Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9652. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=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 -3.01061 0.18063 -0.53085 C -1.96904 1.109 -0.55409 C -0.72863 0.80043 0.02496 C -0.5358 -0.45913 0.62369 C -1.58605 -1.39169 0.63642 C -2.81766 -1.07121 0.06481 H -3.96996 0.42711 -0.98192 H -2.12101 2.07753 -1.02945 H -1.43642 -2.37064 1.08799 H -3.62828 -1.79845 0.07677 S 2.08515 -0.2902 0.00741 O 1.70066 1.33616 -0.04373 O 1.80773 -0.98006 -1.24758 C 0.78857 -0.80169 1.20254 H 0.96164 -0.2698 2.15668 H 0.88989 -1.8785 1.4238 C 0.35701 1.83635 0.00172 H 0.32927 2.4593 0.92159 H 0.28628 2.4945 -0.89012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,7) 1.0884 estimate D2E/DX2 ! ! R4 R(2,3) 1.4033 estimate D2E/DX2 ! ! R5 R(2,8) 1.0895 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,17) 1.5008 estimate D2E/DX2 ! ! R8 R(4,5) 1.4046 estimate D2E/DX2 ! ! R9 R(4,14) 1.4854 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0884 estimate D2E/DX2 ! ! R12 R(6,10) 1.0891 estimate D2E/DX2 ! ! R13 R(11,12) 1.672 estimate D2E/DX2 ! ! R14 R(11,13) 1.4587 estimate D2E/DX2 ! ! R15 R(11,14) 1.836 estimate D2E/DX2 ! ! R16 R(12,17) 1.4345 estimate D2E/DX2 ! ! R17 R(14,15) 1.106 estimate D2E/DX2 ! ! R18 R(14,16) 1.104 estimate D2E/DX2 ! ! R19 R(17,18) 1.1113 estimate D2E/DX2 ! ! R20 R(17,19) 1.1107 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9472 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0236 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0277 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4389 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.6399 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.9207 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.5567 estimate D2E/DX2 ! ! A8 A(2,3,17) 118.7681 estimate D2E/DX2 ! ! A9 A(4,3,17) 121.6714 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.6984 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.6145 estimate D2E/DX2 ! ! A12 A(5,4,14) 120.6657 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2564 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.8769 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.8654 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1001 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.9522 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.9466 estimate D2E/DX2 ! ! A19 A(12,11,13) 112.9527 estimate D2E/DX2 ! ! A20 A(12,11,14) 97.3827 estimate D2E/DX2 ! ! A21 A(13,11,14) 107.0953 estimate D2E/DX2 ! ! A22 A(11,12,17) 123.6158 estimate D2E/DX2 ! ! A23 A(4,14,11) 108.1633 estimate D2E/DX2 ! ! A24 A(4,14,15) 111.395 estimate D2E/DX2 ! ! A25 A(4,14,16) 112.6357 estimate D2E/DX2 ! ! A26 A(11,14,15) 108.486 estimate D2E/DX2 ! ! A27 A(11,14,16) 109.7174 estimate D2E/DX2 ! ! A28 A(15,14,16) 106.3687 estimate D2E/DX2 ! ! A29 A(3,17,12) 115.938 estimate D2E/DX2 ! ! A30 A(3,17,18) 110.8585 estimate D2E/DX2 ! ! A31 A(3,17,19) 112.0491 estimate D2E/DX2 ! ! A32 A(12,17,18) 104.1864 estimate D2E/DX2 ! ! A33 A(12,17,19) 103.9358 estimate D2E/DX2 ! ! A34 A(18,17,19) 109.3236 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.4486 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.281 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9935 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.2769 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0614 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.5686 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.6193 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0107 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.4519 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -178.8496 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.2769 estimate D2E/DX2 ! ! D12 D(8,2,3,17) 1.4216 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0711 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 178.2579 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 179.2095 estimate D2E/DX2 ! ! D16 D(17,3,4,14) -2.4615 estimate D2E/DX2 ! ! D17 D(2,3,17,12) -149.7725 estimate D2E/DX2 ! ! D18 D(2,3,17,18) 91.7395 estimate D2E/DX2 ! ! D19 D(2,3,17,19) -30.6981 estimate D2E/DX2 ! ! D20 D(4,3,17,12) 30.9414 estimate D2E/DX2 ! ! D21 D(4,3,17,18) -87.5466 estimate D2E/DX2 ! ! D22 D(4,3,17,19) 150.0158 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.3127 estimate D2E/DX2 ! ! D24 D(3,4,5,9) 179.2726 estimate D2E/DX2 ! ! D25 D(14,4,5,6) -178.6238 estimate D2E/DX2 ! ! D26 D(14,4,5,9) 0.9616 estimate D2E/DX2 ! ! D27 D(3,4,14,11) -45.0717 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 74.0678 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -166.5054 estimate D2E/DX2 ! ! D30 D(5,4,14,11) 133.2408 estimate D2E/DX2 ! ! D31 D(5,4,14,15) -107.6197 estimate D2E/DX2 ! ! D32 D(5,4,14,16) 11.8071 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.3191 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9491 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.2663 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.3636 estimate D2E/DX2 ! ! D37 D(13,11,12,17) 74.7369 estimate D2E/DX2 ! ! D38 D(14,11,12,17) -37.3974 estimate D2E/DX2 ! ! D39 D(12,11,14,4) 59.2819 estimate D2E/DX2 ! ! D40 D(12,11,14,15) -61.6819 estimate D2E/DX2 ! ! D41 D(12,11,14,16) -177.4976 estimate D2E/DX2 ! ! D42 D(13,11,14,4) -57.5425 estimate D2E/DX2 ! ! D43 D(13,11,14,15) -178.5063 estimate D2E/DX2 ! ! D44 D(13,11,14,16) 65.678 estimate D2E/DX2 ! ! D45 D(11,12,17,3) -3.2115 estimate D2E/DX2 ! ! D46 D(11,12,17,18) 118.8855 estimate D2E/DX2 ! ! D47 D(11,12,17,19) -126.6337 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010609 0.180634 -0.530851 2 6 0 -1.969044 1.109003 -0.554085 3 6 0 -0.728631 0.800427 0.024957 4 6 0 -0.535804 -0.459128 0.623694 5 6 0 -1.586047 -1.391687 0.636424 6 6 0 -2.817659 -1.071210 0.064810 7 1 0 -3.969963 0.427109 -0.981923 8 1 0 -2.121014 2.077533 -1.029449 9 1 0 -1.436421 -2.370642 1.087993 10 1 0 -3.628282 -1.798447 0.076769 11 16 0 2.085154 -0.290197 0.007410 12 8 0 1.700661 1.336160 -0.043731 13 8 0 1.807733 -0.980060 -1.247578 14 6 0 0.788574 -0.801686 1.202537 15 1 0 0.961641 -0.269797 2.156684 16 1 0 0.889887 -1.878504 1.423796 17 6 0 0.357008 1.836350 0.001722 18 1 0 0.329266 2.459302 0.921589 19 1 0 0.286282 2.494496 -0.890124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395445 0.000000 3 C 2.429092 1.403258 0.000000 4 C 2.804805 2.429069 1.407887 0.000000 5 C 2.421591 2.795970 2.431958 1.404578 0.000000 6 C 1.399698 2.420022 2.805112 2.427727 1.395104 7 H 1.088382 2.156780 3.414587 3.893183 3.407363 8 H 2.153649 1.089549 2.163678 3.417663 3.885461 9 H 3.407012 3.884332 3.418580 2.163463 1.088419 10 H 2.160436 3.406510 3.894202 3.414136 2.156245 11 S 5.145698 4.325455 3.017806 2.697733 3.884154 12 O 4.875304 3.711980 2.488612 2.944536 4.325068 13 O 5.007727 4.371403 3.350018 3.043878 3.903414 14 C 4.289916 3.786939 2.501074 1.485390 2.511456 15 H 4.817105 4.223538 2.923467 2.151336 3.171836 16 H 4.824372 4.583743 3.428268 2.165037 2.643330 17 C 3.790234 2.499695 1.500763 2.540311 3.820803 18 H 4.296123 3.046826 2.162166 3.058483 4.310436 19 H 4.043826 2.668147 2.176532 3.419264 4.575848 6 7 8 9 10 6 C 0.000000 7 H 2.160651 0.000000 8 H 3.405481 2.478865 0.000000 9 H 2.154819 4.304741 4.973780 0.000000 10 H 1.089094 2.488107 4.303347 2.480773 0.000000 11 S 4.964962 6.177196 4.936909 4.230532 5.909567 12 O 5.120784 5.819154 4.015778 4.986227 6.183681 13 O 4.808838 5.952518 4.983122 4.232392 5.654548 14 C 3.791040 5.378241 4.662335 2.724949 4.665780 15 H 4.393325 5.887041 5.016389 3.362492 5.265948 16 H 4.030442 5.892493 5.543840 2.401390 4.715373 17 C 4.305391 4.655770 2.694824 4.700548 5.394434 18 H 4.806425 5.122161 3.155340 5.145260 5.874039 19 H 4.822925 4.732667 2.447109 5.527225 5.889656 11 12 13 14 15 11 S 0.000000 12 O 1.671971 0.000000 13 O 1.458721 2.612582 0.000000 14 C 1.836047 2.637323 2.659618 0.000000 15 H 2.425299 2.822601 3.579015 1.106008 0.000000 16 H 2.440806 3.625611 2.964099 1.103973 1.769240 17 C 2.740205 1.434454 3.405513 2.930433 3.073320 18 H 3.388010 2.018419 4.326703 3.305138 3.061591 19 H 3.434534 2.014595 3.809872 3.936539 4.168988 16 17 18 19 16 H 0.000000 17 C 4.013277 0.000000 18 H 4.402621 1.111303 0.000000 19 H 4.984144 1.110652 1.812565 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.950166 0.449672 0.443888 2 6 0 1.859740 1.302796 0.269479 3 6 0 0.635851 0.804737 -0.202923 4 6 0 0.509641 -0.567284 -0.492363 5 6 0 1.608997 -1.421603 -0.306909 6 6 0 2.823425 -0.914154 0.155667 7 1 0 3.896327 0.843221 0.810595 8 1 0 1.960534 2.361454 0.506547 9 1 0 1.511197 -2.484776 -0.518462 10 1 0 3.672353 -1.581282 0.298448 11 16 0 -2.114369 -0.397425 0.110535 12 8 0 -1.818718 1.214585 -0.220376 13 8 0 -1.795278 -0.763608 1.486020 14 6 0 -0.796240 -1.102688 -0.955396 15 1 0 -1.001447 -0.815126 -2.003467 16 1 0 -0.839639 -2.205275 -0.921101 17 6 0 -0.504433 1.760066 -0.401387 18 1 0 -0.513957 2.154476 -1.440302 19 1 0 -0.466367 2.609042 0.313692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720889 0.7881617 0.6593767 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.575005153310 0.849757216872 0.838826588752 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.514399960888 2.461928129814 0.509241940100 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 1.201583324927 1.520732110215 -0.383468324826 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 0.963081185952 -1.072012320356 -0.930431488404 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.040563828757 -2.686441069619 -0.579973738248 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.335499504865 -1.727499807659 0.294167697552 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 7.362990881522 1.593455880937 1.531803469786 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.704872887031 4.462500729362 0.957235455585 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.855748740198 -4.695546137859 -0.979750491125 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 6.939741338100 -2.988190597096 0.563984100934 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 S11 Shell 11 SPD 6 bf 29 - 37 -3.995578130171 -0.751023783141 0.208881090615 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 O12 Shell 12 SP 6 bf 38 - 41 -3.436879166278 2.295233344824 -0.416450541217 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 O13 Shell 13 SP 6 bf 42 - 45 -3.392584382995 -1.443010595452 2.808171055503 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 -1.504676324749 -2.083779137884 -1.805437219244 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 -1.892460025454 -1.540365191598 -3.786004453897 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.586688694037 -4.167365883892 -1.740629147907 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 -0.953240313693 3.326042454503 -0.758511625962 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 -0.971238319423 4.071369878465 -2.721776042712 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 -0.881306252561 4.930374401654 0.592792566889 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 344.5166876099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772089453103E-01 A.U. after 22 cycles NFock= 21 Conv=0.50D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57990 -0.56725 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17443 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.03573 0.31781 -0.18348 -0.29507 0.18297 2 1PX -0.02043 -0.11109 0.03774 0.04991 0.04416 3 1PY -0.00580 -0.04053 0.03609 -0.03473 -0.14213 4 1PZ -0.00691 -0.04202 0.01860 0.00899 -0.01203 5 2 C 1S 0.05697 0.34203 -0.09842 -0.30887 -0.19515 6 1PX -0.02430 -0.02682 -0.05761 -0.04201 0.16311 7 1PY -0.02306 -0.11714 0.05820 0.02391 -0.04633 8 1PZ -0.00957 -0.03182 -0.00511 -0.00847 0.04527 9 3 C 1S 0.15491 0.37769 0.06916 -0.05804 -0.39549 10 1PX -0.04274 0.07702 -0.13681 -0.08760 0.02961 11 1PY -0.03902 -0.05921 0.06419 -0.17607 -0.08998 12 1PZ -0.00762 0.00820 -0.02403 -0.06267 0.00664 13 4 C 1S 0.19458 0.34956 -0.04125 0.38891 -0.09619 14 1PX -0.05638 0.10114 -0.08502 -0.08821 0.08684 15 1PY 0.01967 0.05662 0.05000 -0.11833 -0.14884 16 1PZ 0.00798 0.03381 -0.01973 -0.05006 0.00393 17 5 C 1S 0.07680 0.32294 -0.16513 0.21084 0.25499 18 1PX -0.03218 0.00439 -0.03383 -0.14502 0.12127 19 1PY 0.03038 0.12373 -0.04252 0.00397 0.00505 20 1PZ -0.00084 0.02150 -0.01827 -0.04451 0.03820 21 6 C 1S 0.03879 0.31538 -0.19849 -0.10293 0.37635 22 1PX -0.02194 -0.09701 0.04158 -0.05713 -0.03212 23 1PY 0.00956 0.07478 -0.03667 -0.10402 0.00178 24 1PZ -0.00437 -0.01678 0.00614 -0.03642 -0.00979 25 7 H 1S 0.00741 0.09044 -0.05954 -0.11856 0.07470 26 8 H 1S 0.01624 0.10327 -0.01907 -0.13359 -0.10110 27 9 H 1S 0.02611 0.09301 -0.05304 0.10820 0.10442 28 10 H 1S 0.00834 0.08982 -0.06508 -0.03931 0.15807 29 11 S 1S 0.57343 -0.16796 -0.05309 0.02659 0.08318 30 1PX 0.18068 -0.00706 0.02524 0.06852 -0.01271 31 1PY 0.00907 0.03230 0.17731 -0.05010 0.14032 32 1PZ 0.17273 -0.12590 -0.18236 -0.16482 -0.05021 33 1D 0 0.04642 -0.02785 -0.04171 -0.02203 -0.01828 34 1D+1 0.00803 -0.01164 -0.01764 -0.02248 -0.00243 35 1D-1 -0.03035 0.01488 0.01052 0.01860 -0.00605 36 1D+2 -0.01174 0.00535 -0.01145 0.00945 -0.02365 37 1D-2 -0.00447 0.00419 0.01567 -0.00949 0.00717 38 12 O 1S 0.28674 0.04790 0.62553 -0.17032 0.43314 39 1PX 0.06856 0.05933 0.19119 -0.05577 -0.05897 40 1PY -0.12483 0.03424 -0.00036 -0.04990 -0.09655 41 1PZ 0.03415 -0.02235 -0.02805 -0.01730 0.01975 42 13 O 1S 0.47865 -0.25615 -0.33197 -0.23449 -0.09930 43 1PX -0.03300 0.02938 0.03627 0.03361 0.00041 44 1PY 0.07716 -0.02919 -0.00916 -0.03138 0.01706 45 1PZ -0.26288 0.10949 0.11418 0.04293 0.01596 46 14 C 1S 0.23714 0.08122 0.03029 0.44594 -0.06248 47 1PX -0.02371 0.08406 -0.00719 0.09486 -0.03072 48 1PY 0.05884 0.02476 0.04057 0.01500 -0.02363 49 1PZ 0.07846 -0.00228 -0.01661 0.01393 -0.00404 50 15 H 1S 0.08259 0.03725 0.02934 0.18717 -0.02675 51 16 H 1S 0.08334 0.02787 -0.00767 0.19464 -0.01522 52 17 C 1S 0.13840 0.17023 0.36039 -0.16165 -0.27354 53 1PX -0.03384 0.04594 -0.14918 0.02104 -0.20559 54 1PY -0.07554 -0.04640 -0.08137 -0.02183 -0.00200 55 1PZ 0.01619 0.00655 0.01613 -0.02699 0.00384 56 18 H 1S 0.04504 0.06658 0.13794 -0.06159 -0.12117 57 19 H 1S 0.04193 0.06477 0.13037 -0.08934 -0.12504 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 1 1 C 1S -0.28324 0.24965 -0.17780 -0.18813 -0.20468 2 1PX 0.04487 0.12301 0.02666 -0.12724 -0.08330 3 1PY -0.14700 -0.12008 -0.20097 0.17251 -0.14030 4 1PZ -0.01336 0.01473 -0.02880 -0.00641 -0.05254 5 2 C 1S -0.30932 -0.13755 -0.13249 0.31339 0.11180 6 1PX -0.11909 0.12389 -0.21328 -0.04146 -0.23510 7 1PY 0.02668 0.02521 -0.00370 0.18038 0.01846 8 1PZ -0.03193 0.04041 -0.06723 0.02102 -0.07044 9 3 C 1S 0.02668 -0.18255 0.23770 -0.13987 0.16362 10 1PX -0.12862 -0.17100 -0.06496 0.14600 0.15110 11 1PY 0.00846 0.14586 0.07414 0.30332 0.05242 12 1PZ -0.04357 -0.03746 -0.00945 0.10265 0.05281 13 4 C 1S 0.07489 -0.19303 -0.16120 -0.25310 -0.12622 14 1PX 0.15117 -0.19073 0.00128 0.08267 -0.11633 15 1PY -0.03962 -0.07803 0.20599 -0.26096 0.12342 16 1PZ 0.03225 -0.07522 0.05511 -0.01390 -0.05461 17 5 C 1S 0.34551 -0.12297 -0.03926 0.32048 -0.14930 18 1PX 0.05209 0.13262 0.23153 0.06169 0.21539 19 1PY -0.00055 -0.06397 0.00271 -0.18307 -0.01257 20 1PZ 0.01351 0.02908 0.07557 -0.01228 0.05116 21 6 C 1S 0.16989 0.27188 0.26244 -0.05532 0.20893 22 1PX -0.10191 0.13743 0.02773 -0.15718 0.07409 23 1PY -0.15996 0.06583 -0.10310 -0.21822 -0.12488 24 1PZ -0.06100 0.05361 -0.00962 -0.08697 -0.00472 25 7 H 1S -0.13803 0.15176 -0.11405 -0.11384 -0.18172 26 8 H 1S -0.13454 -0.03366 -0.08266 0.24651 0.03862 27 9 H 1S 0.15214 -0.02694 -0.04106 0.24964 -0.07715 28 10 H 1S 0.08225 0.16479 0.16596 -0.02447 0.17948 29 11 S 1S -0.22250 0.00795 0.35015 0.15177 -0.29712 30 1PX -0.05611 0.07149 0.02059 -0.00508 0.00106 31 1PY -0.06075 -0.17853 0.09497 -0.02703 -0.02839 32 1PZ 0.18549 -0.07078 -0.11446 -0.05803 -0.01110 33 1D 0 0.02962 0.01206 -0.02341 -0.00319 0.00671 34 1D+1 0.02319 -0.01484 -0.01149 -0.00597 -0.00561 35 1D-1 -0.01077 0.01948 0.00232 0.00736 0.00313 36 1D+2 0.01404 0.02817 -0.01680 -0.00666 -0.00350 37 1D-2 0.00424 -0.01284 0.00615 -0.00658 -0.00744 38 12 O 1S -0.03996 -0.24067 -0.19236 -0.00988 0.20683 39 1PX 0.14976 0.16741 -0.10767 -0.03657 -0.05966 40 1PY 0.20094 0.15141 -0.28472 -0.01873 0.09291 41 1PZ -0.02207 -0.06618 0.04776 0.01340 -0.01936 42 13 O 1S 0.29132 -0.02801 -0.32223 -0.11932 0.30769 43 1PX -0.02086 0.01789 -0.00584 -0.01219 0.03203 44 1PY 0.00053 -0.04206 0.04363 -0.00283 -0.06215 45 1PZ -0.00101 -0.01522 -0.08311 -0.04581 0.17358 46 14 C 1S -0.26096 0.32738 -0.12668 0.09283 0.24588 47 1PX 0.08940 -0.08035 -0.17921 -0.12730 -0.02550 48 1PY -0.02482 -0.04386 0.10276 -0.13030 -0.09303 49 1PZ 0.00391 -0.04209 0.05287 -0.02629 -0.19548 50 15 H 1S -0.13012 0.17204 -0.05209 0.05156 0.21435 51 16 H 1S -0.10166 0.17164 -0.11247 0.12374 0.16663 52 17 C 1S 0.29790 0.32566 0.02520 0.07284 -0.19853 53 1PX -0.03505 -0.01379 0.24014 0.03425 -0.01501 54 1PY 0.03577 0.08800 -0.06865 0.12857 -0.10315 55 1PZ -0.00676 -0.03948 0.00165 0.02828 0.04944 56 18 H 1S 0.13886 0.18010 -0.00249 0.04491 -0.14359 57 19 H 1S 0.13760 0.16293 -0.01149 0.10597 -0.12046 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57990 -0.56725 1 1 C 1S 0.07062 -0.06366 -0.04037 0.15704 -0.04721 2 1PX 0.28187 -0.00386 0.09862 0.02977 -0.26676 3 1PY 0.09113 0.20516 -0.17950 0.03639 0.00379 4 1PZ 0.09965 0.06061 0.04067 0.05135 -0.05667 5 2 C 1S -0.00091 0.12164 0.00715 -0.13431 0.03482 6 1PX 0.01970 0.12992 -0.21951 -0.02456 0.20402 7 1PY 0.24668 0.14400 0.06631 -0.25653 0.05534 8 1PZ 0.04392 0.11210 0.03020 0.01158 0.12432 9 3 C 1S 0.06494 0.00212 0.01750 0.16380 -0.19068 10 1PX -0.20311 -0.11453 0.07734 -0.15203 -0.15276 11 1PY 0.14763 -0.17595 0.05864 0.09809 -0.03101 12 1PZ -0.05720 0.03247 0.22024 0.10867 0.04624 13 4 C 1S 0.07894 0.03202 0.09506 -0.20780 0.04336 14 1PX -0.16264 -0.18182 -0.04110 0.06427 -0.13270 15 1PY -0.08481 0.15890 -0.16578 0.03851 -0.02855 16 1PZ -0.10262 0.07640 0.10410 0.10115 -0.04455 17 5 C 1S 0.05145 0.00926 -0.09743 0.13779 -0.03221 18 1PX -0.07156 0.15462 -0.18515 0.02244 0.17052 19 1PY -0.23884 -0.15511 0.04439 -0.19488 0.21822 20 1PZ -0.07876 0.06579 0.01961 0.01275 0.09285 21 6 C 1S 0.01634 0.04394 0.06563 -0.14794 0.07911 22 1PX 0.22499 0.03887 0.20315 -0.18030 -0.23958 23 1PY -0.13193 -0.28153 0.05866 0.11928 0.02091 24 1PZ 0.03986 -0.01495 0.11120 -0.00573 -0.06156 25 7 H 1S 0.23488 0.02918 0.00267 0.12022 -0.19926 26 8 H 1S 0.16148 0.17346 0.04335 -0.24554 0.09344 27 9 H 1S 0.18726 0.08270 -0.06589 0.20305 -0.19396 28 10 H 1S 0.17747 0.15627 0.12512 -0.22501 -0.10404 29 11 S 1S -0.14037 -0.01167 0.02147 -0.07911 -0.06594 30 1PX -0.03523 0.17939 0.01266 0.08754 0.08653 31 1PY 0.26570 -0.19159 -0.06898 0.01357 0.22386 32 1PZ 0.05227 -0.02040 0.13565 -0.03924 0.02117 33 1D 0 -0.02365 0.00555 -0.00616 -0.02113 -0.01822 34 1D+1 0.00771 -0.00417 0.01553 -0.00473 -0.00157 35 1D-1 -0.01157 0.00567 0.01955 0.02167 0.03073 36 1D+2 -0.03058 0.04244 0.00767 -0.01109 -0.00158 37 1D-2 0.01938 -0.00185 -0.01072 0.01357 0.02282 38 12 O 1S 0.01753 -0.08720 0.04474 -0.05732 -0.12716 39 1PX -0.16919 0.37078 0.02330 0.22133 0.08448 40 1PY -0.26658 0.14093 0.18250 -0.10666 -0.15134 41 1PZ 0.10890 -0.07116 0.29420 0.16608 0.28282 42 13 O 1S 0.15091 -0.08024 -0.18417 0.08039 0.07079 43 1PX 0.01715 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0.09141 -0.00647 0.01443 0.16804 -0.00820 10 1PX -0.01921 -0.05914 -0.07690 0.12823 0.01193 11 1PY -0.00760 -0.04381 -0.11861 -0.12876 0.01120 12 1PZ -0.00654 -0.03797 -0.04342 0.01835 0.00491 13 4 C 1S 0.06990 -0.01548 -0.04727 -0.13438 0.00731 14 1PX 0.04919 0.02754 0.06707 -0.16018 0.01361 15 1PY -0.14239 -0.05091 -0.12423 -0.11978 0.01699 16 1PZ -0.01082 0.00840 -0.00328 -0.07558 -0.00753 17 5 C 1S -0.01518 -0.14582 -0.31550 0.02956 -0.00351 18 1PX 0.18168 -0.03527 -0.01568 0.04771 -0.00347 19 1PY -0.08930 0.05102 0.26680 0.33256 -0.00619 20 1PZ 0.04021 -0.00621 0.03960 0.07408 0.00177 21 6 C 1S -0.35161 -0.01887 -0.05807 -0.08425 0.00508 22 1PX -0.25259 -0.17159 -0.14490 0.26650 -0.00100 23 1PY 0.24516 -0.01077 -0.17907 -0.23228 -0.00063 24 1PZ -0.03540 -0.05385 -0.07668 0.03917 -0.00139 25 7 H 1S 0.22993 -0.32951 -0.31477 0.28728 -0.00164 26 8 H 1S -0.30270 0.00165 -0.20304 -0.21461 0.00854 27 9 H 1S -0.05294 0.13232 0.44375 0.25663 0.00098 28 10 H 1S 0.53579 0.12695 0.04834 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1D+2 0.05198 37 1D-2 0.00000 0.01775 38 12 O 1S 0.00000 0.00000 1.86245 39 1PX 0.00000 0.00000 0.00000 1.38013 40 1PY 0.00000 0.00000 0.00000 0.00000 1.46550 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.87778 42 13 O 1S 0.00000 1.88394 43 1PX 0.00000 0.00000 1.77187 44 1PY 0.00000 0.00000 0.00000 1.65140 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.36795 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 1.13317 47 1PX 0.00000 1.11516 48 1PY 0.00000 0.00000 1.18801 49 1PZ 0.00000 0.00000 0.00000 1.17273 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.80712 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 0.81078 52 17 C 1S 0.00000 1.09685 53 1PX 0.00000 0.00000 0.80119 54 1PY 0.00000 0.00000 0.00000 0.99357 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.11936 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 0.86076 57 19 H 1S 0.00000 0.85355 Gross orbital populations: 1 1 1 C 1S 1.10479 2 1PX 1.04667 3 1PY 0.99013 4 1PZ 1.02286 5 2 C 1S 1.10515 6 1PX 0.97072 7 1PY 1.06044 8 1PZ 0.98888 9 3 C 1S 1.10108 10 1PX 0.98443 11 1PY 0.98574 12 1PZ 1.04007 13 4 C 1S 1.07875 14 1PX 0.92136 15 1PY 0.94390 16 1PZ 0.95549 17 5 C 1S 1.10822 18 1PX 0.98561 19 1PY 1.06835 20 1PZ 1.03208 21 6 C 1S 1.10528 22 1PX 1.02437 23 1PY 1.00492 24 1PZ 0.97659 25 7 H 1S 0.85009 26 8 H 1S 0.85288 27 9 H 1S 0.84620 28 10 H 1S 0.85443 29 11 S 1S 1.83438 30 1PX 1.07473 31 1PY 0.73857 32 1PZ 0.76695 33 1D 0 0.09151 34 1D+1 0.09338 35 1D-1 0.10802 36 1D+2 0.05198 37 1D-2 0.01775 38 12 O 1S 1.86245 39 1PX 1.38013 40 1PY 1.46550 41 1PZ 1.87778 42 13 O 1S 1.88394 43 1PX 1.77187 44 1PY 1.65140 45 1PZ 1.36795 46 14 C 1S 1.13317 47 1PX 1.11516 48 1PY 1.18801 49 1PZ 1.17273 50 15 H 1S 0.80712 51 16 H 1S 0.81078 52 17 C 1S 1.09685 53 1PX 0.80119 54 1PY 0.99357 55 1PZ 1.11936 56 18 H 1S 0.86076 57 19 H 1S 0.85355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164447 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125197 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111326 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.899500 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194253 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111150 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850091 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852885 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846205 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854431 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.777251 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.585866 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.675153 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.609073 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.807119 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.810779 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.010966 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860758 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.853551 Mulliken charges: 1 1 C -0.164447 2 C -0.125197 3 C -0.111326 4 C 0.100500 5 C -0.194253 6 C -0.111150 7 H 0.149909 8 H 0.147115 9 H 0.153795 10 H 0.145569 11 S 1.222749 12 O -0.585866 13 O -0.675153 14 C -0.609073 15 H 0.192881 16 H 0.189221 17 C -0.010966 18 H 0.139242 19 H 0.146449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014537 2 C 0.021918 3 C -0.111326 4 C 0.100500 5 C -0.040458 6 C 0.034419 11 S 1.222749 12 O -0.585866 13 O -0.675153 14 C -0.226970 17 C 0.274724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6184 Y= 0.1599 Z= -3.7743 Tot= 3.8280 N-N= 3.445166876099D+02 E-N=-6.173553778541D+02 KE=-3.445379263130D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160610 -0.946822 2 O -1.103384 -1.079033 3 O -1.066610 -0.930375 4 O -0.999372 -0.990452 5 O -0.981918 -0.939560 6 O -0.920227 -0.884581 7 O -0.864863 -0.843798 8 O -0.808202 -0.729557 9 O -0.784475 -0.773745 10 O -0.704610 -0.677336 11 O -0.649154 -0.585668 12 O -0.614001 -0.546834 13 O -0.605531 -0.563888 14 O -0.579895 -0.574314 15 O -0.567248 -0.527875 16 O -0.547351 -0.484169 17 O -0.528226 -0.507404 18 O -0.526361 -0.456188 19 O -0.514897 -0.487301 20 O -0.490340 -0.426837 21 O -0.477016 -0.449573 22 O -0.468104 -0.387542 23 O -0.447663 -0.433641 24 O -0.439972 -0.360069 25 O -0.406693 -0.299235 26 O -0.398219 -0.294310 27 O -0.359302 -0.384733 28 O -0.351571 -0.381441 29 O -0.323497 -0.280617 30 V 0.000631 -0.244961 31 V 0.004607 -0.274506 32 V 0.011890 -0.160593 33 V 0.030057 -0.154391 34 V 0.053171 -0.121435 35 V 0.090118 -0.236923 36 V 0.115164 -0.137757 37 V 0.123885 -0.211235 38 V 0.138620 -0.195342 39 V 0.160813 -0.229686 40 V 0.169831 -0.217472 41 V 0.174435 -0.173056 42 V 0.178790 -0.214514 43 V 0.181034 -0.221548 44 V 0.188141 -0.220745 45 V 0.193079 -0.243352 46 V 0.200373 -0.248418 47 V 0.202286 -0.261651 48 V 0.209570 -0.247694 49 V 0.211051 -0.232294 50 V 0.216525 -0.130286 51 V 0.220709 -0.229564 52 V 0.222612 -0.147367 53 V 0.223793 -0.208088 54 V 0.227153 -0.189567 55 V 0.237557 -0.121035 56 V 0.241777 -0.103812 57 V 0.274403 -0.031708 Total kinetic energy from orbitals=-3.445379263130D+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 -0.000034180 0.000033633 0.000064499 2 6 -0.000027603 -0.000038327 -0.000018089 3 6 0.000027162 -0.000000792 -0.000070149 4 6 -0.000020483 -0.000042378 -0.000045881 5 6 -0.000041919 0.000026505 0.000033421 6 6 -0.000059573 0.000035238 0.000098733 7 1 0.000000862 0.000004992 0.000010924 8 1 -0.000001821 -0.000005819 -0.000002698 9 1 -0.000003378 0.000005179 0.000004561 10 1 0.000002417 0.000013773 0.000014295 11 16 0.000074209 -0.000019830 0.000052356 12 8 -0.000216882 0.000118077 0.000249449 13 8 0.000108857 0.000198302 -0.000022945 14 6 -0.000014467 -0.000083912 -0.000066086 15 1 -0.000004817 -0.000022148 -0.000015545 16 1 -0.000001999 0.000006327 -0.000018029 17 6 0.000134006 0.000024309 -0.000185207 18 1 0.000021109 -0.000099173 -0.000211035 19 1 0.000058501 -0.000153953 0.000127426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249449 RMS 0.000082193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263208 RMS 0.000093700 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12345 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21046 0.21784 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33247 0.34865 0.34918 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46253 Eigenvalues --- 0.92148 RFO step: Lambda=-2.13630769D-05 EMin= 1.07668542D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689420 RMS(Int)= 0.00002378 Iteration 2 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R2 2.64505 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R4 2.65177 0.00003 0.00000 0.00012 0.00012 2.65189 R5 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R6 2.66052 -0.00002 0.00000 0.00021 0.00021 2.66073 R7 2.83603 0.00001 0.00000 0.00006 0.00005 2.83608 R8 2.65427 0.00003 0.00000 0.00012 0.00012 2.65438 R9 2.80698 0.00007 0.00000 0.00040 0.00040 2.80737 R10 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R11 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R12 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R13 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R14 2.75658 -0.00009 0.00000 -0.00010 -0.00010 2.75648 R15 3.46963 0.00010 0.00000 0.00051 0.00051 3.47013 R16 2.71073 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R17 2.09005 -0.00002 0.00000 -0.00008 -0.00008 2.08998 R18 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R19 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R20 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 A1 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A2 2.09481 0.00000 0.00000 0.00005 0.00005 2.09485 A3 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A4 2.10205 0.00001 0.00000 0.00028 0.00028 2.10234 A5 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A6 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A7 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08649 A8 2.07289 0.00007 0.00000 -0.00061 -0.00060 2.07229 A9 2.12357 -0.00007 0.00000 0.00072 0.00071 2.12427 A10 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A11 2.08767 -0.00007 0.00000 0.00100 0.00099 2.08866 A12 2.10601 0.00008 0.00000 -0.00063 -0.00063 2.10538 A13 2.09887 0.00001 0.00000 0.00031 0.00031 2.09918 A14 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A15 2.09205 -0.00001 0.00000 -0.00015 -0.00015 2.09190 A16 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A17 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A18 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A19 1.97140 -0.00016 0.00000 -0.00119 -0.00119 1.97021 A20 1.69965 -0.00009 0.00000 0.00057 0.00056 1.70021 A21 1.86917 0.00026 0.00000 0.00175 0.00175 1.87092 A22 2.15750 0.00002 0.00000 0.00045 0.00044 2.15795 A23 1.88781 0.00022 0.00000 0.00291 0.00290 1.89071 A24 1.94421 -0.00007 0.00000 -0.00113 -0.00113 1.94308 A25 1.96586 -0.00005 0.00000 -0.00012 -0.00012 1.96575 A26 1.89344 -0.00018 0.00000 -0.00164 -0.00164 1.89180 A27 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A28 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85597 A29 2.02350 0.00023 0.00000 0.00176 0.00175 2.02525 A30 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A31 1.95563 0.00004 0.00000 0.00049 0.00049 1.95611 A32 1.81840 -0.00017 0.00000 -0.00132 -0.00132 1.81708 A33 1.81402 -0.00003 0.00000 0.00006 0.00007 1.81409 A34 1.90806 0.00001 0.00000 -0.00019 -0.00020 1.90786 D1 -0.00783 -0.00005 0.00000 -0.00190 -0.00190 -0.00973 D2 3.12904 0.00002 0.00000 0.00173 0.00173 3.13077 D3 3.14148 -0.00006 0.00000 -0.00241 -0.00241 3.13907 D4 -0.00483 0.00002 0.00000 0.00122 0.00122 -0.00361 D5 0.00107 -0.00002 0.00000 -0.00084 -0.00084 0.00023 D6 -3.13406 0.00000 0.00000 -0.00045 -0.00045 -3.13451 D7 3.13495 -0.00002 0.00000 -0.00033 -0.00033 3.13462 D8 -0.00019 0.00000 0.00000 0.00006 0.00006 -0.00013 D9 0.00789 0.00008 0.00000 0.00299 0.00299 0.01088 D10 -3.12152 0.00013 0.00000 0.00773 0.00773 -3.11379 D11 -3.12897 0.00000 0.00000 -0.00065 -0.00065 -3.12962 D12 0.02481 0.00005 0.00000 0.00409 0.00409 0.02890 D13 -0.00124 -0.00003 0.00000 -0.00135 -0.00135 -0.00259 D14 3.11119 0.00001 0.00000 0.00341 0.00341 3.11460 D15 3.12780 -0.00008 0.00000 -0.00625 -0.00625 3.12155 D16 -0.04296 -0.00004 0.00000 -0.00148 -0.00148 -0.04444 D17 -2.61402 -0.00022 0.00000 -0.01164 -0.01164 -2.62567 D18 1.60116 -0.00009 0.00000 -0.01045 -0.01044 1.59071 D19 -0.53578 -0.00006 0.00000 -0.00988 -0.00988 -0.54567 D20 0.54003 -0.00017 0.00000 -0.00679 -0.00679 0.53324 D21 -1.52798 -0.00003 0.00000 -0.00559 -0.00559 -1.53357 D22 2.61827 -0.00001 0.00000 -0.00503 -0.00503 2.61324 D23 -0.00546 -0.00004 0.00000 -0.00136 -0.00136 -0.00682 D24 3.12890 0.00002 0.00000 0.00179 0.00179 3.13069 D25 -3.11757 -0.00008 0.00000 -0.00621 -0.00620 -3.12378 D26 0.01678 -0.00002 0.00000 -0.00305 -0.00305 0.01373 D27 -0.78665 0.00020 0.00000 0.00686 0.00686 -0.77979 D28 1.29273 0.00007 0.00000 0.00602 0.00602 1.29874 D29 -2.90607 0.00002 0.00000 0.00448 0.00448 -2.90158 D30 2.32549 0.00024 0.00000 0.01168 0.01168 2.33717 D31 -1.87832 0.00011 0.00000 0.01084 0.01084 -1.86748 D32 0.20607 0.00006 0.00000 0.00930 0.00930 0.21538 D33 0.00557 0.00007 0.00000 0.00247 0.00247 0.00804 D34 3.14070 0.00005 0.00000 0.00208 0.00208 -3.14040 D35 -3.12879 0.00000 0.00000 -0.00069 -0.00069 -3.12947 D36 0.00635 -0.00002 0.00000 -0.00107 -0.00107 0.00527 D37 1.30440 0.00019 0.00000 -0.00091 -0.00091 1.30350 D38 -0.65271 -0.00001 0.00000 -0.00281 -0.00280 -0.65551 D39 1.03466 -0.00014 0.00000 -0.00479 -0.00479 1.02987 D40 -1.07655 -0.00007 0.00000 -0.00418 -0.00418 -1.08074 D41 -3.09792 -0.00003 0.00000 -0.00284 -0.00284 -3.10076 D42 -1.00431 -0.00001 0.00000 -0.00426 -0.00426 -1.00857 D43 -3.11552 0.00006 0.00000 -0.00365 -0.00365 -3.11917 D44 1.14630 0.00011 0.00000 -0.00231 -0.00231 1.14399 D45 -0.05605 0.00021 0.00000 0.00859 0.00860 -0.04746 D46 2.07494 0.00010 0.00000 0.00754 0.00754 2.08248 D47 -2.21017 0.00004 0.00000 0.00684 0.00684 -2.20334 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036048 0.001800 NO RMS Displacement 0.006893 0.001200 NO Predicted change in Energy=-1.071428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012995 0.181944 -0.527947 2 6 0 -1.969132 1.107520 -0.556863 3 6 0 -0.727772 0.797882 0.019730 4 6 0 -0.535258 -0.461713 0.618748 5 6 0 -1.587401 -1.392160 0.635401 6 6 0 -2.820824 -1.069305 0.069075 7 1 0 -3.973636 0.430305 -0.975214 8 1 0 -2.121123 2.076215 -1.031872 9 1 0 -1.438704 -2.370491 1.088614 10 1 0 -3.633312 -1.794337 0.085916 11 16 0 2.091284 -0.285389 0.014515 12 8 0 1.701622 1.339590 -0.035261 13 8 0 1.826809 -0.970990 -1.245530 14 6 0 0.788292 -0.805352 1.199380 15 1 0 0.956725 -0.278019 2.156833 16 1 0 0.890121 -1.882996 1.416258 17 6 0 0.356428 1.835398 -0.001350 18 1 0 0.321517 2.461334 0.915789 19 1 0 0.290090 2.490219 -0.895578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395413 0.000000 3 C 2.429316 1.403321 0.000000 4 C 2.805065 2.429105 1.408000 0.000000 5 C 2.421467 2.795642 2.431932 1.404640 0.000000 6 C 1.399639 2.419865 2.805297 2.427987 1.395096 7 H 1.088376 2.156774 3.414771 3.893438 3.407283 8 H 2.153518 1.089543 2.163661 3.417688 3.885136 9 H 3.406844 3.884007 3.418556 2.163428 1.088414 10 H 2.160395 3.406381 3.894373 3.414343 2.156254 11 S 5.154254 4.330548 3.020030 2.700909 3.891422 12 O 4.879600 3.714884 2.489664 2.945514 4.327807 13 O 5.026717 4.382195 3.354947 3.051926 3.920729 14 C 4.290477 3.787725 2.502076 1.485599 2.511241 15 H 4.814384 4.224276 2.926142 2.150688 3.166803 16 H 4.824752 4.583855 3.428553 2.165126 2.643629 17 C 3.790017 2.499327 1.500791 2.540934 3.821132 18 H 4.289402 3.041150 2.161250 3.060473 4.309524 19 H 4.046438 2.670332 2.176657 3.418814 4.576214 6 7 8 9 10 6 C 0.000000 7 H 2.160636 0.000000 8 H 3.405284 2.478716 0.000000 9 H 2.154716 4.304617 4.973464 0.000000 10 H 1.089078 2.488141 4.303177 2.480658 0.000000 11 S 4.974566 6.186682 4.941302 4.238178 5.920559 12 O 5.125054 5.823991 4.018610 4.988932 6.188513 13 O 4.830977 5.973430 4.991720 4.250930 5.680102 14 C 3.791171 5.378816 4.663326 2.724231 4.665669 15 H 4.388023 5.883868 5.018307 3.355236 5.258931 16 H 4.030895 5.892931 5.544031 2.401755 4.715837 17 C 4.305484 4.655336 2.694110 4.701066 5.394499 18 H 4.801733 5.113640 3.147728 5.145364 5.868568 19 H 4.824785 4.735921 2.450291 5.527409 5.891844 11 12 13 14 15 11 S 0.000000 12 O 1.671787 0.000000 13 O 1.458667 2.611361 0.000000 14 C 1.836315 2.638046 2.661491 0.000000 15 H 2.424212 2.824324 3.579571 1.105969 0.000000 16 H 2.441316 3.626362 2.965510 1.103957 1.768852 17 C 2.740021 1.434058 3.403794 2.932886 3.079715 18 H 3.389521 2.016802 4.326436 3.312029 3.073717 19 H 3.431700 2.014079 3.803148 3.936730 4.174298 16 17 18 19 16 H 0.000000 17 C 4.015084 0.000000 18 H 4.409873 1.110927 0.000000 19 H 4.982934 1.110331 1.811870 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.954772 0.451346 0.440681 2 6 0 1.861992 1.302260 0.270521 3 6 0 0.637271 0.802215 -0.197799 4 6 0 0.511663 -0.570645 -0.484059 5 6 0 1.613023 -1.422995 -0.300978 6 6 0 2.829057 -0.912926 0.154415 7 1 0 3.902062 0.847051 0.802096 8 1 0 1.962575 2.361609 0.504543 9 1 0 1.516336 -2.486446 -0.511616 10 1 0 3.679893 -1.578389 0.293440 11 16 0 -2.118319 -0.395838 0.105473 12 8 0 -1.817879 1.214025 -0.230605 13 8 0 -1.812067 -0.753863 1.485957 14 6 0 -0.793280 -1.108945 -0.947051 15 1 0 -0.993855 -0.829006 -1.998036 16 1 0 -0.836860 -2.211260 -0.905532 17 6 0 -0.501934 1.757888 -0.400965 18 1 0 -0.504709 2.153605 -1.439020 19 1 0 -0.468154 2.605755 0.315146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767266 0.7856642 0.6574060 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 344.4170859895 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: "H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001480 0.000730 0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772251723617E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9978 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 -0.000006370 0.000004317 -0.000017695 2 6 -0.000023471 0.000087640 0.000164395 3 6 0.000050698 -0.000150518 0.000101671 4 6 0.000059576 0.000052546 -0.000008963 5 6 -0.000027290 0.000083035 0.000169892 6 6 0.000002523 -0.000041298 -0.000033109 7 1 0.000002595 0.000002697 -0.000004071 8 1 0.000027996 -0.000022191 -0.000076679 9 1 0.000019936 -0.000027940 -0.000050332 10 1 -0.000001951 0.000008149 0.000021199 11 16 -0.000024552 -0.000133944 0.000082957 12 8 -0.000088548 0.000007589 0.000296333 13 8 -0.000010240 0.000130433 0.000042774 14 6 -0.000012065 0.000057260 -0.000310608 15 1 -0.000006898 0.000012667 0.000061884 16 1 0.000010506 -0.000004192 -0.000103611 17 6 0.000099435 -0.000059272 -0.000288342 18 1 -0.000040189 0.000079759 0.000000483 19 1 -0.000031691 -0.000086737 -0.000048178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310608 RMS 0.000093524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178266 RMS 0.000057084 Search for a local minimum. Step number 2 out of a maximum of 111 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 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.0454D-01 1.1261D-01 Trust test= 1.51D+00 RLast= 3.