Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4364. 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 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wedne sday Fresh Start\fresh_DA_PM6_prod_minimisation.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 -3.54877 -1.09043 0.00026 C -2.82684 0.13469 0.00026 C -3.54471 1.35856 0.00063 C -4.96612 1.32918 0.00079 H -0.85776 -0.79027 0.00002 H -3.23472 -1.64003 0.86294 C -1.40511 0.16423 0. C -2.82196 2.58328 0.00075 H -5.29159 1.8717 0.86372 C -1.4491 2.58335 0.00048 C -0.73308 1.36146 0.00002 H -3.38641 3.52782 0.00101 H -0.8884 3.52968 0.0003 H 0.36654 1.38792 -0.00017 H -3.23472 -1.64003 -0.86241 H -5.29179 1.87223 -0.86173 S -5.63763 0.13121 0.0005 O -4.92158 -1.09043 0.00026 O -7.27012 -0.22075 0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.422 estimate D2E/DX2 ! ! R2 R(1,6) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.07 estimate D2E/DX2 ! ! R4 R(1,18) 1.3728 estimate D2E/DX2 ! ! R5 R(2,3) 1.4189 estimate D2E/DX2 ! ! R6 R(2,7) 1.422 estimate D2E/DX2 ! ! R7 R(3,4) 1.4217 estimate D2E/DX2 ! ! R8 R(3,8) 1.4221 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,16) 1.07 estimate D2E/DX2 ! ! R11 R(4,17) 1.3733 estimate D2E/DX2 ! ! R12 R(5,7) 1.1003 estimate D2E/DX2 ! ! R13 R(7,11) 1.3729 estimate D2E/DX2 ! ! R14 R(8,10) 1.3729 estimate D2E/DX2 ! ! R15 R(8,12) 1.1003 estimate D2E/DX2 ! ! R16 R(10,11) 1.4162 estimate D2E/DX2 ! ! R17 R(10,13) 1.1 estimate D2E/DX2 ! ! R18 R(11,14) 1.0999 estimate D2E/DX2 ! ! R19 R(17,18) 1.416 estimate D2E/DX2 ! ! R20 R(17,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.0683 estimate D2E/DX2 ! ! A2 A(2,1,15) 107.0683 estimate D2E/DX2 ! ! A3 A(2,1,18) 120.5099 estimate D2E/DX2 ! ! A4 A(6,1,15) 107.4603 estimate D2E/DX2 ! ! A5 A(6,1,18) 107.0683 estimate D2E/DX2 ! ! A6 A(15,1,18) 107.0683 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.0959 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.7004 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.2037 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.2103 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.0596 estimate D2E/DX2 ! ! A12 A(4,3,8) 121.73 estimate D2E/DX2 ! ! A13 A(3,4,9) 107.081 estimate D2E/DX2 ! ! A14 A(3,4,16) 107.081 estimate D2E/DX2 ! ! A15 A(3,4,17) 120.4559 estimate D2E/DX2 ! ! A16 A(9,4,16) 107.469 estimate D2E/DX2 ! ! A17 A(9,4,17) 107.081 estimate D2E/DX2 ! ! A18 A(16,4,17) 107.081 estimate D2E/DX2 ! ! A19 A(2,7,5) 118.6409 estimate D2E/DX2 ! ! A20 A(2,7,11) 120.4968 estimate D2E/DX2 ! ! A21 A(5,7,11) 120.8623 estimate D2E/DX2 ! ! A22 A(3,8,10) 120.5491 estimate D2E/DX2 ! ! A23 A(3,8,12) 118.5913 estimate D2E/DX2 ! ! A24 A(10,8,12) 120.8596 estimate D2E/DX2 ! ! A25 A(8,10,11) 120.3669 estimate D2E/DX2 ! ! A26 A(8,10,13) 120.6492 estimate D2E/DX2 ! ! A27 A(11,10,13) 118.9839 estimate D2E/DX2 ! ! A28 A(7,11,10) 120.3239 estimate D2E/DX2 ! ! A29 A(7,11,14) 120.685 estimate D2E/DX2 ! ! A30 A(10,11,14) 118.991 estimate D2E/DX2 ! ! A31 A(4,17,18) 120.3516 estimate D2E/DX2 ! ! A32 A(4,17,19) 131.4385 estimate D2E/DX2 ! ! A33 A(18,17,19) 108.2099 estimate D2E/DX2 ! ! A34 A(1,18,17) 120.3763 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -122.4835 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 57.5119 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 122.5177 estimate D2E/DX2 ! ! D4 D(15,1,2,7) -57.487 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 0.0171 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -179.9875 estimate D2E/DX2 ! ! D7 D(2,1,18,17) -0.011 estimate D2E/DX2 ! ! D8 D(6,1,18,17) 122.4896 estimate D2E/DX2 ! ! D9 D(15,1,18,17) -122.5115 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -0.0096 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 179.9947 estimate D2E/DX2 ! ! D12 D(7,2,3,4) 179.995 estimate D2E/DX2 ! ! D13 D(7,2,3,8) -0.0008 estimate D2E/DX2 ! ! D14 D(1,2,7,5) -0.0135 estimate D2E/DX2 ! ! D15 D(1,2,7,11) -179.9995 estimate D2E/DX2 ! ! D16 D(3,2,7,5) 179.9818 estimate D2E/DX2 ! ! D17 D(3,2,7,11) -0.0042 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 122.4854 estimate D2E/DX2 ! ! D19 D(2,3,4,16) -122.4935 estimate D2E/DX2 ! ! D20 D(2,3,4,17) -0.004 estimate D2E/DX2 ! ! D21 D(8,3,4,9) -57.519 estimate D2E/DX2 ! ! D22 D(8,3,4,16) 57.5022 estimate D2E/DX2 ! ! D23 D(8,3,4,17) 179.9916 estimate D2E/DX2 ! ! D24 D(2,3,8,10) 0.0014 estimate D2E/DX2 ! ! D25 D(2,3,8,12) 179.9984 estimate D2E/DX2 ! ! D26 D(4,3,8,10) -179.9942 estimate D2E/DX2 ! ! D27 D(4,3,8,12) 0.0027 estimate D2E/DX2 ! ! D28 D(3,4,17,18) 0.0104 estimate D2E/DX2 ! ! D29 D(3,4,17,19) -179.9749 estimate D2E/DX2 ! ! D30 D(9,4,17,18) -122.479 estimate D2E/DX2 ! ! D31 D(9,4,17,19) 57.5357 estimate D2E/DX2 ! ! D32 D(16,4,17,18) 122.4998 estimate D2E/DX2 ! ! D33 D(16,4,17,19) -57.4855 estimate D2E/DX2 ! ! D34 D(2,7,11,10) 0.0084 estimate D2E/DX2 ! ! D35 D(2,7,11,14) 179.9987 estimate D2E/DX2 ! ! D36 D(5,7,11,10) -179.9773 estimate D2E/DX2 ! ! D37 D(5,7,11,14) 0.013 estimate D2E/DX2 ! ! D38 D(3,8,10,11) 0.0027 estimate D2E/DX2 ! ! D39 D(3,8,10,13) 179.9839 estimate D2E/DX2 ! ! D40 D(12,8,10,11) -179.9941 estimate D2E/DX2 ! ! D41 D(12,8,10,13) -0.013 estimate D2E/DX2 ! ! D42 D(8,10,11,7) -0.0078 estimate D2E/DX2 ! ! D43 D(8,10,11,14) -179.9982 estimate D2E/DX2 ! ! D44 D(13,10,11,7) -179.9892 estimate D2E/DX2 ! ! D45 D(13,10,11,14) 0.0203 estimate