0.0049429,-0.6069724,0.0314495,0. 2731312,-0.1486072,-0.3409608,-0.6214612,0.0668174,-0.1046138,-0.03212 66,-0.5040714,-0.1757066,0.0787776,-0.3868521,-0.5901399,-0.0632201,0. 0265801,0.0141126,0.1195844,0.1016449,-0.0836743,0.1645305,-0.0414721, -0.0514549,0.3797338,0.1198226,-0.0167992,-0.1416845,0.002414,0.052093 9,-0.1339159,-0.2254557,0.1736365,-0.4818425,0.0902819,0.0434449,-0.03 52059,-0.3647206,0.0161561,-0.0150129,-0.0241387,-0.3906308,0.2618374, -0.0183902,-0.0335196,0.1297496,0.0549909,-0.0755249,0.0038955,-0.0136 805,0.1801856,0.1915488,-0.0612549,-0.0152364,-0.151862,0.2690406,0.08 13093,-0.0314333,0.0430552,0.1935029,-0.4999283,-0.1267189,-0.0301601, -0.0562234,-0.5750964,-0.0027277,0.0077358,0.107219,-0.4514589,0.22499 35,0.165124,0.0038091,0.0222407,0.1059729,-0.0228261,-0.019298,-0.0981 133,0.180059,0.1336635,-0.0772791,0.0184838,0.0260784,0.3484952,0.0213 013,0.0346581,0.062302,0.1748039|Polar=114.2954346,-10.5151265,120.533 0936,-24.6341229,1.0480729,71.672632|HyperPolar=-174.0801205,79.398304 ,-44.0236493,71.5280902,-311.3746095,61.3565702,112.9709058,-191.21379 85,-21.892816,-214.7496121|PG=C01 [X(C8H8O2S1)]|NImag=1||0.36076651,0. 04264304,0.70139550,-0.22952974,-0.06087315,0.39674837,-0.11222409,-0. 11327370,0.07227612,0.41889114,-0.12637014,-0.33863465,0.16223031,0.07 382917,0.69512385,0.06802145,0.08980455,-0.13284644,-0.23343092,-0.095 49053,0.28394516,-0.01049484,0.02595856,0.02135820,-0.00874560,-0.0009 9538,-0.00131604,0.45018443,0.02292530,0.00601941,-0.02522449,0.001514 33,-0.01239169,0.00702245,0.05638323,0.48464046,0.02446431,-0.08531708 ,-0.02417981,0.00053081,0.01649712,-0.03751552,-0.31592979,0.08331159, 0.43327021,-0.08996736,0.02367463,0.02645962,0.01443672,0.01284164,-0. 02792973,-0.23131488,0.02386812,0.17416049,0.39074014,0.08150203,-0.24 133868,-0.09322890,-0.00274499,-0.07800476,0.03115298,-0.00138690,-0.0 7626939,0.02901459,0.00719286,0.57190948,0.02644107,-0.02736814,-0.090 01910,-0.00581229,-0.01319306,0.03897472,0.21835754,-0.03390791,-0.269 54092,-0.28708162,0.01680079,0.48095333,-0.13302343,0.00662377,0.08722 869,-0.01089242,-0.01099817,0.01765516,0.00130210,0.00049471,0.0028746 2,-0.00727008,0.00853783,0.01412170,0.14817570,0.00496939,-0.03389103, -0.00368184,-0.02028967,-0.00552188,0.02016434,0.00028427,-0.00273100, -0.00102868,0.02058713,-0.00900187,-0.01993030,-0.00483720,0.05371308, 0.08717241,-0.00153650,-0.12803075,0.01828771,0.00892869,-0.01064447,0 .00173547,-0.00088620,0.00196638,0.01513547,-0.01166232,-0.00888868,-0 .12306287,0.00337353,0.14594127,0.00581730,0.00367123,0.00022761,0.000 74941,0.00074776,0.00197543,-0.01367594,-0.01703132,0.02185711,-0.0701 9419,-0.06920372,0.02486847,0.00000678,0.00067052,-0.00045519,0.077863 48,-0.00666139,-0.04024112,0.00317946,0.00103490,-0.00152340,-0.001632 87,-0.00759894,-0.00089890,0.00950549,-0.06792779,-0.16105259,0.054747 97,0.00023968,-0.00031963,-0.00029442,0.08095259,0.20313915,-0.0020278 4,-0.00517664,0.00637711,0.00157939,-0.00190888,0.00153341,0.02034846, 0.01884448,-0.01266098,0.02811842,0.05410785,-0.06247651,-0.00051818,- 0.00058457,0.00006986,-0.05045835,-0.06500596,0.06878599,0.00262490,0. 