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02553 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10253 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21105 0.21694 0.22000 0.22644 0.23618 Eigenvalues --- 0.24406 0.24777 0.31305 0.32504 0.32657 Eigenvalues --- 0.33034 0.33246 0.34522 0.34875 0.34918 Eigenvalues --- 0.34999 0.35002 0.37596 0.39524 0.40647 Eigenvalues --- 0.41477 0.44349 0.45287 0.45804 0.46259 Eigenvalues --- 0.92109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44474238D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08309 -1.08309 Iteration 1 RMS(Cart)= 0.01384151 RMS(Int)= 0.00010896 Iteration 2 RMS(Cart)= 0.00012942 RMS(Int)= 0.00002392 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R4 2.65189 -0.00002 0.00013 -0.00004 0.00008 2.65198 R5 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R6 2.66073 -0.00015 0.00023 -0.00030 -0.00008 2.66065 R7 2.83608 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R8 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65447 R9 2.80737 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R10 2.63635 0.00000 -0.00002 -0.00004 -0.00005 2.63630 R11 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05684 R12 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R13 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R14 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75617 R15 3.47013 -0.00018 0.00055 -0.00171 -0.00116 3.46898 R16 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70868 R17 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09028 R18 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 R19 2.09935 0.00005 -0.00077 0.00040 -0.00037 2.09897 R20 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 A1 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A2 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A3 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A4 2.10234 -0.00001 0.00031 0.00028 0.00057 2.10291 A5 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A6 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A7 2.08649 0.00002 -0.00018 -0.00009 -0.00026 2.08624 A8 2.07229 -0.00005 -0.00066 -0.00175 -0.00235 2.06994 A9 2.12427 0.00003 0.00076 0.00185 0.00253 2.12680 A10 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A11 2.08866 -0.00002 0.00108 0.00168 0.00268 2.09135 A12 2.10538 -0.00001 -0.00068 -0.00153 -0.00217 2.10322 A13 2.09918 -0.00001 0.00033 0.00034 0.00066 2.09984 A14 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A15 2.09190 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A16 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A17 2.09360 0.00001 0.00005 0.00015 0.00020 2.09380 A18 2.09351 0.00001 0.00005 0.00005 0.00010 2.09362 A19 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96694 A20 1.70021 -0.00002 0.00061 0.00036 0.00090 1.70110 A21 1.87092 0.00005 0.00190 0.00050 0.00240 1.87332 A22 2.15795 -0.00002 0.00048 0.00031 0.00068 2.15863 A23 1.89071 0.00015 0.00315 0.00352 0.00661 1.89732 A24 1.94308 -0.00004 -0.00122 -0.00053 -0.00174 1.94135 A25 1.96575 -0.00005 -0.00013 -0.00122 -0.00133 1.96441 A26 1.89180 -0.00007 -0.00177 -0.00066 -0.00243 1.88937 A27 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A28 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85560 A29 2.02525 0.00004 0.00190 0.00148 0.00328 2.02853 A30 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A31 1.95611 -0.00003 0.00053 -0.00083 -0.00028 1.95584 A32 1.81708 -0.00004 -0.00143 -0.00016 -0.00156 1.81552 A33 1.81409 0.00006 0.00007 0.00063 0.00074 1.81483 A34 1.90786 0.00002 -0.00021 -0.00002 -0.00023 1.90763 D1 -0.00973 0.00000 -0.00206 0.00105 -0.00102 -0.01075 D2 3.13077 -0.00004 0.00187 -0.00343 -0.00156 3.12921 D3 3.13907 0.00001 -0.00261 0.00157 -0.00104 3.13803 D4 -0.00361 -0.00003 0.00132 -0.00291 -0.00158 -0.00519 D5 0.00023 -0.00001 -0.00091 -0.00055 -0.00145 -0.00122 D6 -3.13451 0.00000 -0.00049 -0.00051 -0.00100 -3.13551 D7 3.13462 -0.00002 -0.00036 -0.00107 -0.00143 3.13318 D8 -0.00013 -0.00001 0.00006 -0.00103 -0.00097 -0.00110 D9 0.01088 0.00001 0.00324 0.00000 0.00324 0.01412 D10 -3.11379 0.00000 0.00837 -0.00041 0.00795 -3.10583 D11 -3.12962 0.00005 -0.00071 0.00449 0.00379 -3.12584 D12 0.02890 0.00004 0.00443 0.00408 0.00850 0.03739 D13 -0.00259 -0.00002 -0.00147 -0.00154 -0.00301 -0.00560 D14 3.11460 -0.00004 0.00370 -0.00150 0.00221 3.11681 D15 3.12155 -0.00001 -0.00677 -0.00115 -0.00792 3.11363 D16 -0.04444 -0.00003 -0.00160 -0.00111 -0.00271 -0.04715 D17 -2.62567 -0.00013 -0.01261 -0.01302 -0.02565 -2.65131 D18 1.59071 -0.00007 -0.01131 -0.01307 -0.02437 1.56634 D19 -0.54567 -0.00003 -0.01070 -0.01173 -0.02245 -0.56812 D20 0.53324 -0.00014 -0.00735 -0.01342 -0.02079 0.51245 D21 -1.53357 -0.00008 -0.00606 -0.01347 -0.01952 -1.55309 D22 2.61324 -0.00005 -0.00545 -0.01213 -0.01760 2.59564 D23 -0.00682 0.00001 -0.00147 0.00205 0.00057 -0.00625 D24 3.13069 -0.00003 0.00194 -0.00216 -0.00022 3.13047 D25 -3.12378 0.00004 -0.00672 0.00196 -0.00475 -3.12853 D26 0.01373 0.00000 -0.00330 -0.00225 -0.00554 0.00820 D27 -0.77979 0.00010 0.00743 0.00901 0.01647 -0.76332 D28 1.29874 0.00008 0.00652 0.01011 0.01663 1.31537 D29 -2.90158 0.00007 0.00486 0.00918 0.01405 -2.88753 D30 2.33717 0.00008 0.01265 0.00908 0.02175 2.35893 D31 -1.86748 0.00005 0.01174 0.01018 0.02191 -1.84557 D32 0.21538 0.00005 0.01008 0.00925 0.01933 0.23471 D33 0.00804 0.00000 0.00267 -0.00101 0.00167 0.00971 D34 -3.14040 -0.00001 0.00225 -0.00104 0.00121 -3.13919 D35 -3.12947 0.00004 -0.00074 0.00320 0.00246 -3.12701 D36 0.00527 0.00003 -0.00116 0.00317 0.00200 0.00728 D37 1.30350 0.00001 -0.00098 -0.00860 -0.00958 1.29392 D38 -0.65551 0.00000 -0.00303 -0.00872 -0.01172 -0.66723 D39 1.02987 -0.00007 -0.00519 -0.00489 -0.01010 1.01977 D40 -1.08074 -0.00007 -0.00453 -0.00593 -0.01046 -1.09120 D41 -3.10076 -0.00006 -0.00308 -0.00503 -0.00812 -3.10888 D42 -1.00857 0.00004 -0.00461 -0.00301 -0.00764 -1.01621 D43 -3.11917 0.00005 -0.00395 -0.00406 -0.00800 -3.12717 D44 1.14399 0.00006 -0.00250 -0.00316 -0.00566 1.13833 D45 -0.04746 0.00015 0.00931 0.01794 0.02725 -0.02020 D46 2.08248 0.00008 0.00816 0.01743 0.02558 2.10806 D47 -2.20334 0.00012 0.00741 0.01759 0.02500 -2.17833 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058124 0.001800 NO RMS Displacement 0.013837 0.001200 NO Predicted change in Energy=-1.619938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016520 0.184476 -0.522232 2 6 0 -1.969388 1.106030 -0.558503 3 6 0 -0.726577 0.794473 0.014023 4 6 0 -0.534702 -0.465079 0.613232 5 6 0 -1.590249 -1.391576 0.637018 6 6 0 -2.825874 -1.065710 0.077326 7 1 0 -3.978331 0.435165 -0.965654 8 1 0 -2.119793 2.073392 -1.036780 9 1 0 -1.442140 -2.370029 1.090200 10 1 0 -3.640934 -1.787617 0.100979 11 16 0 2.101305 -0.276484 0.028729 12 8 0 1.703018 1.346168 -0.014475 13 8 0 1.857567 -0.949825 -1.241872 14 6 0 0.787739 -0.813596 1.193144 15 1 0 0.949595 -0.299486 2.159068 16 1 0 0.889699 -1.893912 1.395870 17 6 0 0.355341 1.834312 -0.007836 18 1 0 0.304744 2.472506 0.899836 19 1 0 0.298232 2.476448 -0.911431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395372 0.000000 3 C 2.429713 1.403365 0.000000 4 C 2.805463 2.428924 1.407955 0.000000 5 C 2.421167 2.794825 2.431637 1.404685 0.000000 6 C 1.399564 2.419566 2.805590 2.428460 1.395068 7 H 1.088370 2.156776 3.415081 3.893829 3.407122 8 H 2.153342 1.089569 2.163532 3.417439 3.884329 9 H 3.406480 3.883194 3.418225 2.163279 1.088431 10 H 2.160424 3.406196 3.894640 3.414701 2.156269 11 S 5.167996 4.338978 3.023919 2.706612 3.903974 12 O 4.886859 3.720242 2.491608 2.946528 4.331892 13 O 5.055813 4.397627 3.361198 3.065835 3.951304 14 C 4.290810 3.788796 2.503869 1.485467 2.509613 15 H 4.811825 4.228609 2.933857 2.149458 3.155963 16 H 4.822589 4.581878 3.427720 2.164025 2.641655 17 C 3.788933 2.497598 1.500764 2.542657 3.821977 18 H 4.276466 3.027489 2.159649 3.068586 4.311752 19 H 4.048728 2.672959 2.176176 3.416279 4.574457 6 7 8 9 10 6 C 0.000000 7 H 2.160693 0.000000 8 H 3.404958 2.478509 0.000000 9 H 2.154503 4.304408 4.972650 0.000000 10 H 1.089051 2.488434 4.302993 2.480415 0.000000 11 S 4.990224 6.201389 4.947211 4.250371 5.938186 12 O 5.131905 5.832015 4.023412 4.992239 6.196108 13 O 4.867066 6.004349 5.000129 4.282944 5.721770 14 C 3.790357 5.379149 4.664868 2.721294 4.664191 15 H 4.378917 5.881162 5.026444 3.339165 5.246258 16 H 4.028643 5.890596 5.542051 2.399499 4.713245 17 C 4.305521 4.653574 2.691129 4.702458 5.394481 18 H 4.795442 5.096622 3.128603 5.151504 5.861331 19 H 4.825408 4.739069 2.454590 5.524832 5.892729 11 12 13 14 15 11 S 0.000000 12 O 1.671377 0.000000 13 O 1.458500 2.608059 0.000000 14 C 1.835703 2.638306 2.663154 0.000000 15 H 2.421839 2.828446 3.579629 1.106127 0.000000 16 H 2.439905 3.626111 2.964077 1.103892 1.768686 17 C 2.739560 1.433374 3.395725 2.939513 3.098662 18 H 3.397559 2.014887 4.325566 3.334334 3.112144 19 H 3.422515 2.013824 3.778897 3.936145 4.190232 16 17 18 19 16 H 0.000000 17 C 4.019401 0.000000 18 H 4.433264 1.110729 0.000000 19 H 4.977300 1.109992 1.811283 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.961786 0.455183 0.435105 2 6 0 1.865251 1.302071 0.269412 3 6 0 0.639361 0.797784 -0.191372 4 6 0 0.515311 -0.576550 -0.470935 5 6 0 1.620571 -1.424814 -0.292086 6 6 0 2.838441 -0.910086 0.152957 7 1 0 3.909971 0.854819 0.789767 8 1 0 1.963633 2.362051 0.501623 9 1 0 1.525198 -2.489455 -0.497329 10 1 0 3.692227 -1.572647 0.287468 11 16 0 -2.124725 -0.394140 0.097117 12 8 0 -1.816986 1.210897 -0.253100 13 8 0 -1.838855 -0.731746 1.486910 14 6 0 -0.788063 -1.122657 -0.928750 15 1 0 -0.982109 -0.862602 -1.986216 16 1 0 -0.830694 -2.224015 -0.867341 17 6 0 -0.498532 1.754113 -0.398557 18 1 0 -0.487110 2.159627 -1.432553 19 1 0 -0.473528 2.595000 0.325574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852529 0.7816821 0.6542850 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 344.2776886222 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: "H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003195 0.001193 0.000247 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772483885538E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 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 0.000019383 0.000000458 -0.000065859 2 6 -0.000060906 0.000117556 0.000029644 3 6 0.000108838 -0.000338512 0.000338083 4 6 0.000015109 0.000243523 -0.000054771 5 6 -0.000043966 -0.000062481 0.000017090 6 6 0.000034961 -0.000079492 -0.000081956 7 1 -0.000000769 0.000004913 0.000004396 8 1 -0.000008507 0.000018497 -0.000010656 9 1 -0.000009581 -0.000020179 0.000010032 10 1 -0.000006119 0.000006024 0.000021887 11 16 -0.000103049 -0.000117235 0.000013205 12 8 0.000060160 0.000058059 0.000518220 13 8 -0.000152979 -0.000113162 -0.000054335 14 6 0.000190015 0.000197679 -0.000252354 15 1 -0.000031245 0.000032186 0.000137091 16 1 0.000041428 -0.000140748 -0.000087097 17 6 0.000064556 -0.000062118 -0.000391303 18 1 0.000010966 0.000234468 0.000174267 19 1 -0.000128294 0.000020566 -0.000265584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518220 RMS 0.000145732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307682 RMS 0.000085272 Search for a local minimum. Step number 3 out of a maximum of 111 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 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6968D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02648 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07859 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21219 0.21715 0.22000 0.22643 0.23691 Eigenvalues --- 0.24557 0.25806 0.31352 0.32510 0.32913 Eigenvalues --- 0.33112 0.33421 0.34853 0.34916 0.34987 Eigenvalues --- 0.35000 0.35605 0.38694 0.39698 0.40803 Eigenvalues --- 0.41478 0.44520 0.45348 0.45805 0.46264 Eigenvalues --- 0.92348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47076075D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78790 -0.76284 -0.02506 Iteration 1 RMS(Cart)= 0.01695079 RMS(Int)= 0.00019107 Iteration 2 RMS(Cart)= 0.00022101 RMS(Int)= 0.00006097 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63677 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R3 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R4 2.65198 0.00008 0.00007 0.00044 0.00050 2.65247 R5 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83668 R8 2.65447 0.00009 0.00007 0.00049 0.00055 2.65502 R9 2.80713 -0.00006 -0.00019 0.00035 0.00019 2.80731 R10 2.63630 -0.00001 -0.00004 -0.00005 -0.00007 2.63622 R11 2.05684 0.00002 0.00003 0.00008 0.00010 2.05694 R12 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R13 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R14 2.75617 0.00013 -0.00025 0.00016 -0.00009 2.75608 R15 3.46898 -0.00031 -0.00090 -0.00149 -0.00235 3.46662 R16 2.70868 0.00007 -0.00104 -0.00040 -0.00146 2.70723 R17 2.09028 0.00013 0.00023 0.00048 0.00071 2.09099 R18 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08656 R19 2.09897 0.00028 -0.00031 0.00058 0.00026 2.09924 R20 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 A1 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A2 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A3 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A4 2.10291 -0.00002 0.00046 0.00027 0.00068 2.10359 A5 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A6 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A7 2.08624 0.00002 -0.00021 -0.00021 -0.00038 2.08586 A8 2.06994 -0.00017 -0.00187 -0.00190 -0.00362 2.06632 A9 2.12680 0.00016 0.00201 0.00213 0.00394 2.13074 A10 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A11 2.09135 0.00002 0.00214 0.00128 0.00326 2.09461 A12 2.10322 -0.00005 -0.00172 -0.00112 -0.00272 2.10050 A13 2.09984 -0.00002 0.00053 0.00027 0.00076 2.10060 A14 2.09177 0.00002 -0.00026 0.00000 -0.00025 2.09152 A15 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A16 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09538 A17 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A18 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A19 1.96694 0.00002 -0.00260 -0.00071 -0.00330 1.96365 A20 1.70110 0.00012 0.00072 -0.00005 0.00051 1.70161 A21 1.87332 -0.00019 0.00194 -0.00009 0.00186 1.87518 A22 2.15863 -0.00008 0.00055 -0.00060 -0.00035 2.15828 A23 1.89732 -0.00007 0.00528 0.00139 0.00658 1.90391 A24 1.94135 0.00001 -0.00140 -0.00030 -0.00169 1.93966 A25 1.96441 0.00001 -0.00105 -0.00062 -0.00164 1.96277 A26 1.88937 0.00009 -0.00195 0.00039 -0.00156 1.88781 A27 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A28 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A29 2.02853 -0.00015 0.00263 0.00084 0.00318 2.03171 A30 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A31 1.95584 -0.00010 -0.00021 -0.00094 -0.00109 1.95475 A32 1.81552 0.00001 -0.00126 -0.00132 -0.00251 1.81301 A33 1.81483 0.00016 0.00058 0.00126 0.00195 1.81678 A34 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 D1 -0.01075 0.00002 -0.00085 -0.00084 -0.00169 -0.01244 D2 3.12921 -0.00002 -0.00119 0.00077 -0.00043 3.12878 D3 3.13803 0.00002 -0.00088 -0.00162 -0.00250 3.13553 D4 -0.00519 -0.00002 -0.00122 -0.00002 -0.00124 -0.00643 D5 -0.00122 0.00001 -0.00117 -0.00010 -0.00126 -0.00248 D6 -3.13551 -0.00001 -0.00080 -0.00122 -0.00201 -3.13752 D7 3.13318 0.00001 -0.00114 0.00069 -0.00046 3.13273 D8 -0.00110 -0.00001 -0.00077 -0.00043 -0.00120 -0.00230 D9 0.01412 -0.00003 0.00263 0.00097 0.00361 0.01773 D10 -3.10583 -0.00010 0.00646 -0.00014 0.00629 -3.09954 D11 -3.12584 0.00001 0.00297 -0.00063 0.00234 -3.12349 D12 0.03739 -0.00005 0.00680 -0.00175 0.00502 0.04242 D13 -0.00560 0.00001 -0.00240 -0.00018 -0.00258 -0.00818 D14 3.11681 -0.00004 0.00183 -0.00061 0.00122 3.11803 D15 3.11363 0.00008 -0.00640 0.00092 -0.00547 3.10816 D16 -0.04715 0.00002 -0.00217 0.00049 -0.00166 -0.04881 D17 -2.65131 -0.00002 -0.02050 -0.01346 -0.03399 -2.68530 D18 1.56634 0.00000 -0.01946 -0.01233 -0.03176 1.53458 D19 -0.56812 -0.00001 -0.01794 -0.01190 -0.02987 -0.59799 D20 0.51245 -0.00009 -0.01655 -0.01458 -0.03117 0.48127 D21 -1.55309 -0.00006 -0.01552 -0.01344 -0.02895 -1.58204 D22 2.59564 -0.00007 -0.01399 -0.01301 -0.02706 2.56858 D23 -0.00625 0.00001 0.00041 -0.00074 -0.00033 -0.00658 D24 3.13047 -0.00001 -0.00013 0.00118 0.00105 3.13152 D25 -3.12853 0.00007 -0.00390 -0.00034 -0.00422 -3.13275 D26 0.00820 0.00004 -0.00444 0.00159 -0.00284 0.00536 D27 -0.76332 -0.00003 0.01315 0.00643 0.01962 -0.74369 D28 1.31537 0.00005 0.01325 0.00760 0.02084 1.33621 D29 -2.88753 0.00009 0.01118 0.00720 0.01841 -2.86913 D30 2.35893 -0.00008 0.01743 0.00601 0.02348 2.38241 D31 -1.84557 0.00000 0.01753 0.00718 0.02470 -1.82087 D32 0.23471 0.00004 0.01547 0.00679 0.02227 0.25698 D33 0.00971 -0.00003 0.00138 0.00089 0.00227 0.01198 D34 -3.13919 0.00000 0.00101 0.00201 0.00302 -3.13617 D35 -3.12701 0.00000 0.00192 -0.00104 0.00089 -3.12612 D36 0.00728 0.00002 0.00155 0.00008 0.00164 0.00891 D37 1.29392 -0.00022 -0.00757 -0.01302 -0.02059 1.27333 D38 -0.66723 -0.00007 -0.00931 -0.01267 -0.02191 -0.68914 D39 1.01977 0.00004 -0.00808 -0.00138 -0.00952 1.01025 D40 -1.09120 0.00001 -0.00835 -0.00206 -0.01042 -1.10161 D41 -3.10888 -0.00003 -0.00647 -0.00193 -0.00843 -3.11731 D42 -1.01621 0.00003 -0.00613 -0.00055 -0.00670 -1.02290 D43 -3.12717 0.00000 -0.00639 -0.00123 -0.00760 -3.13477 D44 1.13833 -0.00004 -0.00451 -0.00110 -0.00561 1.13273 D45 -0.02020 0.00008 0.02169 0.02062 0.04231 0.02211 D46 2.10806 0.00011 0.02034 0.02018 0.04048 2.14854 D47 -2.17833 0.00019 0.01987 0.02034 0.04021 -2.13812 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056163 0.001800 NO RMS Displacement 0.016937 0.001200 NO Predicted change in Energy=-1.451665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.019885 0.187239 -0.515860 2 6 0 -1.969339 1.104495 -0.559453 3 6 0 -0.724961 0.790862 0.009166 4 6 0 -0.533931 -0.468774 0.608226 5 6 0 -1.592988 -1.391514 0.638242 6 6 0 -2.830835 -1.062214 0.085611 7 1 0 -3.983146 0.441000 -0.954333 8 1 0 -2.118616 2.071162 -1.039626 9 1 0 -1.446116 -2.369861 1.092189 10 1 0 -3.648837 -1.780443 0.116902 11 16 0 2.111203 -0.266219 0.045565 12 8 0 1.704275 1.354252 0.014814 13 8 0 1.887287 -0.922556 -1.237467 14 6 0 0.787520 -0.823727 1.186742 15 1 0 0.942018 -0.326761 2.163217 16 1 0 0.890009 -1.907608 1.370761 17 6 0 0.354594 1.833570 -0.016313 18 1 0 0.284573 2.490757 0.876567 19 1 0 0.309908 2.455996 -0.934308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395317 0.000000 3 C 2.430369 1.403628 0.000000 4 C 2.806046 2.428796 1.407853 0.000000 5 C 2.420836 2.793954 2.431455 1.404975 0.000000 6 C 1.399514 2.419279 2.806143 2.429211 1.395029 7 H 1.088359 2.156751 3.415627 3.894402 3.406943 8 H 2.153088 1.089630 2.163656 3.417297 3.883511 9 H 3.406072 3.882375 3.418066 2.163431 1.088486 10 H 2.160494 3.406029 3.895159 3.415335 2.156287 11 S 5.181591 4.346922 3.026974 2.711890 3.916451 12 O 4.895020 3.726607 2.493717 2.947054 4.335878 13 O 5.082589 4.409332 3.363590 3.078116 3.981271 14 C 4.291531 3.790450 2.506229 1.485565 2.507998 15 H 4.810231 4.235260 2.944119 2.148625 3.144122 16 H 4.820269 4.579778 3.426924 2.163171 2.639737 17 C 3.787752 2.495439 1.501108 2.545645 3.823962 18 H 4.261982 3.010646 2.158978 3.082333 4.319035 19 H 4.050912 2.676199 2.175722 3.412588 4.571353 6 7 8 9 10 6 C 0.000000 7 H 2.160777 0.000000 8 H 3.404623 2.478140 0.000000 9 H 2.154202 4.304150 4.971879 0.000000 10 H 1.089017 2.488797 4.302789 2.480036 0.000000 11 S 5.005891 6.216192 4.953015 4.263244 5.956175 12 O 5.139216 5.841236 4.029925 4.995470 6.204235 13 O 4.902113 6.033361 5.004873 4.316661 5.763589 14 C 3.789704 5.379869 4.667197 2.718198 4.662738 15 H 4.369411 5.879270 5.037432 3.320322 5.232259 16 H 4.026286 5.888095 5.540073 2.397657 4.710568 17 C 4.306147 4.651357 2.687078 4.705333 5.395024 18 H 4.791135 5.076133 3.102123 5.164047 5.855932 19 H 4.825174 4.742460 2.461081 5.520798 5.892717 11 12 13 14 15 11 S 0.000000 12 O 1.671067 0.000000 13 O 1.458454 2.604910 0.000000 14 C 1.834458 2.637697 2.663841 0.000000 15 H 2.419733 2.832398 3.579547 1.106502 0.000000 16 H 2.437544 3.625101 2.961038 1.104158 1.769115 17 C 2.738360 1.432604 3.381804 2.948896 3.124491 18 H 3.409994 2.012415 4.323024 3.366744 3.166404 19 H 3.408118 2.014678 3.740942 3.934914 4.211646 16 17 18 19 16 H 0.000000 17 C 4.025799 0.000000 18 H 4.467258 1.110870 0.000000 19 H 4.968994 1.110012 1.811385 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.968727 0.460569 0.427636 2 6 0 1.867721 1.302501 0.266880 3 6 0 0.640505 0.792902 -0.185250 4 6 0 0.518801 -0.583114 -0.456942 5 6 0 1.628685 -1.426591 -0.281845 6 6 0 2.848405 -0.906065 0.151096 7 1 0 3.918067 0.865267 0.773321 8 1 0 1.963892 2.363601 0.495159 9 1 0 1.535711 -2.492488 -0.481898 10 1 0 3.705940 -1.564870 0.279815 11 16 0 -2.130779 -0.393406 0.089030 12 8 0 -1.816948 1.205415 -0.282111 13 8 0 -1.863410 -0.704557 1.488597 14 6 0 -0.783048 -1.139316 -0.907202 15 1 0 -0.970498 -0.904117 -1.972045 16 1 0 -0.824352 -2.239302 -0.820659 17 6 0 -0.496718 1.750339 -0.393487 18 1 0 -0.468760 2.173218 -1.420337 19 1 0 -0.483141 2.578977 0.344958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944976 0.7778688 0.6512639 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 344.1467851923 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: "H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003846 0.001095 0.000054 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772714735547E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 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 0.000085756 0.000041394 -0.000101500 2 6 -0.000102851 0.000142782 0.000083259 3 6 0.000191661 -0.000410451 0.000451487 4 6 -0.000020651 0.000324179 -0.000177254 5 6 -0.000050344 -0.000031285 0.000018550 6 6 0.000112347 -0.000104102 -0.000060471 7 1 0.000004570 -0.000008871 -0.000019580 8 1 -0.000007213 0.000016865 0.000017381 9 1 0.000002461 -0.000004652 0.000002218 10 1 0.000005982 -0.000012939 -0.000024076 11 16 -0.000046455 -0.000051783 -0.000112251 12 8 0.000167364 0.000135788 0.000737388 13 8 -0.000238442 -0.000332398 -0.000193698 14 6 0.000200482 0.000212951 -0.000075960 15 1 -0.000069410 0.000004472 0.000093459 16 1 0.000017215 -0.000144733 -0.000040649 17 6 -0.000100357 -0.000078463 -0.000459798 18 1 0.000041733 0.000284038 0.000194491 19 1 -0.000193851 0.000017210 -0.000332996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737388 RMS 0.000190709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370799 RMS 0.000127138 Search for a local minimum. Step number 4 out of a maximum of 111 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 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6874D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02831 0.04625 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09522 0.10395 0.12366 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16922 Eigenvalues --- 0.21484 0.21771 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26313 0.31414 0.32514 0.32947 Eigenvalues --- 0.33125 0.33421 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35600 0.39245 0.40259 0.41468 Eigenvalues --- 0.41964 0.44721 0.45345 0.45805 0.46631 Eigenvalues --- 0.93408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15480303D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92666 -0.25225 -0.95223 0.27782 Iteration 1 RMS(Cart)= 0.03153758 RMS(Int)= 0.00071961 Iteration 2 RMS(Cart)= 0.00082099 RMS(Int)= 0.00025889 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63677 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R4 2.65247 0.00005 0.00048 0.00043 0.00085 2.65332 R5 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R6 2.66046 -0.00027 -0.00030 -0.00039 -0.00086 2.65960 R7 2.83668 -0.00002 0.00055 0.00043 0.00081 2.83749 R8 2.65502 0.00002 0.00053 0.00032 0.00080 2.65582 R9 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80772 R10 2.63622 -0.00008 -0.00010 -0.00027 -0.00030 2.63592 R11 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R12 2.05794 0.00000 -0.00008 -0.00004 -0.00012 2.05782 R13 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R14 2.75608 0.00036 -0.00027 0.00045 0.00018 2.75626 R15 3.46662 -0.00025 -0.00310 -0.00111 -0.00403 3.46259 R16 2.70723 0.00020 -0.00201 -0.00049 -0.00263 2.70459 R17 2.09099 0.00007 0.00088 0.00023 0.00111 2.09210 R18 2.08656 0.00014 0.00039 0.00066 0.00106 2.08761 R19 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R20 2.09762 0.00029 -0.00023 0.00038 0.00016 2.09777 A1 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A2 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A3 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A4 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10471 A5 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A6 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A7 2.08586 0.00002 -0.00047 -0.00025 -0.00056 2.08531 A8 2.06632 -0.00026 -0.00477 -0.00265 -0.00677 2.05955 A9 2.13074 0.00024 0.00516 0.00293 0.00725 2.13799 A10 2.08798 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A11 2.09461 0.00007 0.00456 0.00176 0.00574 2.10035 A12 2.10050 -0.00012 -0.00381 -0.00160 -0.00491 2.09559 A13 2.10060 -0.00002 0.00107 0.00035 0.00130 2.10190 A14 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09101 A15 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A16 2.09538 -0.00002 -0.00051 -0.00018 -0.00066 2.09473 A17 2.09403 0.00001 0.00034 0.00008 0.00040 2.09444 A18 2.09375 0.00001 0.00018 0.00010 0.00026 2.09401 A19 1.96365 0.00014 -0.00493 -0.00029 -0.00513 1.95852 A20 1.70161 0.00014 0.00092 -0.00079 -0.00054 1.70107 A21 1.87518 -0.00033 0.00286 0.00010 0.00300 1.87818 A22 2.15828 -0.00015 0.00001 -0.00137 -0.00269 2.15559 A23 1.90391 -0.00021 0.00975 0.00154 0.01099 1.91490 A24 1.93966 0.00002 -0.00243 -0.00087 -0.00329 1.93637 A25 1.96277 0.00004 -0.00239 -0.00068 -0.00292 1.95985 A26 1.88781 0.00021 -0.00263 0.00046 -0.00217 1.88564 A27 1.91243 -0.00004 -0.00248 -0.00040 -0.00271 1.90972 A28 1.85547 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 A29 2.03171 -0.00023 0.00467 0.00122 0.00466 2.03637 A30 1.93047 0.00016 -0.00247 0.00021 -0.00195 1.92851 A31 1.95475 -0.00017 -0.00133 -0.00147 -0.00256 1.95219 A32 1.81301 0.00003 -0.00301 -0.00225 -0.00494 1.80808 A33 1.81678 0.00021 0.00228 0.00208 0.00483 1.82161 A34 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 D1 -0.01244 0.00007 -0.00173 0.00026 -0.00149 -0.01393 D2 3.12878 -0.00003 -0.00193 0.00100 -0.00095 3.12783 D3 3.13553 0.00007 -0.00235 0.00007 -0.00229 3.13324 D4 -0.00643 -0.00002 -0.00255 0.00081 -0.00175 -0.00818 D5 -0.00248 0.00002 -0.00192 -0.00007 -0.00199 -0.00447 D6 -3.13752 0.00000 -0.00241 -0.00012 -0.00251 -3.14003 D7 3.13273 0.00001 -0.00129 0.00012 -0.00119 3.13154 D8 -0.00230 0.00000 -0.00178 0.00007 -0.00171 -0.00402 D9 0.01773 -0.00009 0.00470 -0.00025 0.00448 0.02221 D10 -3.09954 -0.00018 0.00905 -0.00148 0.00750 -3.09205 D11 -3.12349 0.00000 0.00491 -0.00099 0.00395 -3.11955 D12 0.04242 -0.00009 0.00925 -0.00222 0.00696 0.04938 D13 -0.00818 0.00004 -0.00405 0.00005 -0.00399 -0.01218 D14 3.11803 -0.00002 0.00167 0.00076 0.00244 3.12047 D15 3.10816 0.00012 -0.00867 0.00125 -0.00735 3.10080 D16 -0.04881 0.00006 -0.00295 0.00196 -0.00092 -0.04973 D17 -2.68530 0.00004 -0.04555 -0.02091 -0.06656 -2.75186 D18 1.53458 0.00004 -0.04297 -0.01897 -0.06179 1.47279 D19 -0.59799 0.00002 -0.04008 -0.01838 -0.05862 -0.65661 D20 0.48127 -0.00004 -0.04102 -0.02213 -0.06333 0.41795 D21 -1.58204 -0.00005 -0.03844 -0.02018 -0.05856 -1.64059 D22 2.56858 -0.00007 -0.03555 -0.01960 -0.05539 2.51319 D23 -0.00658 0.00005 0.00045 0.00014 0.00057 -0.00602 D24 3.13152 -0.00002 0.00033 0.00096 0.00127 3.13279 D25 -3.13275 0.00011 -0.00539 -0.00060 -0.00594 -3.13869 D26 0.00536 0.00003 -0.00552 0.00022 -0.00525 0.00011 D27 -0.74369 -0.00013 0.02738 0.00817 0.03574 -0.70795 D28 1.33621 0.00002 0.02886 0.00918 0.03803 1.37425 D29 -2.86913 0.00005 0.02529 0.00805 0.03342 -2.83571 D30 2.38241 -0.00019 0.03319 0.00889 0.04224 2.42465 D31 -1.82087 -0.00004 0.03466 0.00990 0.04453 -1.77633 D32 0.25698 -0.00001 0.03109 0.00878 0.03992 0.29690 D33 0.01198 -0.00008 0.00255 -0.00013 0.00245 0.01443 D34 -3.13617 -0.00006 0.00304 -0.00008 0.00297 -3.13320 D35 -3.12612 0.00000 0.00268 -0.00095 0.00175 -3.12437 D36 0.00891 0.00001 0.00317 -0.00090 0.00227 0.01118 D37 1.27333 -0.00037 -0.02529 -0.01964 -0.04495 1.22838 D38 -0.68914 -0.00012 -0.02743 -0.01927 -0.04645 -0.73559 D39 1.01025 0.00012 -0.01430 -0.00119 -0.01572 0.99452 D40 -1.10161 0.00008 -0.01555 -0.00132 -0.01694 -1.11855 D41 -3.11731 0.00000 -0.01250 -0.00129 -0.01391 -3.13122 D42 -1.02290 0.00000 -0.01017 -0.00058 -0.01081 -1.03371 D43 -3.13477 -0.00003 -0.01142 -0.00071 -0.01202 3.13640 D44 1.13273 -0.00011 -0.00837 -0.00067 -0.00900 1.12373 D45 0.02211 0.00006 0.05520 0.03095 0.08612 0.10823 D46 2.14854 0.00014 0.05267 0.03030 0.08278 2.23132 D47 -2.13812 0.00026 0.05223 0.03047 0.08270 -2.05542 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108348 0.001800 NO RMS Displacement 0.031466 0.001200 NO Predicted change in Energy=-2.515858D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.025513 0.192575 -0.503727 2 6 0 -1.969576 1.102702 -0.558690 3 6 0 -0.722207 0.784663 0.001982 4 6 0 -0.532627 -0.475169 0.600021 5 6 0 -1.597667 -1.391227 0.640956 6 6 0 -2.838963 -1.056092 0.100102 7 1 0 -3.990919 0.451461 -0.934365 8 1 0 -2.116933 2.068433 -1.041530 9 1 0 -1.452571 -2.369732 1.095305 10 1 0 -3.661365 -1.768586 0.142820 11 16 0 2.127337 -0.247517 0.076043 12 8 0 1.704007 1.368678 0.072150 13 8 0 1.936773 -0.870627 -1.228867 14 6 0 0.787267 -0.841935 1.175267 15 1 0 0.928358 -0.377128 2.170101 16 1 0 0.891030 -1.931560 1.324774 17 6 0 0.353726 1.831468 -0.032396 18 1 0 0.248327 2.526113 0.828393 19 1 0 0.334246 2.413135 -0.977696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395118 0.000000 3 C 2.431363 1.404077 0.000000 4 C 2.806888 2.428397 1.407397 0.000000 5 C 2.420222 2.792338 2.430888 1.405400 0.000000 6 C 1.399493 2.418726 2.806896 2.430346 1.394868 7 H 1.088338 2.156635 3.416467 3.895224 3.406581 8 H 2.152578 1.089718 2.163850 3.416815 3.881964 9 H 3.405358 3.880823 3.417454 2.163555 1.088557 10 H 2.160667 3.405666 3.895840 3.416279 2.156244 11 S 5.204006 4.360123 3.031630 2.720622 3.937366 12 O 4.907465 3.736832 2.496500 2.946345 4.340699 13 O 5.126451 4.427496 3.365285 3.098250 4.032310 14 C 4.292612 3.793205 2.510165 1.485781 2.505019 15 H 4.806975 4.246671 2.962239 2.146914 3.122096 16 H 4.816085 4.575724 3.424935 2.161745 2.636888 17 C 3.785152 2.491148 1.501537 2.550715 3.827153 18 H 4.235324 2.978118 2.158133 3.109620 4.334556 19 H 4.055060 2.683355 2.174347 3.403375 4.563496 6 7 8 9 10 6 C 0.000000 7 H 2.160981 0.000000 8 H 3.404014 2.477480 0.000000 9 H 2.153639 4.303707 4.970387 0.000000 10 H 1.088952 2.489486 4.302402 2.479390 0.000000 11 S 5.031751 6.240397 4.962502 4.284674 5.985581 12 O 5.149648 5.855471 4.040981 4.998654 6.215677 13 O 4.960666 6.080475 5.010558 4.374556 5.833267 14 C 3.788323 5.380937 4.671061 2.712458 4.659931 15 H 4.351850 5.875675 5.056594 3.285495 5.206878 16 H 4.022327 5.883530 5.535990 2.395228 4.706153 17 C 4.306835 4.646925 2.679303 4.710042 5.395558 18 H 4.784764 5.038125 3.049678 5.189758 5.848088 19 H 4.823531 4.749431 2.476121 5.510523 5.891286 11 12 13 14 15 11 S 0.000000 12 O 1.670722 0.000000 13 O 1.458551 2.600252 0.000000 14 C 1.832325 2.635165 2.664967 0.000000 15 H 2.416491 2.837406 3.579584 1.107089 0.000000 16 H 2.433882 3.622371 2.956390 1.104717 1.769810 17 C 2.734892 1.431210 3.352446 2.965382 3.171607 18 H 3.433619 2.007627 4.315207 3.428488 3.269776 19 H 3.377072 2.017253 3.662550 3.928863 4.248195 16 17 18 19 16 H 0.000000 17 C 4.036209 0.000000 18 H 4.531039 1.111125 0.000000 19 H 4.948510 1.110094 1.811658 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.980071 0.470578 0.413410 2 6 0 1.871572 1.303767 0.260502 3 6 0 0.641872 0.784314 -0.174742 4 6 0 0.524549 -0.594365 -0.432124 5 6 0 1.642587 -1.429225 -0.264350 6 6 0 2.865061 -0.898608 0.147549 7 1 0 3.931012 0.884082 0.743872 8 1 0 1.963703 2.366882 0.481374 9 1 0 1.553678 -2.497353 -0.454488 10 1 0 3.728621 -1.551032 0.267644 11 16 0 -2.140682 -0.392778 0.075510 12 8 0 -1.815564 1.193296 -0.336773 13 8 0 -1.904032 -0.654280 1.490779 14 6 0 -0.774703 -1.168673 -0.867624 15 1 0 -0.950319 -0.978961 -1.944106 16 1 0 -0.813585 -2.264801 -0.735741 17 6 0 -0.494968 1.743192 -0.381535 18 1 0 -0.437496 2.202725 -1.391547 19 1 0 -0.504179 2.544892 0.386254 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112607 0.7717174 0.6464268 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 343.9591312446 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: "H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006949 0.001809 -0.000006 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773083674017E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9978 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 0.000143811 0.000071058 -0.000150769 2 6 -0.000200448 0.000164098 0.000038961 3 6 0.000217723 -0.000413171 0.000645922 4 6 0.000008775 0.000395905 -0.000247941 5 6 -0.000089646 -0.000107532 -0.000053450 6 6 0.000187826 -0.000137171 -0.000058760 7 1 -0.000000008 -0.000025478 -0.000030824 8 1 -0.000017462 0.000037160 0.000086740 9 1 0.000004962 0.000014656 0.000027620 10 1 0.000007258 -0.000029397 -0.000069005 11 16 0.000081094 -0.000042285 -0.000262914 12 8 0.000351939 0.000333865 0.001082004 13 8 -0.000341911 -0.000616759 -0.000388257 14 6 0.000207459 0.000072051 0.000188728 15 1 -0.000083816 -0.000021286 0.000035773 16 1 -0.000014755 -0.000105160 0.000013028 17 6 -0.000301620 0.000029611 -0.000635581 18 1 0.000091338 0.000376898 0.000215730 19 1 -0.000252519 0.000002937 -0.000437005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082004 RMS 0.000273102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655517 RMS 0.000198811 Search for a local minimum. Step number 5 out of a maximum of 111 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 1 2 3 4 5 DE= -3.69D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.2014D-01 7.2589D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08800 0.09672 0.10479 0.12383 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17563 Eigenvalues --- 0.21597 0.21999 0.22248 0.22765 0.23695 Eigenvalues --- 0.24583 0.26295 0.31468 0.32516 0.32997 Eigenvalues --- 0.33138 0.33389 0.34860 0.34914 0.34989 Eigenvalues --- 0.35000 0.35182 0.39261 0.40626 0.41460 Eigenvalues --- 0.43609 0.44800 0.45441 0.45815 0.47097 Eigenvalues --- 0.94765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.42019527D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80811 