D2E/DX2 ! ! D46 D(4,17,18,1) -0.0029 estimate D2E/DX2 ! ! D47 D(19,17,18,1) 179.9855 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 -3.548775 -1.090430 0.000263 2 6 0 -2.826837 0.134691 0.000263 3 6 0 -3.544707 1.358557 0.000633 4 6 0 -4.966123 1.329184 0.000787 5 1 0 -0.857764 -0.790274 0.000020 6 1 0 -3.234717 -1.640028 0.862939 7 6 0 -1.405110 0.164234 0.000000 8 6 0 -2.821957 2.583283 0.000748 9 1 0 -5.291591 1.871701 0.863715 10 6 0 -1.449096 2.583351 0.000475 11 6 0 -0.733084 1.361459 0.000016 12 1 0 -3.386413 3.527824 0.001008 13 1 0 -0.888404 3.529682 0.000297 14 1 0 0.366544 1.387924 -0.000166 15 1 0 -3.234717 -1.640028 -0.862413 16 1 0 -5.291789 1.872230 -0.861734 17 16 0 -5.637628 0.131209 0.000497 18 8 0 -4.921576 -1.090430 0.000263 19 8 0 -7.270119 -0.220746 0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422011 0.000000 3 C 2.448990 1.418868 0.000000 4 C 2.804177 2.450175 1.421719 0.000000 5 H 2.707699 2.175502 3.440514 4.622847 0.000000 6 H 1.070000 2.014994 3.135470 3.543626 2.667699 7 C 2.483844 1.422034 2.450364 3.746722 1.100306 8 C 3.744921 2.448597 1.422083 2.483991 3.903709 9 H 3.543611 3.136522 2.014903 1.070000 5.243177 10 C 4.231468 2.809645 2.427284 3.733954 3.425058 11 C 3.733614 2.426677 2.811625 4.233162 2.155342 12 H 4.621107 3.438965 2.175035 2.707305 5.004002 13 H 5.331323 3.909410 3.430704 4.633571 4.320065 14 H 4.633785 3.430492 3.911361 5.332991 2.498695 15 H 1.070000 2.014994 3.135674 3.543882 2.667542 16 H 3.543796 3.136570 2.014903 1.070000 5.243294 17 S 2.419857 2.810793 2.426253 1.373340 4.867877 18 O 1.372801 2.426696 2.809503 2.420024 4.074882 19 O 3.821617 4.457476 4.046343 2.776811 6.437598 6 7 8 9 10 6 H 0.000000 7 C 2.710625 0.000000 8 C 4.330138 2.803436 0.000000 9 H 4.069763 4.331996 2.711117 0.000000 10 C 4.665749 2.419517 1.372861 4.002050 0.000000 11 C 4.001466 1.372941 2.419968 4.667581 1.416225 12 H 5.241434 3.903755 1.100349 2.667716 2.155279 13 H 5.742407 3.404883 2.152742 4.783560 1.099963 14 H 4.783568 2.153178 3.405205 5.744113 2.173843 15 H 1.725353 2.710457 4.330331 4.420689 4.665827 16 H 4.420633 4.331987 2.711004 1.725449 4.001923 17 S 3.107260 4.232647 3.733721 1.973373 4.853535 18 O 1.972754 3.733593 4.231379 3.107521 5.055174 19 O 4.363880 5.877631 5.258205 3.006470 6.461213 11 12 13 14 15 11 C 0.000000 12 H 3.425389 0.000000 13 H 2.173779 2.498010 0.000000 14 H 1.099946 4.320169 2.482342 0.000000 15 H 4.001359 5.241679 5.742417 4.783414 0.000000 16 H 4.667472 2.667541 4.783309 5.744005 4.070319 17 S 5.056488 4.074919 5.839927 6.134282 3.107390 18 O 4.853373 4.866723 6.132855 5.840073 1.972754 19 O 6.725786 5.397680 7.402162 7.804258 4.363787 16 17 18 19 16 H 0.000000 17 S 1.973373 0.000000 18 O 3.107644 1.416027 0.000000 19 O 3.006155 1.670000 2.504398 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334775 1.652342 -0.000113 2 6 0 -0.780859 0.770596 -0.000113 3 6 0 -0.553390 -0.629919 0.000257 4 6 0 0.782717 -1.115826 0.000411 5 1 0 -2.283039 2.344211 -0.000356 6 1 0 0.240379 2.278265 0.862564 7 6 0 -2.117317 1.256457 -0.000376 8 6 0 -1.669638 -1.511004 0.000372 9 1 0 0.890311 -1.739267 0.863340 10 6 0 -2.949884 -1.015303 0.000099 11 6 0 -3.176333 0.382700 -0.000360 12 1 0 -1.484362 -2.595642 0.000632 13 1 0 -3.814477 -1.695301 -0.000079 14 1 0 -4.211316 0.755116 -0.000542 15 1 0 0.240379 2.278265 -0.862789 16 1 0 0.890304 -1.739831 -0.862109 17 16 0 1.841519 -0.241182 0.000121 18 8 0 1.614940 1.156600 -0.000113 19 8 0 3.490947 -0.502498 -0.000348 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7659091 0.7002671 0.5625253 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.632633514638 3.122474761507 -0.000212752240 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 -1.475609578244 1.456216007955 -0.000212752240 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 -1.045754707582 -1.190374279164 0.000486446429 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 1.479120799009 -2.108605108827 0.000777464254 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.314318502956 4.429917165573 -0.000671955690 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.454250984707 4.305296685218 1.630009347269 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 C7 Shell 7 SP 6 bf 19 - 22 -4.001149141741 2.374359492531 -0.000709750213 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 C8 Shell 8 SP 6 bf 23 - 26 -3.155159160591 -2.855382841434 0.000703764935 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 H9 Shell 9 S 6 bf 27 - 27 1.682443405900 -3.286737825347 1.631475302317 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 C10 Shell 10 SP 6 bf 28 - 31 -5.574472544693 -1.918645042269 0.000187869700 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 C11 Shell 11 SP 6 bf 32 - 35 -6.002400314877 0.723198723175 -0.000679514595 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 H12 Shell 12 S 6 bf 36 - 36 -2.805036809948 -4.905052664248 0.001195093729 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 H13 Shell 13 S 6 bf 37 - 37 -7.208316800443 -3.203654058178 -0.000148501551 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 H14 Shell 14 S 6 bf 38 - 38 -7.958233897369 1.426961872244 -0.001023444751 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 H15 Shell 15 S 6 bf 39 - 39 0.454250984707 4.305296685218 -1.630434851749 