00010029,0.00467220,0.00015159,0.00010235,0.00020112,-0.04153578,0.030 09688,0.01463736,-0.00556437,0.01528789,0.01797496,-0.00038188,0.00016 316,-0.00028150,-0.00121496,0.00036960,-0.00047276,0.04917153,-0.00132 781,-0.00190317,-0.00121662,-0.00014656,0.00092106,-0.00122893,0.03089 503,-0.16889523,-0.07730732,0.00538680,-0.00225759,-0.00978365,0.00017 058,0.00011874,0.00006401,0.00056742,0.00090472,0.00040913,-0.03029243 ,0.20956405,0.00513739,-0.00109342,0.00108256,-0.00001525,0.00072700,- 0.00039914,0.01449232,-0.07512334,-0.07878430,0.01494120,-0.02191061,- 0.01726263,-0.00006476,-0.00046218,-0.00035487,-0.00056167,0.00011326, -0.00125623,-0.03284548,0.09377081,0.09142198,0.00553098,-0.00396702,- 0.00078902,-0.05950316,0.05928703,0.01712338,0.00051628,-0.00063721,0. 00136066,0.00375088,-0.00178135,0.00189941,-0.00059136,-0.00073688,-0. 00120035,-0.00003518,-0.00000346,-0.00009181,-0.00035661,0.00031109,-0 .00022117,0.07200180,0.00382659,-0.04315659,0.00111464,0.05972957,-0.1 8032248,-0.04441443,0.00005255,0.00045590,-0.00067369,-0.00137469,-0.0 0094849,0.00231379,-0.00051167,-0.00025854,0.00047428,0.00009017,-0.00 036771,-0.00009638,-0.00007684,-0.00015360,-0.00014186,-0.07045121,0.2 2790708,-0.00178062,0.01128316,0.00608391,0.01697932,-0.04568475,-0.04 903672,0.00074447,-0.00024753,0.00069180,0.00471596,0.00098387,0.00227 708,-0.00137122,0.00056956,-0.00102736,-0.00020339,0.00027183,0.000176 89,-0.00045896,0.00017252,-0.00040727,-0.03505159,0.05001786,0.0515851 5,0.00160943,0.00663542,-0.00548202,-0.00177122,-0.00159196,0.00531474 ,-0.00770223,0.00770811,-0.00795121,-0.00173310,-0.00138953,0.00305484 ,0.00155795,-0.00018119,-0.00059695,0.00114814,0.00126792,-0.00042527, -0.00068487,0.00094673,-0.00034951,0.00146731,-0.00207418,-0.00127363, 0.57660316,-0.00038512,0.02754313,0.00094204,0.00814859,-0.01363201,0. 02590734,0.01713130,-0.01442312,0.03065501,0.01367201,-0.01476500,-0.0 1765131,0.00028911,0.00016302,-0.00065544,0.00031927,0.00005845,0.0003 8654,0.00111964,0.00053176,0.00155223,-0.00310401,-0.00064084,-0.00436 619,-0.28531237,0.33230233,-0.00028027,0.02953475,-0.01231427,0.004845 06,-0.00909205,0.00898598,0.00416236,-0.00236273,0.01997287,0.00921447 ,-0.00886419,-0.01590347,-0.00086880,0.00029726,-0.00152586,-0.0007529 9,-0.00002549,-0.00057824,-0.00056629,0.00068741,-0.00006229,-0.001444 96,-0.00297494,-0.00357692,-0.13301618,0.06874482,0.08387442,-0.002376 20,-0.00494669,-0.00089162,-0.00641532,0.00109617,-0.00996916,0.001240 31,0.00112667,-0.00199586,-0.00139911,0.00283312,-0.00050305,-0.000904 25,0.00004330,0.00067089,-0.00064226,-0.00090227,0.00046356,0.00018835 ,-0.00052532,-0.00009638,-0.00062279,0.00115577,0.00055318,-0.43848536 ,0.11315092,0.11214331,0.46273245,0.00085283,0.00021366,0.00034533,-0. 00067020,0.00099014,-0.00038404,-0.00007073,-0.00039753,0.00115547,0.0 0069457,-0.00014061,0.00013178,-0.00018110,-0.00012925,-0.00003571,-0. 