9.21693 -2.67945 -2.76878 1.03940 Iteration 1 RMS(Cart)= 0.05445468 RMS(Int)= 0.00242532 Iteration 2 RMS(Cart)= 0.00271189 RMS(Int)= 0.00101265 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00101264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63639 -0.00011 0.00127 -0.00045 0.00099 2.63738 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05670 R4 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R5 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R6 2.65960 -0.00021 0.00291 -0.00200 0.00020 2.65979 R7 2.83749 0.00003 -0.00117 -0.00089 -0.00276 2.83473 R8 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R9 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R10 2.63592 -0.00014 0.00106 -0.00034 0.00097 2.63689 R11 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R12 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R13 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R14 2.75626 0.00066 -0.00171 0.00041 -0.00130 2.75497 R15 3.46259 -0.00015 0.00649 -0.00196 0.00524 3.46783 R16 2.70459 0.00047 0.00479 -0.00171 0.00256 2.70716 R17 2.09210 0.00001 -0.00161 0.00055 -0.00107 2.09103 R18 2.08761 0.00010 -0.00304 0.00179 -0.00125 2.08637 R19 2.09972 0.00039 -0.00106 0.00054 -0.00052 2.09921 R20 2.09777 0.00038 -0.00106 0.00082 -0.00024 2.09753 A1 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A2 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A3 2.09578 -0.00002 -0.00060 0.00034 -0.00028 2.09550 A4 2.10471 -0.00003 -0.00167 0.00002 -0.00229 2.10242 A5 2.08661 0.00003 0.00104 -0.00024 0.00111 2.08773 A6 2.09186 0.00000 0.00063 0.00023 0.00117 2.09304 A7 2.08531 0.00000 0.00074 0.00025 0.00165 2.08696 A8 2.05955 -0.00034 0.01317 -0.00239 0.01330 2.07284 A9 2.13799 0.00035 -0.01389 0.00207 -0.01503 2.12296 A10 2.08721 0.00005 0.00108 0.00010 0.00136 2.08858 A11 2.10035 0.00017 -0.00962 0.00018 -0.01164 2.08871 A12 2.09559 -0.00022 0.00852 -0.00027 0.01019 2.10577 A13 2.10190 -0.00002 -0.00206 0.00010 -0.00243 2.09947 A14 2.09101 0.00000 0.00095 0.00007 0.00126 2.09227 A15 2.09028 0.00003 0.00110 -0.00017 0.00116 2.09144 A16 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A17 2.09444 -0.00001 -0.00061 0.00029 -0.00038 2.09405 A18 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A19 1.95852 0.00028 0.00571 -0.00043 0.00565 1.96416 A20 1.70107 0.00024 0.00580 -0.00202 0.00121 1.70228 A21 1.87818 -0.00053 -0.00390 0.00017 -0.00352 1.87466 A22 2.15559 -0.00026 0.01209 -0.00191 0.00487 2.16045 A23 1.91490 -0.00040 -0.01539 0.00036 -0.01610 1.89880 A24 1.93637 0.00007 0.00651 -0.00110 0.00543 1.94180 A25 1.95985 0.00008 0.00462 -0.00061 0.00453 1.96438 A26 1.88564 0.00034 0.00103 0.00220 0.00318 1.88882 A27 1.90972 -0.00001 0.00286 -0.00100 0.00255 1.91226 A28 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A29 2.03637 -0.00035 -0.00450 -0.00017 -0.00949 2.02688 A30 1.92851 0.00028 0.00033 0.00034 0.00175 1.93026 A31 1.95219 -0.00024 0.00650 -0.00150 0.00601 1.95820 A32 1.80808 0.00004 0.01137 -0.00172 0.01082 1.81890 A33 1.82161 0.00029 -0.01344 0.00258 -0.00897 1.81264 A34 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 D1 -0.01393 0.00010 -0.00009 0.00108 0.00089 -0.01304 D2 3.12783 -0.00002 -0.00179 0.00142 -0.00047 3.12736 D3 3.13324 0.00011 0.00066 0.00086 0.00150 3.13474 D4 -0.00818 -0.00001 -0.00103 0.00120 0.00014 -0.00804 D5 -0.00447 0.00004 0.00236 -0.00088 0.00148 -0.00299 D6 -3.14003 0.00002 0.00197 -0.00025 0.00179 -3.13824 D7 3.13154 0.00003 0.00160 -0.00066 0.00087 3.13241 D8 -0.00402 0.00001 0.00121 -0.00004 0.00118 -0.00284 D9 0.02221 -0.00016 -0.00312 -0.00041 -0.00342 0.01879 D10 -3.09205 -0.00030 -0.00257 0.00265 -0.00017 -3.09222 D11 -3.11955 -0.00003 -0.00142 -0.00075 -0.00206 -3.12161 D12 0.04938 -0.00017 -0.00088 0.00230 0.00119 0.05057 D13 -0.01218 0.00007 0.00401 -0.00044 0.00357 -0.00860 D14 3.12047 -0.00001 -0.00608 0.00186 -0.00425 3.11622 D15 3.10080 0.00020 0.00406 -0.00372 0.00070 3.10150 D16 -0.04973 0.00012 -0.00603 -0.00141 -0.00712 -0.05686 D17 -2.75186 0.00011 0.13794 -0.01676 0.12069 -2.63117 D18 1.47279 0.00009 0.12578 -0.01464 0.11170 1.58449 D19 -0.65661 0.00004 0.12160 -0.01462 0.10636 -0.55025 D20 0.41795 -0.00003 0.13814 -0.01357 0.12372 0.54166 D21 -1.64059 -0.00005 0.12598 -0.01145 0.11472 -1.52587 D22 2.51319 -0.00010 0.12180 -0.01143 0.10938 2.62258 D23 -0.00602 0.00008 -0.00180 0.00064 -0.00126 -0.00727 D24 3.13279 -0.00003 -0.00371 0.00124 -0.00256 3.13023 D25 -3.13869 0.00015 0.00820 -0.00166 0.00675 -3.13193 D26 0.00011 0.00005 0.00629 -0.00106 0.00546 0.00557 D27 -0.70795 -0.00024 -0.06397 0.00582 -0.05732 -0.76528 D28 1.37425 -0.00003 -0.06846 0.00809 -0.06031 1.31393 D29 -2.83571 0.00000 -0.05988 0.00726 -0.05228 -2.88799 D30 2.42465 -0.00032 -0.07408 0.00814 -0.06527 2.35938 D31 -1.77633 -0.00011 -0.07858 0.01041 -0.06826 -1.84459 D32 0.29690 -0.00008 -0.07000 0.00957 -0.06023 0.23667 D33 0.01443 -0.00013 -0.00141 0.00002 -0.00129 0.01313 D34 -3.13320 -0.00011 -0.00103 -0.00060 -0.00160 -3.13480 D35 -3.12437 -0.00003 0.00049 -0.00058 0.00000 -3.12437 D36 0.01118 0.00000 0.00087 -0.00121 -0.00030 0.01088 D37 1.22838 -0.00058 0.10969 -0.01823 0.09137 1.31976 D38 -0.73559 -0.00019 0.10938 -0.01729 0.09297 -0.64263 D39 0.99452 0.00021 0.02115 0.00199 0.02226 1.01678 D40 -1.11855 0.00016 0.02176 0.00176 0.02328 -1.09526 D41 -3.13122 0.00004 0.01866 0.00080 0.01900 -3.11222 D42 -1.03371 -0.00004 0.01366 0.00325 0.01666 -1.01706 D43 3.13640 -0.00009 0.01427 0.00302 0.01768 -3.12910 D44 1.12373 -0.00021 0.01118 0.00206 0.01340 1.13713 D45 0.10823 0.00002 -0.18935 0.02361 -0.16566 -0.05743 D46 2.23132 0.00020 -0.18313 0.02266 -0.16115 2.07017 D47 -2.05542 0.00033 -0.18421 0.02365 -0.16048 -2.21590 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.195068 0.001800 NO RMS Displacement 0.054657 0.001200 NO Predicted change in Energy=-1.652884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016620 0.183371 -0.525421 2 6 0 -1.967596 1.102958 -0.567021 3 6 0 -0.726311 0.792296 0.008093 4 6 0 -0.534983 -0.465411 0.610275 5 6 0 -1.591117 -1.390753 0.637931 6 6 0 -2.827639 -1.064354 0.079745 7 1 0 -3.978572 0.434438 -0.968292 8 1 0 -2.116105 2.067768 -1.051168 9 1 0 -1.443719 -2.368344 1.093300 10 1 0 -3.644599 -1.783849 0.109977 11 16 0 2.101598 -0.276452 0.025463 12 8 0 1.700605 1.343648 -0.031076 13 8 0 1.861868 -0.956010 -1.241857 14 6 0 0.788043 -0.808891 1.191077 15 1 0 0.949845 -0.290261 2.155048 16 1 0 0.892402 -1.888423 1.397626 17 6 0 0.354386 1.832599 -0.001606 18 1 0 0.309121 2.451679 0.919635 19 1 0 0.292126 2.493645 -0.891083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395644 0.000000 3 C 2.429186 1.402874 0.000000 4 C 2.805218 2.428619 1.407501 0.000000 5 C 2.421428 2.795038 2.431109 1.404436 0.000000 6 C 1.399557 2.419756 2.804971 2.428264 1.395383 7 H 1.088356 2.156840 3.414468 3.893572 3.407523 8 H 2.153669 1.089639 2.163422 3.417213 3.884590 9 H 3.406688 3.883432 3.417893 2.163392 1.088472 10 H 2.160566 3.406511 3.894010 3.414423 2.156397 11 S 5.168275 4.337298 3.023176 2.707263 3.905500 12 O 4.882912 3.714952 2.489065 2.946503 4.331277 13 O 5.060743 4.399949 3.364167 3.068546 3.955466 14 C 4.290270 3.786769 2.501303 1.485162 2.510964 15 H 4.810622 4.226367 2.931014 2.149818 3.157407 16 H 4.823992 4.581243 3.425973 2.163865 2.644368 17 C 3.789197 2.498734 1.500076 2.538942 3.818899 18 H 4.277144 3.035232 2.157911 3.052480 4.295876 19 H 4.052020 2.673082 2.177227 3.419678 4.579632 6 7 8 9 10 6 C 0.000000 7 H 2.160881 0.000000 8 H 3.405207 2.478592 0.000000 9 H 2.154743 4.304791 4.972920 0.000000 10 H 1.089041 2.488975 4.303430 2.480410 0.000000 11 S 4.992105 6.201724 4.944039 4.252712 5.941226 12 O 5.129888 5.827357 4.016493 4.992983 6.194541 13 O 4.873381 6.009902 5.000387 4.286554 5.730092 14 C 3.791237 5.378602 4.662286 2.724374 4.665580 15 H 4.378982 5.879603 5.023960 3.342885 5.246145 16 H 4.031700 5.892337 5.540683 2.404246 4.717346 17 C 4.303979 4.654445 2.694478 4.698927 5.392868 18 H 4.786143 5.100769 3.148520 5.131786 5.850397 19 H 4.830610 4.741851 2.450832 5.530810 5.898888 11 12 13 14 15 11 S 0.000000 12 O 1.669945 0.000000 13 O 1.457866 2.603925 0.000000 14 C 1.835095 2.638153 2.663440 0.000000 15 H 2.421128 2.830626 3.579662 1.106525 0.000000 16 H 2.437917 3.625006 2.962454 1.104058 1.769495 17 C 2.738901 1.432567 3.403978 2.930532 3.084196 18 H 3.384555 2.016882 4.323820 3.306715 3.074900 19 H 3.433319 2.011447 3.806212 3.935488 4.178713 16 17 18 19 16 H 0.000000 17 C 4.011648 0.000000 18 H 4.405131 1.110853 0.000000 19 H 4.980064 1.109967 1.811284 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.961744 0.454651 0.437939 2 6 0 1.863836 1.300933 0.276000 3 6 0 0.639690 0.796819 -0.188104 4 6 0 0.515943 -0.576678 -0.469623 5 6 0 1.621313 -1.424831 -0.292887 6 6 0 2.839781 -0.909757 0.151103 7 1 0 3.909836 0.854647 0.792402 8 1 0 1.960571 2.359968 0.513488 9 1 0 1.526482 -2.489317 -0.499400 10 1 0 3.695002 -1.571545 0.280117 11 16 0 -2.125150 -0.392513 0.096046 12 8 0 -1.813755 1.212912 -0.242121 13 8 0 -1.844312 -0.735712 1.484828 14 6 0 -0.788031 -1.118277 -0.930089 15 1 0 -0.981227 -0.854465 -1.987197 16 1 0 -0.833477 -2.219836 -0.871381 17 6 0 -0.496589 1.750846 -0.409305 18 1 0 -0.488426 2.133175 -1.452258 19 1 0 -0.467952 2.607743 0.295631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871233 0.7813288 0.6543200 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 344.3129414209 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: "H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011108 -0.002673 0.000096 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772022931798E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9978 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 0.000121356 0.000002852 -0.000083652 2 6 -0.000388036 0.000121465 -0.000160412 3 6 -0.000228425 0.000103435 0.000507984 4 6 0.000010198 -0.000125780 0.000177725 5 6 -0.000174666 -0.000198120 -0.000045458 6 6 0.000194441 -0.000042560 -0.000044761 7 1 0.000009807 -0.000036387 -0.000021874 8 1 -0.000017021 0.000012582 0.000069291 9 1 -0.000004077 0.000029606 0.000021534 10 1 0.000014574 -0.000006658 -0.000049939 11 16 0.000180241 -0.000182233 0.000020038 12 8 0.000682292 0.000673205 0.000609100 13 8 -0.000239322 -0.000538291 -0.000419381 14 6 0.000285195 -0.000277531 0.000178821 15 1 -0.000125633 -0.000099391 -0.000001856 16 1 -0.000055434 -0.000117683 0.000021640 17 6 -0.000167121 0.000375650 -0.000641551 18 1 0.000085275 0.000263510 0.000139088 19 1 -0.000183643 0.000042331 -0.000276334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682292 RMS 0.000251543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908843 RMS 0.000208282 Search for a local minimum. Step number 6 out of a maximum of 111 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 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.42D-01 Trust test=-6.42D-01 RLast= 4.48D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00749 0.01446 0.01618 0.01849 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05934 0.06457 0.07112 Eigenvalues --- 0.07609 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14630 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21765 0.22003 0.22654 0.23491 Eigenvalues --- 0.24444 0.24730 0.32348 0.32503 0.32885 Eigenvalues --- 0.33133 0.33205 0.34305 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37447 0.39722 0.41453 Eigenvalues --- 0.43782 0.45084 0.45795 0.46229 0.57826 Eigenvalues --- 0.92262 Eigenvalue 1 is 6.06D-05 Eigenvector: D45 D46 D47 D20 D17 1 0.37900 0.37388 0.37104 -0.27483 -0.26482 D21 D18 D22 D19 D38 1 -0.25740 -0.24738 -0.24432 -0.23430 -0.22863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94584837D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.133D+01 DidBck=T Rises=F En-DIIS coefs: 0.32726 0.00000 0.00000 0.00000 0.67274 Iteration 1 RMS(Cart)= 0.11439605 RMS(Int)= 0.24411681 Iteration 2 RMS(Cart)= 0.09671135 RMS(Int)= 0.17431607 Iteration 3 RMS(Cart)= 0.06956181 RMS(Int)= 0.11018649 Iteration 4 RMS(Cart)= 0.06654917 RMS(Int)= 0.05566286 Iteration 5 RMS(Cart)= 0.03828827 RMS(Int)= 0.03366184 Iteration 6 RMS(Cart)= 0.00718997 RMS(Int)= 0.03323098 Iteration 7 RMS(Cart)= 0.00024230 RMS(Int)= 0.03323058 Iteration 8 RMS(Cart)= 0.00001057 RMS(Int)= 0.03323058 Iteration 9 RMS(Cart)= 0.00000073 RMS(Int)= 0.03323058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63738 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 R2 2.64478 0.00003 0.00010 -0.00047 0.01245 2.65723 R3 2.05670 -0.00001 0.00002 0.00008 0.00010 2.05680 R4 2.65105 0.00033 0.00057 0.01706 0.00914 2.66019 R5 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R6 2.65979 0.00056 0.00063 -0.00391 -0.01116 2.64863 R7 2.83473 0.00059 0.00091 0.01979 -0.00658 2.82816 R8 2.65400 0.00011 0.00026 0.01344 0.00953 2.66353 R9 2.80655 0.00011 0.00055 0.00526 0.03842 2.84497 R10 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63637 R11 2.05691 -0.00002 -0.00007 0.00095 0.00087 2.05779 R12 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R13 3.15574 0.00091 0.00234 0.01820 0.00772 3.16346 R14 2.75497 0.00065 0.00102 0.01324 0.01426 2.76923 R15 3.46783 0.00014 0.00155 -0.03627 -0.00855 3.45928 R16 2.70716 0.00073 0.00190 -0.00974 -0.03731 2.66984 R17 2.09103 -0.00007 -0.00071 0.00426 0.00355 2.09458 R18 2.08637 0.00011 -0.00013 0.00575 0.00562 2.09199 R19 2.09921 0.00026 0.00009 0.00284 0.00293 2.10214 R20 2.09753 0.00026 0.00046 0.00229 0.00275 2.10028 A1 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08997 A2 2.09465 -0.00003 0.00014 0.00438 0.00356 2.09820 A3 2.09550 -0.00007 -0.00037 0.00084 -0.00050 2.09500 A4 2.10242 -0.00005 -0.00006 0.01826 -0.00151 2.10091 A5 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A6 2.09304 0.00002 -0.00009 -0.01046 -0.00071 2.09233 A7 2.08696 -0.00014 -0.00032 -0.01460 0.00984 2.09680 A8 2.07284 -0.00011 -0.00037 -0.10406 -0.02405 2.04880 A9 2.12296 0.00025 0.00088 0.11960 0.01452 2.13748 A10 2.08858 -0.00001 0.00021 -0.00735 -0.00934 2.07924 A11 2.08871 0.00019 -0.00003 0.08337 0.03778 2.12649 A12 2.10577 -0.00018 -0.00026 -0.07538 -0.02859 2.07719 A13 2.09947 -0.00002 -0.00020 0.01722 0.00588 2.10535 A14 2.09227 0.00000 -0.00011 -0.01040 -0.00495 2.08732 A15 2.09144 0.00002 0.00031 -0.00680 -0.00093 2.09051 A16 2.09574 0.00012 0.00021 -0.00809 -0.00165 2.09409 A17 2.09405 -0.00007 -0.00030 0.00211 -0.00130 2.09275 A18 2.09337 -0.00005 0.00009 0.00599 0.00297 2.09634 A19 1.96416 0.00011 0.00407 -0.02148 -0.00646 1.95770 A20 1.70228 0.00044 -0.00140 -0.01976 -0.11248 1.58980 A21 1.87466 -0.00040 -0.00252 0.01477 0.00173 1.87639 A22 2.16045 -0.00031 -0.00169 -0.02445 -0.18472 1.97573 A23 1.89880 -0.00032 -0.00544 0.08492 0.05940 1.95820 A24 1.94180 -0.00001 0.00086 -0.03065 -0.03400 1.90780 A25 1.96438 0.00007 0.00092 -0.02680 -0.01186 1.95253 A26 1.88882 0.00024 0.00200 -0.01501 -0.00965 1.87917 A27 1.91226 0.00009 0.00203 -0.00914 0.00170 1.91397 A28 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 A29 2.02688 -0.00027 -0.00110 0.08320 -0.08358 1.94331 A30 1.93026 0.00020 0.00247 -0.00356 0.05624 1.98650 A31 1.95820 -0.00013 -0.00140 -0.05643 -0.04087 1.91733 A32 1.81890 -0.00001 -0.00122 -0.08513 -0.02992 1.78898 A33 1.81264 0.00024 0.00097 0.06083 0.11158 1.92422 A34 1.90750 -0.00002 0.00024 0.00030 -0.00782 1.89969 D1 -0.01304 0.00006 0.00223 0.00933 0.01179 -0.00125 D2 3.12736 -0.00003 0.00229 0.01863 0.02021 -3.13562 D3 3.13474 0.00008 0.00291 0.00616 0.00960 -3.13884 D4 -0.00804 -0.00002 0.00298 0.01546 0.01801 0.00997 D5 -0.00299 0.00002 0.00217 0.00206 0.00493 0.00194 D6 -3.13824 0.00002 0.00251 -0.00045 0.00205 -3.13619 D7 3.13241 0.00000 0.00148 0.00525 0.00713 3.13954 D8 -0.00284 0.00000 0.00182 0.00274 0.00425 0.00141 D9 0.01879 -0.00008 -0.00533 -0.01066 -0.01739 0.00140 D10 -3.09222 -0.00028 -0.01451 -0.04706 -0.06330 3.12767 D11 -3.12161 0.00001 -0.00539 -0.01999 -0.02582 3.13576 D12 0.05057 -0.00018 -0.01458 -0.05638 -0.07173 -0.02116 D13 -0.00860 0.00003 0.00404 0.00068 0.00640 -0.00220 D14 3.11622 -0.00008 -0.00109 0.04306 0.04827 -3.11869 D15 3.10150 0.00022 0.01348 0.03403 0.05402 -3.12766 D16 -0.05686 0.00011 0.00835 0.07641 0.09589 0.03903 D17 -2.63117 0.00004 0.00370 -0.84588 -0.82302 2.82899 D18 1.58449 0.00009 0.00419 -0.78916 -0.76693 0.81756 D19 -0.55025 0.00006 0.00309 -0.74733 -0.76723 -1.31748 D20 0.54166 -0.00015 -0.00567 -0.88049 -0.86997 -0.32831 D21 -1.52587 -0.00010 -0.00518 -0.82378 -0.81388 -2.33975 D22 2.62258 -0.00013 -0.00628 -0.78194 -0.81418 1.80840 D23 -0.00727 0.00005 0.00031 0.01082 0.01019 0.00291 D24 3.13023 -0.00002 0.00031 0.01748 0.01786 -3.13510 D25 -3.13193 0.00016 0.00549 -0.03355 -0.03113 3.12012 D26 0.00557 0.00008 0.00549 -0.02688 -0.02347 -0.01790 D27 -0.76528 -0.00002 -0.00976 0.33932 0.33626 -0.42902 D28 1.31393 0.00007 -0.01022 0.35616 0.34027 1.65420 D29 -2.88799 0.00004 -0.00915 0.30925 0.29936 -2.58863 D30 2.35938 -0.00013 -0.01494 0.38282 0.37827 2.73765 D31 -1.84459 -0.00004 -0.01540 0.39965 0.38228 -1.46231 D32 0.23667 -0.00007 -0.01433 0.35274 0.34137 0.57804 D33 0.01313 -0.00007 -0.00343 -0.01214 -0.01593 -0.00279 D34 -3.13480 -0.00007 -0.00377 -0.00964 -0.01306 3.13533 D35 -3.12437 0.00000 -0.00343 -0.01879 -0.02360 3.13522 D36 0.01088 0.00000 -0.00377 -0.01630 -0.02073 -0.00985 D37 1.31976 -0.00030 -0.01094 -0.73235 -0.73190 0.58786 D38 -0.64263 -0.00011 -0.00867 -0.73229 -0.67945 -1.32208 D39 1.01678 0.00006 0.00880 -0.07738 -0.09908 0.91770 D40 -1.09526 0.00011 0.00977 -0.08137 -0.08695 -1.18221 D41 -3.11222 -0.00001 0.00771 -0.06126 -0.07226 3.09871 D42 -1.01706 -0.00012 0.00571 -0.05020 -0.04944 -1.06650 D43 -3.12910 -0.00007 0.00668 -0.05419 -0.03731 3.11677 D44 1.13713 -0.00019 0.00461 -0.03408 -0.02262 1.11451 D45 -0.05743 0.00007 0.00671 1.21402 1.16503 1.10760 D46 2.07017 0.00015 0.00828 1.19713 1.16769 -3.04532 D47 -2.21590 0.00022 0.00845 1.18834 1.19077 -1.02513 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460944 0.001800 NO RMS Displacement 0.347957 0.001200 NO Predicted change in Energy=-8.120604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.075140 0.248830 -0.389663 2 6 0 -2.000285 1.129736 -0.487901 3 6 0 -0.726846 0.753782 -0.020292 4 6 0 -0.531184 -0.512860 0.546981 5 6 0 -1.624053 -1.397704 0.643535 6 6 0 -2.884993 -1.023209 0.178665 7 1 0 -4.058084 0.541169 -0.754353 8 1 0 -2.148953 2.117727 -0.923294 9 1 0 -1.481903 -2.381362 1.088493 10 1 0 -3.721965 -1.715508 0.252115 11 16 0 2.191369 -0.033168 0.307455 12 8 0 1.472050 1.434275 0.670184 13 8 0 2.159248 -0.324805 -1.128286 14 6 0 0.807025 -0.943766 1.085525 15 1 0 0.844494 -0.745716 2.175450 16 1 0 0.966452 -2.033206 0.970529 17 6 0 0.383786 1.744834 -0.175570 18 1 0 0.114853 2.775060 0.146537 19 1 0 0.716860 1.775548 -1.235466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393182 0.000000 3 C 2.430204 1.407710 0.000000 4 C 2.815881 2.434617 1.401593 0.000000 5 C 2.425742 2.794575 2.423744 1.409481 0.000000 6 C 1.406143 2.421196 2.802655 2.436499 1.395105 7 H 1.088412 2.156837 3.417776 3.904289 3.411425 8 H 2.152988 1.089860 2.167521 3.420361 3.884421 9 H 3.411929 3.883496 3.410079 2.165272 1.088934 10 H 2.165384 3.406937 3.891315 3.422629 2.157647 11 S 5.319926 4.422093 3.040179 2.774846 4.066000 12 O 4.817207 3.673011 2.403117 2.796329 4.196030 13 O 5.317277 4.452807 3.274223 3.174950 4.313216 14 C 4.320842 3.828325 2.541114 1.505494 2.512281 15 H 4.788785 4.324757 3.088509 2.144440 2.977512 16 H 4.836557 4.575232 3.408267 2.175720 2.687286 17 C 3.774657 2.481873 1.496597 2.540951 3.818102 18 H 4.104315 2.753799 2.195872 3.374631 4.547830 19 H 4.174387 2.891159 2.145913 3.157775 4.368071 6 7 8 9 10 6 C 0.000000 7 H 2.166551 0.000000 8 H 3.409039 2.481705 0.000000 9 H 2.154304 4.309753 4.973333 0.000000 10 H 1.088667 2.493701 4.306930 2.482089 0.000000 11 S 5.173608 6.364980 4.997949 4.429104 6.148239 12 O 5.026394 5.780080 4.014715 4.843542 6.088818 13 O 5.257400 6.288478 4.956670 4.733024 6.199050 14 C 3.802591 5.409202 4.705943 2.702939 4.669251 15 H 4.239484 5.854493 5.173224 3.044492 5.048986 16 H 4.059651 5.903269 5.524722 2.475797 4.753767 17 C 4.297961 4.638320 2.667004 4.701505 5.386472 18 H 4.840140 4.818223 2.588714 5.479561 5.907412 19 H 4.775578 4.955325 2.903002 5.245497 5.839823 11 12 13 14 15 11 S 0.000000 12 O 1.674032 0.000000 13 O 1.465414 2.607891 0.000000 14 C 1.830571 2.503966 2.666942 0.000000 15 H 2.410644 2.722502 3.580561 1.108406 0.000000 16 H 2.437261 3.516996 2.957435 1.107032 1.767580 17 C 2.581078 1.412821 2.888483 2.999677 3.455776 18 H 3.496278 1.978356 3.926052 3.897495 4.128526 19 H 2.797542 2.078047 2.550187 3.576283 4.243514 16 17 18 19 16 H 0.000000 17 C 3.990818 0.000000 18 H 4.952131 1.112404 0.000000 19 H 4.408551 1.111423 1.808692 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 3.030008 0.563946 0.263686 2 6 0 1.876491 1.336218 0.145570 3 6 0 0.633369 0.725123 -0.105145 4 6 0 0.547598 -0.667689 -0.236216 5 6 0 1.719474 -1.441623 -0.116341 6 6 0 2.950227 -0.833833 0.132972 7 1 0 3.989449 1.038853 0.460095 8 1 0 1.939255 2.420048 0.241323 9 1 0 1.662481 -2.523830 -0.222901 10 1 0 3.849172 -1.440228 0.229818 11 16 0 -2.200851 -0.369560 0.002355 12 8 0 -1.641534 0.963290 -0.842074 13 8 0 -2.097695 -0.188361 1.452859 14 6 0 -0.756589 -1.358632 -0.533213 15 1 0 -0.845599 -1.519352 -1.626286 16 1 0 -0.803783 -2.365177 -0.074781 17 6 0 -0.564972 1.616476 -0.201428 18 1 0 -0.409091 2.510860 -0.844250 19 1 0 -0.868078 1.952433 0.813717 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709183 0.7488840 0.6345092 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 344.9082068787 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: "H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997181 0.074001 0.012283 -0.001790 Ang= 8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741240039827E-01 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 0.9978 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 0.000839289 -0.004207437 0.001437546 2 6 -0.000193674 -0.001983524 0.001281768 3 6 -0.009211658 0.001291905 -0.000801660 4 6 0.006074004 -0.005827658 0.003651459 5 6 0.000103142 0.001008714 -0.000139500 6 6 0.001626174 0.003632162 -0.001392692 7 1 0.000255950 -0.000260707 0.000312882 8 1 0.000313095 -0.000550545 -0.000100321 9 1 -0.000108012 0.000212519 -0.000446755 10 1 0.000227192 0.000302513 0.000093847 11 16 0.002885268 -0.017490605 0.006921659 12 8 0.012284060 0.013989803 -0.000953433 13 8 0.000724713 0.003122374 -0.000166452 14 6 -0.006450041 -0.004977826 -0.003260980 15 1 0.000082501 0.000599660 -0.000136496 16 1 -0.001396550 0.001217862 -0.000932874 17 6 -0.007648488 0.009647255 -0.003719582 18 1 -0.001897126 -0.001101636 -0.000216804 19 1 0.001490159 0.001375172 -0.001431611 ------------------------------------------------------------------- Cartesian Forces: Max 0.017490605 RMS 0.004579564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013989067 RMS 0.002965038 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.18D-03 DEPred=-8.12D-03 R=-3.92D-01 Trust test=-3.92D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51953. Iteration 1 RMS(Cart)= 0.09266985 RMS(Int)= 0.06915118 Iteration 2 RMS(Cart)= 0.06301628 RMS(Int)= 0.01332516 Iteration 3 RMS(Cart)= 0.01315347 RMS(Int)= 0.00615777 Iteration 4 RMS(Cart)= 0.00022395 RMS(Int)= 0.00615485 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00615485 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00615485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R2 2.65723 -0.00501 -0.00653 0.00000 -0.00878 2.64844 R3 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R4 2.66019 -0.00147 -0.00357 0.00000 -0.00212 2.65806 R5 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R6 2.64863 0.00676 0.00570 0.00000 0.00734 2.65597 R7 2.82816 0.00993 0.00485 0.00000 0.00923 2.83739 R8 2.66353 -0.00231 -0.00401 0.00000 -0.00324 2.66030 R9 2.84497 -0.00605 -0.01935 0.00000 -0.02450 2.82047 R10 2.63637 -0.00267 -0.00023 0.00000 -0.00170 2.63467 R11 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R12 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R13 3.16346 0.01399 -0.00325 0.00000 -0.00230 3.16116 R14 2.76923 -0.00047 -0.00674 0.00000 -0.00674 2.76249 R15 3.45928 0.00131 0.00172 0.00000 -0.00211 3.45717 R16 2.66984 0.01394 0.01805 0.00000 0.02325 2.69309 R17 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09329 R18 2.09199 -0.00130 -0.00227 0.00000 -0.00227 2.08971 R19 2.10214 -0.00062 -0.00126 0.00000 -0.00126 2.10088 R20 2.10028 0.00185 -0.00130 0.00000 -0.00130 2.09898 A1 2.08997 0.00084 0.00120 0.00000 0.00085 2.09082 A2 2.09820 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A3 2.09500 -0.00065 0.00041 0.00000 0.00058 2.09558 A4 2.10091 0.00063 0.00197 0.00000 0.00538 2.10629 A5 2.08993 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A6 2.09233 -0.00049 -0.00024 0.00000 -0.00194 2.09038 A7 2.09680 -0.00252 -0.00597 0.00000 -0.01012 2.08668 A8 2.04880 0.00230 0.00559 0.00000 -0.00843 2.04036 A9 2.13748 0.00020 0.00026 0.00000 0.01863 2.15611 A10 2.07924 -0.00059 0.00414 0.00000 0.00427 2.08351 A11 2.12649 0.00496 -0.01358 0.00000 -0.00492 2.12157 A12 2.07719 -0.00436 0.00956 0.00000 0.00090 2.07809 A13 2.10535 0.00061 -0.00179 0.00000 0.00027 2.10562 A14 2.08732 -0.00017 0.00191 0.00000 0.00089 2.08821 A15 2.09051 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A16 2.09409 0.00103 0.00033 0.00000 -0.00071 2.09338 A17 2.09275 -0.00054 0.00088 0.00000 0.00140 2.09415 A18 2.09634 -0.00048 -0.00121 0.00000 -0.00070 2.09565 A19 1.95770 -0.00412 0.00042 0.00000 -0.00137 1.95633 A20 1.58980 0.00322 0.05781 0.00000 0.07460 1.66440 A21 1.87639 0.00013 0.00093 0.00000 0.00200 1.87840 A22 1.97573 0.00052 0.09344 0.00000 0.12701 2.10274 A23 1.95820 0.00144 -0.02249 0.00000 -0.01894 1.93925 A24 1.90780 -0.00093 0.01484 0.00000 0.01539 1.92319 A25 1.95253 -0.00092 0.00381 0.00000 0.00152 1.95404 A26 1.87917 -0.00093 0.00336 0.00000 0.00375 1.88292 A27 1.91397 0.00049 -0.00221 0.00000 -0.00468 1.90928 A28 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 A29 1.94331 -0.00358 0.04835 0.00000 0.07960 2.02290 A30 1.98650 0.00106 -0.03012 0.00000 -0.03834 1.94815 A31 1.91733 0.00012 0.01811 0.00000 0.01172 1.92905 A32 1.78898 0.00215 0.00992 0.00000 -0.00041 1.78857 A33 1.92422 0.00070 -0.05331 0.00000 -0.06283 1.86139 A34 1.89969 -0.00030 0.00410 0.00000 0.00612 1.90581 D1 -0.00125 -0.00008 -0.00659 0.00000 -0.00643 -0.00768 D2 -3.13562 -0.00036 -0.01025 0.00000 -0.00966 3.13791 D3 -3.13884 -0.00004 -0.00577 0.00000 -0.00590 3.13844 D4 0.00997 -0.00032 -0.00943 0.00000 -0.00913 0.00084 D5 0.00194 -0.00004 -0.00333 0.00000 -0.00361 -0.00167 D6 -3.13619 0.00000 -0.00199 0.00000 -0.00213 -3.13832 D7 3.13954 -0.00008 -0.00416 0.00000 -0.00415 3.13540 D8 0.00141 -0.00004 -0.00282 0.00000 -0.00267 -0.00125 D9 0.00140 0.00016 0.01081 0.00000 0.01115 0.01255 D10 3.12767 -0.00075 0.03298 0.00000 0.03442 -3.12110 D11 3.13576 0.00044 0.01448 0.00000 0.01438 -3.13305 D12 -0.02116 -0.00047 0.03665 0.00000 0.03765 0.01649 D13 -0.00220 -0.00013 -0.00518 0.00000 -0.00585 -0.00805 D14 -3.11869 -0.00015 -0.02287 0.00000 -0.02402 3.14047 D15 -3.12766 0.00082 -0.02843 0.00000 -0.03048 3.12504 D16 0.03903 0.00080 -0.04612 0.00000 -0.04865 -0.00962 D17 2.82899 0.00071 0.36488 0.00000 0.36326 -3.09093 D18 0.81756 -0.00028 0.34041 0.00000 0.33618 1.15374 D19 -1.31748 -0.00073 0.34334 0.00000 0.34649 -0.97100 D20 -0.32831 -0.00025 0.38770 0.00000 0.38726 0.05895 D21 -2.33975 -0.00124 0.36323 0.00000 0.36018 -1.97957 D22 1.80840 -0.00169 0.36616 0.00000 0.37049 2.17888 D23 0.00291 0.00001 -0.00464 0.00000 -0.00409 -0.00118 D24 -3.13510 -0.00014 -0.00795 0.00000 -0.00782 3.14026 D25 3.12012 0.00016 0.01267 0.00000 0.01354 3.13366 D26 -0.01790 0.00001 0.00936 0.00000 0.00981 -0.00809 D27 -0.42902 0.00084 -0.14491 0.00000 -0.14793 -0.57695 D28 1.65420 -0.00003 -0.14545 0.00000 -0.14516 1.50904 D29 -2.58863 -0.00020 -0.12836 0.00000 -0.12891 -2.71754 D30 2.73765 0.00076 -0.16261 0.00000 -0.16609 2.57155 D31 -1.46231 -0.00010 -0.16314 0.00000 -0.16333 -1.62564 D32 0.57804 -0.00027 -0.14606 0.00000 -0.14707 0.43097 D33 -0.00279 0.00007 0.00895 0.00000 0.00888 0.00609 D34 3.13533 0.00003 0.00761 0.00000 0.00741 -3.14045 D35 3.13522 0.00022 0.01226 0.00000 0.01262 -3.13535 D36 -0.00985 0.00018 0.01093 0.00000 0.01115 0.00130 D37 0.58786 0.00560 0.33277 0.00000 0.33134 0.91920 D38 -1.32208 0.00472 0.30469 0.00000 0.29547 -1.02661 D39 0.91770 -0.00278 0.03991 0.00000 0.04506 0.96276 D40 -1.18221 -0.00190 0.03308 0.00000 0.03511 -1.14711 D41 3.09871 -0.00257 0.02767 0.00000 0.03028 3.12899 D42 -1.06650 0.00043 0.01703 0.00000 0.01825 -1.04825 D43 3.11677 0.00131 0.01020 0.00000 0.00830 3.12507 D44 1.11451 0.00064 0.00479 0.00000 0.00347 1.11798 D45 1.10760 -0.00573 -0.51920 0.00000 -0.51446 0.59315 D46 -3.04532 -0.00500 -0.52293 0.00000 -0.51886 2.71900 D47 -1.02513 -0.00394 -0.53526 0.00000 -0.53741 -1.56253 Item Value Threshold Converged? Maximum Force 0.013989 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.712371 0.001800 NO RMS Displacement 0.158783 0.001200 NO Predicted change in Energy=-3.820055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.047192 0.218308 -0.446847 2 6 0 -1.981212 1.113158 -0.521232 3 6 0 -0.718553 0.769841 -0.005177 4 6 0 -0.528239 -0.494898 0.577556 5 6 0 -1.609077 -1.394468 0.643717 6 6 0 -2.859837 -1.040829 0.139381 7 1 0 -4.021222 0.494310 -0.846403 8 1 0 -2.130513 2.089858 -0.981017 9 1 0 -1.466233 -2.375803 1.093079 10 1 0 -3.689643 -1.743460 0.196379 11 16 0 2.170170 -0.164613 0.189013 12 8 0 1.648317 1.414999 0.364538 13 8 0 2.057787 -0.630447 -1.192063 14 6 0 0.792726 -0.906150 1.137523 15 1 0 0.883774 -0.569599 2.188947 16 1 0 0.909746 -2.005613 1.156160 17 6 0 0.361742 1.807736 -0.106052 18 1 0 0.136534 2.695937 0.523507 19 1 0 0.493659 2.131389 -1.160364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393774 0.000000 3 C 2.433479 1.406587 0.000000 4 C 2.811261 2.429879 1.405476 0.000000 5 C 2.420443 2.789942 2.428647 1.407769 0.000000 6 C 1.401495 2.418275 2.807939 2.434417 1.394208 7 H 1.088373 2.156467 3.419240 3.899631 3.406814 8 H 2.151357 1.089786 2.165257 3.417220 3.879713 9 H 3.405909 3.878667 3.414714 2.164116 1.088738 10 H 2.162178 3.404992 3.896753 3.420333 2.156539 11 S 5.269897 4.401264 3.042308 2.746173 4.000251 12 O 4.913067 3.748224 2.480926 2.903530 4.310645 13 O 5.228436 4.450133 3.328298 3.136471 4.171295 14 C 4.303441 3.811012 2.529561 1.492529 2.500192 15 H 4.797989 4.287760 3.029147 2.143815 3.046712 16 H 4.813815 4.571435 3.420995 2.164450 2.642077 17 C 3.776673 2.478759 1.501480 2.561545 3.834109 18 H 4.149258 2.842801 2.172677 3.259797 4.448935 19 H 4.087373 2.751412 2.158177 3.310895 4.484180 6 7 8 9 10 6 C 0.000000 7 H 2.162692 0.000000 8 H 3.404174 2.477635 0.000000 9 H 2.152633 4.304313 4.968427 0.000000 10 H 1.088815 2.490974 4.302496 2.479412 0.000000 11 S 5.105996 6.311862 4.994746 4.350876 6.068791 12 O 5.138603 5.870070 4.067618 4.959977 6.204673 13 O 5.111182 6.191842 4.998645 4.548281 6.016604 14 C 3.788885 5.391785 4.691439 2.695320 4.656015 15 H 4.293879 5.865512 5.119307 3.160037 5.124883 16 H 4.021742 5.879993 5.530242 2.405472 4.705772 17 C 4.307335 4.635039 2.656406 4.720319 5.395941 18 H 4.805123 4.900077 2.787548 5.349376 5.869829 19 H 4.795648 4.812770 2.630622 5.406844 5.861333 11 12 13 14 15 11 S 0.000000 12 O 1.672816 0.000000 13 O 1.461848 2.602791 0.000000 14 C 1.829454 2.591771 2.665213 0.000000 15 H 2.412170 2.802074 3.579557 1.107722 0.000000 16 H 2.431732 3.587860 2.953511 1.105830 1.769028 17 C 2.692144 1.425123 3.162392 3.016191 3.345334 18 H 3.525665 1.987854 4.207044 3.712497 3.741094 19 H 3.146924 2.042493 3.174151 3.820520 4.320348 16 17 18 19 16 H 0.000000 17 C 4.054025 0.000000 18 H 4.806525 1.111740 0.000000 19 H 4.759643 1.110732 1.811540 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 3.011508 0.511382 0.343826 2 6 0 1.881745 1.316161 0.207549 3 6 0 0.639960 0.756505 -0.143510 4 6 0 0.536453 -0.630778 -0.343751 5 6 0 1.681536 -1.436755 -0.198841 6 6 0 2.910459 -0.871313 0.138559 7 1 0 3.968609 0.954206 0.612939 8 1 0 1.964178 2.390390 0.371469 9 1 0 1.606082 -2.512062 -0.351720 10 1 0 3.790395 -1.503317 0.247193 11 16 0 -2.171891 -0.390179 0.041542 12 8 0 -1.775566 1.108820 -0.586344 13 8 0 -1.999426 -0.441588 1.492271 14 6 0 -0.759054 -1.271772 -0.715812 15 1 0 -0.894442 -1.250332 -1.815020 16 1 0 -0.791993 -2.337741 -0.423437 17 6 0 -0.514534 1.704693 -0.293588 18 1 0 -0.369236 2.394165 -1.153520 19 1 0 -0.651842 2.300968 0.633412 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0760921 0.7571959 0.6364775 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 343.8997603143 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: "H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027595 0.004440 -0.000682 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 -0.034192 -0.005760 0.001000 Ang= -3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776510150703E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9977 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 0.000333666 -0.001154738 0.000251793 2 6 0.000024031 -0.000354800 0.000570008 3 6 -0.001922416 -0.000575110 0.002071986 4 6 0.001826190 -0.001043109 0.000614326 5 6 0.000023898 0.000318554 -0.000126155 6 6 0.000530413 0.000883561 -0.000442683 7 1 0.000077299 -0.000059266 0.000081008 8 1 0.000105111 -0.000119968 -0.000074315 9 1 -0.000031515 0.000015919 -0.000135856 10 1 0.000068521 0.000080064 0.000028529 11 16 -0.000532490 -0.004153694 0.001276677 12 8 0.002231681 0.003891221 0.000236343 13 8 0.000210848 0.000608624 -0.000109511 14 6 -0.002006930 -0.000657328 -0.001300312 15 1 0.000069391 0.000291079 0.000070031 16 1 -0.000371003 0.000264144 -0.000349414 17 6 -0.000705102 0.001538727 -0.002173164 18 1 -0.000286125 -0.000197545 0.000246301 19 1 0.000354531 0.000423664 -0.000735592 ------------------------------------------------------------------- Cartesian Forces: Max 0.004153694 RMS 0.001119958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003601737 RMS 0.000723671 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01722 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02516 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07569 0.09837 0.10703 0.12176 0.12357 Eigenvalues --- 0.15451 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21731 0.22001 0.22684 0.23070 Eigenvalues --- 0.24279 0.24713 0.32493 0.32544 0.32889 Eigenvalues --- 0.33161 0.33229 0.34856 0.34900 0.34919 Eigenvalues --- 0.34998 0.35005 0.38367 0.39555 0.41448 Eigenvalues --- 0.43923 0.45746 0.46104 0.46435 0.50149 Eigenvalues --- 0.91978 RFO step: Lambda=-1.86075315D-04 EMin= 2.76877516D-04 Quartic linear search produced a step of -0.10387. Iteration 1 RMS(Cart)= 0.01815154 RMS(Int)= 0.00053652 Iteration 2 RMS(Cart)= 0.00028003 RMS(Int)= 0.00049208 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63385 -0.00018 0.00026 -0.00084 -0.00064 2.63321 R2 2.64844 -0.00140 -0.00039 -0.00147 -0.00204 2.64640 R3 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R4 2.65806 -0.00048 -0.00049 -0.00049 -0.00086 2.65720 R5 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R6 2.65597 0.00041 0.00038 -0.00255 -0.00207 2.65390 R7 2.83739 0.00248 0.00001 0.00322 0.00357 2.84095 R8 2.66030 -0.00066 -0.00046 -0.00040 -0.00081 2.65949 R9 2.82047 -0.00284 -0.00132 -0.00425 -0.00601 2.81446 R10 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R11 2.05742 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R12 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R13 3.16116 0.00360 -0.00041 0.00730 0.00703 3.16819 R14 2.76249 -0.00011 -0.00065 0.00107 0.00042 2.76291 R15 3.45717 -0.00032 0.00056 -0.00261 -0.00238 3.45479 R16 2.69309 0.00235 0.00119 0.00110 0.00274 2.69583 R17 2.09329 0.00016 -0.00012 0.00079 0.00067 2.09396 R18 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08909 R19 2.10088 0.00004 -0.00012 0.00026 0.00014 2.10103 R20 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 A1 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A2 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A3 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A4 2.10629 0.00020 -0.00016 0.00083 0.00094 2.10724 A5 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A6 2.09038 -0.00016 0.00015 -0.00088 -0.00088 2.08951 A7 2.08668 -0.00068 -0.00014 -0.00070 -0.00119 2.08549 A8 2.04036 -0.00012 0.00199 -0.00346 -0.00261 2.03775 A9 2.15611 0.00081 -0.00188 0.00431 0.00380 2.15991 A10 2.08351 0.00015 0.00039 0.00000 0.00042 2.08393 A11 2.12157 0.00085 -0.00220 0.00549 0.00391 2.12549 A12 2.07809 -0.00100 0.00182 -0.00552 -0.00437 2.07372 A13 2.10562 0.00008 -0.00039 0.00077 0.00054 2.10616 A14 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08807 A15 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08895 A16 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A17 2.09415 -0.00005 0.00003 0.00007 0.00015 2.09429 A18 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A19 1.95633 -0.00078 0.00023 -0.00444 -0.00438 1.95195 A20 1.66440 0.00129 0.00381 -0.00108 0.00410 1.66850 A21 1.87840 0.00017 -0.00002 0.00121 0.00126 1.87965 A22 2.10274 -0.00162 0.00549 -0.01726 -0.00904 2.09371 A23 1.93925 0.00004 -0.00253 0.00629 0.00403 1.94328 A24 1.92319 0.00011 0.00137 -0.00281 -0.00138 1.92180 A25 1.95404 -0.00040 0.00060 -0.00325 -0.00283 1.95121 A26 1.88292 -0.00024 0.00028 -0.00243 -0.00215 1.88078 A27 1.90928 0.00027 0.00004 0.00034 0.00023 1.90951 A28 1.85186 0.00023 0.00034 0.00162 0.00200 1.85386 A29 2.02290 -0.00096 0.00140 -0.00824 -0.00435 2.01855 A30 1.94815 -0.00011 -0.00204 0.00198 -0.00075 1.94740 A31 1.92905 0.00050 0.00240 -0.00052 0.00141 1.93046 A32 1.78857 0.00003 0.00203 -0.00393 -0.00272 1.78585 A33 1.86139 0.00054 -0.00413 0.00966 0.00474 1.86613 A34 1.90581 0.00003 0.00018 0.00153 0.00185 1.90766 D1 -0.00768 0.00000 -0.00065 0.00260 0.00196 -0.00572 D2 3.13791 -0.00018 -0.00105 -0.00344 -0.00445 3.13346 D3 3.13844 0.00003 -0.00054 0.00285 0.00231 3.14075 D4 0.00084 -0.00015 -0.00094 -0.00318 -0.00410 -0.00326 D5 -0.00167 -0.00003 -0.00029 0.00156 0.00125 -0.00042 D6 -3.13832 0.00001 -0.00018 0.00022 0.00004 -3.13828 D7 3.13540 -0.00005 -0.00040 0.00130 0.00091 3.13631 D8 -0.00125 -0.00001 -0.00029 -0.00003 -0.00031 -0.00156 D9 0.01255 0.00003 0.00100 -0.00489 -0.00388 0.00867 D10 -3.12110 -0.00047 0.00302 -0.02435 -0.02123 3.14085 D11 -3.13305 0.00021 0.00140 0.00116 0.00254 -3.13051 D12 0.01649 -0.00029 0.00342 -0.01830 -0.01481 0.00168 D13 -0.00805 -0.00005 -0.00043 0.00304 0.00258 -0.00547 D14 3.14047 -0.00032 -0.00208 0.00832 0.00618 -3.13653 D15 3.12504 0.00048 -0.00252 0.02381 0.02118 -3.13696 D16 -0.00962 0.00022 -0.00417 0.02909 0.02478 0.01516 D17 -3.09093 -0.00055 0.03522 -0.07047 -0.03536 -3.12629 D18 1.15374 0.00016 0.03314 -0.06113 -0.02829 1.12545 D19 -0.97100 -0.00014 0.03266 -0.06407 -0.03113 -1.00212 D20 0.05895 -0.00106 0.03729 -0.09075 -0.05350 0.00545 D21 -1.97957 -0.00035 0.03521 -0.08141 -0.04643 -2.02599 D22 2.17888 -0.00066 0.03473 -0.08435 -0.04926 2.12962 D23 -0.00118 0.00003 -0.00050 0.00108 0.00061 -0.00057 D24 3.14026 -0.00010 -0.00078 0.00041 -0.00036 3.13990 D25 3.13366 0.00030 0.00113 -0.00402 -0.00285 3.13081 D26 -0.00809 0.00016 0.00085 -0.00470 -0.00382 -0.01191 D27 -0.57695 0.00034 -0.01361 0.02291 0.00912 -0.56783 D28 1.50904 0.00014 -0.01400 0.02208 0.00812 1.51716 D29 -2.71754 0.00024 -0.01228 0.02023 0.00794 -2.70960 D30 2.57155 0.00007 -0.01526 0.02816 0.01268 2.58424 D31 -1.62564 -0.00013 -0.01565 0.02732 0.01168 -1.61396 D32 0.43097 -0.00003 -0.01393 0.02548 0.01150 0.44246 D33 0.00609 0.00001 0.00087 -0.00340 -0.00254 0.00355 D34 -3.14045 -0.00003 0.00075 -0.00207 -0.00132 3.14141 D35 -3.13535 0.00015 0.00114 -0.00273 -0.00157 -3.13692 D36 0.00130 0.00010 0.00103 -0.00139 -0.00035 0.00095 D37 0.91920 0.00103 0.03212 -0.04153 -0.00952 0.90969 D38 -1.02661 0.00044 0.03023 -0.04120 -0.01169 -1.03831 D39 0.96276 -0.00001 0.00330 -0.01755 -0.01382 0.94894 D40 -1.14711 -0.00002 0.00297 -0.01634 -0.01317 -1.16028 D41 3.12899 -0.00030 0.00239 -0.01713 -0.01450 3.11449 D42 -1.04825 0.00028 0.00151 -0.01263 -0.01104 -1.05929 D43 3.12507 0.00027 0.00118 -0.01142 -0.01039 3.11468 D44 1.11798 -0.00001 0.00060 -0.01221 -0.01172 1.10626 D45 0.59315 -0.00019 -0.05037 0.09266 0.04269 0.63584 D46 2.71900 -0.00084 -0.05066 0.08772 0.03743 2.75644 D47 -1.56253 -0.00060 -0.05120 0.09141 0.04012 -1.52241 Item Value Threshold Converged? Maximum Force 0.003602 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085750 0.001800 NO RMS Displacement 0.018134 0.001200 NO Predicted change in Energy=-9.244173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.049834 0.221160 -0.435833 2 6 0 -1.985341 1.117599 -0.505944 3 6 0 -0.720372 0.772271 0.001799 4 6 0 -0.528295 -0.494885 0.576000 5 6 0 -1.607861 -1.395515 0.639354 6 6 0 -2.859460 -1.041143 0.139936 7 1 0 -4.025112 0.498544 -0.831076 8 1 0 -2.135866 2.095930 -0.961649 9 1 0 -1.462876 -2.379432 1.082240 10 1 0 -3.687987 -1.745376 0.193708 11 16 0 2.172429 -0.156535 0.210071 12 8 0 1.642107 1.424440 0.383398 13 8 0 2.081447 -0.611816 -1.176323 14 6 0 0.787853 -0.911479 1.134899 15 1 0 0.872045 -0.589616 2.191852 16 1 0 0.903551 -2.010904 1.136781 17 6 0 0.363748 1.806480 -0.121525 18 1 0 0.133314 2.713919 0.478130 19 1 0 0.509243 2.096013 -1.185170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393436 0.000000 3 C 2.433442 1.406130 0.000000 4 C 2.809749 2.427693 1.404381 0.000000 5 C 2.418461 2.787462 2.427635 1.407342 0.000000 6 C 1.400415 2.416902 2.807712 2.433697 1.393376 7 H 1.088267 2.156294 3.419051 3.898011 3.404809 8 H 2.150949 1.089705 2.164239 3.414817 3.877137 9 H 3.403830 3.876148 3.413487 2.163617 1.088697 10 H 2.161210 3.403696 3.896424 3.419580 2.155905 11 S 5.275593 4.407170 3.045383 2.746324 4.001244 12 O 4.912569 3.747460 2.480373 2.903713 4.310447 13 O 5.250926 4.469793 3.339740 3.145642 4.185913 14 C 4.298595 3.807904 2.528572 1.489350 2.493853 15 H 4.789908 4.284546 3.030983 2.140304 3.034741 16 H 4.804631 4.564184 3.416340 2.159392 2.633122 17 C 3.776847 2.478014 1.503368 2.564871 3.836529 18 H 4.145070 2.829370 2.173860 3.277762 4.465997 19 H 4.091895 2.764342 2.161745 3.300146 4.472336 6 7 8 9 10 6 C 0.000000 7 H 2.161538 0.000000 8 H 3.402691 2.477486 0.000000 9 H 2.151604 4.302159 4.965809 0.000000 10 H 1.088712 2.489782 4.301112 2.478434 0.000000 11 S 5.109536 6.318436 5.000794 4.349413 6.071998 12 O 5.138334 5.869378 4.066096 4.959712 6.204323 13 O 5.131220 6.216282 5.016344 4.559364 6.037244 14 C 3.782811 5.386822 4.689154 2.687646 4.649126 15 H 4.282331 5.856990 5.119009 3.144286 5.110993 16 H 4.011781 5.870393 5.523365 2.395572 4.694903 17 C 4.308873 4.634248 2.652860 4.723078 5.397371 18 H 4.813684 4.890236 2.757545 5.371684 5.879502 19 H 4.790179 4.820546 2.654536 5.390734 5.854427 11 12 13 14 15 11 S 0.000000 12 O 1.676534 0.000000 13 O 1.462070 2.602323 0.000000 14 C 1.828195 2.598273 2.665508 0.000000 15 H 2.409567 2.814236 3.578792 1.108077 0.000000 16 H 2.430541 3.593694 2.948786 1.105497 1.770375 17 C 2.689742 1.426570 3.148213 3.024197 3.369177 18 H 3.531197 1.987005 4.194396 3.742096 3.794194 19 H 3.128396 2.048121 3.131173 3.808590 4.329955 16 17 18 19 16 H 0.000000 17 C 4.055508 0.000000 18 H 4.832291 1.111815 0.000000 19 H 4.734312 1.111908 1.813752 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 3.015463 0.512189 0.335047 2 6 0 1.886154 1.316441 0.195395 3 6 0 0.642277 0.755867 -0.144793 4 6 0 0.538122 -0.631658 -0.335087 5 6 0 1.682911 -1.436983 -0.188390 6 6 0 2.912599 -0.871013 0.141828 7 1 0 3.973687 0.956111 0.597851 8 1 0 1.969028 2.391336 0.354108 9 1 0 1.606239 -2.513242 -0.333468 10 1 0 3.792095 -1.502992 0.253101 11 16 0 -2.173183 -0.391685 0.030340 12 8 0 -1.770587 1.109736 -0.597687 13 8 0 -2.020513 -0.431948 1.483859 14 6 0 -0.752223 -1.278356 -0.702454 15 1 0 -0.881437 -1.272839 -1.802957 16 1 0 -0.782261 -2.339337 -0.393357 17 6 0 -0.516267 1.705588 -0.270971 18 1 0 -0.368520 2.421812 -1.108422 19 1 0 -0.663324 2.271352 0.674875 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821352 0.7561026 0.6347091 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 343.8680562393 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: "H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000948 0.000909 0.000078 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777923456798E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9977 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 -0.000173413 -0.000361545 -0.000014171 2 6 -0.000105804 0.000102726 -0.000059887 3 6 -0.000922038 0.000627883 0.000427191 4 6 0.000731785 -0.000683431 0.000560249 5 6 -0.000183257 -0.000351122 0.000160754 6 6 -0.000113596 0.000213347 -0.000174099 7 1 -0.000013848 0.000038952 0.000032028 8 1 -0.000023952 0.000042150 0.000024610 9 1 -0.000023853 -0.000088973 -0.000086139 10 1 -0.000014083 -0.000036152 0.000006109 11 16 0.000028643 -0.003188355 0.001152105 12 8 0.001142563 0.002959098 -0.000399288 13 8 0.000063936 0.000625612 -0.000074446 14 6 -0.000163376 -0.000509820 -0.000619502 15 1 0.000137111 0.000131129 0.000222659 16 1 0.000032413 -0.000105071 -0.000172991 17 6 -0.000376142 0.000754948 -0.001043693 18 1 -0.000242935 -0.000153413 0.000000568 19 1 0.000219846 -0.000017965 0.000057940 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188355 RMS 0.000701795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628251 RMS 0.000419074 Search for a local minimum. Step number 9 out of a maximum of 111 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 8 9 DE= -1.41D-04 DEPred=-9.24D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6074D-01 4.1774D-01 Trust test= 1.53D+00 RLast= 1.39D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01156 0.01615 0.01728 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02518 0.04463 0.05922 0.06308 0.06742 Eigenvalues --- 0.07102 0.09929 0.10725 0.12134 0.12338 Eigenvalues --- 0.14934 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19911 0.21148 0.22000 0.22702 0.22966 Eigenvalues --- 0.24433 0.24701 0.31929 0.32501 0.32654 Eigenvalues --- 0.33169 0.33298 0.33802 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37182 0.39713 0.41565 Eigenvalues --- 0.42612 0.44731 0.45814 0.46175 0.54845 Eigenvalues --- 0.91977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.56658394D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98089 -0.98089 Iteration 1 RMS(Cart)= 0.03862577 RMS(Int)= 0.00097587 Iteration 2 RMS(Cart)= 0.00117123 RMS(Int)= 0.00030976 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00030976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63321 0.00029 -0.00063 0.00107 0.00050 2.63371 R2 2.64640 -0.00011 -0.00200 0.00144 -0.00043 2.64597 R3 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R4 2.65720 0.00029 -0.00085 0.00162 0.00070 2.65790 R5 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R6 2.65390 0.00133 -0.00203 0.00239 0.00009 2.65399 R7 2.84095 0.00128 0.00350 0.00077 0.00396 2.84492 R8 2.65949 0.00048 -0.00079 0.00320 0.00236 2.66185 R9 2.81446 -0.00014 -0.00589 0.00398 -0.00174 2.81272 R10 2.63310 0.00017 -0.00154 0.00172 0.00025 2.63335 R11 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R12 2.05737 0.00003 -0.00019 0.00037 0.00018 2.05755 R13 3.16819 0.00263 0.00689 0.00767 0.01466 3.18285 R14 2.76291 -0.00013 0.00041 0.00006 0.00047 2.76338 R15 3.45479 -0.00019 -0.00233 -0.00301 -0.00507 3.44972 R16 2.69583 0.00131 0.00268 0.00098 0.00349 2.69932 R17 2.09396 0.00026 0.00066 0.00196 0.00262 2.09658 R18 2.08909 0.00011 -0.00062 0.00146 0.00085 2.08993 R19 2.10103 -0.00007 0.00014 0.00011 0.00025 2.10127 R20 2.10120 -0.00003 0.00218 -0.00117 0.00101 2.10221 A1 2.09061 0.00013 -0.00020 -0.00021 -0.00040 2.09021 A2 2.09713 -0.00009 0.00035 -0.00041 -0.00006 2.09707 A3 2.09543 -0.00005 -0.00015 0.00061 0.00046 2.09589 A4 2.10724 0.00010 0.00093 0.00040 0.00113 2.10837 A5 2.08644 -0.00006 -0.00006 -0.00045 -0.00043 2.08601 A6 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08878 A7 2.08549 -0.00025 -0.00117 0.00064 -0.00034 2.08515 A8 2.03775 0.00005 -0.00256 -0.00207 -0.00386 2.03388 A9 2.15991 0.00020 0.00372 0.00139 0.00379 2.16370 A10 2.08393 -0.00015 0.00042 -0.00153 -0.00105 2.08288 A11 2.12549 0.00034 0.00384 0.00300 0.00615 2.13164 A12 2.07372 -0.00019 -0.00428 -0.00148 -0.00516 2.06856 A13 2.10616 0.00002 0.00053 0.00058 0.00096 2.10712 A14 2.08807 0.00005 -0.00013 0.00021 0.00016 2.08823 A15 2.08895 -0.00007 -0.00040 -0.00080 -0.00112 2.08783 A16 2.09291 0.00015 -0.00046 0.00014 -0.00029 2.09262 A17 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A18 2.09598 -0.00009 0.00032 -0.00030 0.00000 2.09598 A19 1.95195 -0.00077 -0.00429 -0.01033 -0.01443 1.93752 A20 1.66850 0.00082 0.00402 0.00524 0.00857 1.67707 A21 1.87965 0.00018 0.00123 0.00094 0.00218 1.88183 A22 2.09371 -0.00079 -0.00886 -0.00629 -0.01619 2.07752 A23 1.94328 0.00000 0.00395 0.00703 0.01059 1.95387 A24 1.92180 0.00011 -0.00136 -0.00055 -0.00176 1.92004 A25 1.95121 -0.00003 -0.00278 0.00021 -0.00248 1.94873 A26 1.88078 -0.00022 -0.00210 -0.00346 -0.00559 1.87519 A27 1.90951 0.00007 0.00022 -0.00367 -0.00319 1.90632 A28 1.85386 0.00007 0.00196 -0.00008 0.00182 1.85568 A29 2.01855 -0.00016 -0.00427 -0.00052 -0.00636 2.01219 A30 1.94740 -0.00012 -0.00074 -0.00008 -0.00034 1.94706 A31 1.93046 0.00011 0.00138 -0.00248 -0.00087 1.92959 A32 1.78585 -0.00002 -0.00266 0.00131 -0.00095 1.78490 A33 1.86613 0.00013 0.00465 0.00071 0.00592 1.87205 A34 1.90766 0.00006 0.00182 0.00151 0.00323 1.91089 D1 -0.00572 -0.00005 0.00192 -0.00112 0.00079 -0.00493 D2 3.13346 -0.00005 -0.00436 0.00014 -0.00423 3.12923 D3 3.14075 -0.00003 0.00226 -0.00091 0.00135 -3.14108 D4 -0.00326 -0.00003 -0.00402 0.00036 -0.00367 -0.00693 D5 -0.00042 0.00001 0.00123 0.00375 0.00498 0.00456 D6 -3.13828 0.00004 0.00004 0.00246 0.00251 -3.13578 D7 3.13631 -0.00001 0.00089 0.00353 0.00442 3.14072 D8 -0.00156 0.00003 -0.00030 0.00224 0.00194 0.00038 D9 0.00867 0.00005 -0.00381 -0.00357 -0.00738 0.00129 D10 3.14085 -0.00019 -0.02083 -0.00810 -0.02894 3.11191 D11 -3.13051 0.00004 0.00249 -0.00484 -0.00235 -3.13286 D12 0.00168 -0.00020 -0.01453 -0.00937 -0.02391 -0.02223 D13 -0.00547 -0.00001 0.00253 0.00559 0.00814 0.00267 D14 -3.13653 -0.00020 0.00606 0.00720 0.01323 -3.12331 D15 -3.13696 0.00025 0.02078 0.01048 0.03144 -3.10551 D16 0.01516 0.00006 0.02431 0.01209 0.03653 0.05169 D17 -3.12629 -0.00032 -0.03469 -0.03928 -0.07394 3.08295 D18 1.12545 -0.00010 -0.02775 -0.04057 -0.06817 1.05728 D19 -1.00212 -0.00017 -0.03053 -0.04070 -0.07144 -1.07357 D20 0.00545 -0.00057 -0.05248 -0.04404 -0.09660 -0.09115 D21 -2.02599 -0.00035 -0.04554 -0.04533 -0.09083 -2.11682 D22 2.12962 -0.00042 -0.04832 -0.04546 -0.09410 2.03552 D23 -0.00057 -0.00003 0.00060 -0.00302 -0.00246 -0.00302 D24 3.13990 -0.00010 -0.00036 -0.00546 -0.00585 3.13405 D25 3.13081 0.00016 -0.00280 -0.00455 -0.00729 3.12352 D26 -0.01191 0.00009 -0.00375 -0.00699 -0.01068 -0.02259 D27 -0.56783 0.00032 0.00895 0.02051 0.02973 -0.53809 D28 1.51716 0.00012 0.00796 0.02034 0.02838 1.54554 D29 -2.70960 0.00026 0.00779 0.02001 0.02796 -2.68164 D30 2.58424 0.00012 0.01244 0.02211 0.03476 2.61899 D31 -1.61396 -0.00008 0.01146 0.02194 0.03340 -1.58056 D32 0.44246 0.00006 0.01128 0.02161 0.03298 0.47545 D33 0.00355 0.00003 -0.00249 -0.00168 -0.00415 -0.00060 D34 3.14141 0.00000 -0.00130 -0.00038 -0.00167 3.13974 D35 -3.13692 0.00010 -0.00154 0.00077 -0.00076 -3.13767 D36 0.00095 0.00007 -0.00035 0.00206 0.00172 0.00266 D37 0.90969 0.00071 -0.00933 -0.00496 -0.01426 0.89543 D38 -1.03831 0.00032 -0.01147 -0.00574 -0.01680 -1.05510 D39 0.94894 -0.00023 -0.01355 -0.02199 -0.03559 0.91335 D40 -1.16028 -0.00023 -0.01292 -0.02334 -0.03620 -1.19648 D41 3.11449 -0.00023 -0.01422 -0.01948 -0.03372 3.08077 D42 -1.05929 0.00023 -0.01083 -0.01316 -0.02397 -1.08326 D43 3.11468 0.00024 -0.01020 -0.01451 -0.02458 3.09010 D44 1.10626 0.00023 -0.01149 -0.01065 -0.02210 1.08416 D45 0.63584 -0.00027 0.04188 0.03621 0.07764 0.71348 D46 2.75644 -0.00051 0.03672 0.03674 0.07310 2.82953 D47 -1.52241 -0.00041 0.03936 0.03925 0.07855 -1.44386 Item Value Threshold Converged? Maximum Force 0.002628 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.179881 0.001800 NO RMS Displacement 0.038539 0.001200 NO Predicted change in Energy=-1.000337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059226 0.229904 -0.414085 2 6 0 -1.994154 1.126157 -0.483020 3 6 0 -0.723722 0.774058 0.007149 4 6 0 -0.528682 -0.497359 0.570962 5 6 0 -1.609602 -1.398464 0.632134 6 6 0 -2.864432 -1.039434 0.143913 7 1 0 -4.037754 0.513197 -0.797033 8 1 0 -2.147269 2.108872 -0.928656 9 1 0 -1.462199 -2.388087 1.061819 10 1 0 -3.692305 -1.744795 0.194878 11 16 0 2.182495 -0.135408 0.258523 12 8 0 1.625971 1.445901 0.421536 13 8 0 2.139903 -0.564842 -1.138670 14 6 0 0.784142 -0.923426 1.128082 15 1 0 0.853672 -0.636889 2.197645 16 1 0 0.905523 -2.022101 1.092110 17 6 0 0.366446 1.800090 -0.151638 18 1 0 0.120553 2.743587 0.382941 19 1 0 0.543375 2.018695 -1.227947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393700 0.000000 3 C 2.434773 1.406498 0.000000 4 C 2.811207 2.427817 1.404431 0.000000 5 C 2.418174 2.786604 2.428012 1.408588 0.000000 6 C 1.400188 2.416654 2.808931 2.435559 1.393507 7 H 1.088311 2.156530 3.420170 3.899516 3.404833 8 H 2.151039 1.089846 2.164243 3.414838 3.876410 9 H 3.403331 3.875489 3.414211 2.165005 1.088903 10 H 2.161264 3.403767 3.897736 3.421411 2.156105 11 S 5.297311 4.425589 3.055555 2.753018 4.014337 12 O 4.912024 3.745099 2.478739 2.905360 4.313201 13 O 5.309199 4.514397 3.362425 3.169974 4.229594 14 C 4.298828 3.809904 2.532113 1.488429 2.490308 15 H 4.783642 4.290036 3.045852 2.139268 3.016379 16 H 4.802019 4.560778 3.413222 2.157169 2.631798 17 C 3.777511 2.477182 1.505464 2.569373 3.840549 18 H 4.130962 2.799635 2.175561 3.310678 4.495789 19 H 4.103764 2.791163 2.163358 3.273515 4.446592 6 7 8 9 10 6 C 0.000000 7 H 2.161649 0.000000 8 H 3.402434 2.477385 0.000000 9 H 2.151203 4.301890 4.965274 0.000000 10 H 1.088809 2.490331 4.301188 2.477657 0.000000 11 S 5.128536 6.342428 5.019268 4.359317 6.091590 12 O 5.139814 5.867932 4.062006 4.964496 6.206124 13 O 5.187835 6.280313 5.056946 4.597990 6.097975 14 C 3.780759 5.387080 4.692353 2.682474 4.645868 15 H 4.266633 5.849516 5.130167 3.117700 5.089641 16 H 4.009648 5.867929 5.519781 2.396033 4.692755 17 C 4.311476 4.633530 2.649125 4.728345 5.399976 18 H 4.824782 4.864000 2.695583 5.412953 5.892269 19 H 4.779885 4.841379 2.708740 5.355845 5.842026 11 12 13 14 15 11 S 0.000000 12 O 1.684290 0.000000 13 O 1.462319 2.596432 0.000000 14 C 1.825514 2.611819 2.665490 0.000000 15 H 2.403633 2.844121 3.576392 1.109461 0.000000 16 H 2.425930 3.604962 2.936610 1.105944 1.773051 17 C 2.685595 1.428419 3.116454 3.038042 3.419852 18 H 3.543402 1.987904 4.163986 3.800339 3.906179 19 H 3.088117 2.054483 3.038344 3.776892 4.345467 16 17 18 19 16 H 0.000000 17 C 4.055448 0.000000 18 H 4.881689 1.111947 0.000000 19 H 4.673526 1.112444 1.816372 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 3.028719 0.516092 0.313394 2 6 0 1.897298 1.317772 0.173408 3 6 0 0.648276 0.752284 -0.140289 4 6 0 0.542695 -0.637551 -0.312448 5 6 0 1.690473 -1.440543 -0.164356 6 6 0 2.923349 -0.870079 0.146207 7 1 0 3.989912 0.964752 0.556771 8 1 0 1.981482 2.394990 0.315806 9 1 0 1.612894 -2.519414 -0.289772 10 1 0 3.803549 -1.500798 0.259988 11 16 0 -2.180959 -0.392584 0.005059 12 8 0 -1.756350 1.111489 -0.622876 13 8 0 -2.072577 -0.401525 1.463328 14 6 0 -0.744179 -1.295815 -0.667503 15 1 0 -0.860574 -1.331897 -1.770251 16 1 0 -0.776573 -2.344269 -0.317063 17 6 0 -0.516485 1.701888 -0.229752 18 1 0 -0.358906 2.468511 -1.019614 19 1 0 -0.685894 2.205465 0.747613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0973307 0.7513030 0.6292336 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 343.6235178181 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: "H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003385 0.002081 0.000564 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779168447523E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9977 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 0.000085993 0.000064741 0.000046220 2 6 -0.000128286 -0.000192847 -0.000224250 3 6 -0.000341724 0.000735392 -0.000932875 4 6 -0.000661111 -0.000546398 0.000397899 5 6 0.000062397 0.000123550 -0.000052960 6 6 0.000114444 0.000132715 0.000216266 7 1 0.000019327 0.000022699 0.000035747 8 1 -0.000062484 0.000014637 0.000138970 9 1 0.000005129 0.000101783 -0.000007778 10 1 0.000047276 -0.000016086 -0.000038225 11 16 0.000121849 -0.000734796 0.000777149 12 8 -0.000186483 0.001084602 -0.000812996 13 8 -0.000004999 0.000307287 -0.000263952 14 6 0.000653262 0.000037013 -0.000026808 15 1 -0.000159630 -0.000192988 -0.000040435 16 1 0.000046278 -0.000162506 -0.000025121 17 6 0.000256779 -0.000379533 0.000543014 18 1 0.000105786 -0.000268557 -0.000239600 19 1 0.000026196 -0.000130710 0.000509735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084602 RMS 0.000358344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612316 RMS 0.000185702 Search for a local minimum. Step number 10 out of a maximum of 111 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 8 9 10 DE= -1.24D-04 DEPred=-1.00D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 4.3850D-01 8.2969D-01 Trust test= 1.24D+00 RLast= 2.77D-01 DXMaxT set to 4.39D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00684 0.01242 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02602 0.04426 0.05714 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12160 0.12313 Eigenvalues --- 0.14759 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19671 0.21355 0.22000 0.22727 0.23093 Eigenvalues --- 0.24524 0.24665 0.31761 0.32506 0.32752 Eigenvalues --- 0.33174 0.33443 0.34832 0.34886 0.34938 Eigenvalues --- 0.35006 0.35044 0.38012 0.41475 0.41541 Eigenvalues --- 0.42794 0.44538 0.45835 0.46285 0.55628 Eigenvalues --- 0.92018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.16579157D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34038 -0.36513 0.02475 Iteration 1 RMS(Cart)= 0.03455395 RMS(Int)= 0.00083328 Iteration 2 RMS(Cart)= 0.00097984 RMS(Int)= 0.00026289 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00026288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63371 -0.00017 0.00019 -0.00095 -0.00072 2.63299 R2 2.64597 0.00000 -0.00010 -0.00026 -0.00024 2.64573 R3 2.05661 -0.00002 0.00003 -0.00019 -0.00015 2.05646 R4 2.65790 0.00001 0.00026 -0.00037 -0.00018 2.65771 R5 2.05951 -0.00003 0.00009 -0.00014 -0.00004 2.05947 R6 2.65399 0.00061 0.00008 -0.00080 -0.00091 2.65308 R7 2.84492 -0.00001 0.00126 -0.00059 0.00044 2.84535 R8 2.66185 -0.00035 0.00082 -0.00145 -0.00067 2.66117 R9 2.81272 0.00060 -0.00044 0.00115 0.00086 2.81358 R10 2.63335 -0.00014 0.00012 -0.00104 -0.00085 2.63250 R11 2.05773 -0.00009 0.00013 -0.00035 -0.00021 2.05751 R12 2.05755 -0.00003 0.00007 -0.00024 -0.00017 2.05738 R13 3.18285 0.00049 0.00481 0.00238 0.00724 3.19009 R14 2.76338 0.00016 0.00015 0.00071 0.00085 2.76424 R15 3.44972 0.00004 -0.00167 -0.00138 -0.00285 3.44687 R16 2.69932 -0.00042 0.00112 -0.00287 -0.00191 2.69741 R17 2.09658 -0.00010 0.00087 0.00023 0.00110 2.09768 R18 2.08993 0.00017 0.00030 0.00083 0.00113 2.09106 R19 2.10127 -0.00037 0.00008 -0.00051 -0.00043 2.10084 R20 2.10221 -0.00051 0.00029 -0.00055 -0.00026 2.10195 A1 2.09021 0.00004 -0.00013 -0.00018 -0.00030 2.08992 A2 2.09707 -0.00004 -0.00003 0.00005 0.00001 2.09708 A3 2.09589 0.00000 0.00016 0.00014 0.00029 2.09618 A4 2.10837 -0.00008 0.00036 -0.00046 -0.00028 2.10809 A5 2.08601 0.00001 -0.00014 0.00014 0.00009 2.08610 A6 2.08878 0.00007 -0.00022 0.00033 0.00020 2.08898 A7 2.08515 -0.00003 -0.00008 0.00058 0.00069 2.08584 A8 2.03388 0.00036 -0.00125 0.00048 -0.00005 2.03383 A9 2.16370 -0.00033 0.00120 -0.00103 -0.00083 2.16286 A10 2.08288 -0.00006 -0.00037 -0.00035 -0.00068 2.08220 A11 2.13164 -0.00003 0.00200 0.00223 0.00365 2.13529 A12 2.06856 0.00009 -0.00165 -0.00191 -0.00304 2.06553 A13 2.10712 0.00000 0.00031 0.00020 0.00038 2.10750 A14 2.08823 -0.00003 0.00006 -0.00033 -0.00021 2.08802 A15 2.08783 0.00003 -0.00037 0.00014 -0.00017 2.08766 A16 2.09262 0.00013 -0.00009 0.00021 0.00017 2.09279 A17 2.09458 -0.00004 0.00010 0.00004 0.00011 2.09469 A18 2.09598 -0.00009 -0.00001 -0.00025 -0.00028 2.09570 A19 1.93752 -0.00040 -0.00480 -0.00601 -0.01065 1.92687 A20 1.67707 0.00016 0.00282 -0.00074 0.00144 1.67851 A21 1.88183 0.00014 0.00071 0.00070 0.00134 1.88317 A22 2.07752 -0.00015 -0.00529 -0.01049 -0.01674 2.06078 A23 1.95387 0.00003 0.00350 0.00647 0.00957 1.96344 A24 1.92004 -0.00010 -0.00057 -0.00332 -0.00378 1.91626 A25 1.94873 0.00000 -0.00077 -0.00233 -0.00299 1.94574 A26 1.87519 0.00004 -0.00185 0.00080 -0.00101 1.87418 A27 1.90632 0.00006 -0.00109 -0.00120 -0.00208 1.90424 A28 1.85568 -0.00004 0.00057 -0.00069 -0.00018 1.85551 A29 2.01219 0.00056 -0.00206 -0.00335 -0.00674 2.00545 A30 1.94706 -0.00002 -0.00010 0.00301 0.00330 1.95037 A31 1.92959 -0.00013 -0.00033 -0.00235 -0.00245 1.92714 A32 1.78490 -0.00024 -0.00026 -0.00106 -0.00093 1.78397 A33 1.87205 -0.00021 0.00190 0.00423 0.00658 1.87863 A34 1.91089 0.00001 0.00105 -0.00023 0.00074 1.91163 D1 -0.00493 -0.00006 0.00022 -0.00003 0.00017 -0.00476 D2 3.12923 0.00008 -0.00133 0.00275 0.00140 3.13063 D3 -3.14108 -0.00007 0.00040 -0.00132 -0.00092 3.14118 D4 -0.00693 0.00007 -0.00115 0.00146 0.00031 -0.00662 D5 0.00456 0.00000 0.00166 -0.00010 0.00157 0.00613 D6 -3.13578 0.00004 0.00085 0.00061 0.00147 -3.13430 D7 3.14072 0.00001 0.00148 0.00119 0.00266 -3.13980 D8 0.00038 0.00005 0.00067 0.00189 0.00256 0.00295 D9 0.00129 0.00006 -0.00241 -0.00057 -0.00297 -0.00169 D10 3.11191 0.00011 -0.00932 0.00019 -0.00918 3.10273 D11 -3.13286 -0.00008 -0.00086 -0.00335 -0.00420 -3.13706 D12 -0.02223 -0.00003 -0.00777 -0.00260 -0.01041 -0.03264 D13 0.00267 0.00001 0.00271 0.00128 0.00400 0.00667 D14 -3.12331 -0.00004 0.00435 0.00405 0.00838 -3.11492 D15 -3.10551 -0.00006 0.01018 0.00043 0.01068 -3.09483 D16 0.05169 -0.00010 0.01182 0.00320 0.01506 0.06675 D17 3.08295 -0.00013 -0.02429 -0.04552 -0.06979 3.01316 D18 1.05728 -0.00018 -0.02250 -0.04407 -0.06643 0.99085 D19 -1.07357 -0.00009 -0.02355 -0.04421 -0.06794 -1.14150 D20 -0.09115 -0.00007 -0.03156 -0.04469 -0.07627 -0.16743 D21 -2.11682 -0.00012 -0.02977 -0.04324 -0.07291 -2.18974 D22 2.03552 -0.00003 -0.03081 -0.04338 -0.07442 1.96110 D23 -0.00302 -0.00007 -0.00085 -0.00144 -0.00231 -0.00534 D24 3.13405 -0.00001 -0.00198 0.00005 -0.00195 3.13210 D25 3.12352 -0.00003 -0.00241 -0.00407 -0.00646 3.11706 D26 -0.02259 0.00003 -0.00354 -0.00258 -0.00609 -0.02869 D27 -0.53809 0.00021 0.00990 0.02641 0.03647 -0.50162 D28 1.54554 0.00022 0.00946 0.02938 0.03885 1.58439 D29 -2.68164 0.00011 0.00932 0.02495 0.03438 -2.64726 D30 2.61899 0.00017 0.01152 0.02915 0.04079 2.65979 D31 -1.58056 0.00018 0.01108 0.03211 0.04317 -1.53739 D32 0.47545 0.00006 0.01094 0.02768 0.03870 0.51415 D33 -0.00060 0.00007 -0.00135 0.00084 -0.00049 -0.00109 D34 3.13974 0.00003 -0.00054 0.00014 -0.00039 3.13935 D35 -3.13767 0.00001 -0.00022 -0.00064 -0.00085 -3.13853 D36 0.00266 -0.00003 0.00059 -0.00135 -0.00076 0.00191 D37 0.89543 0.00035 -0.00462 -0.02077 -0.02528 0.87015 D38 -1.05510 0.00024 -0.00543 -0.01960 -0.02456 -1.07966 D39 0.91335 -0.00021 -0.01177 -0.01756 -0.02940 0.88395 D40 -1.19648 -0.00014 -0.01199 -0.01791 -0.02988 -1.22636 D41 3.08077 -0.00014 -0.01112 -0.01691 -0.02809 3.05268 D42 -1.08326 0.00012 -0.00789 -0.01094 -0.01880 -1.10206 D43 3.09010 0.00020 -0.00811 -0.01128 -0.01928 3.07082 D44 1.08416 0.00019 -0.00723 -0.01029 -0.01748 1.06668 D45 0.71348 -0.00010 0.02537 0.05025 0.07532 0.78880 D46 2.82953 0.00001 0.02395 0.05142 0.07512 2.90465 D47 -1.44386 -0.00016 0.02574 0.05233 0.07808 -1.36578 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.152733 0.001800 NO RMS Displacement 0.034539 0.001200 NO Predicted change in Energy=-2.725349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.066486 0.237061 -0.397539 2 6 0 -1.999637 1.130069 -0.473102 3 6 0 -0.725828 0.771690 0.003279 4 6 0 -0.529650 -0.500795 0.563070 5 6 0 -1.612349 -1.398819 0.629649 6 6 0 -2.869901 -1.034914 0.153468 7 1 0 -4.047941 0.525242 -0.768947 8 1 0 -2.154201 2.115529 -0.912071 9 1 0 -1.464144 -2.390247 1.054582 10 1 0 -3.698763 -1.738664 0.208495 11 16 0 2.190722 -0.110976 0.299112 12 8 0 1.602947 1.462703 0.465884 13 8 0 2.188839 -0.509524 -1.108316 14 6 0 0.782963 -0.933760 1.116574 15 1 0 0.835594 -0.685367 2.197189 16 1 0 0.911916 -2.030303 1.043078 17 6 0 0.369103 1.790144 -0.172793 18 1 0 0.108835 2.761039 0.302118 19 1 0 0.580710 1.949548 -1.253086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393320 0.000000 3 C 2.434166 1.406401 0.000000 4 C 2.811181 2.427803 1.403948 0.000000 5 C 2.417795 2.785915 2.426802 1.408232 0.000000 6 C 1.400062 2.416009 2.807744 2.435125 1.393059 7 H 1.088231 2.156128 3.419576 3.899409 3.404437 8 H 2.150732 1.089824 2.164259 3.414726 3.875712 9 H 3.402779 3.874686 3.412945 2.164461 1.088790 10 H 2.161143 3.403121 3.896451 3.420719 2.155456 11 S 5.314573 4.437974 3.061516 2.760807 4.028789 12 O 4.904212 3.737773 2.472791 2.900472 4.307348 13 O 5.355468 4.542587 3.372304 3.191205 4.273218 14 C 4.299025 3.811735 2.534647 1.488885 2.488151 15 H 4.775952 4.297068 3.061748 2.137359 2.993095 16 H 4.800416 4.556741 3.408013 2.155902 2.634693 17 C 3.777016 2.477259 1.505697 2.568589 3.839211 18 H 4.116145 2.776092 2.177952 3.333965 4.513775 19 H 4.119055 2.817465 2.161676 3.245844 4.423320 6 7 8 9 10 6 C 0.000000 7 H 2.161646 0.000000 8 H 3.401895 2.477044 0.000000 9 H 2.150601 4.301319 4.964465 0.000000 10 H 1.088717 2.490499 4.300714 2.476681 0.000000 11 S 5.146336 6.361323 5.030173 4.373083 6.110942 12 O 5.132452 5.859707 4.054762 4.959721 6.198639 13 O 5.240132 6.331140 5.078525 4.643224 6.156999 14 C 3.779050 5.387162 4.694730 2.678560 4.643097 15 H 4.246136 5.840587 5.143092 3.082362 5.062088 16 H 4.010529 5.866381 5.514671 2.403196 4.694672 17 C 4.310284 4.633104 2.649428 4.726828 5.398647 18 H 4.827445 4.839913 2.648069 5.438401 5.895243 19 H 4.774110 4.866975 2.761082 5.323587 5.835496 11 12 13 14 15 11 S 0.000000 12 O 1.688122 0.000000 13 O 1.462771 2.590571 0.000000 14 C 1.824007 2.615111 2.665821 0.000000 15 H 2.401873 2.863643 3.576109 1.110044 0.000000 16 H 2.423354 3.607182 2.927763 1.106543 1.773880 17 C 2.674929 1.427409 3.078169 3.041940 3.458697 18 H 3.547214 1.986168 4.124600 3.843088 3.999649 19 H 3.040924 2.058360 2.941781 3.737601 4.348810 16 17 18 19 16 H 0.000000 17 C 4.045838 0.000000 18 H 4.914358 1.111718 0.000000 19 H 4.606656 1.112305 1.816547 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 3.038063 0.523237 0.294093 2 6 0 1.902747 1.319803 0.160377 3 6 0 0.651472 0.746828 -0.129405 4 6 0 0.547812 -0.644344 -0.287406 5 6 0 1.699566 -1.441924 -0.144425 6 6 0 2.934181 -0.864914 0.144364 7 1 0 4.001262 0.977477 0.518056 8 1 0 1.985790 2.398959 0.287817 9 1 0 1.623715 -2.522216 -0.257031 10 1 0 3.817161 -1.492201 0.254644 11 16 0 -2.187930 -0.392283 -0.014943 12 8 0 -1.737907 1.102389 -0.657742 13 8 0 -2.116744 -0.361435 1.445769 14 6 0 -0.737876 -1.313770 -0.627485 15 1 0 -0.838718 -1.396102 -1.729868 16 1 0 -0.773007 -2.347432 -0.234107 17 6 0 -0.519704 1.690340 -0.201899 18 1 0 -0.353570 2.496498 -0.949176 19 1 0 -0.716109 2.142387 0.795248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1167817 0.7473345 0.6255768 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 343.5780095428 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: "H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004910 0.001881 0.000170 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779493940254E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9977 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 -0.000224576 0.000020557 0.000049344 2 6 -0.000026780 0.000014227 -0.000217775 3 6 -0.000380757 0.001096993 -0.001183993 4 6 -0.000173849 -0.000428134 0.000415362 5 6 0.000025160 -0.000272736 0.000170560 6 6 -0.000275421 0.000028830 0.000073383 7 1 -0.000035892 -0.000004177 -0.000011155 8 1 -0.000020566 0.000011951 0.000072899 9 1 -0.000013400 0.000003720 0.000057363 10 1 -0.000038317 -0.000036413 -0.000031477 11 16 0.000160667 -0.000151210 0.000944957 12 8 0.000403014 0.000377667 -0.000794685 13 8 0.000016257 0.000129362 -0.000354454 14 6 0.000661118 -0.000202543 0.000150779 15 1 -0.000098353 -0.000235467 -0.000150458 16 1 0.000048249 -0.000091712 -0.000013149 17 6 -0.000094768 -0.000070324 0.000733139 18 1 0.000048783 -0.000246198 -0.000245415 19 1 0.000019432 0.000055608 0.000334776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183993 RMS 0.000346643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001085869 RMS 0.000205119 Search for a local minimum. Step number 11 out of a maximum of 111 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 9 10 11 DE= -3.25D-05 DEPred=-2.73D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 7.3747D-01 7.5496D-01 Trust test= 1.19D+00 RLast= 2.52D-01 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00275 0.01269 0.01615 0.01746 Eigenvalues --- 0.02016 0.02098 0.02119 0.02121 0.02138 Eigenvalues --- 0.02568 0.04117 0.05208 0.05965 0.06788 Eigenvalues --- 0.07142 0.10134 0.10863 0.12079 0.12281 Eigenvalues --- 0.14667 0.15990 0.16001 0.16003 0.16015 Eigenvalues --- 0.19492 0.21389 0.22000 0.22749 0.23114 Eigenvalues --- 0.24283 0.24684 0.31310 0.32535 0.32772 Eigenvalues --- 0.33194 0.33635 0.34834 0.34916 0.34977 Eigenvalues --- 0.35008 0.35100 0.38123 0.40828 0.41602 Eigenvalues --- 0.42747 0.44342 0.45836 0.46368 0.57368 Eigenvalues --- 0.92132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.27737976D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61261 1.05655 -0.92616 0.25701 Iteration 1 RMS(Cart)= 0.01411535 RMS(Int)= 0.00027769 Iteration 2 RMS(Cart)= 0.00013776 RMS(Int)= 0.00025154 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 0.00030 0.00078 -0.00087 -0.00005 2.63295 R2 2.64573 0.00021 0.00033 -0.00133 -0.00088 2.64486 R3 2.05646 0.00004 0.00017 -0.00023 -0.00006 2.05639 R4 2.65771 0.00022 0.00076 -0.00090 -0.00021 2.65750 R5 2.05947 -0.00002 0.00023 -0.00023 0.00001 2.05948 R6 2.65308 0.00109 0.00095 0.00016 0.00090 2.65398 R7 2.84535 0.00015 0.00156 -0.00014 0.00123 2.84659 R8 2.66117 0.00032 0.00204 -0.00249 -0.00049 2.66068 R9 2.81358 0.00082 0.00004 -0.00121 -0.00106 2.81252 R10 2.63250 0.00037 0.00090 -0.00130 -0.00033 2.63217 R11 2.05751 0.00002 0.00036 -0.00051 -0.00015 2.05737 R12 2.05738 0.00005 0.00024 -0.00025 -0.00001 2.05736 R13 3.19009 0.00017 0.00520 0.00097 0.00624 3.19633 R14 2.76424 0.00031 -0.00012 -0.00002 -0.00015 2.76409 R15 3.44687 0.00016 -0.00168 -0.00189 -0.00339 3.44348 R16 2.69741 0.00017 0.00237 -0.00120 0.00106 2.69847 R17 2.09768 -0.00020 0.00115 -0.00026 0.00089 2.09857 R18 2.09106 0.00010 0.00029 0.00084 0.00113 2.09219 R19 2.10084 -0.00033 0.00030 -0.00092 -0.00062 2.10022 R20 2.10195 -0.00031 0.00021 -0.00100 -0.00080 2.10115 A1 2.08992 0.00009 -0.00010 -0.00004 -0.00013 2.08979 A2 2.09708 -0.00003 -0.00014 -0.00013 -0.00027 2.09681 A3 2.09618 -0.00006 0.00023 0.00018 0.00040 2.09658 A4 2.10809 0.00002 0.00062 -0.00009 0.00036 2.10845 A5 2.08610 -0.00001 -0.00030 -0.00019 -0.00041 2.08569 A6 2.08898 0.00000 -0.00033 0.00030 0.00006 2.08904 A7 2.08584 -0.00007 -0.00019 -0.00043 -0.00044 2.08540 A8 2.03383 0.00052 -0.00189 0.00096 -0.00022 2.03361 A9 2.16286 -0.00045 0.00188 -0.00024 0.00069 2.16356 A10 2.08220 -0.00010 -0.00054 0.00022 -0.00027 2.08193 A11 2.13529 0.00003 0.00169 0.00126 0.00234 2.13763 A12 2.06553 0.00007 -0.00115 -0.00150 -0.00211 2.06342 A13 2.10750 -0.00002 0.00035 0.00011 0.00032 2.10782 A14 2.08802 0.00001 0.00022 -0.00025 0.00004 2.08806 A15 2.08766 0.00001 -0.00058 0.00015 -0.00036 2.08729 A16 2.09279 0.00009 -0.00014 0.00023 0.00013 2.09292 A17 2.09469 -0.00006 0.00011 0.00019 0.00028 2.09498 A18 2.09570 -0.00003 0.00003 -0.00042 -0.00041 2.09529 A19 1.92687 -0.00030 -0.00440 -0.00709 -0.01134 1.91553 A20 1.67851 0.00014 0.00412 0.00772 0.01118 1.68969 A21 1.88317 0.00004 0.00062 0.00095 0.00158 1.88475 A22 2.06078 0.00014 -0.00202 0.00349 0.00059 2.06137 A23 1.96344 0.00007 0.00234 0.00530 0.00716 1.97061 A24 1.91626 -0.00010 0.00064 -0.00211 -0.00134 1.91491 A25 1.94574 0.00004 