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 40 - 40 1.682431359954 -3.287804333161 -1.629150801739 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 S17 Shell 17 SPD 6 bf 41 - 49 3.479965671088 -0.455767146324 0.000229443675 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 O18 Shell 18 SP 6 bf 50 - 53 3.051794762189 2.185658076936 -0.000212752240 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 O19 Shell 19 SP 6 bf 54 - 57 6.596933405628 -0.949583010308 -0.000657990614 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3430576286 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) = 0.232511608360 A.U. after 28 cycles NFock= 27 Conv=0.42D-08 -V/T= 1.0067 ********************************************************************** 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 -- -1.25767 -1.14217 -1.11375 -1.03844 -0.98104 Alpha occ. eigenvalues -- -0.90781 -0.89859 -0.82462 -0.79992 -0.69762 Alpha occ. eigenvalues -- -0.67662 -0.66973 -0.64624 -0.59462 -0.59262 Alpha occ. eigenvalues -- -0.57602 -0.54939 -0.54375 -0.50792 -0.50417 Alpha occ. eigenvalues -- -0.48694 -0.46128 -0.44963 -0.43982 -0.37941 Alpha occ. eigenvalues -- -0.35743 -0.34919 -0.34151 -0.23195 Alpha virt. eigenvalues -- -0.01819 -0.01026 -0.00705 0.04698 0.07255 Alpha virt. eigenvalues -- 0.07762 0.11972 0.12441 0.14507 0.15101 Alpha virt. eigenvalues -- 0.15128 0.15435 0.15747 0.16155 0.17265 Alpha virt. eigenvalues -- 0.18512 0.18945 0.18977 0.19732 0.20395 Alpha virt. eigenvalues -- 0.20445 0.20769 0.21496 0.29848 0.32878 Alpha virt. eigenvalues -- 0.34778 0.35615 0.37101 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.25767 -1.14217 -1.11375 -1.03844 -0.98104 1 1 C 1S 0.22141 0.19038 0.27276 0.41646 -0.02725 2 1PX 0.08043 0.17113 -0.04982 -0.13013 -0.12530 3 1PY -0.11783 -0.03412 -0.03243 -0.00139 0.01348 4 1PZ 0.00001 0.00000 0.00000 0.00000 -0.00001 5 2 C 1S 0.17498 -0.09811 0.38850 0.30109 0.11707 6 1PX 0.09045 0.06472 -0.06861 0.14357 -0.13494 7 1PY -0.04160 0.09965 0.00925 0.11563 0.14624 8 1PZ 0.00002 -0.00002 0.00000 0.00000 -0.00005 9 3 C 1S 0.24720 -0.30313 0.19157 0.05480 -0.29476 10 1PX 0.11556 -0.03026 -0.16660 0.11582 0.06368 11 1PY 0.02313 0.05523 0.09867 0.10767 0.13732 12 1PZ -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 13 4 C 1S 0.41846 -0.39349 -0.21688 0.07179 -0.00471 14 1PX 0.03891 0.02085 -0.11786 -0.05337 0.21537 15 1PY 0.12146 0.01438 0.00197 0.00888 0.03759 16 1PZ -0.00004 0.00001 0.00001 0.00001 -0.00002 17 5 H 1S 0.00858 -0.02170 0.11674 0.02754 0.18219 18 6 H 1S 0.06831 0.06835 0.11773 0.18878 0.00176 19 7 C 1S 0.03029 -0.10258 0.36654 -0.00776 0.41958 20 1PX 0.02875 -0.00052 0.04173 0.15897 -0.05075 21 1PY -0.01418 0.05503 -0.10902 0.08391 -0.02063 22 1PZ 0.00001 -0.00001 0.00004 0.00001 0.00001 23 8 C 1S 0.06100 -0.20658 0.25074 -0.24895 -0.40178 24 1PX 0.04557 -0.04606 -0.05544 0.11445 -0.05269 25 1PY 0.02558 -0.05954 0.11110 -0.04033 -0.01406 26 1PZ 0.00000 0.00001 -0.00004 0.00003 0.00000 27 9 H 1S 0.15392 -0.17739 -0.09703 0.02430 -0.00619 28 10 C 1S 0.01334 -0.13078 0.29937 -0.36419 -0.11143 29 1PX 0.01593 -0.05691 0.08291 -0.05053 -0.12507 30 1PY 0.00436 -0.02226 0.07827 -0.04311 0.15032 31 1PZ 0.00000 0.00000 -0.00002 0.00002 -0.00005 32 11 C 1S 0.00988 -0.11289 0.32248 -0.28096 0.30434 33 1PX 0.01259 -0.04665 0.12046 -0.02333 0.06450 34 1PY -0.00280 0.02014 -0.02661 0.09248 0.13724 35 1PZ 0.00000 -0.00001 0.00003 -0.00003 -0.00001 36 12 H 1S 0.02406 -0.07425 0.05901 -0.08371 -0.17781 37 13 H 1S 0.00087 -0.03437 0.08471 -0.13254 -0.04731 38 14 H 1S 0.00003 -0.02896 0.09189 -0.10068 0.12970 39 15 H 1S 0.06830 0.06835 0.11773 0.18878 0.00177 40 16 H 1S 0.15392 -0.17740 -0.09704 0.02429 -0.00618 41 17 S 1S 0.50145 -0.06004 -0.23966 -0.18722 0.27520 42 1PX -0.19873 0.07127 0.01549 -0.09700 0.08622 43 1PY 0.06799 0.32494 0.10846 -0.13172 -0.06156 44 1PZ -0.00003 -0.00006 0.00000 0.00006 -0.00004 45 1D 0 -0.05954 -0.00767 0.02175 0.02647 -0.02256 46 1D+1 -0.00001 0.00001 0.00001 0.00000 -0.00001 47 1D-1 -0.00002 -0.00001 0.00001 0.00001 -0.00001 48 1D+2 -0.02405 -0.04658 0.00005 0.03737 0.00280 49 1D-2 0.00946 -0.05023 -0.02691 0.00651 0.01145 50 18 O 1S 0.46199 0.59196 0.08597 -0.25040 -0.10841 51 1PX -0.11102 -0.09234 -0.10127 -0.18429 0.09630 52 1PY -0.16874 -0.02959 0.08703 0.17065 -0.11577 53 1PZ 0.00003 0.00000 -0.00001 -0.00001 0.00000 54 19 O 1S 0.01692 -0.01070 -0.06606 -0.11048 0.21079 55 1PX -0.05353 0.01832 0.06012 0.06531 -0.11044 56 1PY 0.00833 0.02451 0.00089 -0.02480 0.01086 57 1PZ 0.00001 -0.00001 -0.00002 -0.00001 0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -0.90781 -0.89859 -0.82462 -0.79992 -0.69762 1 1 C 1S 0.28093 0.22591 0.07207 -0.00144 -0.16014 2 1PX 0.11480 -0.11704 0.22665 0.06423 0.24976 3 1PY 0.10106 0.04661 0.12986 -0.09643 -0.05802 4 1PZ 0.00000 -0.00001 -0.00002 0.00002 -0.00004 5 2 C 1S -0.26983 0.09217 -0.23119 0.05258 0.12628 6 1PX 0.12711 0.08992 -0.08844 0.19425 -0.26422 7 1PY 0.16591 0.10852 0.02077 -0.27231 -0.11396 8 1PZ -0.00002 -0.00001 -0.00002 0.00008 -0.00004 9 3 C 1S -0.30522 -0.09449 0.09729 0.26304 -0.08381 10 1PX 0.12381 -0.10352 -0.01582 0.10210 -0.02512 11 1PY -0.09983 0.01914 -0.26581 0.17704 0.18654 12 1PZ 0.00004 -0.00002 0.00006 -0.00004 -0.00006 13 4 C 1S 0.16868 -0.11430 0.11018 -0.02928 0.12977 14 1PX 0.13678 0.12756 -0.13898 -0.19021 0.15150 15 1PY -0.06756 0.00143 -0.19547 0.09383 -0.15182 16 1PZ 0.00003 -0.00004 0.00004 -0.00003 0.00005 17 5 H 1S -0.03339 -0.06628 0.12257 -0.21606 -0.04544 18 6 H 1S 0.14861 0.12263 0.06620 -0.04069 -0.11191 19 7 C 1S -0.12652 -0.17191 0.18543 -0.29881 0.09682 20 1PX -0.15464 0.14288 -0.17633 -0.10337 0.23508 21 1PY 0.01359 0.03898 0.04058 -0.15907 -0.10988 22 1PZ -0.00002 0.00001 -0.00002 0.00000 0.00004 23 8 C 1S -0.05350 0.20135 0.11606 -0.29518 -0.17711 24 1PX -0.19525 -0.13257 0.22538 0.09322 -0.19824 25 1PY -0.06754 -0.02466 -0.03937 0.15724 0.14261 26 1PZ -0.00001 -0.00001 0.00003 -0.00003 -0.00006 27 9 H 1S 0.09842 -0.03944 0.11160 -0.05520 0.11997 28 10 C 1S 0.33756 0.19471 -0.25451 0.03430 0.14043 29 1PX -0.10937 0.07114 0.06159 -0.19170 0.02749 30 1PY 0.04515 -0.13259 0.04194 0.23522 -0.02922 31 1PZ -0.00004 0.00003 0.00001 -0.00009 0.00000 32 11 C 1S 0.26165 -0.20360 0.10431 0.24830 -0.20923 33 1PX -0.09908 -0.02243 0.04056 -0.14330 0.22115 34 1PY -0.13131 -0.13544 0.21714 -0.14586 -0.15328 35 1PZ 0.00002 0.00002 -0.00004 0.00002 0.00006 36 12 H 1S -0.00284 0.09184 0.09721 -0.21405 -0.18876 37 13 H 1S 0.18281 0.10061 -0.15511 0.01862 0.06192 38 14 H 1S 0.14407 -0.10341 0.06633 0.16002 -0.25889 39 15 H 1S 0.14861 0.12264 0.06622 -0.04072 -0.11187 40 16 H 1S 0.09841 -0.03941 0.11163 -0.05521 0.11997 41 17 S 1S -0.04830 0.22695 -0.15908 -0.10105 -0.15417 42 1PX -0.13365 0.26183 0.15256 0.06735 -0.02108 43 1PY -0.18536 -0.07644 -0.08421 0.01096 -0.19467 44 1PZ 0.00008 -0.00009 -0.00002 -0.00004 0.00006 45 1D 0 0.01225 -0.01421 0.00903 0.00481 0.00474 46 1D+1 0.00000 -0.00002 -0.00001 0.00000 -0.00001 47 1D-1 0.00000 0.00001 0.00001 0.00001 0.00000 48 1D+2 0.01713 0.03639 0.02724 0.04294 0.00812 49 1D-2 0.02125 -0.01207 -0.00551 -0.01937 0.02435 50 18 O 1S -0.05786 -0.14202 0.17645 -0.03507 0.20792 51 1PX -0.22064 0.00731 -0.09977 -0.07997 -0.11635 52 1PY 0.20553 -0.00543 0.28661 0.06705 0.31618 53 1PZ 0.00000 -0.00002 -0.00004 -0.00001 -0.00005 54 19 O 1S -0.17266 0.61349 0.42979 0.33979 0.11130 55 1PX 0.04723 -0.18151 -0.02575 -0.00495 0.04598 56 1PY -0.03597 0.01886 -0.01163 0.00314 -0.05418 57 1PZ -0.00001 0.00004 0.00001 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.67662 -0.66973 -0.64624 -0.59462 -0.59262 1 1 C 1S 0.08289 0.00005 0.08772 0.00008 0.04475 2 1PX 0.19610 0.00006 -0.16726 0.00016 0.06505 3 1PY 0.04151 0.00008 0.28629 0.00080 0.33983 4 1PZ -0.00011 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0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.02506 47 1D-1 0.00000 0.04501 48 1D+2 0.00000 0.00000 0.08542 49 1D-2 0.00000 0.00000 0.00000 0.09012 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.80123 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.38834 52 1PY 0.00000 1.54130 53 1PZ 0.00000 0.00000 1.69675 54 19 O 1S 0.00000 0.00000 0.00000 1.95289 55 1PX 0.00000 0.00000 0.00000 0.00000 1.41261 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.83339 57 1PZ 0.00000 1.57874 Gross orbital populations: 1 1 1 C 1S 1.05423 2 1PX 0.87151 3 1PY 1.03206 4 1PZ 1.15409 5 2 C 1S 1.09721 6 1PX 0.98206 7 1PY 0.98652 8 1PZ 1.02169 9 3 C 1S 1.05953 10 1PX 0.87393 11 1PY 0.94577 12 1PZ 0.99754 13 4 C 1S 1.09112 14 1PX 1.22606 15 1PY 1.33664 16 1PZ 1.21336 17 5 H 1S 0.84543 18 6 H 1S 0.84802 19 7 C 1S 1.10534 20 1PX 0.96507 21 1PY 1.06834 22 1PZ 1.00484 23 8 C 1S 1.11003 24 1PX 0.98677 25 1PY 1.07161 26 1PZ 1.03827 27 9 H 1S 0.73284 28 10 C 1S 1.10517 29 1PX 1.02475 30 1PY 1.00682 31 1PZ 0.98227 32 11 C 1S 1.10605 33 1PX 1.05686 34 1PY 0.98468 35 1PZ 1.00101 36 12 H 1S 0.84352 37 13 H 1S 0.84872 38 14 H 1S 0.84576 39 15 H 1S 0.84802 40 16 H 1S 0.73286 41 17 S 1S 1.88670 42 1PX 0.83110 43 1PY 0.76914 44 1PZ 0.76005 45 1D 0 0.19579 46 1D+1 0.02506 47 1D-1 0.04501 48 1D+2 0.08542 49 1D-2 0.09012 50 18 O 1S 1.80123 51 1PX 1.38834 52 1PY 1.54130 53 1PZ 1.69675 54 19 O 1S 1.95289 55 1PX 1.41261 56 1PY 1.83339 57 1PZ 1.57874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111893 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.087481 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.876766 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.867180 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845427 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848015 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.143584 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206677 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.732838 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.119012 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148599 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843524 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848716 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845763 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848022 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.732865 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.688394 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.427612 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.777631 Mulliken charges: 1 1 C -0.111893 2 C -0.087481 3 C 0.123234 4 C -0.867180 5 H 0.154573 6 H 0.151985 7 C -0.143584 8 C -0.206677 9 H 0.267162 10 C -0.119012 11 C -0.148599 12 H 0.156476 13 H 0.151284 14 H 0.154237 15 H 0.151978 16 H 0.267135 17 S 1.311606 18 O -0.427612 19 O -0.777631 