00024234,0.00001291,-0.00021917,-0.00021848,-0.00003244,-0.00022692,0. 00069279,-0.00052529,0.00027121,0.08045914,-0.02824996,-0.02045578,-0. 10554111,0.03815749,-0.00101067,0.00271759,-0.00061514,-0.00270453,-0. 00110871,0.00437038,-0.00007972,-0.00087685,0.00154946,0.00042374,-0.0 0115691,-0.00078637,0.00080327,-0.00018488,-0.00014035,0.00026342,0.00 025547,-0.00010978,-0.00001845,0.00017266,0.00004506,0.00046606,-0.000 21445,-0.00020219,0.10353107,-0.02900568,-0.03893833,-0.10675873,0.027 03623,0.03453784,-0.00082413,0.03475259,0.00096234,0.00654125,-0.01068 860,0.02525423,0.00647724,-0.00897832,0.04043722,0.02503481,-0.0173040 2,-0.03508897,-0.00077003,0.00006885,-0.00061640,-0.00178358,-0.000773 99,-0.00096007,-0.00339958,0.00368676,-0.00169532,-0.00108283,0.000167 48,-0.00095099,-0.11707437,0.13978598,0.01990098,-0.01474125,0.0247402 2,0.00558706,0.12305340,0.00077229,-0.03221178,-0.00205542,-0.00581543 ,0.00731549,-0.02968267,-0.01379336,0.00818334,-0.04002871,-0.01812102 ,0.01687097,0.03254749,0.00002230,-0.00007977,0.00072135,0.00080108,0. 00005281,0.00027750,0.00333252,-0.00419715,0.00131860,0.00101006,0.000 04125,0.00092492,0.19503938,-0.28703804,-0.05385418,-0.00693307,-0.010 29185,0.00244085,-0.15812029,0.29805996,-0.00175909,0.01767570,-0.0042 5558,0.00189784,-0.00993931,0.01131516,-0.00024422,-0.00185383,0.01554 796,0.01138022,-0.00701465,-0.03510027,-0.00031657,0.00002528,0.000090 06,-0.00069672,-0.00044977,-0.00042920,-0.00142908,0.00183197,-0.00080 708,-0.00104602,0.00047722,-0.00081187,0.04096896,-0.07345640,-0.03790 864,0.00674691,-0.00800616,0.00065884,-0.04234133,0.08639461,0.0572120 7,-0.00520640,-0.00076668,0.00079249,-0.01460445,0.02265215,0.01830264 ,-0.10808305,-0.08694928,0.02173059,-0.02373252,-0.01836458,0.02128750 ,0.00010612,0.00004100,-0.00012629,0.00227086,-0.00016764,0.00410477,0 .00369841,-0.00701389,0.00077098,-0.00180609,-0.00011909,0.00166569,-0 .00301750,-0.00160463,-0.00278656,-0.00054418,0.00001331,-0.00006380,- 0.01923033,0.00321033,-0.01252921,0.73274949,0.00037382,0.00126252,0.0 0100913,0.01612294,-0.00680415,-0.00990082,-0.08257926,-0.18046666,0.0 3069161,-0.01569242,-0.00127687,0.01290295,-0.00004121,-0.00004596,0.0 0004202,-0.00158401,-0.00021981,-0.00146156,-0.01715465,-0.03219955,-0 .00003712,-0.00115859,0.00039893,-0.00063127,0.00128161,-0.00116932,0. 00012968,0.00018801,0.00008543,-0.00021436,-0.00485014,0.00398401,-0.0 0379358,-0.01851672,0.55313422,0.00141639,0.00529314,-0.00302769,0.015 87975,-0.01793348,-0.00356758,0.01237888,0.02497345,-0.06063441,0.0282 0167,0.01420529,-0.01687701,-0.00038928,0.00002782,-0.00002585,0.00450 091,-0.00072358,0.00120103,-0.00310080,-0.00845007,0.00588581,0.001689 22,0.00032076,-0.00007785,-0.00070462,-0.00077742,-0.00074445,0.000306 45,-0.00004428,-0.00007248,-0.00725791,0.00046255,-0.00286323,-0.30643 513,0.07067464,0.32727926,-0.02035643,-0.02834279,0.02086921,-0.191686 17,0.01195624,0.09234056,0.00979043,-0.01037602,-0.00493870,-0.0069027 