0.00023 -0.00286 -0.00248 1.94326 A26 1.87418 0.00000 -0.00280 0.00228 -0.00048 1.87371 A27 1.90424 0.00004 -0.00139 -0.00199 -0.00315 1.90110 A28 1.85551 -0.00006 0.00077 -0.00077 -0.00006 1.85544 A29 2.00545 0.00043 -0.00052 0.00589 0.00415 2.00960 A30 1.95037 -0.00002 -0.00132 -0.00147 -0.00241 1.94796 A31 1.92714 -0.00006 0.00000 -0.00035 -0.00016 1.92698 A32 1.78397 -0.00008 0.00042 -0.00040 0.00037 1.78434 A33 1.87863 -0.00022 0.00020 -0.00349 -0.00289 1.87573 A34 1.91163 -0.00006 0.00140 -0.00041 0.00091 1.91254 D1 -0.00476 -0.00004 -0.00004 -0.00105 -0.00112 -0.00588 D2 3.13063 0.00005 -0.00223 0.00283 0.00057 3.13119 D3 3.14118 -0.00004 0.00067 -0.00278 -0.00212 3.13906 D4 -0.00662 0.00006 -0.00152 0.00110 -0.00043 -0.00705 D5 0.00613 -0.00001 0.00240 -0.00150 0.00091 0.00704 D6 -3.13430 0.00002 0.00110 -0.00010 0.00101 -3.13329 D7 -3.13980 -0.00001 0.00169 0.00023 0.00191 -3.13790 D8 0.00295 0.00002 0.00039 0.00163 0.00201 0.00495 D9 -0.00169 0.00006 -0.00279 0.00213 -0.00065 -0.00234 D10 3.10273 0.00012 -0.01035 0.01063 0.00021 3.10294 D11 -3.13706 -0.00004 -0.00060 -0.00176 -0.00234 -3.13940 D12 -0.03264 0.00002 -0.00816 0.00674 -0.00148 -0.03413 D13 0.00667 -0.00001 0.00323 -0.00066 0.00259 0.00926 D14 -3.11492 -0.00001 0.00401 0.00043 0.00443 -3.11050 D15 -3.09483 -0.00011 0.01146 -0.00985 0.00169 -3.09315 D16 0.06675 -0.00010 0.01224 -0.00875 0.00353 0.07028 D17 3.01316 0.00000 -0.01335 -0.00141 -0.01474 2.99842 D18 0.99085 -0.00016 -0.01261 -0.00379 -0.01628 0.97457 D19 -1.14150 -0.00002 -0.01349 -0.00201 -0.01567 -1.15717 D20 -0.16743 0.00008 -0.02135 0.00749 -0.01387 -0.18130 D21 -2.18974 -0.00008 -0.02060 0.00511 -0.01541 -2.20515 D22 1.96110 0.00006 -0.02148 0.00690 -0.01479 1.94630 D23 -0.00534 -0.00004 -0.00090 -0.00189 -0.00282 -0.00816 D24 3.13210 0.00003 -0.00307 0.00010 -0.00299 3.12911 D25 3.11706 -0.00005 -0.00164 -0.00291 -0.00453 3.11253 D26 -0.02869 0.00002 -0.00381 -0.00092 -0.00470 -0.03339 D27 -0.50162 0.00019 0.00342 0.01410 0.01770 -0.48392 D28 1.58439 0.00016 0.00185 0.01897 0.02084 1.60522 D29 -2.64726 0.00006 0.00335 0.01493 0.01840 -2.62885 D30 2.65979 0.00020 0.00419 0.01516 0.01950 2.67929 D31 -1.53739 0.00018 0.00262 0.02003 0.02264 -1.51475 D32 0.51415 0.00007 0.00412 0.01600 0.02021 0.53436 D33 -0.00109 0.00005 -0.00193 0.00298 0.00106 -0.00002 D34 3.13935 0.00002 -0.00063 0.00158 0.00096 3.14031 D35 -3.13853 -0.00002 0.00023 0.00100 0.00123 -3.13730 D36 0.00191 -0.00004 0.00153 -0.00040 0.00113 0.00304 D37 0.87015 0.00028 0.00270 0.02293 0.02566 0.89581 D38 -1.07966 0.00025 0.00128 0.02034 0.02206 -1.05761 D39 0.88395 -0.00025 -0.00887 -0.01644 -0.02539 0.85855 D40 -1.22636 -0.00017 -0.00926 -0.01859 -0.02781 -1.25417 D41 3.05268 -0.00012 -0.00795 -0.01788 -0.02590 3.02678 D42 -1.10206 0.00001 -0.00592 -0.01211 -0.01802 -1.12008 D43 3.07082 0.00009 -0.00631 -0.01426 -0.02044 3.05038 D44 1.06668 0.00014 -0.00500 -0.01355 -0.01853 1.04815 D45 0.78880 -0.00015 0.01181 -0.01571 -0.00423 0.78457 D46 2.90465 -0.00001 0.01019 -0.01463 -0.00471 2.89994 D47 -1.36578 -0.00020 0.01200 -0.01664 -0.00465 -1.37044 Item Value Threshold Converged? Maximum Force 0.001086 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.067912 0.001800 NO RMS Displacement 0.014101 0.001200 NO Predicted change in Energy=-4.060042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.070457 0.239697 -0.390159 2 6 0 -2.002531 1.130909 -0.471068 3 6 0 -0.726919 0.770952 -0.001082 4 6 0 -0.530329 -0.501963 0.558779 5 6 0 -1.613692 -1.398549 0.628404 6 6 0 -2.872858 -1.032563 0.158641 7 1 0 -4.053567 0.530432 -0.755041 8 1 0 -2.158418 2.117062 -0.908020 9 1 0 -1.464919 -2.390972 1.050609 10 1 0 -3.702108 -1.735565 0.217138 11 16 0 2.195953 -0.103694 0.322944 12 8 0 1.602439 1.473925 0.463544 13 8 0 2.224777 -0.497293 -1.085502 14 6 0 0.780909 -0.938064 1.111569 15 1 0 0.824517 -0.709211 2.197372 16 1 0 0.912876 -2.033417 1.019153 17 6 0 0.368662 1.788669 -0.182854 18 1 0 0.102500 2.763608 0.279570 19 1 0 0.585897 1.935693 -1.263353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393295 0.000000 3 C 2.434293 1.406287 0.000000 4 C 2.811190 2.427805 1.404423 0.000000 5 C 2.417330 2.785353 2.426799 1.407973 0.000000 6 C 1.399597 2.415495 2.807710 2.434972 1.392883 7 H 1.088196 2.155913 3.419487 3.899380 3.404097 8 H 2.150464 1.089828 2.164195 3.414889 3.875158 9 H 3.402056 3.874039 3.412985 2.164188 1.088712 10 H 2.160892 3.402773 3.896409 3.420332 2.155041 11 S 5.325552 4.447693 3.068090 2.765294 4.035263 12 O 4.907961 3.739915 2.477086 2.908935 4.315296 13 O 5.391303 4.571510 3.390710 3.208472 4.299253 14 C 4.298293 3.812208 2.536192 1.488323 2.485881 15 H 4.771432 4.301025 3.070999 2.136246 2.980219 16 H 4.797932 4.553386 3.405040 2.154098 2.634253 17 C 3.777542 2.477554 1.506349 2.570059 3.840081 18 H 4.109296 2.767728 2.176552 3.338021 4.515589 19 H 4.124050 2.824066 2.161812 3.241650 4.419740 6 7 8 9 10 6 C 0.000000 7 H 2.161445 0.000000 8 H 3.401225 2.476366 0.000000 9 H 2.150157 4.300706 4.963824 0.000000 10 H 1.088710 2.490663 4.300197 2.475732 0.000000 11 S 5.155835 6.373435 5.040593 4.377570 6.120565 12 O 5.138456 5.862212 4.054486 4.968980 6.204817 13 O 5.274494 6.370480 5.106736 4.665066 6.193396 14 C 3.777170 5.386359 4.695974 2.675518 4.640415 15 H 4.234567 5.835166 5.150649 3.063479 5.046292 16 H 4.009236 5.864013 5.511200 2.404734 4.693615 17 C 4.310849 4.633213 2.649498 4.727880 5.399203 18 H 4.824758 4.830153 2.634414 5.442518 5.892495 19 H 4.774473 4.874193 2.773160 5.317922 5.835835 11 12 13 14 15 11 S 0.000000 12 O 1.691423 0.000000 13 O 1.462693 2.583128 0.000000 14 C 1.822211 2.629171 2.665737 0.000000 15 H 2.400202 2.894375 3.575318 1.110515 0.000000 16 H 2.419674 3.617409 2.917247 1.107138 1.774691 17 C 2.678781 1.427971 3.079864 3.046400 3.480329 18 H 3.550472 1.986692 4.123222 3.854197 4.032338 19 H 3.044293 2.056395 2.938874 3.733198 4.362233 16 17 18 19 16 H 0.000000 17 C 4.043432 0.000000 18 H 4.920889 1.111388 0.000000 19 H 4.590271 1.111883 1.816515 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 3.045272 0.523078 0.286184 2 6 0 1.909130 1.319211 0.157259 3 6 0 0.655897 0.745830 -0.122535 4 6 0 0.551439 -0.646250 -0.276185 5 6 0 1.703712 -1.443066 -0.135691 6 6 0 2.940052 -0.865190 0.142959 7 1 0 4.010093 0.978457 0.500482 8 1 0 1.993713 2.398890 0.279186 9 1 0 1.627136 -2.523860 -0.242061 10 1 0 3.823307 -1.492570 0.250405 11 16 0 -2.191259 -0.393604 -0.029951 12 8 0 -1.735745 1.110961 -0.654213 13 8 0 -2.149144 -0.355620 1.431642 14 6 0 -0.733143 -1.319157 -0.611075 15 1 0 -0.824948 -1.424247 -1.712787 16 1 0 -0.770519 -2.345146 -0.196703 17 6 0 -0.515657 1.690241 -0.190619 18 1 0 -0.344496 2.502105 -0.930053 19 1 0 -0.715260 2.133139 0.809523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1236652 0.7443072 0.6220376 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 343.3818084904 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: "H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000596 0.001161 0.000359 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779630748049E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9977 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 -0.000339095 0.000249338 -0.000025372 2 6 0.000107805 0.000197476 -0.000177387 3 6 0.000311643 0.000821696 -0.000865076 4 6 -0.000291985 0.000310743 -0.000010547 5 6 0.000032140 -0.000434109 0.000229760 6 6 -0.000496709 -0.000254241 0.000052968 7 1 -0.000069543 -0.000025024 -0.000068782 8 1 0.000011563 0.000021964 0.000012126 9 1 -0.000018663 -0.000047877 0.000143202 10 1 -0.000089698 -0.000045906 -0.000034294 11 16 0.000051598 0.001886148 0.000171488 12 8 -0.000330594 -0.001246519 0.000014655 13 8 -0.000000708 -0.000440754 -0.000435140 14 6 0.000848015 -0.000083903 0.000504898 15 1 -0.000094427 -0.000288140 -0.000254673 16 1 0.000071841 -0.000079053 0.000072558 17 6 0.000211968 -0.000579451 0.000790501 18 1 0.000204547 -0.000062606 -0.000179930 19 1 -0.000119696 0.000100217 0.000059043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886148 RMS 0.000428523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001209011 RMS 0.000258612 Search for a local minimum. Step number 12 out of a maximum of 111 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 9 10 11 12 DE= -1.37D-05 DEPred=-4.06D-05 R= 3.37D-01 Trust test= 3.37D-01 RLast= 9.33D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00631 0.01479 0.01615 0.01747 Eigenvalues --- 0.02018 0.02106 0.02119 0.02121 0.02136 Eigenvalues --- 0.02536 0.04392 0.05732 0.06354 0.06818 Eigenvalues --- 0.07160 0.10179 0.10923 0.12084 0.12305 Eigenvalues --- 0.14964 0.15989 0.16001 0.16003 0.16019 Eigenvalues --- 0.19565 0.21488 0.22001 0.22759 0.23037 Eigenvalues --- 0.24200 0.24677 0.32167 0.32590 0.32808 Eigenvalues --- 0.33194 0.33632 0.34861 0.34919 0.34998 Eigenvalues --- 0.35022 0.35892 0.38060 0.40416 0.41654 Eigenvalues --- 0.43850 0.45160 0.45844 0.46438 0.57504 Eigenvalues --- 0.92200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.15942829D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79131 0.51720 -0.32372 -0.33502 0.35023 Iteration 1 RMS(Cart)= 0.00942542 RMS(Int)= 0.00014671 Iteration 2 RMS(Cart)= 0.00006165 RMS(Int)= 0.00013821 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63295 0.00046 0.00000 0.00071 0.00070 2.63364 R2 2.64486 0.00052 0.00083 -0.00004 0.00074 2.64560 R3 2.05639 0.00008 0.00004 0.00009 0.00013 2.05652 R4 2.65750 0.00025 0.00028 -0.00014 0.00017 2.65766 R5 2.05948 0.00001 0.00004 -0.00006 -0.00003 2.05945 R6 2.65398 0.00043 0.00025 0.00046 0.00082 2.65479 R7 2.84659 -0.00052 -0.00143 0.00014 -0.00113 2.84545 R8 2.66068 0.00066 0.00014 0.00067 0.00083 2.66152 R9 2.81252 0.00105 0.00262 0.00017 0.00268 2.81521 R10 2.63217 0.00066 0.00035 0.00068 0.00101 2.63317 R11 2.05737 0.00010 -0.00001 0.00018 0.00017 2.05754 R12 2.05736 0.00010 0.00001 0.00014 0.00016 2.05752 R13 3.19633 -0.00121 -0.00175 -0.00078 -0.00255 3.19378 R14 2.76409 0.00054 0.00014 0.00055 0.00069 2.76478 R15 3.44348 0.00024 0.00074 -0.00009 0.00050 3.44398 R16 2.69847 -0.00047 -0.00182 -0.00002 -0.00174 2.69674 R17 2.09857 -0.00031 -0.00012 -0.00066 -0.00078 2.09779 R18 2.09219 0.00008 0.00032 0.00003 0.00035 2.09254 R19 2.10022 -0.00018 -0.00006 -0.00034 -0.00040 2.09982 R20 2.10115 -0.00007 -0.00071 0.00090 0.00019 2.10134 A1 2.08979 0.00003 0.00001 0.00005 0.00006 2.08985 A2 2.09681 0.00002 -0.00007 0.00027 0.00021 2.09702 A3 2.09658 -0.00005 0.00005 -0.00032 -0.00027 2.09631 A4 2.10845 0.00004 -0.00051 0.00036 -0.00006 2.10839 A5 2.08569 0.00000 0.00014 0.00008 0.00018 2.08587 A6 2.08904 -0.00004 0.00037 -0.00044 -0.00011 2.08893 A7 2.08540 0.00008 0.00073 -0.00027 0.00037 2.08577 A8 2.03361 0.00030 0.00100 0.00097 0.00165 2.03526 A9 2.16356 -0.00038 -0.00179 -0.00067 -0.00185 2.16170 A10 2.08193 -0.00002 -0.00029 0.00004 -0.00027 2.08167 A11 2.13763 -0.00023 -0.00083 0.00123 0.00066 2.13829 A12 2.06342 0.00025 0.00111 -0.00129 -0.00041 2.06301 A13 2.10782 -0.00007 -0.00015 0.00011 0.00001 2.10783 A14 2.08806 0.00004 -0.00003 0.00006 0.00000 2.08806 A15 2.08729 0.00003 0.00018 -0.00016 -0.00001 2.08729 A16 2.09292 -0.00006 0.00019 -0.00026 -0.00009 2.09283 A17 2.09498 -0.00001 -0.00008 -0.00009 -0.00017 2.09481 A18 2.09529 0.00007 -0.00011 0.00036 0.00025 2.09554 A19 1.91553 0.00026 0.00083 -0.00014 0.00062 1.91614 A20 1.68969 -0.00018 -0.00345 0.00142 -0.00174 1.68795 A21 1.88475 -0.00016 -0.00039 -0.00036 -0.00078 1.88397 A22 2.06137 0.00041 -0.00188 -0.00120 -0.00259 2.05878 A23 1.97061 -0.00003 -0.00011 0.00271 0.00268 1.97329 A24 1.91491 -0.00010 -0.00038 -0.00094 -0.00136 1.91355 A25 1.94326 0.00013 0.00062 -0.00144 -0.00083 1.94243 A26 1.87371 0.00009 0.00063 0.00051 0.00117 1.87488 A27 1.90110 0.00001 -0.00002 -0.00035 -0.00046 1.90064 A28 1.85544 -0.00011 -0.00077 -0.00062 -0.00138 1.85407 A29 2.00960 0.00041 -0.00133 -0.00080 -0.00141 2.00819 A30 1.94796 0.00002 0.00179 0.00005 0.00160 1.94956 A31 1.92698 -0.00006 -0.00121 0.00078 -0.00050 1.92648 A32 1.78434 -0.00014 0.00060 -0.00090 -0.00048 1.78386 A33 1.87573 -0.00015 0.00088 0.00198 0.00261 1.87834 A34 1.91254 -0.00010 -0.00066 -0.00123 -0.00184 1.91070 D1 -0.00588 0.00000 -0.00041 0.00095 0.00055 -0.00533 D2 3.13119 0.00004 0.00193 -0.00037 0.00157 3.13276 D3 3.13906 0.00001 -0.00067 0.00116 0.00049 3.13955 D4 -0.00705 0.00005 0.00168 -0.00017 0.00151 -0.00554 D5 0.00704 -0.00001 -0.00022 -0.00140 -0.00162 0.00542 D6 -3.13329 -0.00001 0.00019 -0.00097 -0.00078 -3.13407 D7 -3.13790 -0.00002 0.00004 -0.00160 -0.00156 -3.13946 D8 0.00495 -0.00002 0.00045 -0.00117 -0.00072 0.00423 D9 -0.00234 0.00001 0.00069 0.00118 0.00187 -0.00047 D10 3.10294 0.00012 0.00500 0.00211 0.00712 3.11005 D11 -3.13940 -0.00002 -0.00166 0.00251 0.00085 -3.13855 D12 -0.03413 0.00008 0.00265 0.00344 0.00609 -0.02803 D13 0.00926 -0.00002 -0.00033 -0.00284 -0.00318 0.00608 D14 -3.11050 0.00005 -0.00070 -0.00160 -0.00230 -3.11279 D15 -3.09315 -0.00015 -0.00495 -0.00388 -0.00891 -3.10206 D16 0.07028 -0.00008 -0.00532 -0.00264 -0.00803 0.06226 D17 2.99842 0.00007 -0.00495 -0.01025 -0.01522 2.98319 D18 0.97457 -0.00004 -0.00615 -0.00858 -0.01480 0.95976 D19 -1.15717 0.00013 -0.00570 -0.00760 -0.01320 -1.17037 D20 -0.18130 0.00020 -0.00043 -0.00927 -0.00967 -0.19097 D21 -2.20515 0.00009 -0.00164 -0.00760 -0.00925 -2.21439 D22 1.94630 0.00026 -0.00119 -0.00661 -0.00764 1.93866 D23 -0.00816 0.00002 -0.00030 0.00243 0.00214 -0.00602 D24 3.12911 0.00008 0.00024 0.00270 0.00295 3.13207 D25 3.11253 -0.00006 0.00006 0.00127 0.00131 3.11384 D26 -0.03339 0.00000 0.00060 0.00155 0.00212 -0.03126 D27 -0.48392 0.00006 0.00391 0.01214 0.01594 -0.46798 D28 1.60522 0.00009 0.00436 0.01392 0.01824 1.62346 D29 -2.62885 -0.00003 0.00356 0.01169 0.01519 -2.61366 D30 2.67929 0.00014 0.00355 0.01335 0.01682 2.69610 D31 -1.51475 0.00016 0.00400 0.01513 0.01911 -1.49564 D32 0.53436 0.00005 0.00319 0.01291 0.01606 0.55042 D33 -0.00002 0.00000 0.00058 -0.00030 0.00027 0.00025 D34 3.14031 0.00000 0.00017 -0.00073 -0.00057 3.13974 D35 -3.13730 -0.00006 0.00004 -0.00057 -0.00054 -3.13784 D36 0.00304 -0.00007 -0.00037 -0.00101 -0.00138 0.00166 D37 0.89581 -0.00029 -0.00960 -0.00048 -0.01007 0.88574 D38 -1.05761 -0.00011 -0.00783 -0.00067 -0.00862 -1.06623 D39 0.85855 -0.00006 0.00161 -0.00971 -0.00809 0.85046 D40 -1.25417 0.00002 0.00175 -0.01057 -0.00885 -1.26302 D41 3.02678 0.00009 0.00233 -0.00993 -0.00762 3.01916 D42 -1.12008 -0.00024 0.00219 -0.01004 -0.00785 -1.12793 D43 3.05038 -0.00015 0.00233 -0.01090 -0.00861 3.04178 D44 1.04815 -0.00008 0.00291 -0.01026 -0.00738 1.04077 D45 0.78457 0.00019 0.00799 0.00996 0.01822 0.80280 D46 2.89994 0.00034 0.00994 0.00898 0.01910 2.91905 D47 -1.37044 0.00010 0.00981 0.00797 0.01784 -1.35259 Item Value Threshold Converged? Maximum Force 0.001209 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.035714 0.001800 NO RMS Displacement 0.009423 0.001200 NO Predicted change in Energy=-1.308758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072681 0.240653 -0.388813 2 6 0 -2.003086 1.129934 -0.475080 3 6 0 -0.727095 0.769304 -0.006375 4 6 0 -0.530586 -0.503097 0.555762 5 6 0 -1.616076 -1.397236 0.632303 6 6 0 -2.876358 -1.030138 0.164827 7 1 0 -4.056066 0.531471 -0.753091 8 1 0 -2.158180 2.115191 -0.914291 9 1 0 -1.468383 -2.388128 1.058691 10 1 0 -3.707094 -1.731098 0.228078 11 16 0 2.199064 -0.095222 0.331191 12 8 0 1.594493 1.476171 0.478071 13 8 0 2.238409 -0.480908 -1.079568 14 6 0 0.782812 -0.941578 1.105358 15 1 0 0.822042 -0.727278 2.193871 16 1 0 0.917640 -2.035628 1.000254 17 6 0 0.369054 1.786213 -0.184235 18 1 0 0.098890 2.764827 0.267477 19 1 0 0.595932 1.926204 -1.263787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393663 0.000000 3 C 2.434647 1.406375 0.000000 4 C 2.812052 2.428514 1.404856 0.000000 5 C 2.418069 2.786155 2.427363 1.408414 0.000000 6 C 1.399989 2.416194 2.808315 2.435826 1.393415 7 H 1.088264 2.156426 3.419970 3.900312 3.404817 8 H 2.150891 1.089813 2.164192 3.415487 3.875948 9 H 3.402871 3.874935 3.413686 2.164658 1.088801 10 H 2.161212 3.403465 3.897098 3.421340 2.155741 11 S 5.331277 4.450746 3.069815 2.769076 4.042425 12 O 4.905151 3.737774 2.474696 2.905081 4.311381 13 O 5.404210 4.577172 3.392490 3.215919 4.315926 14 C 4.300587 3.814469 2.538284 1.489743 2.487180 15 H 4.772423 4.307422 3.079070 2.136179 2.971827 16 H 4.799336 4.552805 3.403836 2.154897 2.638683 17 C 3.778379 2.478375 1.505749 2.568636 3.839508 18 H 4.106219 2.764520 2.177007 3.340460 4.516301 19 H 4.131028 2.830371 2.160996 3.237485 4.419659 6 7 8 9 10 6 C 0.000000 7 H 2.161690 0.000000 8 H 3.401966 2.477121 0.000000 9 H 2.150703 4.301478 4.964712 0.000000 10 H 1.088792 2.490721 4.300940 2.476577 0.000000 11 S 5.163492 6.379268 5.042095 4.385982 6.129390 12 O 5.134999 5.859781 4.053341 4.964991 6.201282 13 O 5.292544 6.383723 5.108526 4.685078 6.214654 14 C 3.779149 5.388733 4.698111 2.676297 4.642437 15 H 4.229291 5.836520 5.159653 3.048460 5.038360 16 H 4.012900 5.865318 5.509577 2.412629 4.698634 17 C 4.311192 4.634615 2.651059 4.727173 5.399672 18 H 4.823318 4.826292 2.629252 5.443833 5.890705 19 H 4.778880 4.883357 2.782624 5.316838 5.841023 11 12 13 14 15 11 S 0.000000 12 O 1.690076 0.000000 13 O 1.463060 2.582833 0.000000 14 C 1.822477 2.626371 2.665499 0.000000 15 H 2.401096 2.897557 3.575221 1.110102 0.000000 16 H 2.419683 3.614351 2.913288 1.107325 1.773595 17 C 2.674771 1.427052 3.071799 3.045503 3.489731 18 H 3.548897 1.985400 4.114227 3.860988 4.053238 19 H 3.033175 2.057601 2.919906 3.724506 4.364343 16 17 18 19 16 H 0.000000 17 C 4.038617 0.000000 18 H 4.924599 1.111178 0.000000 19 H 4.574438 1.111982 1.815244 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 3.048010 0.525858 0.283288 2 6 0 1.909623 1.320129 0.158767 3 6 0 0.656407 0.744400 -0.116691 4 6 0 0.553136 -0.648422 -0.268352 5 6 0 1.708034 -1.443265 -0.133935 6 6 0 2.945020 -0.862888 0.139254 7 1 0 4.012832 0.982739 0.494701 8 1 0 1.992616 2.400016 0.279803 9 1 0 1.633243 -2.524160 -0.241456 10 1 0 3.830160 -1.488445 0.242572 11 16 0 -2.194057 -0.392146 -0.033760 12 8 0 -1.729214 1.103969 -0.667728 13 8 0 -2.161724 -0.342234 1.428091 14 6 0 -0.732959 -1.325059 -0.596155 15 1 0 -0.820154 -1.447919 -1.695986 16 1 0 -0.771567 -2.345014 -0.166770 17 6 0 -0.516732 1.685488 -0.190024 18 1 0 -0.343073 2.502251 -0.923139 19 1 0 -0.724882 2.123545 0.810618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1295013 0.7426556 0.6209638 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 343.3438178050 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: "H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001916 0.000523 -0.000008 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779873481673E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9977 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 0.000009373 0.000022897 0.000064864 2 6 0.000038069 -0.000117944 -0.000048045 3 6 -0.000052174 0.000267208 -0.000243805 4 6 -0.000069990 0.000120914 0.000062072 5 6 0.000027267 -0.000026286 0.000044437 6 6 -0.000025266 0.000014312 -0.000025849 7 1 0.000001951 -0.000013687 -0.000028974 8 1 0.000001354 -0.000008116 0.000009300 9 1 -0.000022135 0.000028611 0.000062950 10 1 -0.000004393 0.000007489 0.000004244 11 16 -0.000030607 0.001067921 0.000255558 12 8 0.000155913 -0.000724191 0.000042592 13 8 0.000009963 -0.000310889 -0.000272504 14 6 0.000063991 -0.000192202 0.000133422 15 1 -0.000002844 -0.000141281 -0.000131250 16 1 -0.000006189 -0.000001679 -0.000033117 17 6 -0.000144169 -0.000101936 0.000149783 18 1 0.000051747 0.000023446 -0.000066600 19 1 -0.000001862 0.000085412 0.000020924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067921 RMS 0.000200235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585367 RMS 0.000092400 Search for a local minimum. Step number 13 out of a maximum of 111 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 10 11 12 13 DE= -2.43D-05 DEPred=-1.31D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 6.73D-02 DXNew= 1.2403D+00 2.0177D-01 Trust test= 1.85D+00 RLast= 6.73D-02 DXMaxT set to 7.37D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00397 0.01282 0.01615 0.01771 Eigenvalues --- 0.01996 0.02094 0.02119 0.02121 0.02134 Eigenvalues --- 0.02514 0.04361 0.05776 0.06263 0.06688 Eigenvalues --- 0.07078 0.10163 0.10974 0.12030 0.12274 Eigenvalues --- 0.14599 0.15998 0.16002 0.16003 0.16025 Eigenvalues --- 0.19512 0.21446 0.22002 0.22535 0.22781 Eigenvalues --- 0.23971 0.24655 0.32094 0.32252 0.32631 Eigenvalues --- 0.33027 0.33204 0.34186 0.34865 0.34935 Eigenvalues --- 0.34999 0.35046 0.37358 0.40587 0.41640 Eigenvalues --- 0.43795 0.45496 0.45842 0.46421 0.59664 Eigenvalues --- 0.91437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.67053888D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72122 -0.51304 -0.12596 -0.16235 0.08013 Iteration 1 RMS(Cart)= 0.01430360 RMS(Int)= 0.00011526 Iteration 2 RMS(Cart)= 0.00013990 RMS(Int)= 0.00002401 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63364 -0.00001 0.00039 -0.00035 0.00005 2.63369 R2 2.64560 -0.00002 0.00037 -0.00047 -0.00010 2.64550 R3 2.05652 0.00000 0.00006 -0.00004 0.00002 2.05654 R4 2.65766 -0.00006 0.00000 -0.00045 -0.00044 2.65723 R5 2.05945 -0.00001 -0.00004 -0.00002 -0.00006 2.05938 R6 2.65479 0.00010 0.00069 -0.00020 0.00049 2.65528 R7 2.84545 -0.00012 -0.00084 -0.00042 -0.00121 2.84424 R8 2.66152 0.00001 0.00026 -0.00028 -0.00003 2.66149 R9 2.81521 0.00016 0.00192 -0.00010 0.00178 2.81699 R10 2.63317 0.00002 0.00057 -0.00031 0.00025 2.63342 R11 2.05754 0.00000 0.00004 -0.00007 -0.00002 2.05751 R12 2.05752 0.00000 0.00008 -0.00008 0.00000 2.05752 R13 3.19378 -0.00059 -0.00112 -0.00102 -0.00212 3.19166 R14 2.76478 0.00034 0.00050 0.00039 0.00089 2.76567 R15 3.44398 0.00013 -0.00017 -0.00002 -0.00024 3.44374 R16 2.69674 0.00009 -0.00147 0.00035 -0.00108 2.69566 R17 2.09779 -0.00016 -0.00050 -0.00016 -0.00065 2.09713 R18 2.09254 0.00000 0.00051 0.00015 0.00066 2.09320 R19 2.09982 -0.00002 -0.00047 0.00023 -0.00024 2.09958 R20 2.10134 -0.00001 -0.00013 0.00014 0.00000 2.10134 A1 2.08985 0.00002 0.00002 -0.00009 -0.00007 2.08978 A2 2.09702 0.00000 0.00010 -0.00004 0.00005 2.09707 A3 2.09631 -0.00001 -0.00012 0.00014 0.00001 2.09633 A4 2.10839 0.00002 -0.00008 0.00019 0.00011 2.10850 A5 2.08587 -0.00001 0.00009 -0.00014 -0.00006 2.08581 A6 2.08893 -0.00001 0.00000 -0.00005 -0.00005 2.08888 A7 2.08577 -0.00002 0.00026 -0.00003 0.00021 2.08598 A8 2.03526 0.00015 0.00145 0.00007 0.00150 2.03676 A9 2.16170 -0.00013 -0.00156 -0.00006 -0.00158 2.16012 A10 2.08167 0.00000 -0.00022 -0.00020 -0.00040 2.08126 A11 2.13829 0.00004 0.00077 0.00162 0.00235 2.14064 A12 2.06301 -0.00004 -0.00057 -0.00139 -0.00194 2.06107 A13 2.10783 -0.00002 0.00003 0.00019 0.00021 2.10805 A14 2.08806 0.00001 -0.00002 0.00003 0.00001 2.08807 A15 2.08729 0.00000 -0.00001 -0.00021 -0.00022 2.08707 A16 2.09283 0.00000 0.00000 -0.00004 -0.00005 2.09279 A17 2.09481 -0.00001 -0.00007 0.00008 0.00001 2.09482 A18 2.09554 0.00001 0.00007 -0.00004 0.00004 2.09557 A19 1.91614 0.00015 -0.00164 0.00094 -0.00070 1.91544 A20 1.68795 -0.00002 0.00050 0.00143 0.00189 1.68984 A21 1.88397 -0.00016 -0.00030 -0.00118 -0.00148 1.88249 A22 2.05878 0.00017 -0.00182 0.00030 -0.00147 2.05731 A23 1.97329 -0.00005 0.00336 0.00157 0.00483 1.97813 A24 1.91355 -0.00002 -0.00143 0.00051 -0.00092 1.91262 A25 1.94243 0.00005 -0.00116 -0.00107 -0.00220 1.94023 A26 1.87488 0.00002 0.00111 -0.00027 0.00087 1.87574 A27 1.90064 0.00004 -0.00090 -0.00073 -0.00160 1.89904 A28 1.85407 -0.00003 -0.00117 -0.00008 -0.00126 1.85281 A29 2.00819 0.00003 -0.00020 -0.00132 -0.00141 2.00678 A30 1.94956 0.00003 0.00095 0.00027 0.00118 1.95074 A31 1.92648 0.00005 -0.00053 0.00078 0.00024 1.92672 A32 1.78386 0.00002 -0.00027 0.00031 0.00003 1.78389 A33 1.87834 -0.00007 0.00135 0.00037 0.00167 1.88001 A34 1.91070 -0.00007 -0.00134 -0.00046 -0.00179 1.90890 D1 -0.00533 0.00000 0.00011 -0.00018 -0.00006 -0.00539 D2 3.13276 0.00001 0.00170 0.00031 0.00202 3.13478 D3 3.13955 0.00001 -0.00027 -0.00010 -0.00037 3.13918 D4 -0.00554 0.00002 0.00132 0.00039 0.00171 -0.00383 D5 0.00542 -0.00001 -0.00125 -0.00065 -0.00190 0.00352 D6 -3.13407 -0.00001 -0.00043 -0.00105 -0.00148 -3.13555 D7 -3.13946 -0.00001 -0.00086 -0.00073 -0.00159 -3.14105 D8 0.00423 -0.00002 -0.00005 -0.00113 -0.00117 0.00306 D9 -0.00047 0.00002 0.00156 0.00166 0.00321 0.00275 D10 3.11005 0.00003 0.00674 0.00101 0.00776 3.11781 D11 -3.13855 0.00000 -0.00003 0.00117 0.00113 -3.13743 D12 -0.02803 0.00002 0.00514 0.00052 0.00567 -0.02236 D13 0.00608 -0.00003 -0.00208 -0.00228 -0.00435 0.00173 D14 -3.11279 0.00000 -0.00110 -0.00379 -0.00489 -3.11768 D15 -3.10206 -0.00005 -0.00772 -0.00158 -0.00930 -3.11135 D16 0.06226 -0.00003 -0.00674 -0.00310 -0.00983 0.05242 D17 2.98319 0.00008 -0.01386 -0.00442 -0.01827 2.96492 D18 0.95976 0.00001 -0.01406 -0.00414 -0.01820 0.94156 D19 -1.17037 0.00005 -0.01264 -0.00428 -0.01690 -1.18726 D20 -0.19097 0.00010 -0.00839 -0.00510 -0.01348 -0.20444 D21 -2.21439 0.00003 -0.00859 -0.00482 -0.01341 -2.22780 D22 1.93866 0.00007 -0.00717 -0.00496 -0.01210 1.92656 D23 -0.00602 0.00002 0.00096 0.00147 0.00244 -0.00358 D24 3.13207 0.00005 0.00182 0.00169 0.00351 3.13558 D25 3.11384 0.00000 0.00005 0.00296 0.00300 3.11684 D26 -0.03126 0.00003 0.00091 0.00318 0.00408 -0.02719 D27 -0.46798 0.00007 0.01580 0.01008 0.02588 -0.44210 D28 1.62346 0.00004 0.01841 0.01113 0.02952 1.65298 D29 -2.61366 0.00001 0.01537 0.01070 0.02608 -2.58758 D30 2.69610 0.00009 0.01676 0.00857 0.02533 2.72144 D31 -1.49564 0.00006 0.01937 0.00962 0.02897 -1.46667 D32 0.55042 0.00003 0.01633 0.00919 0.02553 0.57595 D33 0.00025 0.00000 0.00071 0.00000 0.00071 0.00096 D34 3.13974 0.00000 -0.00011 0.00040 0.00029 3.14003 D35 -3.13784 -0.00003 -0.00014 -0.00022 -0.00037 -3.13820 D36 0.00166 -0.00002 -0.00096 0.00018 -0.00079 0.00087 D37 0.88574 -0.00017 -0.00286 0.00018 -0.00268 0.88306 D38 -1.06623 -0.00002 -0.00230 0.00060 -0.00169 -1.06792 D39 0.85046 -0.00006 -0.01069 -0.00858 -0.01929 0.83117 D40 -1.26302 -0.00001 -0.01173 -0.01001 -0.02176 -1.28478 D41 3.01916 0.00000 -0.01050 -0.00941 -0.01993 2.99923 D42 -1.12793 -0.00017 -0.00904 -0.00986 -0.01890 -1.14682 D43 3.04178 -0.00012 -0.01008 -0.01129 -0.02136 3.02041 D44 1.04077 -0.00011 -0.00884 -0.01069 -0.01954 1.02124 D45 0.80280 0.00004 0.01223 0.00568 0.01796 0.82076 D46 2.91905 0.00011 0.01312 0.00552 0.01868 2.93772 D47 -1.35259 0.00001 0.01202 0.00529 0.01733 -1.33526 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.061272 0.001800 NO RMS Displacement 0.014300 0.001200 NO Predicted change in Energy=-9.777639D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.075538 0.241949 -0.385978 2 6 0 -2.004322 1.128561 -0.479686 3 6 0 -0.728007 0.767937 -0.012555 4 6 0 -0.531293 -0.503498 0.552342 5 6 0 -1.618828 -1.394325 0.637661 6 6 0 -2.880286 -1.026300 0.173705 7 1 0 -4.059379 0.532980 -0.748875 8 1 0 -2.159041 2.112516 -0.921852 9 1 0 -1.472248 -2.383188 1.069082 10 1 0 -3.712567 -1.724743 0.244083 11 16 0 2.203122 -0.083331 0.347622 12 8 0 1.584739 1.481621 0.492844 13 8 0 2.264698 -0.461584 -1.064843 14 6 0 0.783827 -0.947194 1.096157 15 1 0 0.817335 -0.758049 2.189162 16 1 0 0.922000 -2.038701 0.967830 17 6 0 0.368396 1.783992 -0.188283 18 1 0 0.092613 2.767550 0.248736 19 1 0 0.607512 1.913462 -1.266508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393688 0.000000 3 C 2.434545 1.406144 0.000000 4 C 2.812351 2.428684 1.405116 0.000000 5 C 2.418106 2.786040 2.427286 1.408398 0.000000 6 C 1.399937 2.416124 2.808252 2.436073 1.393547 7 H 1.088272 2.156488 3.419855 3.900620 3.404890 8 H 2.150849 1.089779 2.163925 3.415602 3.875803 9 H 3.402805 3.874811 3.413710 2.164636 1.088788 10 H 2.161171 3.403422 3.897039 3.421544 2.155881 11 S 5.339310 4.455973 3.073418 2.774072 4.050941 12 O 4.901765 3.735214 2.472563 2.902039 4.307537 13 O 5.428990 4.592983 3.402251 3.230265 4.341693 14 C 4.301800 3.816518 2.540976 1.490686 2.486542 15 H 4.773448 4.317846 3.092616 2.136066 2.957514 16 H 4.797340 4.548649 3.400131 2.154423 2.641976 17 C 3.778580 2.478769 1.505108 2.567211 3.838351 18 H 4.101062 2.759352 2.177187 3.343828 4.516802 19 H 4.139341 2.838456 2.160610 3.232149 4.418586 6 7 8 9 10 6 C 0.000000 7 H 2.161659 0.000000 8 H 3.401853 2.477124 0.000000 9 H 2.150678 4.301424 4.964560 0.000000 10 H 1.088792 2.490694 4.300861 2.476530 0.000000 11 S 5.173052 6.387571 5.045965 4.395246 6.140059 12 O 5.131078 5.856437 4.051577 4.961247 6.197104 13 O 5.322007 6.409598 5.120146 4.712851 6.247924 14 C 3.779272 5.389963 4.700496 2.674450 4.642001 15 H 4.219766 5.837907 5.174685 3.022887 5.023728 16 H 4.014096 5.862999 5.504208 2.421022 4.701233 17 C 4.310767 4.635136 2.652167 4.725920 5.399298 18 H 4.820483 4.819499 2.620933 5.445352 5.887284 19 H 4.783424 4.894236 2.795035 5.314281 5.846495 11 12 13 14 15 11 S 0.000000 12 O 1.688953 0.000000 13 O 1.463531 2.581623 0.000000 14 C 1.822351 2.627659 2.664342 0.000000 15 H 2.401441 2.912478 3.573695 1.109756 0.000000 16 H 2.418554 3.613516 2.902050 1.107676 1.772759 17 C 2.672135 1.426482 3.067071 3.046596 3.509382 18 H 3.548457 1.984853 4.107401 3.872367 4.089049 19 H 3.023006 2.058343 2.903063 3.714381 4.372945 16 17 18 19 16 H 0.000000 17 C 4.031880 0.000000 18 H 4.930013 1.111049 0.000000 19 H 4.550907 1.111983 1.813988 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 3.052420 0.527762 0.279114 2 6 0 1.912074 1.320234 0.160934 3 6 0 0.658648 0.742887 -0.108944 4 6 0 0.555882 -0.650543 -0.257739 5 6 0 1.713080 -1.443296 -0.131174 6 6 0 2.950984 -0.860961 0.134260 7 1 0 4.017576 0.986057 0.485936 8 1 0 1.994220 2.400290 0.280714 9 1 0 1.639769 -2.524180 -0.239683 10 1 0 3.837869 -1.485056 0.231254 11 16 0 -2.197553 -0.390087 -0.042709 12 8 0 -1.720391 1.099202 -0.680594 13 8 0 -2.185967 -0.328294 1.419471 14 6 0 -0.731242 -1.332832 -0.573868 15 1 0 -0.812130 -1.485051 -1.670154 16 1 0 -0.771350 -2.341898 -0.118760 17 6 0 -0.515563 1.681294 -0.186217 18 1 0 -0.337959 2.504764 -0.910636 19 1 0 -0.733989 2.111932 0.815456 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1378221 0.7402432 0.6189439 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 343.2683585008 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: "H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002016 0.000955 0.000186 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779993993028E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9977 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 0.000001368 -0.000059691 -0.000000078 2 6 -0.000052253 -0.000013500 0.000042362 3 6 -0.000040717 -0.000209924 0.000294862 4 6 0.000323052 0.000100306 0.000020171 5 6 -0.000043083 -0.000002652 0.000036263 6 6 0.000060517 0.000004644 -0.000056556 7 1 0.000006910 -0.000006605 -0.000021090 8 1 0.000004841 0.000007577 -0.000033070 9 1 -0.000013483 0.000000967 0.000017635 10 1 0.000004584 0.000007611 0.000017324 11 16 -0.000057618 0.000593421 0.000065905 12 8 0.000377344 -0.000394660 0.000226343 13 8 0.000002277 -0.000220204 -0.000056243 14 6 -0.000416168 -0.000233740 -0.000023456 15 1 0.000061445 -0.000007676 -0.000016749 16 1 -0.000040745 0.000031641 -0.000090340 17 6 -0.000214334 0.000272082 -0.000400945 18 1 -0.000015308 0.000065347 0.000045180 19 1 0.000051370 0.000065057 -0.000067521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593421 RMS 0.000166031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381827 RMS 0.000082132 Search for a local minimum. Step number 14 out of a maximum of 111 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 10 11 12 13 14 DE= -1.21D-05 DEPred=-9.78D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 9.85D-02 DXNew= 1.2403D+00 2.9552D-01 Trust test= 1.23D+00 RLast= 9.85D-02 DXMaxT set to 7.37D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00329 0.01348 0.01613 0.01771 Eigenvalues --- 0.01988 0.02088 0.02118 0.02121 0.02137 Eigenvalues --- 0.02580 0.04398 0.05769 0.06173 0.06764 Eigenvalues --- 0.07131 0.10237 0.11004 0.12006 0.12276 Eigenvalues --- 0.14423 0.15998 0.16001 0.16004 0.16027 Eigenvalues --- 0.19534 0.21761 0.22002 0.22578 0.22847 Eigenvalues --- 0.24269 0.24646 0.32065 0.32333 0.32726 Eigenvalues --- 0.32965 0.33205 0.34337 0.34874 0.34934 Eigenvalues --- 0.34999 0.35044 0.37841 0.41566 0.41637 Eigenvalues --- 0.44538 0.45842 0.46385 0.46825 0.63377 Eigenvalues --- 0.91240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.30887950D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54830 -0.72267 0.17426 0.03983 -0.03971 Iteration 1 RMS(Cart)= 0.01114810 RMS(Int)= 0.00008074 Iteration 2 RMS(Cart)= 0.00009021 RMS(Int)= 0.00003628 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63369 0.00000 -0.00012 0.00037 0.00025 2.63394 R2 2.64550 -0.00006 -0.00019 0.00024 0.00007 2.64557 R3 2.05654 0.00000 -0.00002 0.00007 0.00005 2.05659 R4 2.65723 0.00005 -0.00028 0.00040 0.00012 2.65734 R5 2.05938 0.00002 -0.00003 0.00013 0.00009 2.05948 R6 2.65528 -0.00004 0.00009 0.00006 0.00012 2.65540 R7 2.84424 0.00023 -0.00045 0.00047 0.00001 2.84425 R8 2.66149 0.00002 -0.00019 0.00061 0.00041 2.66189 R9 2.81699 -0.00034 0.00054 -0.00026 0.00028 2.81727 R10 2.63342 -0.00007 -0.00007 0.00029 0.00023 2.63365 R11 2.05751 0.00000 -0.00005 0.00012 0.00007 2.05758 R12 2.05752 -0.00001 -0.00003 0.00008 0.00004 2.05756 R13 3.19166 -0.00022 -0.00043 -0.00039 -0.00080 3.19086 R14 2.76567 0.00011 0.00040 0.00018 0.00058 2.76625 R15 3.44374 0.00012 -0.00033 0.00034 0.00001 3.44375 R16 2.69566 0.00038 -0.00036 0.00047 0.00011 2.69577 R17 2.09713 -0.00002 -0.00018 0.00004 -0.00014 2.09699 R18 2.09320 -0.00003 0.00035 0.00013 0.00048 2.09368 R19 2.09958 0.00008 -0.00008 0.00006 -0.00002 2.09955 R20 2.10134 0.00008 -0.00004 0.00014 0.00010 2.10144 A1 2.08978 0.00000 -0.00006 -0.00009 -0.00015 2.08964 A2 2.09707 0.00000 -0.00001 0.00003 0.00002 2.09709 A3 2.09633 0.00000 0.00007 0.00006 0.00012 2.09645 A4 2.10850 0.00002 0.00006 0.00016 0.00019 2.10869 A5 2.08581 -0.00001 -0.00006 -0.00005 -0.00010 2.08571 A6 2.08888 -0.00001 0.00000 -0.00010 -0.00009 2.08879 A7 2.08598 -0.00005 0.00008 -0.00001 0.00008 2.08606 A8 2.03676 -0.00002 0.00053 -0.00016 0.00047 2.03723 A9 2.16012 0.00007 -0.00058 0.00015 -0.00055 2.15958 A10 2.08126 0.00002 -0.00020 -0.00014 -0.00032 2.08094 A11 2.14064 0.00012 0.00132 0.00097 0.00217 2.14281 A12 2.06107 -0.00014 -0.00111 -0.00083 -0.00184 2.05924 A13 2.10805 0.00001 0.00013 0.00017 0.00027 2.10832 A14 2.08807 0.00000 0.00000 0.00002 0.00002 2.08809 A15 2.08707 -0.00002 -0.00012 -0.00018 -0.00030 2.08677 A16 2.09279 0.00000 0.00000 -0.00007 -0.00007 2.09272 A17 2.09482 0.00000 0.00004 0.00005 0.00009 2.09491 A18 2.09557 -0.00001 -0.00004 0.00002 -0.00002 2.09555 A19 1.91544 0.00011 -0.00091 0.00053 -0.00035 1.91509 A20 1.68984 0.00010 0.00140 0.00126 0.00254 1.69238 A21 1.88249 -0.00017 -0.00062 -0.00098 -0.00161 1.88088 A22 2.05731 0.00000 -0.00102 -0.00047 -0.00158 2.05573 A23 1.97813 -0.00006 0.00256 0.00091 0.00334 1.98147 A24 1.91262 0.00004 -0.00042 0.00046 0.00007 1.91269 A25 1.94023 0.00000 -0.00118 -0.00079 -0.00193 1.93830 A26 1.87574 -0.00004 0.00023 -0.00039 -0.00014 1.87560 A27 1.89904 0.00004 -0.00088 -0.00050 -0.00132 1.89771 A28 1.85281 0.00002 -0.00046 0.00029 -0.00019 1.85262 A29 2.00678 -0.00022 -0.00080 -0.00138 -0.00231 2.00447 A30 1.95074 0.00005 0.00050 0.00022 0.00076 1.95150 A31 1.92672 0.00011 0.00012 0.00073 0.00088 1.92759 A32 1.78389 0.00007 0.00006 -0.00036 -0.00025 1.78364 A33 1.88001 0.00003 0.00072 0.00071 0.00147 1.88149 A34 1.90890 -0.00003 -0.00063 0.00006 -0.00059 1.90832 D1 -0.00539 0.00002 -0.00012 0.00119 0.00106 -0.00433 D2 3.13478 -0.00002 0.00089 -0.00023 0.00065 3.13543 D3 3.13918 0.00003 -0.00033 0.00113 0.00081 3.13999 D4 -0.00383 -0.00002 0.00069 -0.00029 0.00039 -0.00344 D5 0.00352 -0.00001 -0.00070 -0.00047 -0.00117 0.00236 D6 -3.13555 -0.00002 -0.00062 -0.00058 -0.00120 -3.13675 D7 -3.14105 -0.00001 -0.00050 -0.00041 -0.00091 3.14123 D8 0.00306 -0.00002 -0.00042 -0.00052 -0.00094 0.00212 D9 0.00275 -0.00001 0.00132 -0.00065 0.00066 0.00341 D10 3.11781 -0.00006 0.00265 -0.00159 0.00105 3.11886 D11 -3.13743 0.00003 0.00030 0.00077 0.00108 -3.13635 D12 -0.02236 -0.00002 0.00163 -0.00016 0.00146 -0.02090 D13 0.00173 -0.00001 -0.00167 -0.00059 -0.00226 -0.00053 D14 -3.11768 -0.00001 -0.00195 -0.00070 -0.00264 -3.12032 D15 -3.11135 0.00004 -0.00312 0.00042 -0.00269 -3.11404 D16 0.05242 0.00004 -0.00339 0.00031 -0.00307 0.04935 D17 2.96492 0.00005 -0.01013 -0.00560 -0.01572 2.94920 D18 0.94156 0.00007 -0.01004 -0.00437 -0.01439 0.92717 D19 -1.18726 0.00001 -0.00966 -0.00510 -0.01478 -1.20204 D20 -0.20444 0.00000 -0.00873 -0.00658 -0.01531 -0.21975 D21 -2.22780 0.00002 -0.00863 -0.00535 -0.01397 -2.24178 D22 1.92656 -0.00004 -0.00826 -0.00609 -0.01436 1.91219 D23 -0.00358 0.00003 0.00087 0.00131 0.00217 -0.00141 D24 3.13558 0.00001 0.00133 0.00061 0.00194 3.13752 D25 3.11684 0.00003 0.00116 0.00143 0.00259 3.11943 D26 -0.02719 0.00002 0.00162 0.00073 0.00236 -0.02483 D27 -0.44210 0.00005 0.01286 0.00624 0.01913 -0.42297 D28 1.65298 -0.00002 0.01454 0.00667 0.02121 1.67419 D29 -2.58758 0.00004 0.01301 0.00684 0.01988 -2.56771 D30 2.72144 0.00004 0.01258 0.00613 0.01873 2.74017 D31 -1.46667 -0.00002 0.01426 0.00656 0.02081 -1.44586 D32 0.57595 0.00003 0.01273 0.00672 0.01948 0.59543 D33 0.00096 -0.00002 0.00032 -0.00078 -0.00046 0.00050 D34 3.14003 -0.00001 0.00024 -0.00067 -0.00043 3.13961 D35 -3.13820 -0.00001 -0.00014 -0.00008 -0.00022 -3.13843 D36 0.00087 0.00000 -0.00022 0.00003 -0.00019 0.00068 D37 0.88306 -0.00013 -0.00072 -0.00053 -0.00123 0.88183 D38 -1.06792 -0.00002 -0.00040 -0.00015 -0.00048 -1.06840 D39 0.83117 0.00000 -0.01033 -0.00588 -0.01622 0.81494 D40 -1.28478 0.00002 -0.01157 -0.00675 -0.01832 -1.30310 D41 2.99923 -0.00001 -0.01071 -0.00664 -0.01737 2.98186 D42 -1.14682 -0.00012 -0.00974 -0.00670 -0.01643 -1.16326 D43 3.02041 -0.00010 -0.01098 -0.00758 -0.01853 3.00189 D44 1.02124 -0.00013 -0.01012 -0.00746 -0.01758 1.00366 D45 0.82076 -0.00003 0.00966 0.00576 0.01539 0.83615 D46 2.93772 -0.00004 0.00989 0.00505 0.01492 2.95264 D47 -1.33526 -0.00003 0.00949 0.00522 0.01472 -1.32054 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.047705 0.001800 NO RMS Displacement 0.011146 0.001200 NO Predicted change in Energy=-3.258293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.078021 0.243157 -0.382921 2 6 0 -2.006013 1.128636 -0.480223 3 6 0 -0.728924 0.767649 -0.015309 4 6 0 -0.531730 -0.503411 0.550415 5 6 0 -1.620626 -1.392380 0.641125 6 6 0 -2.882940 -1.023970 0.179450 7 1 0 -4.062200 0.534345 -0.744857 8 1 0 -2.160707 2.111963 -0.923915 9 1 0 -1.474476 -2.380355 1.074813 10 1 0 -3.715886 -1.721249 0.253764 11 16 0 2.205582 -0.074061 0.361727 12 8 0 1.577308 1.486828 0.503234 13 8 0 2.285481 -0.448309 -1.051203 14 6 0 0.783917 -0.951396 1.089829 15 1 0 0.813799 -0.781791 2.186065 16 1 0 0.924526 -2.040457 0.942586 17 6 0 0.368099 1.782626 -0.193421 18 1 0 0.088862 2.770988 0.230336 19 1 0 0.616682 1.900844 -1.270851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393822 0.000000 3 C 2.434848 1.406205 0.000000 4 C 2.812841 2.428848 1.405177 0.000000 5 C 2.418192 2.785941 2.427296 1.408613 0.000000 6 C 1.399974 2.416171 2.808489 2.436552 1.393667 7 H 1.088300 2.156644 3.420145 3.901138 3.405069 8 H 2.150947 1.089828 2.163966 3.415757 3.875753 9 H 3.402817 3.874750 3.413817 2.164875 1.088825 10 H 2.161280 3.403563 3.897300 3.421985 2.155995 11 S 5.345239 4.460145 3.076030 2.777196 4.056587 12 O 4.899395 3.733053 2.470792 2.900227 4.305304 13 O 5.449025 4.607569 3.411491 3.241125 4.360381 14 C 4.302385 3.817762 2.542663 1.490834 2.485484 15 H 4.774565 4.325525 3.102710 2.136187 2.947216 16 H 4.795023 4.544843 3.396604 2.153367 2.643612 17 C 3.779103 2.479187 1.505112 2.566894 3.838250 18 H 4.098189 2.755125 2.177724 3.348025 4.519373 19 H 4.145742 2.846038 2.161290 3.227430 4.416620 6 7 8 9 10 6 C 0.000000 7 H 2.161791 0.000000 8 H 3.401927 2.477219 0.000000 9 H 2.150634 4.301510 4.964550 0.000000 10 H 1.088815 2.490960 4.301049 2.476381 0.000000 11 S 5.179634 6.393729 5.049362 4.401171 6.147248 12 O 5.128621 5.853973 4.049729 4.959354 6.194505 13 O 5.344012 6.430591 5.132230 4.731810 6.272138 14 C 3.778875 5.390580 4.702143 2.672544 4.641110 15 H 4.213198 5.839339 5.185892 3.004412 5.013423 16 H 4.014028 5.860418 5.499553 2.426567 4.702105 17 C 4.311063 4.635713 2.652725 4.725877 5.399634 18 H 4.820363 4.815068 2.612885 5.449174 5.887006 19 H 4.785945 4.902645 2.806925 5.310721 5.849372 11 12 13 14 15 11 S 0.000000 12 O 1.688528 0.000000 13 O 1.463836 2.581190 0.000000 14 C 1.822355 2.630304 2.663045 0.000000 15 H 2.401281 2.926004 3.571689 1.109681 0.000000 16 H 2.417687 3.613986 2.891769 1.107928 1.772777 17 C 2.670546 1.426538 3.064182 3.048690 3.526590 18 H 3.548531 1.984694 4.102602 3.883037 4.119788 19 H 3.014990 2.059512 2.889923 3.706219 4.380144 16 17 18 19 16 H 0.000000 17 C 4.026920 0.000000 18 H 4.935143 1.111037 0.000000 19 H 4.530775 1.112037 1.813645 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 3.056043 0.528763 0.275558 2 6 0 1.914586 1.320340 0.160566 3 6 0 0.660456 0.741986 -0.104155 4 6 0 0.557667 -0.651789 -0.250265 5 6 0 1.716440 -1.443432 -0.128866 6 6 0 2.955117 -0.860101 0.131345 7 1 0 4.021509 0.987922 0.479138 8 1 0 1.996415 2.400594 0.279228 9 1 0 1.643818 -2.524431 -0.237070 10 1 0 3.842867 -1.483562 0.224705 11 16 0 -2.199797 -0.388516 -0.050519 12 8 0 -1.713805 1.097427 -0.688417 13 8 0 -2.205109 -0.320513 1.411727 14 6 0 -0.729512 -1.338261 -0.557692 15 1 0 -0.806397 -1.512500 -1.650908 16 1 0 -0.770669 -2.338329 -0.082638 17 6 0 -0.514760 1.679278 -0.179739 18 1 0 -0.334996 2.509892 -0.895398 19 1 0 -0.740701 2.100653 0.824263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1435758 0.7384976 0.6173030 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 343.1953467167 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: "H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001131 0.000736 0.000163 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780044393501E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 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 0.000129434 -0.000024692 0.000026304 2 6 -0.000077424 -0.000102023 0.000033822 3 6 -0.000067003 -0.000280726 0.000305110 4 6 0.000208494 0.000095777 0.000000030 5 6 -0.000112523 0.000087482 -0.000054343 6 6 0.000185162 0.000043376 -0.000026290 7 1 0.000029777 -0.000010443 -0.000001053 8 1 0.000007285 -0.000011302 -0.000002233 9 1 -0.000002811 0.000020821 -0.000002771 10 1 0.000021571 0.000021743 0.000011922 11 16 -0.000025778 0.000387588 -0.000024221 12 8 0.000334825 -0.000293132 0.000165840 13 8 -0.000011676 -0.000129848 0.000046134 14 6 -0.000419884 -0.000190756 -0.000031086 15 1 0.000047935 0.000025559 -0.000003135 16 1 -0.000023215 0.000031389 -0.000077739 17 6 -0.000215038 0.000270439 -0.000390543 18 1 -0.000044933 0.000046404 0.000051142 19 1 0.000035801 0.000012344 -0.000026891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419884 RMS 0.000146817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339050 RMS 0.000078738 Search for a local minimum. Step number 15 out of a maximum of 111 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 10 11 12 13 14 15 DE= -5.04D-06 DEPred=-3.26D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 7.93D-02 DXNew= 1.2403D+00 2.3799D-01 Trust test= 1.55D+00 RLast= 7.93D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00259 0.01442 0.01612 0.01741 Eigenvalues --- 0.01973 0.02078 0.02118 0.02121 0.02136 Eigenvalues --- 0.02520 0.04366 0.05481 0.05980 0.06771 Eigenvalues --- 0.07159 0.10272 0.10963 0.11875 0.12138 Eigenvalues --- 0.14058 0.15992 0.16001 0.16004 0.16024 Eigenvalues --- 0.19538 0.21642 0.22001 0.22543 0.22884 Eigenvalues --- 0.24370 0.24689 0.31761 0.32288 0.32823 Eigenvalues --- 0.32885 0.33215 0.34346 0.34871 0.34932 Eigenvalues --- 0.35001 0.35036 0.37777 0.40216 0.41567 Eigenvalues --- 0.43840 0.45141 0.45856 0.46551 0.67038 Eigenvalues --- 0.91618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.11392071D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08213 -0.72272 -1.00893 0.51738 0.13214 Iteration 1 RMS(Cart)= 0.00901261 RMS(Int)= 0.00005101 Iteration 2 RMS(Cart)= 0.00006134 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63394 -0.00018 -0.00015 -0.00017 -0.00032 2.63362 R2 2.64557 -0.00015 -0.00032 0.00008 -0.00025 2.64532 R3 2.05659 -0.00003 -0.00001 -0.00005 -0.00006 2.05653 R4 2.65734 -0.00007 -0.00011 0.00009 -0.00002 2.65732 R5 2.05948 -0.00001 0.00010 -0.00005 0.00004 2.05952 R6 2.65540 -0.00017 -0.00035 -0.00006 -0.00040 2.65500 R7 2.84425 0.00015 0.00015 -0.00002 0.00013 2.84438 R8 2.66189 -0.00011 -0.00005 0.00033 0.00028 2.66217 R9 2.81727 -0.00034 -0.00066 0.00006 -0.00060 2.81667 R10 2.63365 -0.00023 -0.00028 -0.00013 -0.00041 2.63324 R11 2.05758 -0.00002 -0.00002 0.00003 0.00001 2.05759 R12 2.05756 -0.00003 -0.00005 0.00001 -0.00004 2.05752 R13 3.19086 -0.00015 -0.00080 -0.00086 -0.00166 3.18920 R14 2.76625 -0.00001 0.00051 -0.00015 0.00037 2.76662 R15 3.44375 0.00010 0.00005 0.00072 0.00077 3.44452 R16 2.69577 0.00033 0.00071 0.00026 0.00098 2.69674 R17 2.09699 0.00000 0.00000 -0.00012 -0.00012 2.09687 R18 2.09368 -0.00002 0.00038 0.00003 0.00041 2.09409 R19 2.09955 0.00007 0.00023 -0.00008 0.00015 2.09970 R20 2.10144 0.00004 0.00009 -0.00018 -0.00008 2.10136 A1 2.08964 0.00000 -0.00020 0.00004 -0.00017 2.08947 A2 2.09709 0.00000 -0.00006 0.00005 0.00000 2.09709 A3 2.09645 0.00000 0.00026 -0.00009 0.00017 2.09662 A4 2.10869 0.00000 0.00024 -0.00001 0.00023 2.10892 A5 2.08571 0.00000 -0.00019 0.00010 -0.00009 2.08562 A6 2.08879 0.00000 -0.00005 -0.00009 -0.00014 2.08865 A7 2.08606 -0.00003 -0.00002 0.00008 0.00006 2.08612 A8 2.03723 -0.00008 0.00001 -0.00042 -0.00042 2.03681 A9 2.15958 0.00011 -0.00005 0.00036 0.00034 2.15992 A10 2.08094 0.00000 -0.00028 -0.00012 -0.00041 2.08053 A11 2.14281 0.00010 0.00245 -0.00006 0.00241 2.14522 A12 2.05924 -0.00010 -0.00214 0.00017 -0.00198 2.05726 A13 2.10832 0.00001 0.00032 0.00001 0.00033 2.10865 A14 2.08809 -0.00001 0.00002 -0.00008 -0.00006 2.08803 A15 2.08677 0.00000 -0.00034 0.00008 -0.00027 2.08651 A16 2.09272 0.00001 -0.00005 0.00001 -0.00004 2.09267 A17 2.09491 0.00000 0.00017 -0.00008 0.00009 2.09500 A18 2.09555 -0.00001 -0.00012 0.00007 -0.00005 2.09550 A19 1.91509 0.00008 0.00047 0.00067 0.00115 1.91624 A20 1.69238 0.00007 0.00308 0.00044 0.00352 1.69590 A21 1.88088 -0.00014 -0.00197 -0.00063 -0.00260 1.87828 A22 2.05573 -0.00002 -0.00064 0.00102 0.00042 2.05615 A23 1.98147 -0.00005 0.00267 -0.00030 0.00238 1.98384 A24 1.91269 0.00003 0.00080 0.00010 0.00092 1.91361 A25 1.93830 0.00000 -0.00201 0.00019 -0.00183 1.93647 A26 1.87560 -0.00003 -0.00054 0.00002 -0.00053 1.87508 A27 1.89771 0.00002 -0.00129 -0.00022 -0.00151 1.89620 A28 1.85262 0.00003 0.00025 0.00024 0.00050 1.85312 A29 2.00447 -0.00020 -0.00264 0.00031 -0.00231 2.00216 A30 1.95150 0.00002 0.00053 -0.00035 0.00018 1.95168 A31 1.92759 0.00006 0.00138 -0.00007 0.00131 1.92890 A32 1.78364 0.00008 0.00000 -0.00003 -0.00005 1.78359 A33 1.88149 0.00003 0.00088 -0.00019 0.00069 1.88218 A34 1.90832 0.00000 -0.00020 0.00035 0.00015 1.90847 D1 -0.00433 0.00001 0.00092 0.00002 0.00094 -0.00339 D2 3.13543 -0.00002 0.00034 0.00016 0.00049 3.13592 D3 3.13999 0.00001 0.00070 0.00026 0.00096 3.14095 D4 -0.00344 -0.00001 0.00011 0.00040 0.00051 -0.00293 D5 0.00236 0.00000 -0.00101 0.00014 -0.00087 0.00149 D6 -3.13675 -0.00001 -0.00145 0.00024 -0.00121 -3.13796 D7 3.14123 0.00000 -0.00079 -0.00009 -0.00089 3.14034 D8 0.00212 -0.00001 -0.00123 0.00001 -0.00123 0.00089 D9 0.00341 -0.00001 0.00074 -0.00029 0.00046 0.00387 D10 3.11886 -0.00005 -0.00073 0.00029 -0.00045 3.11840 D11 -3.13635 0.00002 0.00133 -0.00043 0.00091 -3.13544 D12 -0.02090 -0.00003 -0.00014 0.00015 0.00000 -0.02090 D13 -0.00053 0.00000 -0.00228 0.00038 -0.00190 -0.00243 D14 -3.12032 -0.00001 -0.00371 0.00035 -0.00337 -3.12369 D15 -3.11404 0.00005 -0.00068 -0.00022 -0.00091 -3.11495 D16 0.04935 0.00004 -0.00211 -0.00026 -0.00238 0.04697 D17 2.94920 0.00004 -0.01174 0.00196 -0.00979 2.93941 D18 0.92717 0.00005 -0.01035 0.00204 -0.00831 0.91886 D19 -1.20204 -0.00001 -0.01142 0.00188 -0.00955 -1.21159 D20 -0.21975 0.00000 -0.01329 0.00256 -0.01075 -0.23050 D21 -2.24178 0.00001 -0.01190 0.00264 -0.00927 -2.25105 D22 1.91219 -0.00005 -0.01297 0.00248 -0.01050 1.90169 D23 -0.00141 0.00001 0.00221 -0.00022 0.00199 0.00058 D24 3.13752 0.00000 0.00184 -0.00015 0.00168 3.13920 D25 3.11943 0.00002 0.00363 -0.00019 0.00344 3.12287 D26 -0.02483 0.00001 0.00326 -0.00012 0.00313 -0.02170 D27 -0.42297 0.00003 0.01731 -0.00082 0.01649 -0.40648 D28 1.67419 -0.00002 0.01896 -0.00092 0.01806 1.69224 D29 -2.56771 0.00003 0.01858 -0.00045 0.01814 -2.54957 D30 2.74017 0.00002 0.01587 -0.00085 0.01502 2.75519 D31 -1.44586 -0.00003 0.01753 -0.00095 0.01659 -1.42927 D32 0.59543 0.00003 0.01715 -0.00048 0.01667 0.61210 D33 0.00050 -0.00001 -0.00056 -0.00004 -0.00060 -0.00010 D34 3.13961 0.00000 -0.00012 -0.00015 -0.00026 3.13935 D35 -3.13843 0.00000 -0.00019 -0.00011 -0.00030 -3.13872 D36 0.00068 0.00001 0.00026 -0.00021 0.00004 0.00072 D37 0.88183 -0.00009 0.00086 0.00145 0.00231 0.88414 D38 -1.06840 0.00001 0.00156 0.00176 0.00331 -1.06509 D39 0.81494 0.00000 -0.01588 0.00015 -0.01572 0.79922 D40 -1.30310 0.00002 -0.01822 0.00019 -0.01802 -1.32112 D41 2.98186 -0.00001 -0.01759 0.00001 -0.01757 2.96429 D42 -1.16326 -0.00007 -0.01709 -0.00058 -0.01767 -1.18093 D43 3.00189 -0.00006 -0.01944 -0.00053 -0.01997 2.98192 D44 1.00366 -0.00009 -0.01880 -0.00072 -0.01952 0.98414 D45 0.83615 -0.00004 0.01184 -0.00314 0.00868 0.84484 D46 2.95264 -0.00006 0.01107 -0.00343 0.00764 2.96028 D47 -1.32054 -0.00001 0.01119 -0.00312 0.00805 -1.31249 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.042154 0.001800 NO RMS Displacement 0.009014 0.001200 NO Predicted change in Energy=-1.969598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.079597 0.243981 -0.380673 2 6 0 -2.007398 1.128710 -0.480222 3 6 0 -0.729818 0.767875 -0.016569 4 6 0 -0.532085 -0.502599 0.549757 5 6 0 -1.621926 -1.390244 0.644302 6 6 0 -2.884509 -1.022046 0.183843 7 1 0 -4.063841 0.534931 -0.742531 8 1 0 -2.162144 2.111477 -0.925195 9 1 0 -1.476064 -2.377415 1.079929 10 1 0 -3.717780 -1.718584 0.261075 11 16 0 2.207244 -0.066389 0.373668 12 8 0 1.572128 1.491357 0.508640 13 8 0 2.303610 -0.441860 -1.038111 14 6 0 0.783469 -0.954918 1.084891 15 1 0 0.811549 -0.802431 2.183621 16 1 0 0.925790 -2.041484 0.920279 17 6 0 0.367036 1.782534 -0.198082 18 1 0 0.085348 2.774003 0.216909 19 1 0 0.621721 1.892757 -1.274888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393652 0.000000 3 C 2.434850 1.406196 0.000000 4 C 2.812987 2.428698 1.404965 0.000000 5 C 2.417865 2.785368 2.426950 1.408761 0.000000 6 C 1.399844 2.415794 2.808323 2.436723 1.393451 7 H 1.088269 2.156464 3.420086 3.901253 3.404783 8 H 2.150758 1.089852 2.163891 3.415547 3.875204 9 H 3.402410 3.874184 3.413508 2.164974 1.088831 10 H 2.161199 3.403236 3.897112 3.422077 2.155754 11 S 5.349396 4.463249 3.078086 2.779426 4.060588 12 O 4.897486 3.731269 2.469459 2.899184 4.303954 13 O 5.466399 4.621982 3.421796 3.250565 4.374903 14 C 4.302153 3.818380 2.543869 1.490518 2.483859 15 H 4.776148 4.332647 3.111673 2.136531 2.938848 16 H 4.791550 4.540389 3.392819 2.151943 2.644076 17 C 3.778857 2.478916 1.505181 2.567004 3.838242 18 H 4.095728 2.751830 2.177971 3.350840 4.520886 19 H 4.149438 2.850882 2.162264 3.224644 4.415353 6 7 8 9 10 6 C 0.000000 7 H 2.161751 0.000000 8 H 3.401579 2.476956 0.000000 9 H 2.150282 4.301129 4.964008 0.000000 10 H 1.088794 2.491047 4.300768 2.475858 0.000000 11 S 5.184135 6.397967 5.051900 4.405269 6.152100 12 O 5.126822 5.851865 4.047867 4.958351 6.192588 13 O 5.361563 6.448714 5.145409 4.745355 6.290870 14 C 3.777626 5.390319 4.703175 2.670021 4.639300 15 H 4.208109 5.841260 5.196002 2.988625 5.005032 16 H 4.012477 5.856558 5.494379 2.430481 4.701230 17 C 4.310926 4.635257 2.652103 4.726045 5.399479 18 H 4.819869 4.811417 2.606638 5.451598 5.886347 19 H 4.787236 4.907300 2.814255 5.308506 5.850833 11 12 13 14 15 11 S 0.000000 12 O 1.687650 0.000000 13 O 1.464030 2.581634 0.000000 14 C 1.822760 2.634067 2.661051 0.000000 15 H 2.401177 2.940324 3.568727 1.109616 0.000000 16 H 2.417004 3.614992 2.879666 1.108143 1.773228 17 C 2.670539 1.427056 3.066577 3.051734 3.542900 18 H 3.548921 1.985146 4.103357 3.891737 4.145625 19 H 3.011623 2.060429 2.887083 3.701888 4.388776 16 17 18 19 16 H 0.000000 17 C 4.023190 0.000000 18 H 4.938623 1.111115 0.000000 19 H 4.515470 1.111992 1.813767 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 3.058805 0.528513 0.273457 2 6 0 1.917135 1.319793 0.160632 3 6 0 0.662347 0.741438 -0.100904 4 6 0 0.558921 -0.652234 -0.245493 5 6 0 1.718565 -1.443454 -0.128002 6 6 0 2.957681 -0.860191 0.129102 7 1 0 4.024503 0.987806 0.475467 8 1 0 1.999133 2.400096 0.278941 9 1 0 1.646080 -2.524430 -0.236581 10 1 0 3.845728 -1.483610 0.219618 11 16 0 -2.201373 -0.386326 -0.057660 12 8 0 -1.708765 1.098181 -0.691489 13 8 0 -2.221719 -0.318797 1.404671 14 6 0 -0.727882 -1.342069 -0.545344 15 1 0 -0.802513 -1.534878 -1.635529 16 1 0 -0.769941 -2.333861 -0.052840 17 6 0 -0.512702 1.679281 -0.173568 18 1 0 -0.331194 2.514611 -0.883397 19 1 0 -0.743181 2.093957 0.832140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476280 0.7371846 0.6159067 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 343.1303238948 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: "H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000383 0.000621 0.000227 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079570824E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 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 0.000030590 0.000074096 -0.000034635 2 6 -0.000090773 0.000015744 -0.000026518 3 6 0.000063485 -0.000147771 0.000115051 4 6 0.000054415 0.000053800 -0.000032333 5 6 -0.000090226 0.000006035 -0.000024835 6 6 0.000071547 -0.000058487 0.000046666 7 1 -0.000002126 -0.000006589 0.000007784 8 1 0.000005025 0.000001494 0.000008966 9 1 0.000017543 0.000002348 -0.000005548 10 1 -0.000004371 0.000003439 -0.000005636 11 16 -0.000016735 0.000122519 -0.000082109 12 8 0.000057731 -0.000107032 0.000009809 13 8 -0.000012880 -0.000000127 0.000077013 14 6 -0.000094513 -0.000027936 0.000035857 15 1 -0.000005096 0.000016378 -0.000012380 16 1 0.000017041 0.000014239 -0.000022331 17 6 0.000003250 0.000079104 -0.000094778 18 1 -0.000004732 -0.000009698 0.000017922 19 1 0.000000826 -0.000031557 0.000022035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147771 RMS 0.000052244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112372 RMS 0.000023662 Search for a local minimum. Step number 16 out of a maximum of 111 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 10 11 12 13 14 15 16 DE= -3.52D-06 DEPred=-1.97D-06 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-02 DXNew= 1.2403D+00 2.0295D-01 Trust test= 1.79D+00 RLast= 6.76D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00304 0.01385 0.01612 0.01720 Eigenvalues --- 0.01971 0.02081 0.02117 0.02121 0.02131 Eigenvalues --- 0.02469 0.04297 0.05210 0.05972 0.06740 Eigenvalues --- 0.07126 0.10220 0.10954 0.11659 0.12053 Eigenvalues --- 0.13706 0.16000 0.16002 0.16013 0.16026 Eigenvalues --- 0.19559 0.21334 0.22001 0.22543 0.22779 Eigenvalues --- 0.23945 0.24716 0.31246 0.32287 0.32755 Eigenvalues --- 0.32828 0.33221 0.34345 0.34869 0.34930 Eigenvalues --- 0.34998 0.35038 0.37203 0.38356 0.41676 Eigenvalues --- 0.43085 0.45312 0.45872 0.46724 0.60283 Eigenvalues --- 0.91823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.01979744D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08761 0.03829 -0.22755 0.13559 -0.03394 Iteration 1 RMS(Cart)= 0.00233188 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63362 -0.00005 0.00002 -0.00014 -0.00012 2.63350 R2 2.64532 0.00005 0.00002 0.00010 0.00012 2.64544 R3 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R4 2.65732 0.00006 0.00006 0.00010 0.00016 2.65749 R5 2.05952 0.00000 0.00002 -0.00003 0.00000 2.05952 R6 2.65500 -0.00009 -0.00004 -0.00019 -0.00024 2.65476 R7 2.84438 0.00003 0.00010 0.00001 0.00011 2.84448 R8 2.66217 0.00002 0.00011 0.00001 0.00012 2.66229 R9 2.81667 -0.00006 -0.00011 -0.00002 -0.00012 2.81655 R10 2.63324 -0.00006 0.00000 -0.00015 -0.00015 2.63309 R11 2.05759 0.00000 0.00002 -0.00002 0.00000 2.05759 R12 2.05752 0.00000 0.00001 0.00000 0.00000 2.05753 R13 3.18920 -0.00011 -0.00012 -0.00015 -0.00027 3.18892 R14 2.76662 -0.00008 0.00004 -0.00003 0.00001 2.76662 R15 3.44452 0.00003 0.00011 0.00009 0.00020 3.44472 R16 2.69674 0.00001 0.00015 -0.00004 0.00011 2.69686 R17 2.09687 -0.00001 0.00001 -0.00005 -0.00003 2.09684 R18 2.09409 -0.00001 0.00004 0.00001 0.00005 2.09414 R19 2.09970 0.00000 0.00002 -0.00003 -0.00001 2.09969 R20 2.10136 -0.00002 0.00001 -0.00010 -0.00009 2.10127 A1 2.08947 -0.00001 -0.00002 -0.00001 -0.00004 2.08943 A2 2.09709 0.00001 0.00000 0.00007 0.00008 2.09717 A3 2.09662 -0.00001 0.00002 -0.00006 -0.00004 2.09658 A4 2.10892 -0.00002 0.00003 -0.00007 -0.00004 2.10888 A5 2.08562 0.00001 -0.00001 0.00008 0.00008 2.08569 A6 2.08865 0.00000 -0.00002 -0.00001 -0.00003 2.08862 A7 2.08612 0.00001 0.00001 0.00010 0.00010 2.08622 A8 2.03681 -0.00004 -0.00007 -0.00008 -0.00015 2.03666 A9 2.15992 0.00003 0.00006 -0.00002 0.00003 2.15995 A10 2.08053 0.00000 -0.00004 -0.00004 -0.00009 2.08045 A11 2.14522 -0.00001 0.00027 0.00006 0.00033 2.14555 A12 2.05726 0.00001 -0.00022 -0.00003 -0.00025 2.05701 A13 2.10865 0.00000 0.00004 0.00001 0.00005 2.10870 A14 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08790 A15 2.08651 0.00002 -0.00004 0.00011 0.00007 2.08658 A16 2.09267 0.00000 -0.00001 0.00003 0.00002 2.09269 A17 2.09500 -0.00001 0.00001 -0.00007 -0.00006 2.09495 A18 2.09550 0.00001 0.00000 0.00004 0.00004 2.09554 A19 1.91624 0.00002 0.00015 -0.00018 -0.00004 1.91621 A20 1.69590 0.00002 0.00038 0.00015 0.00053 1.69643 A21 1.87828 -0.00003 -0.00031 -0.00018 -0.00048 1.87780 A22 2.05615 -0.00001 -0.00010 -0.00047 -0.00057 2.05558 A23 1.98384 0.00000 0.00023 0.00027 0.00050 1.98435 A24 1.91361 0.00000 0.00014 -0.00017 -0.00003 1.91357 A25 1.93647 0.00001 -0.00021 0.00001 -0.00020 1.93627 A26 1.87508 0.00000 -0.00011 0.00004 -0.00008 1.87500 A27 1.89620 -0.00002 -0.00015 -0.00030 -0.00045 1.89575 A28 1.85312 0.00001 0.00010 0.00015 0.00025 1.85337 A29 2.00216 -0.00002 -0.00040 -0.00032 -0.00072 2.00144 A30 1.95168 0.00000 0.00005 0.00012 0.00017 1.95184 A31 1.92890 -0.00001 0.00018 -0.00018 0.00000 1.92890 A32 1.78359 0.00000 -0.00006 0.00003 -0.00002 1.78357 A33 1.88218 0.00000 0.00016 0.00016 0.00033 1.88250 A34 1.90847 0.00002 0.00006 0.00023 0.00029 1.90876 D1 -0.00339 0.00000 0.00024 -0.00014 0.00010 -0.00329 D2 3.13592 0.00000 -0.00003 0.00018 0.00015 3.13608 D3 3.14095 0.00000 0.00024 -0.00020 0.00004 3.14099 D4 -0.00293 0.00000 -0.00003 0.00012 0.00009 -0.00284 D5 0.00149 0.00000 -0.00008 0.00016 0.00008 0.00156 D6 -3.13796 0.00000 -0.00013 0.00016 0.00003 -3.13793 D7 3.14034 0.00000 -0.00008 0.00022 0.00014 3.14048 D8 0.00089 0.00000 -0.00013 0.00023 0.00009 0.00099 D9 0.00387 -0.00001 -0.00014 -0.00008 -0.00022 0.00365 D10 3.11840 -0.00001 -0.00045 -0.00041 -0.00086 3.11754 D11 -3.13544 0.00000 0.00013 -0.00040 -0.00027 -3.13571 D12 -0.02090 -0.00001 -0.00019 -0.00073 -0.00091 -0.02182 D13 -0.00243 0.00001 -0.00012 0.00027 0.00015 -0.00227 D14 -3.12369 0.00001 -0.00021 0.00057 0.00036 -3.12333 D15 -3.11495 0.00002 0.00022 0.00063 0.00085 -3.11410 D16 0.04697 0.00002 0.00013 0.00093 0.00106 0.04803 D17 2.93941 0.00000 -0.00150 -0.00246 -0.00395 2.93546 D18 0.91886 0.00001 -0.00119 -0.00237 -0.00356 0.91530 D19 -1.21159 -0.00001 -0.00143 -0.00262 -0.00405 -1.21564 D20 -0.23050 -0.00001 -0.00183 -0.00280 -0.00463 -0.23513 D21 -2.25105 0.00000 -0.00152 -0.00272 -0.00424 -2.25528 D22 1.90169 -0.00002 -0.00176 -0.00297 -0.00473 1.89696 D23 0.00058 -0.00001 0.00027 -0.00025 0.00002 0.00060 D24 3.13920 -0.00001 0.00013 -0.00016 -0.00002 3.13918 D25 3.12287 -0.00001 0.00037 -0.00054 -0.00017 3.12270 D26 -0.02170 -0.00001 0.00023 -0.00044 -0.00022 -0.02191 D27 -0.40648 0.00000 0.00176 0.00119 0.00295 -0.40353 D28 1.69224 -0.00001 0.00187 0.00129 0.00316 1.69541 D29 -2.54957 0.00002 0.00196 0.00138 0.00333 -2.54624 D30 2.75519 0.00000 0.00167 0.00148 0.00315 2.75834 D31 -1.42927 0.00000 0.00178 0.00159 0.00337 -1.42591 D32 0.61210 0.00002 0.00186 0.00167 0.00354 0.61563 D33 -0.00010 0.00000 -0.00017 0.00003 -0.00014 -0.00024 D34 3.13935 0.00000 -0.00013 0.00003 -0.00009 3.13925 D35 -3.13872 0.00000 -0.00004 -0.00006 -0.00009 -3.13882 D36 0.00072 0.00000 0.00001 -0.00006 -0.00005 0.00067 D37 0.88414 -0.00001 -0.00002 -0.00058 -0.00061 0.88353 D38 -1.06509 0.00001 0.00011 -0.00040 -0.00030 -1.06538 D39 0.79922 0.00001 -0.00173 -0.00126 -0.00299 0.79623 D40 -1.32112 0.00002 -0.00197 -0.00124 -0.00322 -1.32433 D41 2.96429 0.00001 -0.00196 -0.00129 -0.00324 2.96104 D42 -1.18093 -0.00001 -0.00196 -0.00107 -0.00303 -1.18396 D43 2.98192 0.00000 -0.00220 -0.00105 -0.00326 2.97866 D44 0.98414 -0.00001 -0.00219 -0.00110 -0.00328 0.98085 D45 0.84484 -0.00001 0.00149 0.00237 0.00386 0.84869 D46 2.96028 -0.00001 0.00130 0.00236 0.00366 2.96394 D47 -1.31249 0.00001 0.00140 0.00270 0.00411 -1.30838 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.009713 0.001800 NO RMS Displacement 0.002332 0.001200 NO Predicted change in Energy=-1.792113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.080110 0.244488 -0.379623 2 6 0 -2.007883 1.129043 -0.479529 3 6 0 -0.730028 0.767791 -0.016699 4 6 0 -0.532150 -0.502659 0.549317 5 6 0 -1.622160 -1.390154 0.644285 6 6 0 -2.884849 -1.021747 0.184530 7 1 0 -4.064540 0.535612 -0.740817 8 1 0 -2.162673 2.112005 -0.924049 9 1 0 -1.476131 -2.377395 1.079701 10 1 0 -3.718188 -1.718180 0.262004 11 16 0 2.207569 -0.064372 0.376767 12 8 0 1.570533 1.492529 0.510616 13 8 0 2.307476 -0.439412 -1.034883 14 6 0 0.783319 -0.955509 1.084033 15 1 0 0.810428 -0.806311 2.183220 16 1 0 0.926522 -2.041462 0.915985 17 6 0 0.367058 1.782021 -0.199664 18 1 0 0.084809 2.774805 0.211769 19 1 0 0.623731 1.888563 -1.276319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393589 0.000000 3 C 2.434840 1.406282 0.000000 4 C 2.813051 2.428737 1.404839 0.000000 5 C 2.417863 2.785336 2.426835 1.408825 0.000000 6 C 1.399909 2.415769 2.808236 2.436742 1.393370 7 H 1.088264 2.156449 3.420121 3.901312 3.404748 8 H 2.150747 1.089850 2.163947 3.415535 3.875170 9 H 3.402447 3.874153 3.413350 2.164957 1.088832 10 H 2.161225 3.403189 3.897028 3.422116 2.155707 11 S 5.350428 4.464025 3.078439 2.779916 4.061538 12 O 4.896796 3.730625 2.468985 2.898888 4.303606 13 O 5.470208 4.625018 3.423517 3.252256 4.377849 14 C 4.302135 3.818493 2.543933 1.490454 2.483672 15 H 4.775838 4.333440 3.112948 2.136437 2.937121 16 H 4.791374 4.539856 3.392043 2.151763 2.644580 17 C 3.778804 2.478921 1.505236 2.566966 3.838221 18 H 4.094993 2.750597 2.178133 3.352067 4.521914 19 H 4.150360 2.852566 2.162275 3.222879 4.413925 6 7 8 9 10 6 C 0.000000 7 H 2.161783 0.000000 8 H 3.401600 2.477032 0.000000 9 H 2.150255 4.301135 4.963977 0.000000 10 H 1.088796 2.491022 4.300775 2.475886 0.000000 11 S 5.185195 6.399089 5.052500 4.406114 6.153280 12 O 5.126240 5.851139 4.047078 4.958057 6.192013 13 O 5.365289 6.452887 5.148228 4.747939 6.294902 14 C 3.777426 5.390293 4.703287 2.669624 4.639069 15 H 4.206690 5.840896 5.197212 2.985701 5.003093 16 H 4.012654 5.856365 5.493645 2.431542 4.701652 17 C 4.310872 4.635239 2.652010 4.725977 5.399424 18 H 4.820105 4.810250 2.603951 5.452982 5.886614 19 H 4.786869 4.908882 2.817457 5.306472 5.850409 11 12 13 14 15 11 S 0.000000 12 O 1.687505 0.000000 13 O 1.464033 2.581482 0.000000 14 C 1.822865 2.634655 2.660680 0.000000 15 H 2.401197 2.942793 3.568187 1.109598 0.000000 16 H 2.416758 3.614992 2.877410 1.108170 1.773404 17 C 2.670005 1.427114 3.065548 3.052085 3.546009 18 H 3.548840 1.985174 4.101900 3.894099 4.151811 19 H 3.009185 2.060682 2.883186 3.699388 4.389261 16 17 18 19 16 H 0.000000 17 C 4.022027 0.000000 18 H 4.939720 1.111108 0.000000 19 H 4.510319 1.111943 1.813909 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 3.059480 0.528737 0.272296 2 6 0 1.917707 1.319830 0.159966 3 6 0 0.662681 0.741129 -0.100120 4 6 0 0.559196 -0.652487 -0.243986 5 6 0 1.719083 -1.443549 -0.127060 6 6 0 2.958288 -0.860115 0.128784 7 1 0 4.025346 0.988146 0.473203 8 1 0 1.999660 2.400224 0.277451 9 1 0 1.646506 -2.524576 -0.235077 10 1 0 3.846465 -1.483402 0.218957 11 16 0 -2.201745 -0.385898 -0.059410 12 8 0 -1.707425 1.098153 -0.692587 13 8 0 -2.225245 -0.317845 1.402851 14 6 0 -0.727491 -1.342887 -0.542717 15 1 0 -0.801179 -1.539203 -1.632322 16 1 0 -0.770151 -2.332973 -0.046785 17 6 0 -0.512616 1.678872 -0.171190 18 1 0 -0.330831 2.516390 -0.878352 19 1 0 -0.744504 2.090127 0.835544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489186 0.7369163 0.6156195 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 343.1234484502 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: "H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000126 0.000137 0.000037 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081847040E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9977 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 0.000021805 0.000053935 -0.000020479 2 6 -0.000058717 0.000005513 -0.000008859 3 6 0.000032660 -0.000047530 0.000015538 4 6 0.000018931 0.000033442 -0.000013536 5 6 -0.000068395 -0.000010174 -0.000011570 6 6 0.000038016 -0.000039907 0.000031574 7 1 -0.000003060 -0.000006448 0.000006146 8 1 0.000006115 -0.000002086 0.000005273 9 1 0.000011441 -0.000001266 -0.000004126 10 1 -0.000005228 0.000003379 -0.000005925 11 16 -0.000002473 0.000052582 -0.000026680 12 8 0.000032888 -0.000057313 -0.000020642 13 8 -0.000004186 0.000009494 0.000035965 14 6 -0.000017296 -0.000014763 0.000025826 15 1 -0.000005428 0.000006247 -0.000007617 16 1 0.000010246 0.000005436 -0.000005312 17 6 -0.000007229 0.000038507 -0.000005690 18 1 -0.000000330 -0.000014346 0.000001562 19 1 0.000000240 -0.000014704 0.000008551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068395 RMS 0.000024827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059131 RMS 0.000011736 Search for a local minimum. Step number 17 out of a maximum of 111 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 11 12 13 14 15 16 17 DE= -2.28D-07 DEPred=-1.79D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.68D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00277 0.01121 0.01612 0.01783 Eigenvalues --- 0.01984 0.02079 0.02118 0.02122 0.02134 Eigenvalues --- 0.02487 0.04344 0.05201 0.06001 0.06566 Eigenvalues --- 0.07001 0.10121 0.10946 0.11465 0.12016 Eigenvalues --- 0.12713 0.15896 0.16001 0.16003 0.16035 Eigenvalues --- 0.19649 0.21345 0.22000 0.22197 0.22674 Eigenvalues --- 0.23302 0.24603 0.29413 0.32247 0.32693 Eigenvalues --- 0.32837 0.33218 0.34176 0.34875 0.34931 Eigenvalues --- 0.34997 0.35049 0.37282 0.38234 0.41616 Eigenvalues --- 0.43018 0.43950 0.45860 0.46254 0.59936 Eigenvalues --- 0.90854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.97440202D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36798 -0.30904 -0.18285 0.13800 -0.01409 Iteration 1 RMS(Cart)= 0.00038706 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63350 -0.00003 -0.00009 -0.00002 -0.00011 2.63339 R2 2.64544 0.00004 0.00002 0.00010 0.00012 2.64557 R3 2.05652 0.00000 -0.00001 0.00001 -0.00001 2.05652 R4 2.65749 0.00003 0.00004 0.00011 0.00015 2.65763 R5 2.05952 0.00000 -0.00001 -0.00001 -0.00002 2.05950 R6 2.65476 -0.00002 -0.00012 -0.00001 -0.00013 2.65463 R7 2.84448 0.00001 0.00003 0.00004 0.00006 2.84455 R8 2.66229 0.00003 0.00001 0.00011 0.00012 2.66242 R9 2.81655 0.00001 -0.00009 0.00002 -0.00007 2.81648 R10 2.63309 -0.00003 -0.00010 -0.00003 -0.00013 2.63296 R11 2.05759 0.00000 -0.00001 0.00001 0.00000 2.05760 R12 2.05753 0.00000 -0.00001 0.00001 0.00001 2.05753 R13 3.18892 -0.00006 -0.00013 -0.00024 -0.00037 3.18855 R14 2.76662 -0.00004 -0.00004 -0.00003 -0.00007 2.76655 R15 3.44472 0.00002 0.00011 0.00009 0.00020 3.44492 R16 2.69686 0.00000 0.00007 0.00002 0.00009 2.69695 R17 2.09684 -0.00001 -0.00001 -0.00004 -0.00005 2.09679 R18 2.09414 0.00000 -0.00001 -0.00001 -0.00002 2.09412 R19 2.09969 -0.00001 0.00000 -0.00004 -0.00004 2.09965 R20 2.10127 -0.00001 -0.00005 -0.00001 -0.00006 2.10121 A1 2.08943 0.00000 -0.00001 0.00001 0.00000 2.08944 A2 2.09717 0.00001 0.00003 0.00006 0.00008 2.09725 A3 2.09658 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A4 2.10888 -0.00001 -0.00002 -0.00001 -0.00003 2.10884 A5 2.08569 0.00001 0.00003 0.00005 0.00008 2.08577 A6 2.08862 0.00000 -0.00001 -0.00004 -0.00005 2.08857 A7 2.08622 0.00001 0.00003 0.00000 0.00003 2.08625 A8 2.03666 -0.00001 -0.00012 -0.00003 -0.00016 2.03649 A9 2.15995 0.00000 0.00008 0.00004 0.00013 2.16008 A10 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A11 2.14555 -0.00001 0.00003 -0.00003 0.00001 2.14557 A12 2.05701 0.00001 -0.00001 0.00002 0.00000 2.05701 A13 2.10870 0.00000 0.00001 0.00000 0.00000 2.10870 A14 2.08790 -0.00001 -0.00005 -0.00006 -0.00011 2.08779 A15 2.08658 0.00001 0.00004 0.00007 0.00011 2.08669 A16 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A17 2.09495 -0.00001 -0.00003 -0.00006 -0.00009 2.09486 A18 2.09554 0.00001 0.00001 0.00006 0.00007 2.09562 A19 1.91621 0.00000 0.00009 0.00008 0.00016 1.91637 A20 1.69643 0.00000 0.00011 0.00015 0.00027 1.69670 A21 1.87780 -0.00001 -0.00015 -0.00005 -0.00020 1.87760 A22 2.05558 0.00001 -0.00001 0.00031 0.00031 2.05589 A23 1.98435 0.00000 -0.00002 0.00000 -0.00001 1.98434 A24 1.91357 -0.00001 0.00002 -0.00003 -0.00001 1.91356 A25 1.93627 0.00001 0.00003 0.00004 0.00007 1.93634 A26 1.87500 0.00000 -0.00003 0.00004 0.00001 1.87501 A27 1.89575 -0.00001 -0.00011 -0.00010 -0.00022 1.89553 A28 1.85337 0.00000 0.00013 0.00004 0.00017 1.85354 A29 2.00144 0.00000 -0.00014 0.00015 0.00003 2.00146 A30 1.95184 0.00000 -0.00001 -0.00004 -0.00005 1.95179 A31 1.92890 -0.00001 -0.00003 -0.00002 -0.00005 1.92885 A32 1.78357 0.00000 0.00002 -0.00004 -0.00002 1.78355 A33 1.88250 0.00000 0.00000 -0.00012 -0.00012 1.88238 A34 1.90876 0.00001 0.00016 0.00007 0.00023 1.90899 D1 -0.00329 0.00000 -0.00004 0.00005 0.00001 -0.00328 D2 3.13608 0.00000 0.00003 -0.00008 -0.00004 3.13603 D3 3.14099 0.00000 -0.00003 0.00004 0.00000 3.14099 D4 -0.00284 0.00000 0.00004 -0.00009 -0.00005 -0.00289 D5 0.00156 0.00000 0.00009 0.00006 0.00016 0.00172 D6 -3.13793 0.00000 0.00007 0.00008 0.00015 -3.13777 D7 3.14048 0.00000 0.00009 0.00008 0.00016 3.14064 D8 0.00099 0.00000 0.00006 0.00010 0.00016 0.00114 D9 0.00365 0.00000 -0.00009 -0.00019 -0.00028 0.00337 D10 3.11754 0.00000 -0.00037 0.00004 -0.00032 3.11722 D11 -3.13571 0.00000 -0.00016 -0.00007 -0.00023 -3.13594 D12 -0.02182 0.00000 -0.00044 0.00017 -0.00027 -0.02209 D13 -0.00227 0.00001 0.00016 0.00022 0.00038 -0.00189 D14 -3.12333 0.00001 0.00019 0.00034 0.00054 -3.12279 D15 -3.11410 0.00001 0.00046 -0.00003 0.00043 -3.11366 D16 0.04803 0.00001 0.00049 0.00009 0.00059 0.04862 D17 2.93546 0.00000 -0.00034 0.00031 -0.00004 2.93542 D18 0.91530 0.00000 -0.00027 0.00029 0.00001 0.91531 D19 -1.21564 -0.00001 -0.00046 0.00024 -0.00022 -1.21586 D20 -0.23513 0.00000 -0.00063 0.00055 -0.00008 -0.23521 D21 -2.25528 0.00000 -0.00056 0.00053 -0.00003 -2.25532 D22 1.89696 0.00000 -0.00075 0.00048 -0.00026 1.89670 D23 0.00060 -0.00001 -0.00011 -0.00011 -0.00022 0.00038 D24 3.13918 0.00000 -0.00010 -0.00018 -0.00029 3.13889 D25 3.12270 -0.00001 -0.00014 -0.00023 -0.00037 3.12233 D26 -0.02191 -0.00001 -0.00013 -0.00030 -0.00043 -0.02234 D27 -0.40353 0.00000 0.00005 -0.00027 -0.00022 -0.40375 D28 1.69541 0.00000 0.00002 -0.00023 -0.00022 1.69519 D29 -2.54624 0.00000 0.00020 -0.00018 0.00002 -2.54622 D30 2.75834 0.00000 0.00008 -0.00015 -0.00007 2.75828 D31 -1.42591 0.00000 0.00005 -0.00011 -0.00007 -1.42597 D32 0.61563 0.00001 0.00023 -0.00006 0.00017 0.61580 D33 -0.00024 0.00000 -0.00002 -0.00003 -0.00005 -0.00029 D34 3.13925 0.00000 0.00001 -0.00005 -0.00004 3.13921 D35 -3.13882 0.00000 -0.00003 0.00004 0.00001 -3.13880 D36 0.00067 0.00000 0.00000 0.00002 0.00002 0.00069 D37 0.88353 0.00000 0.00003 0.00067 0.00070 0.88423 D38 -1.06538 0.00001 0.00012 0.00064 0.00075 -1.06463 D39 0.79623 0.00000 -0.00029 -0.00005 -0.00034 0.79589 D40 -1.32433 0.00000 -0.00028 -0.00005 -0.00033 -1.32466 D41 2.96104 0.00000 -0.00036 -0.00007 -0.00042 2.96062 D42 -1.18396 0.00000 -0.00039 -0.00018 -0.00057 -1.18453 D43 2.97866 0.00000 -0.00038 -0.00018 -0.00056 2.97810 D44 0.98085 0.00000 -0.00046 -0.00020 -0.00065 0.98020 D45 0.84869 -0.00001 0.00028 -0.00088 -0.00060 0.84809 D46 2.96394 -0.00001 0.00021 -0.00088 -0.00066 2.96328 D47 -1.30838 0.00001 0.00041 -0.00087 -0.00046 -1.30884 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001312 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-5.920727D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4063 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,17) 1.5052 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4088 -DE/DX = 0.0 ! ! R9 R(4,14) 1.4905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3934 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6875 -DE/DX = -0.0001 ! ! R14 R(11,13) 1.464 -DE/DX = 0.0 ! ! R15 R(11,14) 1.8229 -DE/DX = 0.0 ! ! R16 R(12,17) 1.4271 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1096 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1111 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1119 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7157 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1587 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1254 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8297 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5013 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6689 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5316 -DE/DX = 0.0 ! ! A8 A(2,3,17) 116.6918 -DE/DX = 0.0 ! ! A9 A(4,3,17) 123.756 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2008 -DE/DX = 0.0 ! ! A11 A(3,4,14) 122.9312 -DE/DX = 0.0 ! ! A12 A(5,4,14) 117.8579 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8195 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6281 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5522 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9024 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0316 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0659 -DE/DX = 0.0 ! ! A19 A(12,11,13) 109.7906 -DE/DX = 0.0 ! ! A20 A(12,11,14) 97.1983 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.5898 -DE/DX = 0.0 ! ! A22 A(11,12,17) 117.7762 -DE/DX = 0.0 ! ! A23 A(4,14,11) 113.6947 -DE/DX = 0.0 ! ! A24 A(4,14,15) 109.6396 -DE/DX = 0.0 ! ! A25 A(4,14,16) 110.9401 -DE/DX = 0.0 ! ! A26 A(11,14,15) 107.4296 -DE/DX = 0.0 ! ! A27 A(11,14,16) 108.6182 -DE/DX = 0.0 ! ! A28 A(15,14,16) 106.1904 -DE/DX = 0.0 ! ! A29 A(3,17,12) 114.6738 -DE/DX = 0.0 ! ! A30 A(3,17,18) 111.8324 -DE/DX = 0.0 ! ! A31 A(3,17,19) 110.5177 -DE/DX = 0.0 ! ! A32 A(12,17,18) 102.191 -DE/DX = 0.0 ! ! A33 A(12,17,19) 107.8596 -DE/DX = 0.0 ! ! A34 A(18,17,19) 109.3637 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1883 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.6839 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9654 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1625 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0896 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7899 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.936 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0565 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.209 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 178.6219 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.6629 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -1.25 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1302 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.9534 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -178.4247 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 2.7521 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 168.1892 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) 52.4427 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -69.651 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -13.4717 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) -129.2182 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) 108.688 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0345 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.8616 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 178.9174 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -1.2556 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) -23.1204 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 97.1397 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -145.8888 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) 158.0414 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -81.6984 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 35.2731 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0137 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.8658 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.8409 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0386 -DE/DX = 0.0 ! ! D37 D(13,11,12,17) 50.6225 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -61.0419 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) 45.6205 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -75.8787 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 169.6552 -DE/DX = 0.0 ! ! D42 D(13,11,14,4) -67.8359 -DE/DX = 0.0 ! ! D43 D(13,11,14,15) 170.6648 -DE/DX = 0.0 ! ! D44 D(13,11,14,16) 56.1987 -DE/DX = 0.0 ! ! D45 D(11,12,17,3) 48.6265 -DE/DX = 0.0 ! ! D46 D(11,12,17,18) 169.8213 -DE/DX = 0.0 ! ! D47 D(11,12,17,19) -74.9648 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.080110 0.244488 -0.379623 2 6 0 -2.007883 1.129043 -0.479529 3 6 0 -0.730028 0.767791 -0.016699 4 6 0 -0.532150 -0.502659 0.549317 5 6 0 -1.622160 -1.390154 0.644285 6 6 0 -2.884849 -1.021747 0.184530 7 1 0 -4.064540 0.535612 -0.740817 8 1 0 -2.162673 2.112005 -0.924049 9 1 0 -1.476131 -2.377395 1.079701 10 1 0 -3.718188 -1.718180 0.262004 11 16 0 2.207569 -0.064372 0.376767 12 8 0 1.570533 1.492529 0.510616 13 8 0 2.307476 -0.439412 -1.034883 14 6 0 0.783319 -0.955509 1.084033 15 1 0 0.810428 -0.806311 2.183220 16 1 0 0.926522 -2.041462 0.915985 17 6 0 0.367058 1.782021 -0.199664 18 1 0 0.084809 2.774805 0.211769 19 1 0 0.623731 1.888563 -1.276319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393589 0.000000 3 C 2.434840 1.406282 0.000000 4 C 2.813051 2.428737 1.404839 0.000000 5 C 2.417863 2.785336 2.426835 1.408825 0.000000 6 C 1.399909 2.415769 2.808236 2.436742 1.393370 7 H 1.088264 2.156449 3.420121 3.901312 3.404748 8 H 2.150747 1.089850 2.163947 3.415535 3.875170 9 H 3.402447 3.874153 3.413350 2.164957 1.088832 10 H 2.161225 3.403189 3.897028 3.422116 2.155707 11 S 5.350428 4.464025 3.078439 2.779916 4.061538 12 O 4.896796 3.730625 2.468985 2.898888 4.303606 13 O 5.470208 4.625018 3.423517 3.252256 4.377849 14 C 4.302135 3.818493 2.543933 1.490454 2.483672 15 H 4.775838 4.333440 3.112948 2.136437 2.937121 16 H 4.791374 4.539856 3.392043 2.151763 2.644580 17 C 3.778804 2.478921 1.505236 2.566966 3.838221 18 H 4.094993 2.750597 2.178133 3.352067 4.521914 19 H 4.150360 2.852566 2.162275 3.222879 4.413925 6 7 8 9 10 6 C 0.000000 7 H 2.161783 0.000000 8 H 3.401600 2.477032 0.000000 9 H 2.150255 4.301135 4.963977 0.000000 10 H 1.088796 2.491022 4.300775 2.475886 0.000000 11 S 5.185195 6.399089 5.052500 4.406114 6.153280 12 O 5.126240 5.851139 4.047078 4.958057 6.192013 13 O 5.365289 6.452887 5.148228 4.747939 6.294902 14 C 3.777426 5.390293 4.703287 2.669624 4.639069 15 H 4.206690 5.840896 5.197212 2.985701 5.003093 16 H 4.012654 5.856365 5.493645 2.431542 4.701652 17 C 4.310872 4.635239 2.652010 4.725977 5.399424 18 H 4.820105 4.810250 2.603951 5.452982 5.886614 19 H 4.786869 4.908882 2.817457 5.306472 5.850409 11 12 13 14 15 11 S 0.000000 12 O 1.687505 0.000000 13 O 1.464033 2.581482 0.000000 14 C 1.822865 2.634655 2.660680 0.000000 15 H 2.401197 2.942793 3.568187 1.109598 0.000000 16 H 2.416758 3.614992 2.877410 1.108170 1.773404 17 C 2.670005 1.427114 3.065548 3.052085 3.546009 18 H 3.548840 1.985174 4.101900 3.894099 4.151811 19 H 3.009185 2.060682 2.883186 3.699388 4.389261 16 17 18 19 16 H 0.000000 17 C 4.022027 0.000000 18 H 4.939720 1.111108 0.000000 19 H 4.510319 1.111943 1.813909 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 3.059480 0.528737 0.272296 2 6 0 1.917707 1.319830 0.159966 3 6 0 0.662681 0.741129 -0.100120 4 6 0 0.559196 -0.652487 -0.243986 5 6 0 1.719083 -1.443549 -0.127060 6 6 0 2.958288 -0.860115 0.128784 7 1 0 4.025346 0.988146 0.473203 8 1 0 1.999660 2.400224 0.277451 9 1 0 1.646506 -2.524576 -0.235077 10 1 0 3.846465 -1.483402 0.218957 11 16 0 -2.201745 -0.385898 -0.059410 12 8 0 -1.707425 1.098153 -0.692587 13 8 0 -2.225245 -0.317845 1.402851 14 6 0 -0.727491 -1.342887 -0.542717 15 1 0 -0.801179 -1.539203 -1.632322 16 1 0 -0.770151 -2.332973 -0.046785 17 6 0 -0.512616 1.678872 -0.171190 18 1 0 -0.330831 2.516390 -0.878352 19 1 0 -0.744504 2.090127 0.835544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489186 0.7369163 0.6156195 ********************************************************************** 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 -- -1.16459 -1.10357 -1.06581 -1.00319 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00319 -0.98078 1 1 C 1S 0.02333 0.33004 -0.15136 -0.27938 0.21819 2 1PX -0.01520 -0.11703 0.02937 0.05481 0.04731 3 1PY -0.00478 -0.05083 0.03496 -0.03727 -0.14182 4 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00564 5 2 C 1S 0.04280 0.35052 -0.06842 -0.31485 -0.17528 6 1PX -0.02223 -0.02264 -0.05806 -0.03069 0.18253 7 1PY -0.01753 -0.12443 0.04705 0.02036 -0.03974 8 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02527 9 3 C 1S 0.13481 0.37696 0.08395 -0.08717 -0.40046 10 1PX -0.04686 0.08877 -0.12519 -0.08307 0.03689 11 1PY -0.02767 -0.06022 0.06364 -0.18454 -0.07268 12 1PZ -0.00421 0.00775 -0.01766 -0.03345 -0.00509 13 4 C 1S 0.15952 0.36005 -0.04324 0.37756 -0.14113 14 1PX -0.05298 0.10720 -0.06752 -0.08010 0.09554 15 1PY 0.01736 0.05702 0.05009 -0.14395 -0.13095 16 1PZ 0.00123 0.01812 -0.01157 -0.03324 0.00311 17 5 C 1S 0.05639 0.33992 -0.14654 0.22393 0.23062 18 1PX -0.02785 0.00073 -0.02544 -0.14499 0.14621 19 1PY 0.02135 0.12817 -0.03649 -0.00817 0.01163 20 1PZ -0.00119 0.01069 -0.00839 -0.02595 0.02452 21 6 C 1S 0.02550 0.32917 -0.16873 -0.08305 0.39497 22 1PX -0.01645 -0.10608 0.03763 -0.05663 -0.02482 23 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01219 24 1PZ -0.00192 -0.01117 0.00358 -0.01930 -0.00330 25 7 H 1S 0.00438 0.09410 -0.04933 -0.11146 0.08984 26 8 H 1S 0.01293 0.10546 -0.00931 -0.13634 -0.09347 27 9 H 1S 0.01986 0.09968 -0.04913 0.11595 0.09272 28 10 H 1S 0.00508 0.09404 -0.05571 -0.03071 0.16654 29 11 S 1S 0.57487 -0.13889 -0.09923 0.05088 0.06379 30 1PX 0.13584 0.02081 0.06349 0.10848 -0.00647 31 1PY 0.07384 -0.00686 0.12788 -0.07549 0.11851 32 1PZ 0.20559 -0.10460 -0.20840 -0.14422 -0.06388 33 1D 0 0.05185 -0.02763 -0.05176 -0.03489 -0.00939 34 1D+1 -0.01471 0.00182 -0.00189 -0.00672 -0.00254 35 1D-1 -0.00289 0.00008 -0.01012 -0.00021 -0.01586 36 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 37 1D-2 0.00047 0.00047 0.01509 -0.01484 0.01172 38 12 O 1S 0.31765 0.03098 0.63193 -0.07069 0.41990 39 1PX 0.04865 0.05267 0.17324 -0.04221 -0.06523 40 1PY -0.10230 0.02504 0.02525 -0.06978 -0.07049 41 1PZ 0.11099 -0.00211 0.09470 -0.03231 0.02653 42 13 O 1S 0.47690 -0.21006 -0.35816 -0.24806 -0.06449 43 1PX 0.03153 0.00183 0.00814 0.01972 -0.00556 44 1PY -0.00285 0.00502 0.03232 -0.01370 0.02037 45 1PZ -0.27573 0.09663 0.13303 0.05799 0.00455 46 14 C 1S 0.22078 0.08678 -0.01500 0.45342 -0.10455 47 1PX -0.04335 0.08734 0.00321 0.09112 -0.03330 48 1PY 0.07363 0.02217 0.02647 0.01804 -0.02466 49 1PZ 0.04479 -0.00093 -0.02279 0.00230 -0.01043 50 15 H 1S 0.07418 0.03833 0.00241 0.19831 -0.03804 51 16 H 1S 0.08060 0.03206 -0.02511 0.19627 -0.03724 52 17 C 1S 0.15986 0.14884 0.36716 -0.17337 -0.25601 53 1PX -0.05354 0.05723 -0.13868 -0.00997 -0.20528 54 1PY -0.07907 -0.04145 -0.08331 -0.02403 -0.00153 55 1PZ -0.00716 -0.00311 -0.06331 -0.00163 -0.04574 56 18 H 1S 0.04354 0.05946 0.13822 -0.08630 -0.11706 57 19 H 1S 0.06374 0.05317 0.13148 -0.08095 -0.11097 6 7 8 9 10 O O O O O Eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 1 1 C 1S -0.30406 0.20384 -0.20001 -0.18957 -0.19935 2 1PX 0.04539 0.12799 0.01357 -0.14635 -0.07434 3 1PY -0.14217 -0.12150 -0.18576 0.18240 -0.14813 4 1PZ -0.00553 0.00974 -0.01328 -0.00667 -0.03113 5 2 C 1S -0.30928 -0.14329 -0.11099 0.32576 0.10953 6 1PX -0.13418 0.09428 -0.22512 -0.03827 -0.24277 7 1PY 0.01744 0.04459 -0.01659 0.17713 0.00781 8 1PZ -0.01982 0.02017 -0.03310 0.01076 -0.05331 9 3 C 1S 0.03941 -0.16116 0.23354 -0.15098 0.17309 10 1PX -0.12418 -0.18619 -0.04455 0.16048 0.14667 11 1PY -0.01209 0.16723 0.06145 0.30388 0.07642 12 1PZ -0.02033 -0.01275 0.01566 0.05688 -0.00947 13 4 C 1S 0.09537 -0.20256 -0.15154 -0.24704 -0.13560 14 1PX 0.15681 -0.17943 0.01739 0.10863 -0.12457 15 1PY -0.02399 -0.10225 0.20925 -0.26023 0.11072 16 1PZ 0.02590 -0.03971 0.03569 -0.00276 -0.04633 17 5 C 1S 0.35182 -0.09060 -0.01113 0.33025 -0.15382 18 1PX 0.04389 0.14615 0.23183 0.05532 0.21922 19 1PY 0.00385 -0.06532 0.01942 -0.17906 -0.00438 20 1PZ 0.00774 0.01799 0.04305 -0.00653 0.02356 21 6 C 1S 0.15406 0.27756 0.24143 -0.07823 0.20996 22 1PX -0.10784 0.12862 0.00812 -0.17035 0.08509 23 1PY -0.17456 0.04804 -0.11570 -0.22940 -0.11942 24 1PZ -0.03359 0.02524 -0.00837 -0.04838 -0.00198 25 7 H 1S -0.14873 0.12883 -0.12968 -0.11676 -0.17513 26 8 H 1S -0.13636 -0.03103 -0.07234 0.25041 0.03917 27 9 H 1S 0.15438 -0.00732 -0.02919 0.25348 -0.07620 28 10 H 1S 0.07435 0.17063 0.14995 -0.04160 0.18233 29 11 S 1S -0.23119 0.01717 0.36665 0.12661 -0.27000 30 1PX -0.10944 0.07918 0.05870 -0.00423 0.01588 31 1PY 0.01025 -0.18419 0.05592 -0.02318 -0.07841 32 1PZ 0.17816 -0.00170 -0.13376 -0.03988 -0.01460 33 1D 0 0.03622 -0.00863 -0.02629 -0.00559 0.00675 34 1D+1 0.01157 -0.00261 -0.00681 -0.00199 -0.00783 35 1D-1 0.01088 0.02524 -0.01425 -0.00083 -0.00016 36 1D+2 0.00787 0.02103 -0.01237 -0.00873 0.00272 37 1D-2 0.01018 -0.02357 0.00515 -0.00659 -0.01475 38 12 O 1S -0.05572 -0.26186 -0.17245 0.02043 0.22708 39 1PX 0.13402 0.17673 -0.12975 -0.05776 -0.00486 40 1PY 0.18874 0.14534 -0.27954 -0.01298 0.07392 41 1PZ 0.02176 0.01941 0.03768 0.00464 -0.16500 42 13 O 1S 0.29074 -0.06051 -0.34088 -0.09743 0.30248 43 1PX -0.02055 0.02327 0.01834 -0.00439 -0.00855 44 1PY 0.00573 -0.03949 0.01433 -0.01011 -0.03442 45 1PZ -0.00462 0.00244 -0.09488 -0.03717 0.17970 46 14 C 1S -0.26769 0.31418 -0.13782 0.06765 0.23355 47 1PX 0.10374 -0.08410 -0.19905 -0.10284 -0.03271 48 1PY -0.01929 -0.06455 0.11169 -0.13229 -0.14149 49 1PZ 0.02039 -0.02001 0.01179 -0.01810 -0.11058 50 15 H 1S -0.13197 0.16029 -0.07216 0.05890 0.19157 51 16 H 1S -0.10375 0.16850 -0.11298 0.09993 0.15518 52 17 C 1S 0.26708 0.36172 0.00265 0.05394 -0.19460 53 1PX -0.02460 0.00780 0.20653 0.02025 0.03710 54 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 55 1PZ -0.01281 0.00915 0.09365 0.02363 -0.12233 56 18 H 1S 0.12787 0.19484 -0.03883 0.07556 -0.08692 57 19 H 1S 0.11726 0.17864 0.01138 0.06189 -0.18263 11 12 13 14 15 O O O O O Eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.05376 -0.01526 -0.08222 -0.14434 0.08692 2 1PX -0.27344 0.05002 -0.25903 0.05895 0.13632 3 1PY -0.09298 0.24802 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0.98389 25 7 H 1S 0.85082 26 8 H 1S 0.85236 27 9 H 1S 0.84794 28 10 H 1S 0.85440 29 11 S 1S 1.83092 30 1PX 1.04361 31 1PY 0.76799 32 1PZ 0.78724 33 1D 0 0.08238 34 1D+1 0.10890 35 1D-1 0.10135 36 1D+2 0.02244 37 1D-2 0.03930 38 12 O 1S 1.86818 39 1PX 1.47905 40 1PY 1.52062 41 1PZ 1.70439 42 13 O 1S 1.88527 43 1PX 1.77376 44 1PY 1.70570 45 1PZ 1.32686 46 14 C 1S 1.13369 47 1PX 1.11262 48 1PY 1.16916 49 1PZ 1.19151 50 15 H 1S 0.80515 51 16 H 1S 0.80710 52 17 C 1S 1.09745 53 1PX 0.82955 54 1PY 0.99120 55 1PZ 1.10128 56 18 H 1S 0.84477 57 19 H 1S 0.85289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158012 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092754 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896930 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201288 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119034 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852356 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854405 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.784116 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572234 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691590 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606978 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805152 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807098 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.019477 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844766 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852890 Mulliken charges: 1 1 C -0.158012 2 C -0.142168 3 C -0.092754 4 C 0.103070 5 C -0.201288 6 C -0.119034 7 H 0.149182 8 H 0.147644 9 H 0.152065 10 H 0.145595 11 S 1.215884 12 O -0.572234 13 O -0.691590 14 C -0.606978 15 H 0.194848 16 H 0.192902 17 C -0.019477 18 H 0.155234 19 H 0.147110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008830 2 C 0.005476 3 C -0.092754 4 C 0.103070 5 C -0.049223 6 C 0.026561 11 S 1.215884 12 O -0.572234 13 O -0.691590 14 C -0.219228 17 C 0.282867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4422 Y= -0.9274 Z= -2.6642 Tot= 3.1683 N-N= 3.431234484502D+02 E-N=-6.145779785228D+02 KE=-3.440769167371D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938731 2 O -1.103574 -1.088997 3 O -1.065811 -0.917319 4 O -1.003195 -0.996262 5 O -0.980778 -0.942756 6 O -0.920395 -0.884438 7 O -0.861070 -0.837724 8 O -0.810155 -0.726946 9 O -0.785168 -0.775381 10 O -0.706046 -0.673638 11 O -0.649435 -0.581850 12 O -0.616400 -0.549609 13 O -0.590189 -0.545407 14 O -0.587719 -0.554706 15 O -0.572347 -0.572010 16 O -0.545467 -0.494894 17 O -0.535344 -0.463339 18 O -0.526526 -0.505352 19 O -0.515157 -0.451710 20 O -0.487797 -0.437053 21 O -0.474578 -0.430442 22 O -0.468024 -0.415080 23 O -0.450905 -0.407469 24 O -0.445708 -0.378484 25 O -0.409661 -0.292056 26 O -0.396658 -0.290022 27 O -0.359012 -0.392933 28 O -0.348010 -0.387054 29 O -0.328906 -0.272183 30 V 0.004053 -0.286047 31 V 0.005500 -0.279952 32 V 0.010261 -0.112222 33 V 0.026745 -0.144372 34 V 0.049450 -0.127088 35 V 0.090081 -0.244027 36 V 0.111623 -0.130464 37 V 0.123307 -0.211517 38 V 0.137213 -0.203392 39 V 0.161653 -0.226206 40 V 0.170560 -0.208459 41 V 0.174441 -0.172416 42 V 0.178261 -0.223513 43 V 0.180069 -0.225854 44 V 0.185533 -0.201710 45 V 0.192956 -0.249393 46 V 0.200423 -0.249355 47 V 0.202210 -0.236712 48 V 0.206750 -0.196387 49 V 0.209258 -0.238111 50 V 0.210840 -0.180769 51 V 0.216918 -0.144840 52 V 0.220325 -0.229987 53 V 0.222541 -0.228576 54 V 0.226302 -0.190803 55 V 0.228711 -0.123000 56 V 0.233952 -0.106311 57 V 0.266728 -0.032245 Total kinetic energy from orbitals=-3.440769167371D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C8H8O2S1|AC4515|09-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-3.0801101728,0.2444877099,-0.37 96227256|C,-2.0078828831,1.1290431673,-0.4795287681|C,-0.7300278303,0. 7677907118,-0.0166991766|C,-0.5321504417,-0.5026593747,0.5493166991|C, -1.6221602432,-1.3901543027,0.644285268|C,-2.8848487882,-1.0217467036, 0.1845300918|H,-4.0645403632,0.5356119818,-0.7408173687|H,-2.162672956 ,2.1120047576,-0.9240493084|H,-1.4761310408,-2.3773948656,1.0797009928 |H,-3.7181881315,-1.7181799107,0.2620041657|S,2.207569491,-0.064372472 2,0.3767671362|O,1.5705326589,1.4925293383,0.5106157279|O,2.3074764373 ,-0.4394120217,-1.0348830267|C,0.7833191374,-0.9555092376,1.0840328684 |H,0.810428018,-0.8063107509,2.1832200083|H,0.9265219827,-2.0414619168 ,0.9159852623|C,0.3670575709,1.7820213741,-0.1996641563|H,0.0848088726 ,2.7748054347,0.2117688425|H,0.623730682,1.888563081,-1.2763185326||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=3.849e-009|RMSF=2. 483e-005|Dipole=-0.5965049,-0.0792756,1.0916567|PG=C01 [X(C8H8O2S1)]|| @ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 11:41:47 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: "H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0801101728,0.2444877099,-0.3796227256 C,0,-2.0078828831,1.1290431673,-0.4795287681 C,0,-0.7300278303,0.7677907118,-0.0166991766 C,0,-0.5321504417,-0.5026593747,0.5493166991 C,0,-1.6221602432,-1.3901543027,0.644285268 C,0,-2.8848487882,-1.0217467036,0.1845300918 H,0,-4.0645403632,0.5356119818,-0.7408173687 H,0,-2.162672956,2.1120047576,-0.9240493084 H,0,-1.4761310408,-2.3773948656,1.0797009928 H,0,-3.7181881315,-1.7181799107,0.2620041657 S,0,2.207569491,-0.0643724722,0.3767671362 O,0,1.5705326589,1.4925293383,0.5106157279 O,0,2.3074764373,-0.4394120217,-1.0348830267 C,0,0.7833191374,-0.9555092376,1.0840328684 H,0,0.810428018,-0.8063107509,2.1832200083 H,0,0.9265219827,-2.0414619168,0.9159852623 C,0,0.3670575709,1.7820213741,-0.1996641563 H,0,0.0848088726,2.7748054347,0.2117688425 H,0,0.623730682,1.888563081,-1.2763185326 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4063 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.5052 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4088 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3934 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6875 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.464 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.8229 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.4271 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1096 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1082 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1111 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1119 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7157 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1587 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1254 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8297 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.5013 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6689 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5316 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 116.6918 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 123.756 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2008 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 122.9312 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 117.8579 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8195 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.6281 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5522 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9024 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0316 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0659 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 109.7906 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 97.1983 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 107.5898 calculate D2E/DX2 analytically ! ! A22 A(11,12,17) 117.7762 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 113.6947 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 109.6396 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 110.9401 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 107.4296 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 108.6182 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 106.1904 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 114.6738 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 111.8324 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 110.5177 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 102.191 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 107.8596 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 109.3637 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1883 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.6839 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9654 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1625 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0896 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7899 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.936 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0565 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.209 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 178.6219 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.6629 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -1.25 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1302 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -178.9534 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -178.4247 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 2.7521 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 168.1892 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) 52.4427 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) -69.651 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -13.4717 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) -129.2182 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) 108.688 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0345 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.8616 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 178.9174 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -1.2556 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) -23.1204 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 97.1397 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -145.8888 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) 158.0414 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -81.6984 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 35.2731 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0137 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.8658 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.8409 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0386 calculate D2E/DX2 analytically ! ! D37 D(13,11,12,17) 50.6225 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) -61.0419 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) 45.6205 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) -75.8787 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 169.6552 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,4) -67.8359 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,15) 170.6648 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,16) 56.1987 calculate D2E/DX2 analytically ! ! D45 D(11,12,17,3) 48.6265 calculate D2E/DX2 analytically ! ! D46 D(11,12,17,18) 169.8213 calculate D2E/DX2 analytically ! ! D47 D(11,12,17,19) -74.9648 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 -3.080110 0.244488 -0.379623 2 6 0 -2.007883 1.129043 -0.479529 3 6 0 -0.730028 0.767791 -0.016699 4 6 0 -0.532150 -0.502659 0.549317 5 6 0 -1.622160 -1.390154 0.644285 6 6 0 -2.884849 -1.021747 0.184530 7 1 0 -4.064540 0.535612 -0.740817 8 1 0 -2.162673 2.112005 -0.924049 9 1 0 -1.476131 -2.377395 1.079701 10 1 0 -3.718188 -1.718180 0.262004 11 16 0 2.207569 -0.064372 0.376767 12 8 0 1.570533 1.492529 0.510616 13 8 0 2.307476 -0.439412 -1.034883 14 6 0 0.783319 -0.955509 1.084033 15 1 0 0.810428 -0.806311 2.183220 16 1 0 0.926522 -2.041462 0.915985 17 6 0 0.367058 1.782021 -0.199664 18 1 0 0.084809 2.774805 0.211769 19 1 0 0.623731 1.888563 -1.276319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393589 0.000000 3 C 2.434840 1.406282 0.000000 4 C 2.813051 2.428737 1.404839 0.000000 5 C 2.417863 2.785336 2.426835 1.408825 0.000000 6 C 1.399909 2.415769 2.808236 2.436742 1.393370 7 H 1.088264 2.156449 3.420121 3.901312 3.404748 8 H 2.150747 1.089850 2.163947 3.415535 3.875170 9 H 3.402447 3.874153 3.413350 2.164957 1.088832 10 H 2.161225 3.403189 3.897028 3.422116 2.155707 11 S 5.350428 4.464025 3.078439 2.779916 4.061538 12 O 4.896796 3.730625 2.468985 2.898888 4.303606 13 O 5.470208 4.625018 3.423517 3.252256 4.377849 14 C 4.302135 3.818493 2.543933 1.490454 2.483672 15 H 4.775838 4.333440 3.112948 2.136437 2.937121 16 H 4.791374 4.539856 3.392043 2.151763 2.644580 17 C 3.778804 2.478921 1.505236 2.566966 3.838221 18 H 4.094993 2.750597 2.178133 3.352067 4.521914 19 H 4.150360 2.852566 2.162275 3.222879 4.413925 6 7 8 9 10 6 C 0.000000 7 H 2.161783 0.000000 8 H 3.401600 2.477032 0.000000 9 H 2.150255 4.301135 4.963977 0.000000 10 H 1.088796 2.491022 4.300775 2.475886 0.000000 11 S 5.185195 6.399089 5.052500 4.406114 6.153280 12 O 5.126240 5.851139 4.047078 4.958057 6.192013 13 O 5.365289 6.452887 5.148228 4.747939 6.294902 14 C 3.777426 5.390293 4.703287 2.669624 4.639069 15 H 4.206690 5.840896 5.197212 2.985701 5.003093 16 H 4.012654 5.856365 5.493645 2.431542 4.701652 17 C 4.310872 4.635239 2.652010 4.725977 5.399424 18 H 4.820105 4.810250 2.603951 5.452982 5.886614 19 H 4.786869 4.908882 2.817457 5.306472 5.850409 11 12 13 14 15 11 S 0.000000 12 O 1.687505 0.000000 13 O 1.464033 2.581482 0.000000 14 C 1.822865 2.634655 2.660680 0.000000 15 H 2.401197 2.942793 3.568187 1.109598 0.000000 16 H 2.416758 3.614992 2.877410 1.108170 1.773404 17 C 2.670005 1.427114 3.065548 3.052085 3.546009 18 H 3.548840 1.985174 4.101900 3.894099 4.151811 19 H 3.009185 2.060682 2.883186 3.699388 4.389261 16 17 18 19 16 H 0.000000 17 C 4.022027 0.000000 18 H 4.939720 1.111108 0.000000 19 H 4.510319 1.111943 1.813909 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 3.059480 0.528737 0.272296 2 6 0 1.917707 1.319830 0.159966 3 6 0 0.662681 0.741129 -0.100120 4 6 0 0.559196 -0.652487 -0.243986 5 6 0 1.719083 -1.443549 -0.127060 6 6 0 2.958288 -0.860115 0.128784 7 1 0 4.025346 0.988146 0.473203 8 1 0 1.999660 2.400224 0.277451 9 1 0 1.646506 -2.524576 -0.235077 10 1 0 3.846465 -1.483402 0.218957 11 16 0 -2.201745 -0.385898 -0.059410 12 8 0 -1.707425 1.098153 -0.692587 13 8 0 -2.225245 -0.317845 1.402851 14 6 0 -0.727491 -1.342887 -0.542717 15 1 0 -0.801179 -1.539203 -1.632322 16 1 0 -0.770151 -2.332973 -0.046785 17 6 0 -0.512616 1.678872 -0.171190 18 1 0 -0.330831 2.516390 -0.878352 19 1 0 -0.744504 2.090127 0.835544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489186 0.7369163 0.6156195 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.781579021645 0.999167514578 0.514564757816 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.623941306853 2.494116417027 0.302291445184 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 1.252286517118 1.400531171365 -0.189199235764 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.056727144956 -1.233021853773 -0.461066226570 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.248595522299 -2.727911963701 -0.240109264906 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.590354538459 -1.625382172101 0.243366239310 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 7.606801061906 1.867325384232 0.894224839524 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.778809308481 4.535766662978 0.524306983876 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.111445024419 -4.770757707464 -0.444231564770 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.268765915363 -2.803223325097 0.413768154707 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 S11 Shell 11 SPD 6 bf 29 - 37 -4.160695640073 -0.729242346346 -0.112269051857 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 O12 Shell 12 SP 6 bf 38 - 41 -3.226564705637 2.075208491138 -1.308799725252 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 O13 Shell 13 SP 6 bf 42 - 45 -4.205103972045 -0.600639813685 2.651004732528 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 -1.374758251037 -2.537687759035 -1.025587330186 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 -1.514008394021 -2.908672275497 -3.084640883845 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.455374288689 -4.408680175251 -0.088410772882 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 -0.968704132648 3.172607540239 -0.323503004315 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 -0.625179403492 4.755288792263 -1.659845202212 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.406909567209 3.949767398146 1.578948933699 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 343.1234484502 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: "H:\3rd year\Transition States\Ex 3\DA-endo\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081847058E-01 A.U. after 2 cycles NFock= 1 Conv=0.77D-09 -V/T= 0.9977 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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10357 -1.06581 -1.00319 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00319 -0.98078 1 1 C 1S 0.02333 0.33004 -0.15136 -0.27938 0.21819 2 1PX -0.01520 -0.11703 0.02937 0.05481 0.04731 3 1PY -0.00478 -0.05083 0.03496 -0.03727 -0.14182 4 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00564 5 2 C 1S 0.04280 0.35052 -0.06842 -0.31485 -0.17528 6 1PX -0.02223 -0.02264 -0.05806 -0.03069 0.18253 7 1PY -0.01753 -0.12443 0.04705 0.02036 -0.03974 8 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02527 9 3 C 1S 0.13481 0.37696 0.08395 -0.08717 -0.40046 10 1PX -0.04686 0.08877 -0.12519 -0.08307 0.03689 11 1PY -0.02767 -0.06022 0.06364 -0.18454 -0.07268 12 1PZ -0.00421 0.00775 -0.01766 -0.03345 -0.00509 13 4 C 1S 0.15952 0.36005 -0.04324 0.37756 -0.14113 14 1PX -0.05298 0.10720 -0.06752 -0.08010 0.09554 15 1PY 0.01736 0.05702 0.05009 -0.14395 -0.13095 16 1PZ 0.00123 0.01812 -0.01157 -0.03324 0.00311 17 5 C 1S 0.05639 0.33992 -0.14654 0.22393 0.23062 18 1PX -0.02785 0.00073 -0.02544 -0.14499 0.14621 19 1PY 0.02135 0.12817 -0.03649 -0.00817 0.01163 20 1PZ -0.00119 0.01069 -0.00839 -0.02595 0.02452 21 6 C 1S 0.02550 0.32917 -0.16873 -0.08305 0.39497 22 1PX -0.01645 -0.10608 0.03763 -0.05663 -0.02482 23 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01219 24 1PZ -0.00192 -0.01117 0.00358 -0.01930 -0.00330 25 7 H 1S 0.00438 0.09410 -0.04933 -0.11146 0.08984 26 8 H 1S 0.01293 0.10546 -0.00931 -0.13634 -0.09347 27 9 H 1S 0.01986 0.09968 -0.04913 0.11595 0.09272 28 10 H 1S 0.00508 0.09404 -0.05571 -0.03071 0.16654 29 11 S 1S 0.57487 -0.13889 -0.09923 0.05088 0.06379 30 1PX 0.13584 0.02081 0.06349 0.10848 -0.00647 31 1PY 0.07384 -0.00686 0.12788 -0.07549 0.11851 32 1PZ 0.20559 -0.10460 -0.20840 -0.14422 -0.06388 33 1D 0 0.05185 -0.02763 -0.05176 -0.03489 -0.00939 34 1D+1 -0.01471 0.00182 -0.00189 -0.00672 -0.00254 35 1D-1 -0.00289 0.00008 -0.01012 -0.00021 -0.01586 36 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 37 1D-2 0.00047 0.00047 0.01509 -0.01484 0.01172 38 12 O 1S 0.31765 0.03098 0.63193 -0.07069 0.41990 39 1PX 0.04865 0.05267 0.17324 -0.04221 -0.06523 40 1PY -0.10230 0.02504 0.02525 -0.06978 -0.07049 41 1PZ 0.11099 -0.00211 0.09470 -0.03231 0.02653 42 13 O 1S 0.47690 -0.21006 -0.35816 -0.24806 -0.06449 43 1PX 0.03153 0.00183 0.00814 0.01972 -0.00556 44 1PY -0.00285 0.00502 0.03232 -0.01370 0.02037 45 1PZ -0.27573 0.09663 0.13303 0.05799 0.00455 46 14 C 1S 0.22078 0.08678 -0.01500 0.45342 -0.10455 47 1PX -0.04335 0.08734 0.00321 0.09112 -0.03330 48 1PY 0.07363 0.02217 0.02647 0.01804 -0.02466 49 1PZ 0.04479 -0.00093 -0.02279 0.00230 -0.01043 50 15 H 1S 0.07418 0.03833 0.00241 0.19831 -0.03804 51 16 H 1S 0.08060 0.03206 -0.02511 0.19627 -0.03724 52 17 C 1S 0.15986 0.14884 0.36716 -0.17337 -0.25601 53 1PX -0.05354 0.05723 -0.13868 -0.00997 -0.20528 54 1PY -0.07907 -0.04145 -0.08331 -0.02403 -0.00153 55 1PZ -0.00716 -0.00311 -0.06331 -0.00163 -0.04574 56 18 H 1S 0.04354 0.05946 0.13822 -0.08630 -0.11706 57 19 H 1S 0.06374 0.05317 0.13148 -0.08095 -0.11097 6 7 8 9 10 O O O O O Eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 1 1 C 1S -0.30406 0.20384 -0.20001 -0.18957 -0.19935 2 1PX 0.04539 0.12799 0.01357 -0.14635 -0.07434 3 1PY -0.14217 -0.12150 -0.18576 0.18240 -0.14813 4 1PZ -0.00553 0.00974 -0.01328 -0.00667 -0.03113 5 2 C 1S -0.30928 -0.14329 -0.11099 0.32576 0.10953 6 1PX -0.13418 0.09428 -0.22512 -0.03827 -0.24277 7 1PY 0.01744 0.04459 -0.01659 0.17713 0.00781 8 1PZ -0.01982 0.02017 -0.03310 0.01076 -0.05331 9 3 C 1S 0.03941 -0.16116 0.23354 -0.15098 0.17309 