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.192070 2 C -0.087481 3 C 0.123234 4 C -0.332883 7 C 0.010989 8 C -0.050201 10 C 0.032272 11 C 0.005638 17 S 1.311606 18 O -0.427612 19 O -0.777631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4533 Y= -0.7088 Z= 0.0014 Tot= 7.4869 N-N= 3.453430576286D+02 E-N=-6.174379854477D+02 KE=-3.474340208904D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.257673 -1.121137 2 O -1.142167 -1.033212 3 O -1.113745 -1.082958 4 O -1.038439 -0.988050 5 O -0.981045 -0.936043 6 O -0.907805 -0.857342 7 O -0.898593 -0.817801 8 O -0.824620 -0.744033 9 O -0.799923 -0.760370 10 O -0.697618 -0.632444 11 O -0.676619 -0.607386 12 O -0.669735 -0.595946 13 O -0.646240 -0.575977 14 O -0.594620 -0.560439 15 O -0.592624 -0.582450 16 O -0.576018 -0.515135 17 O -0.549387 -0.467025 18 O -0.543747 -0.506125 19 O -0.507918 -0.454366 20 O -0.504165 -0.446937 21 O -0.486937 -0.415309 22 O -0.461283 -0.415775 23 O -0.449625 -0.391530 24 O -0.439822 -0.375335 25 O -0.379414 -0.391282 26 O -0.357426 -0.379074 27 O -0.349189 -0.265956 28 O -0.341506 -0.254634 29 O -0.231950 -0.197630 30 V -0.018190 -0.219112 31 V -0.010256 -0.283184 32 V -0.007053 -0.224493 33 V 0.046975 -0.129056 34 V 0.072552 -0.244142 35 V 0.077625 -0.160856 36 V 0.119723 -0.194460 37 V 0.124410 -0.149819 38 V 0.145072 -0.128660 39 V 0.151006 -0.190569 40 V 0.151280 -0.264529 41 V 0.154352 -0.185504 42 V 0.157474 -0.235033 43 V 0.161553 -0.144257 44 V 0.172645 -0.193251 45 V 0.185116 -0.246336 46 V 0.189450 -0.248711 47 V 0.189767 -0.253623 48 V 0.197325 -0.237115 49 V 0.203953 -0.226209 50 V 0.204451 -0.227941 51 V 0.207692 -0.212842 52 V 0.214959 -0.227235 53 V 0.298478 -0.092476 54 V 0.328784 -0.119758 55 V 0.347776 -0.123120 56 V 0.356150 -0.087474 57 V 0.371013 -0.053569 Total kinetic energy from orbitals=-3.474340208904D+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 0.047800141 -0.068416831 -0.000014322 2 6 0.028407760 0.081094472 0.000008368 3 6 0.097839157 0.000908385 -0.000016803 4 6 0.131350917 0.316237512 0.000040364 5 1 -0.001941581 0.004488444 -0.000012895 6 1 0.004479390 -0.022105310 0.023476661 7 6 -0.012185238 -0.015107888 0.000017696 8 6 -0.019226273 -0.000913552 0.000002996 9 1 -0.014887703 0.041535996 0.037026074 10 6 0.018086071 -0.000824782 -0.000036084 11 6 0.008217976 0.016132139 0.000018340 12 1 0.003546262 -0.004057751 0.000001139 13 1 -0.002540118 -0.004163868 0.000012862 14 1 -0.004943337 -0.000182782 -0.000002905 15 1 0.004480054 -0.022106507 -0.023476299 16 1 -0.014892209 0.041572054 -0.036995375 17 16 -0.415624460 -0.289030685 -0.000027411 18 8 0.039640985 -0.115839508 -0.000034710 19 8 0.102392209 0.040780462 0.000012305 ------------------------------------------------------------------- Cartesian Forces: Max 0.415624460 RMS 0.087345019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.411446003 RMS 0.050687882 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01805 0.01815 0.01830 0.02013 0.02019 Eigenvalues --- 0.02129 0.02159 0.02196 0.02288 0.02378 Eigenvalues --- 0.04477 0.05346 0.05864 0.06346 0.08099 Eigenvalues --- 0.08327 0.12386 0.12795 0.12960 0.13346 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22498 0.23257 0.23975 0.24556 0.25000 Eigenvalues --- 0.25000 0.33644 0.33648 0.33686 0.33688 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38140 Eigenvalues --- 0.39757 0.39803 0.40373 0.41529 0.42250 Eigenvalues --- 0.42726 0.48510 0.49253 0.49830 1.07589 Eigenvalues --- 1.34051 RFO step: Lambda=-2.20482934D-01 EMin= 1.80484882D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.04095937 RMS(Int)= 0.00037187 Iteration 2 RMS(Cart)= 0.00053242 RMS(Int)= 0.00012889 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00012889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68721 0.10964 0.00000 0.08837 0.08815 2.77536 R2 2.02201 0.03160 0.00000 0.03355 0.03355 2.05556 R3 2.02201 0.03160 0.00000 0.03356 0.03356 2.05556 R4 2.59422 0.08029 0.00000 0.06609 0.06607 2.66029 R5 2.68127 0.03233 0.00000 0.01421 0.01397 2.69524 R6 2.68725 -0.00364 0.00000 -0.00559 -0.00562 2.68164 R7 2.68666 0.09096 0.00000 0.09364 0.09366 2.78032 R8 2.68735 -0.00397 0.00000 -0.00422 -0.00423 2.68312 R9 2.02201 0.05545 0.00000 0.05888 0.05888 2.08089 R10 2.02201 0.05545 0.00000 0.05889 0.05889 2.08090 R11 2.59524 0.41145 0.00000 0.16719 0.16741 2.76265 R12 2.07928 -0.00486 0.00000 -0.00549 -0.00549 2.07378 R13 2.59448 0.01060 0.00000 0.00954 0.00955 2.60404 R14 2.59433 0.00824 0.00000 0.00898 0.00901 2.60334 R15 2.07936 -0.00530 0.00000 -0.00599 -0.00599 2.07337 R16 2.67628 -0.01209 0.00000 -0.00932 -0.00928 2.66700 R17 2.07863 -0.00488 0.00000 -0.00551 -0.00551 2.07312 R18 2.07860 -0.00495 0.00000 -0.00559 -0.00559 2.07301 R19 2.67590 0.15992 0.00000 0.08176 0.08195 2.75785 R20 3.15584 -0.10869 0.00000 -0.11070 -0.11070 3.04514 A1 1.86869 0.00563 0.00000 0.02083 0.02081 1.88950 A2 1.86869 0.00563 0.00000 0.02083 0.02081 1.88950 A3 2.10330 0.00512 0.00000 -0.03252 -0.03278 2.07052 A4 1.87554 -0.00354 0.00000 -0.00718 -0.00746 1.86807 A5 1.86869 -0.00690 0.00000 -0.00036 -0.00013 1.86856 A6 1.86869 -0.00690 0.00000 -0.00035 -0.00012 1.86857 A7 2.07862 0.05664 0.00000 0.03150 0.03107 2.10968 A8 2.12407 -0.04196 0.00000 -0.02503 -0.02471 2.09936 A9 2.08050 -0.01468 0.00000 -0.00647 -0.00636 2.07414 A10 2.08061 0.02449 0.00000 0.02035 0.02016 2.10077 A11 