9,0.00310429,0.00422821,0.00280022,-0.00020852,0.00336940,-0.00001099, -0.00006251,0.00016147,-0.00124031,-0.00194127,0.00036346,-0.01711696, 0.01032383,0.01535532,-0.01168807,-0.00320963,-0.01162160,0.00254569,- 0.00055528,-0.00036885,-0.00211793,-0.00070412,-0.00032487,-0.07658765 ,0.05886956,0.01473885,0.52422810,-0.02468151,-0.00711977,0.01819595,0 .01069426,-0.05470578,-0.00519868,-0.00303041,-0.04130009,-0.00481378, -0.00276174,-0.00117430,0.00086945,0.00030502,-0.00203855,0.00140680,0 .00006917,0.00006884,0.00000363,-0.00102457,-0.00104142,0.00084802,0.0 2035352,-0.00213117,-0.01346966,-0.00304748,-0.00035068,-0.00162676,-0 .00025071,0.00017165,-0.00013461,-0.00217733,-0.00082914,-0.00217635,0 .04144806,-0.19763241,-0.03990393,0.16521028,0.80223098,0.02200216,0.0 3095292,-0.01498808,0.08255600,-0.01210378,-0.10978079,-0.00387519,-0. 00351053,0.01448360,0.00577264,-0.00586070,-0.00963253,0.00433362,0.00 118733,0.00291216,-0.00022930,0.00003929,-0.00031181,0.00129881,0.0008 2225,0.00077823,0.01595988,-0.00657020,-0.00496946,-0.00245565,-0.0027 1273,-0.00069793,-0.00100331,0.00056149,-0.00036081,-0.00344973,0.0008 6148,-0.00341635,0.01370967,-0.05227505,-0.08380628,-0.21881633,-0.029 19609,0.28696923,0.00035121,0.00113120,-0.00004342,-0.00104969,0.00049 892,0.00077514,-0.04330705,-0.02004973,0.02152248,0.00137134,-0.003579 86,-0.00082776,0.00001310,-0.00002726,-0.00012905,-0.00009103,0.000378 89,0.00019793,-0.00110455,-0.00062423,-0.00009732,-0.00001887,-0.00019 649,0.00000925,0.00116023,0.00035582,0.00018611,-0.00052635,-0.0000030 9,0.00017735,-0.00077221,-0.00111062,0.00059677,-0.44933690,0.06400204 ,0.20892438,-0.01784565,0.03030659,0.01563769,0.68121278,0.00040312,-0 .00315145,-0.00019229,0.00171182,-0.00162550,-0.00267308,-0.02133284,0 .00089117,0.00953901,-0.00353263,-0.00051156,0.00270689,-0.00000347,0. 00007705,0.00014571,0.00018868,0.00018724,0.00052115,-0.00097462,-0.00 111074,0.00034772,0.00070726,-0.00007158,-0.00022087,-0.00014816,-0.00 020987,-0.00057501,-0.00009143,0.00013287,0.00020200,-0.00025749,0.000 30436,0.00031861,0.06273063,-0.07678078,-0.03602191,0.02590864,-0.0135 4609,-0.01551108,-0.03179578,0.42970157,-0.00008250,-0.00169773,-0.000 06983,0.00169779,-0.00042091,-0.00018264,0.02259546,0.01102374,-0.0048 2064,-0.00114563,0.00182241,0.00222535,-0.00004661,0.00001824,-0.00000 919,-0.00011560,-0.00006343,-0.00013836,0.00017399,0.00007257,-0.00009 134,0.00004930,0.00006261,-0.00016768,-0.00033850,-0.00055936,-0.00070 206,0.00011171,0.00005130,0.00000808,-0.00064211,0.00077567,0.00026075 ,0.20787463,-0.03677103,-0.16856987,0.01562911,-0.01911857,-0.00575226 ,-0.28439832,0.06731001,0.28379802,0.00008786,0.00015247,0.00010786,0. 00023134,-0.00022706,-0.00001656,-0.00069104,-0.00044982,0.00468740,-0 .00016422,-0.00048088,-0.00015467,-0.00005047,0.00001352,0.00003786,-0 .00023498,-0.00007465,0.00000465,0.00002031,0.00014476,-0.00007817,-0. 