10 1PX -0.12418 -0.18619 -0.04455 0.16048 0.14667 11 1PY -0.01209 0.16723 0.06145 0.30388 0.07642 12 1PZ -0.02033 -0.01275 0.01566 0.05688 -0.00947 13 4 C 1S 0.09537 -0.20256 -0.15154 -0.24704 -0.13560 14 1PX 0.15681 -0.17943 0.01739 0.10863 -0.12457 15 1PY -0.02399 -0.10225 0.20925 -0.26023 0.11072 16 1PZ 0.02590 -0.03971 0.03569 -0.00276 -0.04633 17 5 C 1S 0.35182 -0.09060 -0.01113 0.33025 -0.15382 18 1PX 0.04389 0.14615 0.23183 0.05532 0.21922 19 1PY 0.00385 -0.06532 0.01942 -0.17906 -0.00438 20 1PZ 0.00774 0.01799 0.04305 -0.00653 0.02356 21 6 C 1S 0.15406 0.27756 0.24143 -0.07823 0.20996 22 1PX -0.10784 0.12862 0.00812 -0.17035 0.08509 23 1PY -0.17456 0.04804 -0.11570 -0.22940 -0.11942 24 1PZ -0.03359 0.02524 -0.00837 -0.04838 -0.00198 25 7 H 1S -0.14873 0.12883 -0.12968 -0.11676 -0.17513 26 8 H 1S -0.13636 -0.03103 -0.07234 0.25041 0.03917 27 9 H 1S 0.15438 -0.00732 -0.02919 0.25348 -0.07620 28 10 H 1S 0.07435 0.17063 0.14995 -0.04160 0.18233 29 11 S 1S -0.23119 0.01717 0.36665 0.12661 -0.27000 30 1PX -0.10944 0.07918 0.05870 -0.00423 0.01588 31 1PY 0.01025 -0.18419 0.05592 -0.02318 -0.07841 32 1PZ 0.17816 -0.00170 -0.13376 -0.03988 -0.01460 33 1D 0 0.03622 -0.00863 -0.02629 -0.00559 0.00675 34 1D+1 0.01157 -0.00261 -0.00681 -0.00199 -0.00783 35 1D-1 0.01088 0.02524 -0.01425 -0.00083 -0.00016 36 1D+2 0.00787 0.02103 -0.01237 -0.00873 0.00272 37 1D-2 0.01018 -0.02357 0.00515 -0.00659 -0.01475 38 12 O 1S -0.05572 -0.26186 -0.17245 0.02043 0.22708 39 1PX 0.13402 0.17673 -0.12975 -0.05776 -0.00486 40 1PY 0.18874 0.14534 -0.27954 -0.01298 0.07392 41 1PZ 0.02176 0.01941 0.03768 0.00464 -0.16500 42 13 O 1S 0.29074 -0.06051 -0.34088 -0.09743 0.30248 43 1PX -0.02055 0.02327 0.01834 -0.00439 -0.00855 44 1PY 0.00573 -0.03949 0.01433 -0.01011 -0.03442 45 1PZ -0.00462 0.00244 -0.09488 -0.03717 0.17970 46 14 C 1S -0.26769 0.31418 -0.13782 0.06765 0.23355 47 1PX 0.10374 -0.08410 -0.19905 -0.10284 -0.03271 48 1PY -0.01929 -0.06455 0.11169 -0.13229 -0.14149 49 1PZ 0.02039 -0.02001 0.01179 -0.01810 -0.11058 50 15 H 1S -0.13197 0.16029 -0.07216 0.05890 0.19157 51 16 H 1S -0.10375 0.16850 -0.11298 0.09993 0.15518 52 17 C 1S 0.26708 0.36172 0.00265 0.05394 -0.19460 53 1PX -0.02460 0.00780 0.20653 0.02025 0.03710 54 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 55 1PZ -0.01281 0.00915 0.09365 0.02363 -0.12233 56 18 H 1S 0.12787 0.19484 -0.03883 0.07556 -0.08692 57 19 H 1S 0.11726 0.17864 0.01138 0.06189 -0.18263 11 12 13 14 15 O O O O O Eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.05376 -0.01526 -0.08222 -0.14434 0.08692 2 1PX -0.27344 0.05002 -0.25903 0.05895 0.13632 3 1PY -0.09298 0.24802 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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 0.80710 52 17 C 1S 0.00000 1.09745 53 1PX 0.00000 0.00000 0.82955 54 1PY 0.00000 0.00000 0.00000 0.99120 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10128 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 0.84477 57 19 H 1S 0.00000 0.85289 Gross orbital populations: 1 1 1 C 1S 1.10439 2 1PX 1.04546 3 1PY 0.99291 4 1PZ 1.01526 5 2 C 1S 1.10518 6 1PX 0.97016 7 1PY 1.06471 8 1PZ 1.00211 9 3 C 1S 1.10259 10 1PX 0.97858 11 1PY 0.98096 12 1PZ 1.03063 13 4 C 1S 1.07825 14 1PX 0.91968 15 1PY 0.93782 16 1PZ 0.96117 17 5 C 1S 1.10919 18 1PX 0.98328 19 1PY 1.07185 20 1PZ 1.03697 21 6 C 1S 1.10460 22 1PX 1.02899 23 1PY 1.00156 24 1PZ 0.98389 25 7 H 1S 0.85082 26 8 H 1S 0.85236 27 9 H 1S 0.84794 28 10 H 1S 0.85440 29 11 S 1S 1.83092 30 1PX 1.04361 31 1PY 0.76799 32 1PZ 0.78724 33 1D 0 0.08238 34 1D+1 0.10890 35 1D-1 0.10135 36 1D+2 0.02244 37 1D-2 0.03930 38 12 O 1S 1.86818 39 1PX 1.47905 40 1PY 1.52062 41 1PZ 1.70439 42 13 O 1S 1.88527 43 1PX 1.77376 44 1PY 1.70570 45 1PZ 1.32686 46 14 C 1S 1.13369 47 1PX 1.11262 48 1PY 1.16916 49 1PZ 1.19151 50 15 H 1S 0.80515 51 16 H 1S 0.80710 52 17 C 1S 1.09745 53 1PX 0.82955 54 1PY 0.99120 55 1PZ 1.10128 56 18 H 1S 0.84477 57 19 H 1S 0.85289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158012 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092754 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896930 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201288 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119034 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852356 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854405 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.784116 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572234 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691590 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606978 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805152 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807098 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.019477 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844766 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852890 Mulliken charges: 1 1 C -0.158012 2 C -0.142168 3 C -0.092754 4 C 0.103070 5 C -0.201288 6 C -0.119034 7 H 0.149182 8 H 0.147644 9 H 0.152065 10 H 0.145595 11 S 1.215884 12 O -0.572234 13 O -0.691590 14 C -0.606978 15 H 0.194848 16 H 0.192902 17 C -0.019477 18 H 0.155234 19 H 0.147110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008830 2 C 0.005476 3 C -0.092754 4 C 0.103070 5 C -0.049223 6 C 0.026561 11 S 1.215884 12 O -0.572234 13 O -0.691590 14 C -0.219228 17 C 0.282867 APT charges: 1 1 C -0.241833 2 C -0.124430 3 C -0.109760 4 C 0.192380 5 C -0.242757 6 C -0.133486 7 H 0.188373 8 H 0.170479 9 H 0.178506 10 H 0.180702 11 S 1.564293 12 O -0.781057 13 O -0.775167 14 C -0.813886 15 H 0.200805 16 H 0.217877 17 C 0.083820 18 H 0.131760 19 H 0.113396 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053460 2 C 0.046049 3 C -0.109760 4 C 0.192380 5 C -0.064251 6 C 0.047216 11 S 1.564293 12 O -0.781057 13 O -0.775167 14 C -0.395203 17 C 0.328976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4422 Y= -0.9274 Z= -2.6642 Tot= 3.1683 N-N= 3.431234484502D+02 E-N=-6.145779785283D+02 KE=-3.440769167314D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938731 2 O -1.103574 -1.088997 3 O -1.065811 -0.917319 4 O -1.003195 -0.996262 5 O -0.980778 -0.942756 6 O -0.920395 -0.884438 7 O -0.861070 -0.837724 8 O -0.810155 -0.726946 9 O -0.785168 -0.775381 10 O -0.706046 -0.673638 11 O -0.649435 -0.581850 12 O -0.616400 -0.549609 13 O -0.590189 -0.545407 14 O -0.587719 -0.554706 15 O -0.572347 -0.572010 16 O -0.545467 -0.494894 17 O -0.535344 -0.463339 18 O -0.526526 -0.505352 19 O -0.515157 -0.451710 20 O -0.487797 -0.437053 21 O -0.474578 -0.430442 22 O -0.468024 -0.415080 23 O -0.450905 -0.407469 24 O -0.445708 -0.378484 25 O -0.409661 -0.292056 26 O -0.396658 -0.290022 27 O -0.359012 -0.392933 28 O -0.348010 -0.387054 29 O -0.328906 -0.272183 30 V 0.004053 -0.286047 31 V 0.005500 -0.279952 32 V 0.010261 -0.112222 33 V 0.026745 -0.144372 34 V 0.049450 -0.127088 35 V 0.090081 -0.244027 36 V 0.111623 -0.130464 37 V 0.123307 -0.211517 38 V 0.137213 -0.203392 39 V 0.161653 -0.226206 40 V 0.170560 -0.208459 41 V 0.174441 -0.172416 42 V 0.178261 -0.223513 43 V 0.180069 -0.225854 44 V 0.185533 -0.201710 45 V 0.192956 -0.249393 46 V 0.200423 -0.249355 47 V 0.202210 -0.236712 48 V 0.206750 -0.196387 49 V 0.209258 -0.238111 50 V 0.210840 -0.180769 51 V 0.216918 -0.144840 52 V 0.220325 -0.229987 53 V 0.222541 -0.228576 54 V 0.226302 -0.190803 55 V 0.228711 -0.123000 56 V 0.233952 -0.106311 57 V 0.266728 -0.032245 Total kinetic energy from orbitals=-3.440769167314D+01 Exact polarizability: 119.842 -0.605 102.520 1.172 0.691 50.096 Approx polarizability: 87.922 0.831 93.837 2.989 0.626 44.300 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 --- -0.4918 -0.0971 -0.0838 1.0852 1.3320 2.9380 Low frequencies --- 28.0514 97.3076 141.4315 Diagonal vibrational polarizability: 183.2695475 48.6049049 58.5042133 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 -- 28.0508 97.3075 141.4315 Red. masses -- 4.1177 5.3544 2.9739 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6999 9.0415 11.4339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.14 -0.06 0.00 0.14 -0.02 0.01 -0.09 2 6 -0.04 -0.01 0.03 -0.09 -0.03 0.24 -0.02 0.01 -0.09 3 6 -0.02 0.01 -0.09 -0.05 -0.04 0.08 -0.03 -0.01 0.02 4 6 -0.03 0.01 -0.09 -0.01 -0.03 -0.05 -0.03 -0.01 0.03 5 6 -0.05 -0.01 0.02 0.04 0.01 -0.22 -0.04 -0.02 0.11 6 6 -0.07 -0.03 0.13 0.01 0.02 -0.14 -0.04 0.00 0.07 7 1 -0.07 -0.04 0.22 -0.09 0.00 0.27 0.00 0.02 -0.19 8 1 -0.03 -0.01 0.03 -0.14 -0.05 0.42 -0.01 0.02 -0.18 9 1 -0.06 -0.01 0.02 0.09 0.02 -0.41 -0.05 -0.03 0.20 10 1 -0.09 -0.04 0.22 0.05 0.05 -0.29 -0.05 -0.01 0.14 11 16 0.03 0.00 0.08 0.01 -0.02 0.03 0.01 -0.02 -0.03 12 8 -0.08 0.01 0.02 0.03 -0.10 -0.19 0.02 -0.01 -0.06 13 8 0.25 -0.06 0.08 0.14 0.29 0.03 0.18 0.11 -0.03 14 6 -0.02 0.06 -0.21 -0.01 -0.07 0.06 -0.01 0.01 -0.11 15 1 -0.07 0.31 -0.25 -0.07 -0.17 0.08 0.04 0.16 -0.14 16 1 -0.01 -0.05 -0.43 0.02 -0.02 0.16 -0.03 -0.06 -0.25 17 6 0.00 0.04 -0.19 -0.06 -0.05 -0.01 -0.08 -0.05 0.22 18 1 -0.01 -0.11 -0.37 0.00 -0.03 0.04 -0.10 0.19 0.50 19 1 0.09 0.24 -0.26 -0.20 -0.10 -0.02 -0.17 -0.39 0.34 4 5 6 A A A Frequencies -- 225.5653 254.8555 294.4439 Red. masses -- 3.1011 3.3822 7.3309 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3684 3.3201 19.5525 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.15 -0.06 0.01 0.01 -0.02 0.07 -0.02 2 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 3 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 4 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 5 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 6 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 7 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 8 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 9 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 10 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 11 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 12 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 13 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 14 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 15 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 16 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 17 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 18 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.09 -0.23 -0.21 19 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 7 8 9 A A A Frequencies -- 339.0021 393.0356 410.0869 Red. masses -- 5.8884 9.0078 2.4849 Frc consts -- 0.3987 0.8198 0.2462 IR Inten -- 20.3616 26.3174 12.1363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 0.01 -0.20 0.05 -0.11 -0.03 0.00 0.03 2 6 -0.11 -0.02 -0.02 -0.20 0.03 0.02 0.00 0.01 -0.15 3 6 -0.01 -0.21 -0.03 -0.12 -0.04 0.00 -0.05 -0.03 0.20 4 6 0.03 -0.22 -0.02 -0.09 -0.05 -0.13 -0.03 -0.03 0.18 5 6 0.15 -0.05 0.01 -0.13 -0.05 0.00 0.02 0.00 -0.16 6 6 0.09 0.14 0.02 -0.19 0.04 0.02 -0.02 0.00 0.06 7 1 -0.08 0.26 0.02 -0.18 0.07 -0.24 -0.03 0.01 0.05 8 1 -0.28 -0.01 -0.05 -0.25 0.03 0.11 0.06 0.05 -0.54 9 1 0.32 -0.06 0.03 -0.10 -0.06 0.08 0.09 0.04 -0.55 10 1 0.16 0.24 0.04 -0.17 0.08 0.13 -0.02 0.00 0.12 11 16 -0.07 0.19 0.06 0.31 -0.01 0.07 0.01 0.00 -0.01 12 8 0.10 0.02 -0.16 0.25 0.01 0.01 0.02 0.00 0.00 13 8 -0.02 -0.16 0.08 -0.22 0.02 0.04 0.01 0.00 -0.01 14 6 -0.10 0.00 -0.05 0.02 -0.20 -0.10 0.00 0.00 0.00 15 1 -0.18 0.19 -0.08 -0.12 -0.14 -0.10 0.11 0.19 -0.05 16 1 -0.26 -0.04 -0.18 0.07 -0.24 -0.19 -0.06 -0.08 -0.18 17 6 0.07 -0.13 0.01 0.09 0.17 0.05 0.01 0.02 0.00 18 1 0.20 -0.02 0.18 0.16 0.14 0.03 0.12 -0.14 -0.17 19 1 0.04 -0.27 0.07 0.09 0.24 0.01 -0.05 0.26 -0.12 10 11 12 A A A Frequencies -- 437.0804 454.8378 568.7209 Red. masses -- 6.2515 2.6999 6.2561 Frc consts -- 0.7037 0.3291 1.1922 IR Inten -- 21.6889 1.4223 1.5905 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 -0.07 -0.05 0.02 0.19 -0.25 0.03 -0.08 2 6 0.07 0.07 0.06 0.01 0.04 -0.09 -0.04 0.29 0.06 3 6 0.11 -0.05 0.06 0.04 0.00 -0.12 0.14 -0.01 -0.03 4 6 -0.14 -0.02 -0.12 -0.06 -0.02 0.12 0.18 0.00 0.05 5 6 -0.08 0.10 -0.03 -0.06 -0.01 0.08 -0.03 -0.31 -0.07 6 6 -0.11 0.14 0.08 -0.02 0.05 -0.19 -0.22 -0.02 0.00 7 1 0.15 0.09 -0.24 -0.10 -0.04 0.56 -0.14 -0.14 -0.14 8 1 -0.05 0.07 0.13 0.00 0.06 -0.23 -0.06 0.26 0.17 9 1 0.02 0.09 -0.02 -0.04 -0.02 0.19 -0.05 -0.28 -0.11 10 1 -0.17 0.06 0.25 0.04 0.08 -0.57 -0.09 0.17 0.13 11 16 -0.16 -0.06 -0.04 0.00 -0.02 -0.01 -0.01 0.01 -0.03 12 8 0.22 -0.13 0.17 0.07 -0.01 0.05 0.01 -0.06 0.06 13 8 0.09 0.07 -0.04 0.01 0.01 -0.02 0.03 0.00 -0.03 14 6 -0.16 -0.11 -0.05 -0.03 -0.03 0.00 0.10 0.21 0.10 15 1 -0.19 -0.27 -0.01 0.06 0.13 -0.04 0.16 0.22 0.09 16 1 -0.08 -0.04 0.09 -0.07 -0.10 -0.16 0.06 0.21 0.12 17 6 0.21 -0.03 0.02 0.06 0.01 0.01 0.08 -0.16 -0.02 18 1 0.16 -0.22 -0.25 -0.02 0.08 0.07 0.02 -0.15 -0.03 19 1 0.28 0.24 -0.08 0.14 -0.09 0.07 0.14 -0.18 0.01 13 14 15 A A A Frequencies -- 613.8593 639.1975 663.1215 Red. masses -- 6.2071 3.4263 5.8101 Frc consts -- 1.3781 0.8248 1.5053 IR Inten -- 36.0207 26.4159 68.1156 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.10 0.02 0.01 0.00 0.08 0.05 -0.02 -0.05 2 6 0.18 0.07 0.07 0.05 0.05 -0.07 -0.02 -0.07 0.05 3 6 0.17 -0.06 0.02 0.00 -0.02 0.22 -0.01 0.04 -0.19 4 6 -0.14 -0.03 0.09 0.03 0.03 -0.19 -0.08 0.00 0.19 5 6 -0.15 0.04 -0.05 -0.03 -0.01 0.08 -0.02 0.10 -0.06 6 6 -0.20 0.12 0.01 -0.02 0.01 -0.08 0.02 0.00 0.06 7 1 0.30 -0.09 -0.10 0.02 -0.06 0.20 0.04 0.04 -0.13 8 1 0.07 0.08 0.04 0.10 0.07 -0.39 -0.05 -0.09 0.32 9 1 -0.02 0.05 -0.24 -0.09 -0.04 0.36 0.01 0.12 -0.34 10 1 -0.28 -0.02 -0.01 0.00 0.01 -0.22 -0.05 -0.09 0.12 11 16 0.13 -0.02 0.02 0.05 0.10 -0.01 0.09 0.18 -0.05 12 8 -0.21 0.17 -0.10 -0.07 -0.14 0.04 -0.03 -0.32 0.17 13 8 -0.05 -0.02 0.02 -0.02 0.01 0.00 0.00 0.01 -0.05 14 6 -0.08 -0.08 -0.01 0.03 0.00 -0.10 -0.01 -0.03 0.02 15 1 -0.05 -0.06 -0.02 -0.11 -0.34 0.00 0.12 0.21 -0.04 16 1 -0.12 -0.12 -0.07 0.05 0.15 0.23 -0.17 -0.11 -0.20 17 6 0.03 -0.24 -0.07 -0.06 -0.12 0.04 -0.08 -0.08 -0.03 18 1 0.13 -0.07 0.18 0.00 -0.32 -0.19 -0.46 -0.01 -0.02 19 1 0.03 -0.48 0.05 -0.19 0.14 -0.10 -0.03 -0.23 0.06 16 17 18 A A A Frequencies -- 747.0163 792.7608 828.0722 Red. masses -- 4.9324 1.2669 4.6029 Frc consts -- 1.6217 0.4691 1.8596 IR Inten -- 22.7592 47.7794 13.0764 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 2 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 3 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 4 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 5 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 6 6 0.00 0.06 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 7 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 8 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 9 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 10 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 11 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 12 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 13 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 14 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 15 1 -0.31 0.39 0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 16 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 17 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 18 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 19 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 20 21 A A A Frequencies -- 854.8648 873.4646 897.5167 Red. masses -- 1.9680 2.7180 1.4063 Frc consts -- 0.8474 1.2218 0.6674 IR Inten -- 41.3165 16.6409 10.1603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.04 -0.01 -0.02 -0.04 0.00 0.00 -0.03 2 6 0.02 0.10 0.05 0.06 0.15 -0.02 0.02 0.01 -0.09 3 6 0.04 0.03 0.02 0.06 0.05 0.01 0.00 0.00 0.00 4 6 0.00 -0.02 -0.09 -0.02 -0.09 0.05 0.01 0.01 -0.05 5 6 0.03 0.01 -0.02 0.06 -0.09 0.04 -0.02 0.01 0.09 6 6 0.06 -0.04 0.02 0.10 -0.03 0.01 -0.02 -0.01 0.06 7 1 0.03 -0.03 -0.32 -0.03 -0.08 0.26 -0.03 -0.02 0.18 8 1 0.16 0.12 -0.26 0.11 0.10 0.31 -0.09 -0.05 0.53 9 1 0.00 -0.02 0.20 0.19 -0.07 -0.25 0.06 0.06 -0.51 10 1 0.10 0.01 -0.11 0.16 0.07 0.06 0.05 0.02 -0.43 11 16 0.02 0.01 -0.01 0.04 -0.03 0.00 0.00 0.01 0.00 12 8 -0.03 0.00 0.00 -0.02 -0.03 0.00 0.00 0.01 -0.02 13 8 0.02 -0.01 -0.05 -0.01 0.00 0.01 0.01 0.00 -0.02 14 6 -0.10 -0.10 0.15 -0.22 0.03 -0.11 0.02 -0.02 0.05 15 1 -0.38 0.47 0.03 -0.22 -0.38 -0.02 -0.12 0.18 0.01 16 1 -0.02 -0.33 -0.40 -0.43 0.16 0.22 0.12 -0.10 -0.11 17 6 -0.02 0.02 -0.01 -0.06 0.11 0.00 -0.01 -0.03 0.06 18 1 -0.05 0.04 0.01 -0.16 0.12 0.01 0.11 -0.19 -0.12 19 1 -0.04 0.00 0.00 -0.12 0.08 -0.01 -0.04 0.19 -0.05 22 23 24 A A A Frequencies -- 943.8703 971.1851 984.4339 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8445 0.9640 0.9800 IR Inten -- 2.2865 8.7462 0.4745 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.09 0.00 0.00 0.00 0.02 0.01 -0.15 2 6 -0.02 -0.02 0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 3 6 -0.02 -0.01 0.08 -0.02 -0.01 0.12 0.01 0.00 -0.06 4 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 5 6 -0.02 -0.01 0.10 0.01 0.01 -0.09 0.01 0.01 -0.07 6 6 0.00 0.01 -0.04 -0.02 0.00 0.10 -0.02 -0.01 0.13 7 1 -0.09 -0.03 0.50 -0.02 0.02 0.01 -0.09 -0.06 0.58 8 1 0.03 0.01 -0.29 -0.08 -0.05 0.43 0.08 0.05 -0.43 9 1 0.08 0.04 -0.47 -0.06 -0.04 0.41 -0.04 -0.02 0.25 10 1 -0.04 -0.01 0.19 0.08 0.05 -0.47 0.09 0.04 -0.52 11 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 13 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 14 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.17 0.10 0.02 0.04 -0.01 0.00 0.06 -0.02 -0.01 16 1 0.15 -0.04 -0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 17 6 0.04 0.03 -0.11 0.05 0.04 -0.13 -0.02 -0.01 0.05 18 1 -0.12 0.29 0.22 -0.10 0.33 0.25 0.03 -0.12 -0.09 19 1 0.05 -0.35 0.08 0.01 -0.38 0.08 0.01 0.14 -0.03 25 26 27 A A A Frequencies -- 1058.0276 1070.2364 1092.8886 Red. masses -- 2.3503 5.3041 1.7023 Frc consts -- 1.5501 3.5795 1.1979 IR Inten -- 96.0302 124.0331 39.5842 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 2 6 -0.07 0.01 -0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 3 6 0.05 0.05 0.03 0.12 0.16 0.03 -0.03 -0.05 0.00 4 6 0.06 -0.07 -0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 5 6 -0.08 0.04 0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 6 6 0.02 0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 7 1 -0.07 0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 8 1 0.15 -0.01 -0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 9 1 0.13 0.04 -0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 10 1 -0.12 -0.14 -0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 11 16 0.00 -0.01 -0.09 -0.01 0.00 0.14 0.00 0.00 0.08 12 8 -0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 13 8 -0.01 0.01 0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 14 6 0.00 -0.01 0.06 0.06 0.00 -0.03 -0.01 -0.01 0.03 15 1 0.66 0.13 -0.05 -0.14 -0.10 0.02 0.71 0.06 -0.04 16 1 -0.58 -0.05 -0.08 -0.17 0.09 0.13 -0.59 0.01 -0.02 17 6 0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 18 1 -0.06 0.01 -0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 19 1 -0.03 -0.01 -0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 28 29 30 A A A Frequencies -- 1114.6136 1151.5128 1155.3820 Red. masses -- 5.7584 1.2212 1.3544 Frc consts -- 4.2150 0.9541 1.0652 IR Inten -- 37.0781 4.8383 4.0746 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.02 -0.01 0.00 0.00 0.08 0.05 0.02 2 6 0.01 0.00 -0.01 0.01 -0.05 0.00 -0.04 0.05 0.00 3 6 -0.10 0.10 0.04 -0.01 0.06 -0.03 0.03 0.00 -0.01 4 6 0.05 0.09 0.00 0.01 0.04 0.01 0.02 0.00 0.01 5 6 0.02 -0.11 -0.01 0.00 -0.04 0.00 -0.05 -0.05 -0.01 6 6 0.02 -0.03 0.00 -0.01 0.03 0.00 0.07 -0.06 0.01 7 1 0.07 0.07 0.02 -0.08 0.15 0.00 -0.16 0.52 0.02 8 1 -0.07 0.01 0.03 0.28 -0.07 0.01 -0.39 0.09 -0.06 9 1 -0.24 -0.07 -0.05 -0.03 -0.03 -0.02 -0.48 -0.02 -0.08 10 1 0.08 0.05 0.02 0.18 0.30 0.06 -0.17 -0.40 -0.06 11 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.28 0.18 0.09 0.01 0.00 0.05 -0.01 -0.01 0.01 13 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.09 -0.05 0.00 -0.04 -0.01 0.00 0.00 -0.01 -0.01 15 1 0.05 -0.05 -0.01 0.04 -0.06 0.00 -0.09 0.01 0.00 16 1 -0.03 -0.10 -0.12 0.01 -0.05 -0.07 -0.02 0.00 0.01 17 6 -0.33 -0.26 -0.15 0.00 -0.04 -0.03 0.02 0.02 0.00 18 1 -0.61 -0.10 -0.18 0.58 0.00 0.17 0.16 0.01 0.04 19 1 0.26 -0.10 0.00 -0.59 -0.07 -0.14 -0.19 -0.01 -0.04 31 32 33 A A A Frequencies -- 1162.4984 1204.4509 1234.9948 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2251 39.4310 44.0958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 2 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 3 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 4 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 5 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 7 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 8 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.27 -0.01 0.04 9 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 10 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 11 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 12 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 15 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 16 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 17 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 18 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 19 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 34 35 36 A A A Frequencies -- 1242.7002 1245.3256 1275.7699 Red. masses -- 1.1665 1.2192 1.4380 Frc consts -- 1.0613 1.1140 1.3790 IR Inten -- 19.1127 4.0961 45.8930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.01 -0.04 0.00 0.05 0.01 0.01 2 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 0.03 -0.01 3 6 -0.06 0.02 0.00 0.06 -0.01 0.01 -0.07 0.04 0.00 4 6 0.03 0.04 0.01 -0.03 -0.03 -0.01 0.06 -0.01 0.01 5 6 0.05 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.03 0.00 6 6 -0.03 0.00 -0.01 0.03 0.01 0.01 0.05 0.04 0.01 7 1 -0.04 0.08 0.00 0.03 -0.07 0.00 0.22 -0.35 0.00 8 1 0.27 -0.02 0.04 -0.29 0.03 -0.05 0.20 0.01 0.04 9 1 0.14 -0.01 0.02 -0.02 0.00 0.00 -0.31 0.00 -0.05 10 1 -0.24 -0.32 -0.07 0.21 0.28 0.06 -0.02 -0.06 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 8 0.00 -0.01 0.00 0.01 0.02 0.01 -0.03 -0.04 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.10 -0.02 -0.02 15 1 -0.17 -0.11 0.03 0.20 0.21 -0.06 0.24 0.11 -0.05 16 1 -0.25 -0.04 -0.11 0.27 0.08 0.21 0.35 0.03 0.12 17 6 -0.01 0.05 0.00 -0.03 0.07 0.01 0.00 -0.01 0.00 18 1 0.27 -0.31 -0.33 0.00 -0.30 -0.42 0.41 0.01 0.14 19 1 0.14 -0.48 0.25 -0.18 -0.47 0.18 0.48 0.03 0.10 37 38 39 A A A Frequencies -- 1282.1365 1304.3028 1347.7518 Red. masses -- 2.0717 1.3131 4.2123 Frc consts -- 2.0065 1.3161 4.5081 IR Inten -- 32.7123 16.5574 1.8430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 2 6 0.03 0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 3 6 0.05 -0.16 -0.01 0.04 0.01 0.01 0.21 -0.05 0.03 4 6 -0.06 -0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 0.05 5 6 -0.01 0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 6 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 7 1 -0.08 0.15 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 8 1 0.65 -0.02 0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 9 1 -0.60 0.10 -0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 10 1 0.06 0.10 0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 11 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.09 0.07 0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 15 1 0.00 -0.10 0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 16 1 0.09 -0.01 -0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 17 6 -0.14 0.07 -0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 18 1 0.09 0.04 0.02 0.52 0.05 0.20 0.14 0.07 0.09 19 1 0.06 -0.01 0.03 0.50 0.07 0.09 0.14 0.09 0.01 40 41 42 A A A Frequencies -- 1477.8971 1535.4607 1645.0300 Red. masses -- 4.6875 4.9085 10.4027 Frc consts -- 6.0323 6.8182 16.5861 IR Inten -- 18.4589 35.5783 0.9484 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.17 0.01 0.04 0.22 0.03 -0.26 0.40 -0.01 2 6 0.06 0.18 0.03 -0.20 -0.04 -0.04 0.34 -0.19 0.04 3 6 -0.26 -0.05 -0.05 0.17 -0.19 0.01 -0.11 0.32 0.01 4 6 0.24 -0.11 0.03 0.23 0.16 0.05 0.17 -0.44 -0.01 5 6 0.00 0.18 0.02 -0.20 0.08 -0.03 -0.26 0.13 -0.03 6 6 -0.20 -0.12 -0.04 0.00 -0.23 -0.02 0.08 -0.20 -0.01 7 1 -0.17 0.52 0.02 0.18 -0.15 0.02 0.03 -0.14 -0.01 8 1 -0.09 0.15 0.00 0.48 -0.09 0.07 -0.18 -0.07 -0.03 9 1 0.05 0.14 0.02 0.49 0.01 0.08 0.02 0.04 0.01 10 1 0.22 0.47 0.08 0.21 0.14 0.05 0.07 -0.06 0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.08 0.00 -0.01 -0.07 -0.05 -0.02 0.00 0.03 0.00 15 1 0.03 -0.04 0.00 -0.07 -0.03 0.01 0.07 -0.01 0.00 16 1 0.12 0.00 0.00 -0.09 -0.02 -0.03 0.20 0.01 0.04 17 6 0.07 -0.01 0.01 -0.04 0.05 0.00 0.02 -0.04 0.00 18 1 -0.07 -0.02 -0.05 -0.11 0.05 0.02 0.12 -0.04 -0.03 19 1 -0.06 -0.04 0.01 -0.08 0.06 -0.04 0.08 -0.05 0.06 43 44 45 A A A Frequencies -- 1647.5885 2647.8709 2663.4574 Red. masses -- 10.6789 1.0840 1.0861 Frc consts -- 17.0795 4.4779 4.5394 IR Inten -- 16.6919 51.2332 102.3061 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 -0.22 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.41 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 -0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.04 0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 -0.04 0.08 15 1 0.06 0.02 -0.03 0.00 0.00 -0.01 -0.06 -0.16 -0.71 16 1 0.08 0.00 0.05 0.00 0.00 0.00 0.04 0.62 -0.27 17 6 0.00 -0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 18 1 0.14 -0.02 0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 19 1 0.10 -0.01 0.02 -0.17 0.34 0.73 0.00 0.00 -0.01 46 47 48 A A A Frequencies -- 2711.5681 2732.0771 2747.7477 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6094 4.7578 IR Inten -- 65.5856 102.8448 26.3368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 7 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 8 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.62 0.07 9 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 10 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 16 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 17 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 19 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 49 50 51 A A A Frequencies -- 2752.4799 2757.7638 2767.2933 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0428 205.8724 130.6679 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 2 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 7 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 8 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 9 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 10 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 16 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.836922449.045172931.58543 X 0.99998 -0.00115 0.00653 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02955 Rotational constants (GHZ): 2.14892 0.73692 0.61562 Zero-point vibrational energy 355785.0 (Joules/Mol) 85.03466 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.36 140.00 203.49 324.54 366.68 (Kelvin) 423.64 487.75 565.49 590.02 628.86 654.41 818.26 883.21 919.66 954.08 1074.79 1140.60 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.26 1539.83 1572.42 1603.68 1656.77 1662.33 1672.57 1732.93 1776.88 1787.97 1791.74 1835.55 1844.71 1876.60 1939.11 2126.36 2209.18 2366.83 2370.51 3809.69 3832.12 3901.34 3930.84 3953.39 3960.20 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099713 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021705 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.324 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.880 Vibration 1 0.593 1.984 5.963 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136528D-45 -45.864779 -105.607556 Total V=0 0.292404D+17 16.465983 37.914327 Vib (Bot) 0.181432D-59 -59.741286 -137.559395 Vib (Bot) 1 0.738185D+01 0.868165 1.999025 Vib (Bot) 2 0.211015D+01 0.324313 0.746758 Vib (Bot) 3 0.143714D+01 0.157499 0.362655 Vib (Bot) 4 0.874857D+00 -0.058063 -0.133695 Vib (Bot) 5 0.764038D+00 -0.116885 -0.269138 Vib (Bot) 6 0.647890D+00 -0.188499 -0.434034 Vib (Bot) 7 0.548085D+00 -0.261152 -0.601325 Vib (Bot) 8 0.455786D+00 -0.341239 -0.785731 Vib (Bot) 9 0.431398D+00 -0.365122 -0.840724 Vib (Bot) 10 0.396431D+00 -0.401833 -0.925254 Vib (Bot) 11 0.375545D+00 -0.425337 -0.979376 Vib (Bot) 12 0.270959D+00 -0.567097 -1.305789 Vib (Bot) 13 0.239774D+00 -0.620198 -1.428058 Vib (V=0) 0.388575D+03 2.589475 5.962487 Vib (V=0) 1 0.789877D+01 0.897559 2.066707 Vib (V=0) 2 0.266858D+01 0.426280 0.981545 Vib (V=0) 3 0.202163D+01 0.305703 0.703906 Vib (V=0) 4 0.150766D+01 0.178303 0.410557 Vib (V=0) 5 0.141310D+01 0.150173 0.345787 Vib (V=0) 6 0.131839D+01 0.120044 0.276411 Vib (V=0) 7 0.124189D+01 0.094082 0.216633 Vib (V=0) 8 0.117657D+01 0.070616 0.162600 Vib (V=0) 9 0.116038D+01 0.064601 0.148749 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051279 0.118074 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023055 0.053085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943994 13.686551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021805 0.000053934 -0.000020479 2 6 -0.000058716 0.000005513 -0.000008858 3 6 0.000032659 -0.000047529 0.000015537 4 6 0.000018930 0.000033440 -0.000013536 5 6 -0.000068394 -0.000010173 -0.000011569 6 6 0.000038015 -0.000039906 0.000031574 7 1 -0.000003060 -0.000006448 0.000006146 8 1 0.000006115 -0.000002086 0.000005274 9 1 0.000011441 -0.000001266 -0.000004127 10 1 -0.000005228 0.000003379 -0.000005925 11 16 -0.000002473 0.000052582 -0.000026681 12 8 0.000032888 -0.000057313 -0.000020642 13 8 -0.000004186 0.000009494 0.000035966 14 6 -0.000017296 -0.000014762 0.000025826 15 1 -0.000005428 0.000006247 -0.000007617 16 1 0.000010246 0.000005436 -0.000005312 17 6 -0.000007230 0.000038507 -0.000005690 18 1 -0.000000330 -0.000014346 0.000001562 19 1 0.000000241 -0.000014704 0.000008552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068394 RMS 0.000024827 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059132 RMS 0.000011735 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 --- 0.00033 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03737 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19255 0.20704 0.24240 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35817 0.37867 0.40882 Eigenvalues --- 0.48195 0.49692 0.52485 0.53148 0.53978 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 69.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067402 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63350 -0.00003 0.00000 -0.00018 -0.00018 2.63332 R2 2.64544 0.00004 0.00000 0.00020 0.00020 2.64565 R3 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.65749 0.00003 0.00000 0.00020 0.00020 2.65769 R5 2.05952 0.00000 0.00000 -0.00003 -0.00003 2.05949 R6 2.65476 -0.00002 0.00000 -0.00018 -0.00018 2.65458 R7 2.84448 0.00001 0.00000 0.00002 0.00002 2.84451 R8 2.66229 0.00003 0.00000 0.00019 0.00019 2.66248 R9 2.81655 0.00001 0.00000 -0.00003 -0.00003 2.81652 R10 2.63309 -0.00003 0.00000 -0.00019 -0.00019 2.63290 R11 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R12 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R13 3.18892 -0.00006 0.00000 -0.00044 -0.00044 3.18848 R14 2.76662 -0.00004 0.00000 -0.00009 -0.00009 2.76654 R15 3.44472 0.00002 0.00000 0.00018 0.00018 3.44490 R16 2.69686 0.00000 0.00000 0.00005 0.00005 2.69690 R17 2.09684 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R18 2.09414 0.00000 0.00000 -0.00004 -0.00004 2.09409 R19 2.09969 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R20 2.10127 -0.00001 0.00000 -0.00003 -0.00003 2.10124 A1 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A2 2.09717 0.00001 0.00000 0.00015 0.00015 2.09731 A3 2.09658 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A4 2.10888 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A5 2.08569 0.00001 0.00000 0.00014 0.00014 2.08584 A6 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A7 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A8 2.03666 -0.00001 0.00000 -0.00015 -0.00015 2.03651 A9 2.15995 0.00000 0.00000 0.00011 0.00011 2.16006 A10 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A11 2.14555 -0.00001 0.00000 -0.00007 -0.00007 2.14548 A12 2.05701 0.00001 0.00000 0.00007 0.00007 2.05707 A13 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A14 2.08790 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A15 2.08658 0.00001 0.00000 0.00018 0.00018 2.08676 A16 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A17 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A18 2.09554 0.00001 0.00000 0.00014 0.00014 2.09569 A19 1.91621 0.00000 0.00000 0.00018 0.00018 1.91639 A20 1.69643 0.00000 0.00000 0.00016 0.00016 1.69659 A21 1.87780 -0.00001 0.00000 -0.00012 -0.00012 1.87767 A22 2.05558 0.00001 0.00000 0.00044 0.00044 2.05603 A23 1.98435 0.00000 0.00000 -0.00010 -0.00010 1.98425 A24 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A25 1.93627 0.00001 0.00000 0.00018 0.00018 1.93645 A26 1.87500 0.00000 0.00000 0.00003 0.00003 1.87503 A27 1.89575 -0.00001 0.00000 -0.00016 -0.00016 1.89559 A28 1.85337 0.00000 0.00000 0.00014 0.00014 1.85352 A29 2.00144 0.00000 0.00000 0.00014 0.00014 2.00157 A30 1.95184 0.00000 0.00000 -0.00001 -0.00001 1.95183 A31 1.92890 -0.00001 0.00000 -0.00015 -0.00015 1.92875 A32 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A33 1.88250 0.00000 0.00000 -0.00017 -0.00017 1.88234 A34 1.90876 0.00001 0.00000 0.00021 0.00021 1.90897 D1 -0.00329 0.00000 0.00000 -0.00012 -0.00012 -0.00340 D2 3.13608 0.00000 0.00000 -0.00012 -0.00012 3.13596 D3 3.14099 0.00000 0.00000 -0.00013 -0.00013 3.14086 D4 -0.00284 0.00000 0.00000 -0.00013 -0.00013 -0.00297 D5 0.00156 0.00000 0.00000 0.00029 0.00029 0.00185 D6 -3.13793 0.00000 0.00000 0.00031 0.00031 -3.13762 D7 3.14048 0.00000 0.00000 0.00031 0.00031 3.14078 D8 0.00099 0.00000 0.00000 0.00032 0.00032 0.00131 D9 0.00365 0.00000 0.00000 -0.00035 -0.00035 0.00330 D10 3.11754 0.00000 0.00000 -0.00040 -0.00040 3.11714 D11 -3.13571 0.00000 0.00000 -0.00035 -0.00035 -3.13606 D12 -0.02182 0.00000 0.00000 -0.00040 -0.00040 -0.02222 D13 -0.00227 0.00001 0.00000 0.00063 0.00063 -0.00164 D14 -3.12333 0.00001 0.00000 0.00092 0.00092 -3.12240 D15 -3.11410 0.00001 0.00000 0.00070 0.00070 -3.11340 D16 0.04803 0.00001 0.00000 0.00099 0.00099 0.04902 D17 2.93546 0.00000 0.00000 0.00035 0.00035 2.93580 D18 0.91530 0.00000 0.00000 0.00027 0.00027 0.91557 D19 -1.21564 -0.00001 0.00000 0.00011 0.00011 -1.21553 D20 -0.23513 0.00000 0.00000 0.00029 0.00029 -0.23484 D21 -2.25528 0.00000 0.00000 0.00021 0.00021 -2.25507 D22 1.89696 0.00000 0.00000 0.00005 0.00005 1.89702 D23 0.00060 -0.00001 0.00000 -0.00047 -0.00047 0.00014 D24 3.13918 0.00000 0.00000 -0.00050 -0.00050 3.13867 D25 3.12270 -0.00001 0.00000 -0.00074 -0.00074 3.12195 D26 -0.02191 -0.00001 0.00000 -0.00078 -0.00078 -0.02270 D27 -0.40353 0.00000 0.00000 -0.00109 -0.00109 -0.40462 D28 1.69541 0.00000 0.00000 -0.00118 -0.00118 1.69423 D29 -2.54624 0.00000 0.00000 -0.00095 -0.00095 -2.54719 D30 2.75834 0.00000 0.00000 -0.00080 -0.00080 2.75754 D31 -1.42591 0.00000 0.00000 -0.00089 -0.00089 -1.42680 D32 0.61563 0.00001 0.00000 -0.00066 -0.00066 0.61497 D33 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D34 3.13925 0.00000 0.00000 -0.00002 -0.00002 3.13924 D35 -3.13882 0.00000 0.00000 0.00004 0.00004 -3.13877 D36 0.00067 0.00000 0.00000 0.00002 0.00002 0.00070 D37 0.88353 0.00000 0.00000 0.00082 0.00082 0.88435 D38 -1.06538 0.00001 0.00000 0.00084 0.00084 -1.06454 D39 0.79623 0.00000 0.00000 0.00024 0.00024 0.79646 D40 -1.32433 0.00000 0.00000 0.00039 0.00039 -1.32395 D41 2.96104 0.00000 0.00000 0.00028 0.00028 2.96132 D42 -1.18396 0.00000 0.00000 0.00001 0.00001 -1.18395 D43 2.97866 0.00000 0.00000 0.00016 0.00016 2.97883 D44 0.98085 0.00000 0.00000 0.00006 0.00006 0.98091 D45 0.84869 -0.00001 0.00000 -0.00112 -0.00112 0.84757 D46 2.96394 -0.00001 0.00000 -0.00107 -0.00107 2.96288 D47 -1.30838 0.00001 0.00000 -0.00090 -0.00090 -1.30928 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 11:41:51 2018.