2.07798 -0.00011 0.00000 -0.00113 -0.00113 2.07685 A12 2.12459 -0.02437 0.00000 -0.01922 -0.01903 2.10556 A13 1.86892 0.00880 0.00000 0.00012 0.00023 1.86915 A14 1.86892 0.00879 0.00000 0.00011 0.00022 1.86914 A15 2.10235 -0.04692 0.00000 -0.03046 -0.03011 2.07224 A16 1.87569 -0.01304 0.00000 -0.02001 -0.02026 1.85543 A17 1.86892 0.02186 0.00000 0.02461 0.02447 1.89339 A18 1.86892 0.02188 0.00000 0.02464 0.02450 1.89341 A19 2.07068 -0.00483 0.00000 -0.00252 -0.00248 2.06819 A20 2.10307 0.01080 0.00000 0.00692 0.00685 2.10992 A21 2.10944 -0.00597 0.00000 -0.00441 -0.00437 2.10508 A22 2.10398 0.00557 0.00000 0.00446 0.00441 2.10839 A23 2.06981 -0.00178 0.00000 -0.00057 -0.00055 2.06926 A24 2.10940 -0.00378 0.00000 -0.00388 -0.00386 2.10554 A25 2.10080 -0.00202 0.00000 -0.00238 -0.00237 2.09842 A26 2.10573 0.00094 0.00000 0.00108 0.00108 2.10680 A27 2.07666 0.00107 0.00000 0.00130 0.00130 2.07796 A28 2.10005 0.00044 0.00000 -0.00140 -0.00140 2.09865 A29 2.10635 -0.00029 0.00000 0.00059 0.00059 2.10694 A30 2.07679 -0.00016 0.00000 0.00081 0.00081 2.07759 A31 2.10053 -0.05265 0.00000 -0.02517 -0.02479 2.07574 A32 2.29403 -0.00253 0.00000 -0.02602 -0.02621 2.26783 A33 1.88862 0.05518 0.00000 0.05119 0.05100 1.93962 A34 2.10096 0.01333 0.00000 0.03629 0.03645 2.13741 D1 -2.13774 0.00067 0.00000 0.00590 0.00612 -2.13162 D2 1.00377 0.00067 0.00000 0.00591 0.00613 1.00990 D3 2.13834 -0.00067 0.00000 -0.00591 -0.00613 2.13220 D4 -1.00334 -0.00067 0.00000 -0.00591 -0.00613 -1.00947 D5 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00029 D6 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14138 D7 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D8 2.13785 0.00537 0.00000 0.00430 0.00435 2.14220 D9 -2.13823 -0.00536 0.00000 -0.00431 -0.00436 -2.14259 D10 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D11 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 D12 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D14 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00023 D15 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 3.14128 0.00001 0.00000 0.00002 0.00002 3.14129 D17 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D18 2.13777 0.00326 0.00000 0.01147 0.01153 2.14931 D19 -2.13791 -0.00327 0.00000 -0.01148 -0.01154 -2.14945 D20 -0.00007 0.00001 0.00000 0.00001 0.00001 -0.00006 D21 -1.00390 0.00327 0.00000 0.01147 0.01153 -0.99236 D22 1.00360 -0.00327 0.00000 -0.01148 -0.01154 0.99206 D23 3.14145 0.00001 0.00000 0.00001 0.00001 3.14146 D24 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D25 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D26 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D27 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D28 0.00018 -0.00002 0.00000 -0.00003 -0.00003 0.00015 D29 -3.14115 0.00001 0.00000 0.00003 0.00003 -3.14113 D30 -2.13766 0.00303 0.00000 0.00033 0.00052 -2.13715 D31 1.00419 0.00306 0.00000 0.00039 0.00057 1.00476 D32 2.13803 -0.00305 0.00000 -0.00038 -0.00056 2.13746 D33 -1.00331 -0.00303 0.00000 -0.00032 -0.00051 -1.00382 D34 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D35 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D36 -3.14120 -0.00001 0.00000 -0.00002 -0.00002 -3.14122 D37 0.00023 0.00000 0.00000 -0.00001 -0.00001 0.00022 D38 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D39 3.14131 0.00001 0.00000 0.00001 0.00001 3.14133 D40 -3.14149 -0.00001 0.00000 -0.00001 -0.00001 -3.14150 D41 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D42 -0.00014 0.00001 0.00000 0.00001 0.00001 -0.00012 D43 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D44 -3.14140 0.00000 0.00000 -0.00001 -0.00001 -3.14141 D45 0.00035 -0.00001 0.00000 -0.00002 -0.00002 0.00033 D46 -0.00005 0.00001 0.00000 0.00002 0.00002 -0.00003 D47 3.14134 -0.00001 0.00000 -0.00003 -0.00003 3.14131 Item Value Threshold Converged? Maximum Force 0.411446 0.000450 NO RMS Force 0.050688 0.000300 NO Maximum Displacement 0.145346 0.001800 NO RMS Displacement 0.040930 0.001200 NO Predicted change in Energy=-1.050533D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.523582 -1.147713 0.000253 2 6 0 -2.814899 0.138649 0.000267 3 6 0 -3.533899 1.370416 0.000634 4 6 0 -5.005179 1.372794 0.000801 5 1 0 -0.848713 -0.776887 0.000014 6 1 0 -3.206603 -1.711490 0.874835 7 6 0 -1.396282 0.174140 0.000006 8 6 0 -2.808319 2.590864 0.000742 9 1 0 -5.327829 1.948601 0.882218 10 6 0 -1.430692 2.592529 0.000466 11 6 0 -0.718642 1.374007 0.000020 12 1 0 -3.368603 3.534198 0.001002 13 1 0 -0.871562 3.536397 0.000297 14 1 0 0.378082 1.398180 -0.000165 15 1 0 -3.206597 -1.711477 -0.874335 16 1 0 -5.328017 1.949144 -0.880196 17 16 0 -5.709992 0.091982 0.000507 18 8 0 -4.931334 -1.142326 0.000255 19 8 0 -7.291193 -0.218622 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468659 0.000000 3 C 2.518150 1.426258 0.000000 4 C 2.923710 2.514048 1.471282 0.000000 5 H 2.700451 2.168892 3.438188 4.679459 0.000000 6 H 1.087756 2.083582 3.220170 3.675815 2.682990 7 C 2.504536 1.419060 2.449588 3.802749 1.097399 8 C 3.806383 2.452223 1.419844 2.511949 3.896383 9 H 3.690573 3.220029 2.080787 1.101160 5.316865 10 C 4.285977 2.817367 2.432497 3.776865 3.419308 11 C 3.771838 2.433187 2.815259 4.286537 2.154823 12 H 4.684475 3.440399 2.170086 2.711097 4.993527 13 H 5.382760 3.914237 3.432130 4.665616 4.313345 14 H 4.658815 