00001591,0.00006734,-0.00003324,-0.00056004,-0.00000647,0.00001503,0.0 0026820,0.00001961,-0.00006025,0.00058834,0.00015367,0.00010643,-0.030 69981,-0.02025425,0.01508593,-0.00193475,0.00081384,-0.00065352,-0.114 60320,-0.08926745,0.02154955,0.14258497,-0.00020453,0.00119336,0.00006 436,-0.00009258,-0.00046111,0.00066511,-0.00075287,-0.00068233,-0.0003 4471,0.00105582,-0.00027733,-0.00092421,-0.00004428,-0.00000622,-0.000 02861,0.00003424,-0.00013908,0.00006570,0.00001561,-0.00009557,-0.0000 5894,-0.00006470,0.00008074,0.00000092,-0.00037189,-0.00024719,-0.0000 4752,0.00018657,0.00002050,-0.00010965,0.00005729,0.00045481,-0.000110 58,-0.00632044,0.00389408,0.00240574,0.00070384,0.00068225,0.00001411, -0.09117585,-0.13834136,0.02965062,0.10874320,0.15745921,0.00013106,-0 .00022651,0.00019503,-0.00010479,0.00013034,-0.00013059,0.00432774,-0. 00129045,0.00570124,-0.00066719,0.00001598,0.00012812,0.00002619,-0.00 000660,-0.00000037,-0.00041899,0.00004362,-0.00029651,-0.00007191,0.00 013530,-0.00005876,-0.00004571,-0.00001267,-0.00002951,-0.00004603,0.0 0037453,0.00039929,-0.00005326,0.00000537,-0.00001818,0.00082120,-0.00 034426,0.00019095,0.01871767,0.00948705,-0.00139730,-0.00064473,0.0003 2346,-0.00302122,0.02069206,0.02875293,-0.04764537,-0.04261900,-0.0317 3824,0.03763176,-0.00008872,0.00071253,-0.00003661,-0.00040028,0.00023 742,0.00029303,-0.00230593,0.00027817,0.00013263,0.00065531,-0.0002061 9,-0.00070906,-0.00001289,-0.00000357,0.00003354,0.00006678,-0.0001097 5,0.00007038,-0.00059690,-0.00055461,0.00030101,-0.00006051,0.00004883 ,0.00013942,-0.00030610,-0.00001066,0.00003074,0.00019294,-0.00003118, -0.00005978,-0.00001501,0.00012684,-0.00029419,-0.01741992,0.02744531, 0.01680167,-0.00021515,-0.00068547,0.00425732,-0.05323140,0.05182173,0 .01495026,0.00552625,-0.01186722,-0.00037622,0.06823222,0.00001361,-0. 00049049,-0.00007947,-0.00011007,0.00007735,-0.00016506,0.00090155,0.0 0136390,-0.00003569,-0.00064732,-0.00020371,0.00054691,0.00007111,-0.0 0001971,-0.00003327,-0.00003188,0.00019971,-0.00005447,-0.00033180,0.0 0023945,0.00026560,0.00003903,-0.00005021,-0.00001975,0.00062296,0.000 32834,0.00017309,-0.00028103,-0.00008648,0.00007615,-0.00035860,-0.000 58938,-0.00019762,0.01299220,-0.00800643,-0.00867310,0.00009482,-0.000 35760,-0.00144482,0.05451201,-0.18977418,-0.05308917,-0.00047025,-0.02 300736,-0.00510027,-0.06701976,0.22015803,-0.00004378,-0.00014930,-0.0 0011479,-0.00041027,0.00004078,-0.00053872,-0.00034917,0.00033795,-0.0 0315118,-0.00010093,-0.00000476,-0.00003130,0.00005581,0.00000533,0.00 002977,0.00023674,0.00003949,0.00013287,0.00040145,0.00012620,0.000268 01,0.00016936,-0.00002314,0.00015687,0.00014977,0.00020769,0.00016375, -0.00014863,-0.00002132,0.00002662,-0.00020680,-0.00012953,-0.00031057 ,0.01437555,-0.01574928,-0.00333215,0.00456878,-0.00133000,0.00602345, 0.01532410,-0.05180974,-0.05781775,0.00149747,0.00060067,0.00807824,-0 .03521115,0.06776756,0.05094069,-0.00217045,0.00618740,0.00154865,-0.0 3422348,-0.03065240,0.02376729,-0.00179185,-0.00009828,0.00312172,0.00 279879,-0.00250693,-0.00255232,0.00012969,-0.00051642,-0.00000192,-0.0 0005748,0.00008166,-0.00014229,0.00015938,0.00045981,0.00000420,-0.001 64600,-0.00021128,0.00048248,-0.00028145,-0.00002484,0.00109237,-0.000 75199,-0.00008045,-0.00021002,-0.00000813,0.00011977,-0.00100178,0.010 86715,-0.00478144,-0.00475931,-0.17826788,-0.20418145,0.05163676,-0.00 196215,0.00382462,0.00223817,-0.00094262,0.00046715,0.00028447,0.00002 041,0.00016283,-0.00011427,0.43664515,0.00130780,0.00472066,-0.0006568 8,-0.02801952,-0.00793940,0.01582591,0.00002294,-0.00280995,-0.0006866 0,0.00100050,-0.00183614,-0.00084451,-0.00007987,-0.00005143,-0.000229 71,0.00001835,0.00025474,-0.00013948,-0.00048304,-0.00030781,0.0001883 6,0.00001230,-0.00041096,-0.00013502,0.00120548,-0.00046645,0.00063411 ,-0.00097373,0.00027523,0.00020804,-0.00013191,-0.00008849,0.00007301, -0.00105362,-0.05500286,-0.00619940,-0.20313569,-0.43141819,0.08497152 ,-0.00216557,-0.00472550,0.00080129,0.00043764,-0.00106631,-0.00020773 ,-0.00034222,0.00040646,0.00015134,0.18272362,0.72122894,0.00193536,-0 .00413463,-0.00017577,0.02407048,0.01801302,-0.00736277,0.00147759,-0. 00016650,-0.00209804,-0.00188282,0.00182545,0.00230463,-0.00022888,0.0 0024217,-0.00015380,-0.00005729,0.00002035,-0.00004513,-0.00021008,-0. 00029194,-0.00010633,0.00072199,0.00009022,-0.00078273,-0.00052454,0.0 0061938,-0.00109917,0.00067977,-0.00030790,0.00008323,0.00015960,-0.00 073262,0.00092069,-0.00376058,-0.00468395,0.00720749,0.05131440,0.0856 3094,-0.07947381,0.00155015,-0.00259121,0.00008243,0.00050223,-0.00030 447,-0.00029300,-0.00023129,-0.00006592,-0.00034889,-0.17541340,-0.043 42147,0.23297708,-0.00006591,-0.00135967,0.00033775,0.00221666,-0.0011 3077,0.00275342,0.00020951,0.00038124,-0.00062982,-0.00056264,0.000670 05,0.00075078,-0.00030690,-0.00004899,-0.00002705,-0.00000042,-0.00006 184,0.00002940,-0.00000164,-0.00006912,-0.00009365,0.00006699,0.000027 41,-0.00000673,-0.00040825,0.00028570,-0.00013615,0.00040692,-0.000062 47,0.00000517,0.00035074,-0.00018036,0.00040650,-0.00109937,-0.0007935 2,-0.00147253,-0.02069948,-0.01387434,0.01568938,-0.00029302,0.0000958 7,0.00012671,0.00055939,-0.00013749,-0.00012076,0.00011931,-0.00034495 ,0.00007857,-0.17269224,-0.00695145,0.08271137,0.20015940,-0.00041534, 0.00069756,0.00020523,-0.00158358,-0.00213359,0.00015186,-0.00028277,- 0.00008417,0.00049345,0.00042447,-0.00022495,-0.00045256,0.00006455,-0 .00005964,0.00007756,-0.00001356,-0.00004125,0.00000927,0.00003728,0.0 0004574,-0.00001419,0.00005272,-0.00003667,-0.00006518,-0.00021445,-0. 00006626,0.00004682,0.00004643,-0.00000209,-0.00002985,0.00005026,0.00 013938,-0.00016729,-0.00051091,-0.00107658,0.00051427,-0.02708460,-0.0 0696671,0.01530341,-0.00011289,-0.00171899,-0.00008074,0.00049910,0.00 030280,-0.00025526,0.00006933,0.00006774,-0.00005344,-0.00533416,-0.03 415503,0.00415778,0.01820325,0.04697774,-0.00034949,-0.00027471,0.0003 0614,0.00374862,-0.00009557,0.00524077,0.00017406,-0.00017192,0.000144 10,0.00007684,0.00002253,0.00009353,-0.00039045,-0.00009636,-0.0004190 0,0.00000715,0.00001261,0.00000532,-0.00009256,0.00004190,-0.00001680, -0.00001896,-0.00007495,-0.00006449,0.00047802,0.00001210,0.00060381,- 