3.432425 3.912079 5.383320 2.497187 15 H 1.087757 2.083584 3.220367 3.676069 2.682827 16 H 3.690758 3.220073 2.080781 1.101163 5.316971 17 S 2.513410 2.895469 2.523841 1.461930 4.938316 18 O 1.407762 2.473903 2.875187 2.516203 4.098944 19 O 3.880477 4.490529 4.079498 2.785402 6.466622 6 7 8 9 10 6 H 0.000000 7 C 2.756481 0.000000 8 C 4.408278 2.799000 0.000000 9 H 4.230357 4.402734 2.745438 0.000000 10 C 4.737400 2.418634 1.377629 4.047198 0.000000 11 C 4.059007 1.377997 2.418159 4.727900 1.411316 12 H 5.320439 3.896157 1.097178 2.670061 2.154586 13 H 5.810125 3.402955 2.155241 4.812193 1.097048 14 H 4.825519 2.155607 3.402300 5.799913 2.167518 15 H 1.749170 2.756314 4.408460 4.580532 4.737466 16 H 4.580477 4.402719 2.745311 1.762414 4.047055 17 S 3.206855 4.314492 3.829375 2.090573 4.956324 18 O 2.015821 3.772224 4.294636 3.238657 5.118949 19 O 4.435970 5.907980 5.290498 3.054493 6.499849 11 12 13 14 15 11 C 0.000000 12 H 3.418878 0.000000 13 H 2.167791 2.497043 0.000000 14 H 1.096990 4.312798 2.476607 0.000000 15 H 4.058895 5.320674 5.810125 4.825356 0.000000 16 H 4.727780 2.669871 4.811927 5.799792 4.230910 17 S 5.153364 4.163046 5.939226 6.226620 3.206992 18 O 4.907006 4.930721 6.194530 5.885922 2.015827 19 O 6.762758 5.428662 7.437193 7.837846 4.435880 16 17 18 19 16 H 0.000000 17 S 2.090596 0.000000 18 O 3.238786 1.459392 0.000000 19 O 3.054185 1.611419 2.534199 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321957 1.710513 -0.000123 2 6 0 -0.805290 0.769092 -0.000110 3 6 0 -0.582397 -0.639641 0.000258 4 6 0 0.787689 -1.175864 0.000424 5 1 0 -2.305097 2.335832 -0.000362 6 1 0 0.231219 2.350893 0.874459 7 6 0 -2.140048 1.250915 -0.000370 8 6 0 -1.701464 -1.513510 0.000365 9 1 0 0.879345 -1.829513 0.881842 10 6 0 -2.985751 -1.015046 0.000089 11 6 0 -3.206975 0.378824 -0.000356 12 1 0 -1.521775 -2.595873 0.000626 13 1 0 -3.849334 -1.691609 -0.000079 14 1 0 -4.237684 0.754360 -0.000541 15 1 0 0.231209 2.350883 -0.874711 16 1 0 0.879323 -1.830087 -0.880572 17 16 0 1.909315 -0.238211 0.000131 18 8 0 1.631755 1.194543 -0.000121 19 8 0 3.495424 -0.522693 -0.000357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6625176 0.6828041 0.5470945 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0210031211 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000125 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119841529626 A.U. after 19 cycles NFock= 18 Conv=0.38D-08 -V/T= 1.0035 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 0.033117165 -0.032893996 -0.000013530 2 6 0.002195145 0.047777386 0.000009818 3 6 0.046888899 -0.010832172 -0.000013563 4 6 0.106705283 0.219179455 0.000008988 5 1 -0.001038814 0.003320667 -0.000012131 6 1 0.000284917 -0.010988134 0.012474189 7 6 -0.013285852 -0.013178872 0.000016916 8 6 -0.018839799 -0.003939231 0.000002416 9 1 -0.006141113 0.022607873 0.015315939 10 6 0.013937569 -0.001264401 -0.000032663 11 6 0.006045633 0.012500551 0.000016720 12 1 0.002738306 -0.002814862 0.000001203 13 1 -0.002255106 -0.002836283 0.000012046 14 1 -0.003636226 -0.000587437 -0.000002942 15 1 0.000286160 -0.010988539 -0.012473769 16 1 -0.006140385 0.022628482 -0.015297492 17 16 -0.310757375 -0.200577892 0.000010391 18 8 0.058774241 -0.074578164 -0.000027760 19 8 0.091121353 0.037465570 0.000005224 ------------------------------------------------------------------- Cartesian Forces: Max 0.310757375 RMS 0.062830335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.269907448 RMS 0.033200637 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.13D-01 DEPred=-1.05D-01 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0345D-01 Trust test= 1.07D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07518737 RMS(Int)= 0.01337329 Iteration 2 RMS(Cart)= 0.01753221 RMS(Int)= 0.00073805 Iteration 3 RMS(Cart)= 0.00011245 RMS(Int)= 0.00073393 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00073393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77536 0.04771 0.17630 0.00000 0.17511 2.95047 R2 2.05556 0.01581 0.06711 0.00000 0.06711 2.12267 R3 2.05556 0.01581 0.06711 0.00000 0.06711 2.12267 R4 2.66029 0.03381 0.13213 0.00000 0.13206 2.79235 R5 2.69524 0.00846 0.02793 0.00000 0.02663 2.72186 R6 2.68164 -0.00669 -0.01124 0.00000 -0.01138 2.67025 R7 2.78032 0.03267 0.18732 0.00000 0.18735 2.96767 R8 2.68312 -0.00759 -0.00846 0.00000 -0.00855 2.67457 R9 2.08089 0.02588 0.11777 0.00000 0.11777 2.19866 R10 2.08090 0.02588 0.11778 0.00000 0.11778 2.19867 R11 2.76265 0.26991 0.33482 0.00000 0.33600 3.09864 R12 2.07378 -0.00340 -0.01099 0.00000 -0.01099 2.06280 R13 2.60404 0.00737 0.01911 0.00000 0.01920 2.62324 R14 2.60334 0.00632 0.01802 0.00000 0.01817 2.62151 R15 2.07337 -0.00382 -0.01199 0.00000 -0.01199 2.06138 R16 2.66700 -0.00948 -0.01855 0.00000 -0.01831 2.64869 R17 2.07312 -0.00359 -0.01102 0.00000 -0.01102 2.06210 R18 2.07301 -0.00365 -0.01117 0.00000 -0.01117 2.06184 R19 2.75785 0.11287 0.16390 0.00000 0.16488 2.92273 R20 3.04514 -0.09663 -0.22140 0.00000 -0.22140 2.82374 A1 1.88950 0.00379 0.04162 0.00000 0.04136 1.93086 A2 1.88950 0.00379 0.04162 0.00000 0.04136 1.93086 A3 2.07052 0.00297 -0.06555 0.00000 -0.06693 2.00359 A4 1.86807 -0.00101 -0.01493 0.00000 -0.01663 1.85144 A5 1.86856 -0.00502 -0.00026 0.00000 0.00116 1.86973 A6 1.86857 -0.00502 -0.00025 0.00000 0.00118 1.86975 A7 2.10968 0.03857 0.06214 0.00000 0.05973 2.16941 