0.00033474,0.00011378,0.00005121,0.00013705,-0.00010769,-0.00017157,-0 .00164094,0.00075576,-0.00231156,0.01377506,0.00762916,-0.00185250,0.0 0012445,-0.00003923,-0.00014296,-0.00015102,0.00008978,0.00032775,0.00 009975,0.00015635,0.00028399,0.08340937,0.00510342,-0.09317328,-0.1116 5038,-0.00831345,0.09121379,0.00000973,0.00041493,-0.00006819,-0.00170 234,-0.00059466,-0.00111343,-0.00007132,-0.00020707,-0.00006932,0.0000 1807,-0.00017974,-0.00025684,0.00011180,0.00000829,0.00005449,0.000018 20,0.00001907,0.00001781,0.00006671,-0.00007359,0.00010810,-0.00047782 ,-0.00047408,0.00048517,0.00016869,-0.00060055,-0.00011863,-0.00016817 ,0.00018411,0.00007865,-0.00022770,0.00018985,-0.00012103,0.00167668,- 0.00087790,0.00419518,0.00730559,-0.01348536,-0.00237066,0.00003302,0. 00001139,-0.00022692,0.00003037,-0.00023162,0.00016773,-0.00016011,0.0 0018543,-0.00027224,-0.05582495,0.05660840,0.01718572,-0.00795924,0.01 610461,0.01259787,0.05715301,0.00045594,-0.00090915,-0.00007780,-0.000 03797,-0.00072687,0.00007644,0.00019465,-0.00020365,-0.00062810,-0.000 34179,0.00050342,0.00048863,-0.00012131,0.00008303,0.00012817,-0.00002 344,-0.00007487,0.00002199,-0.00006834,-0.00013114,-0.00006289,-0.0005 6150,0.00019028,0.00034517,-0.00083843,0.00033277,-0.00036931,0.000618 82,-0.00020562,-0.00007291,0.00033300,-0.00008090,0.00036808,-0.001700 85,-0.00207674,-0.00014994,-0.00055172,-0.04254230,-0.00552744,-0.0003 4403,0.00027326,0.00021233,0.00018597,0.00023572,-0.00008626,0.0000898 7,-0.00025541,-0.00000721,0.05436132,-0.18660759,-0.05389973,0.0053515 4,-0.00166513,-0.00476339,-0.05700182,0.23386137,0.00014299,0.00058636 ,-0.00015575,-0.00187101,0.00040362,-0.00236024,-0.00035843,0.00010893 ,0.00005773,0.00020730,-0.00024912,-0.00043724,0.00015821,0.00006458,0 .00021099,0.00001257,-0.00003335,0.00002029,0.00018790,-0.00002799,0.0 0012509,0.00047044,0.00032527,0.00018246,-0.00033348,-0.00021637,0.000 05015,0.00007884,0.00002916,-0.00008664,-0.00004978,0.00020939,-0.0001 2130,0.00400973,-0.00017550,0.00573409,0.00000110,0.00206155,0.0068963 3,-0.00022193,-0.00020940,-0.00026477,0.00017216,0.00011035,0.00023850 ,-0.00019134,-0.00002747,-0.00045863,0.01660951,-0.05543623,-0.0584622 5,0.01124814,-0.01152766,-0.00011833,-0.03027300,0.06400382,0.04894962 ||0.00003973,-0.00005886,-0.00005241,-0.00156050,-0.00071354,-0.002744 06,-0.00719591,0.00376434,-0.00748471,-0.00002821,0.00008132,0.0000065 7,-0.00001305,0.00001964,0.00000681,0.00001437,-0.00001971,-0.00000361 ,-0.00001494,-0.00000056,0.00000378,0.00000077,-0.00000676,0.00000004, 0.00156948,0.00067919,0.00276174,0.00002129,0.00000845,-0.00000755,0.0 0722337,-0.00375002,0.00748471,-0.00000873,-0.00000937,-0.00000393,-0. 00004406,0.00001734,0.00003505,-0.00000201,-0.00002467,0.00001273,0.00 000368,0.00000401,0.00000006,-0.00000548,0.00000812,-0.00000866,0.0000 0809,-0.00000558,-0.00000275,-0.00000418,0.00000287,-0.00000055,-0.000 00370,0.00000379,-0.00000324|||@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 17:18:41 2018.