A8 2.09936 -0.03137 -0.04943 0.00000 -0.04765 2.05171 A9 2.07414 -0.00720 -0.01271 0.00000 -0.01208 2.06206 A10 2.10077 0.01989 0.04032 0.00000 0.03918 2.13995 A11 2.07685 0.00139 -0.00226 0.00000 -0.00222 2.07464 A12 2.10556 -0.02128 -0.03806 0.00000 -0.03697 2.06859 A13 1.86915 0.00532 0.00046 0.00000 0.00115 1.87030 A14 1.86914 0.00532 0.00044 0.00000 0.00113 1.87027 A15 2.07224 -0.02862 -0.06022 0.00000 -0.05821 2.01403 A16 1.85543 -0.00904 -0.04051 0.00000 -0.04190 1.81353 A17 1.89339 0.01397 0.04894 0.00000 0.04808 1.94146 A18 1.89341 0.01398 0.04900 0.00000 0.04813 1.94155 A19 2.06819 -0.00251 -0.00496 0.00000 -0.00476 2.06343 A20 2.10992 0.00659 0.01370 0.00000 0.01329 2.12321 A21 2.10508 -0.00408 -0.00874 0.00000 -0.00853 2.09654 A22 2.10839 0.00346 0.00881 0.00000 0.00852 2.11691 A23 2.06926 -0.00078 -0.00110 0.00000 -0.00095 2.06831 A24 2.10554 -0.00268 -0.00772 0.00000 -0.00757 2.09797 A25 2.09842 -0.00272 -0.00475 0.00000 -0.00470 2.09372 A26 2.10680 0.00085 0.00216 0.00000 0.00214 2.10894 A27 2.07796 0.00187 0.00259 0.00000 0.00257 2.08052 A28 2.09865 -0.00151 -0.00280 0.00000 -0.00281 2.09584 A29 2.10694 0.00023 0.00118 0.00000 0.00119 2.10813 A30 2.07759 0.00128 0.00162 0.00000 0.00163 2.07922 A31 2.07574 -0.04364 -0.04959 0.00000 -0.04746 2.02828 A32 2.26783 -0.00741 -0.05242 0.00000 -0.05348 2.21434 A33 1.93962 0.05105 0.10201 0.00000 0.10094 2.04056 A34 2.13741 0.01083 0.07290 0.00000 0.07369 2.21110 D1 -2.13162 0.00140 0.01225 0.00000 0.01356 -2.11805 D2 1.00990 0.00140 0.01226 0.00000 0.01357 1.02347 D3 2.13220 -0.00140 -0.01227 0.00000 -0.01358 2.11862 D4 -1.00947 -0.00139 -0.01226 0.00000 -0.01357 -1.02304 D5 0.00029 0.00000 -0.00002 0.00000 -0.00002 0.00026 D6 -3.14138 0.00000 -0.00001 0.00000 -0.00001 -3.14140 D7 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00020 D8 2.14220 0.00297 0.00870 0.00000 0.00898 2.15118 D9 -2.14259 -0.00297 -0.00872 0.00000 -0.00901 -2.15159 D10 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D11 3.14151 0.00000 0.00001 0.00000 0.00001 3.14152 D12 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D14 -0.00023 0.00000 0.00002 0.00000 0.00002 -0.00020 D15 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D16 3.14129 0.00001 0.00003 0.00000 0.00003 3.14133 D17 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D18 2.14931 0.00268 0.02306 0.00000 0.02342 2.17272 D19 -2.14945 -0.00268 -0.02308 0.00000 -0.02343 -2.17288 D20 -0.00006 0.00001 0.00002 0.00000 0.00002 -0.00004 D21 -0.99236 0.00268 0.02306 0.00000 0.02342 -0.96895 D22 0.99206 -0.00268 -0.02308 0.00000 -0.02343 0.96863 D23 3.14146 0.00001 0.00002 0.00000 0.00002 3.14148 D24 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D25 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D26 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D27 0.00005 0.00000 0.00001 0.00000 0.00001 0.00006 D28 0.00015 -0.00002 -0.00006 0.00000 -0.00005 0.00010 D29 -3.14113 0.00002 0.00005 0.00000 0.00005 -3.14107 D30 -2.13715 0.00201 0.00103 0.00000 0.00206 -2.13509 D31 1.00476 0.00204 0.00114 0.00000 0.00217 1.00693 D32 2.13746 -0.00203 -0.00113 0.00000 -0.00215 2.13531 D33 -1.00382 -0.00200 -0.00101 0.00000 -0.00204 -1.00586 D34 0.00014 0.00000 -0.00001 0.00000 -0.00002 0.00012 D35 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D36 -3.14122 -0.00001 -0.00005 0.00000 -0.00005 -3.14127 D37 0.00022 0.00000 -0.00002 0.00000 -0.00002 0.00020 D38 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00003 D39 3.14133 0.00001 0.00003 0.00000 0.00003 3.14135 D40 -3.14150 0.00000 -0.00002 0.00000 -0.00002 -3.14152 D41 -0.00022 0.00000 0.00002 0.00000 0.00002 -0.00020 D42 -0.00012 0.00000 0.00002 0.00000 0.00002 -0.00010 D43 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14157 D44 -3.14141 0.00000 -0.00002 0.00000 -0.00002 -3.14143 D45 0.00033 -0.00001 -0.00004 0.00000 -0.00004 0.00029 D46 -0.00003 0.00001 0.00005 0.00000 0.00005 0.00002 D47 3.14131 -0.00002 -0.00006 0.00000 -0.00007 3.14124 Item Value Threshold Converged? Maximum Force 0.269907 0.000450 NO RMS Force 0.033201 0.000300 NO Maximum Displacement 0.299083 0.001800 NO RMS Displacement 0.081682 0.001200 NO Predicted change in Energy=-7.614637D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.469483 -1.261720 0.000231 2 6 0 -2.793401 0.145633 0.000273 3 6 0 -3.514501 1.392475 0.000634 4 6 0 -5.083349 1.462830 0.000824 5 1 0 -0.833345 -0.751822 0.000004 6 1 0 -3.147572 -1.855456 0.897774 7 6 0 -1.381138 0.192362 0.000020 8 6 0 -2.783665 2.604500 0.000728 9 1 0 -5.397981 2.106843 0.917309 10 6 0 -1.396430 2.609352 0.000448 11 6 0 -0.692192 1.397491 0.000030 12 1 0 -3.335746 3.545312 0.000990 13 1 0 -0.840415 3.548290 0.000300 14 1 0 0.398709 1.417127 -0.000161 15 1 0 -3.147554 -1.855415 -0.897334 16 1 0 -5.398146 2.107412 -0.915212 17 16 0 -5.852229 0.014541 0.000530 18 8 0 -4.946962 -1.239492 0.000240 19 8 0 -7.328457 -0.216875 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561323 0.000000 3 C 2.654576 1.440348 0.000000 4 C 3.166660 2.641755 1.570424 0.000000 5 H 2.684999 2.155747 3.433163 4.792412 0.000000 6 H 1.123269 2.221554 3.389477 3.944968 2.716550 7 C 2.544709 1.413036 2.447756 3.914136 1.091586 8 C 3.926577 2.458887 1.415319 2.567481 3.881836 9 H 3.988401 3.386906 2.213167 1.163481 5.463452 10 C 4.391213 2.832215 2.442748 3.861073 3.408014 11 C 3.845095 2.445860 2.822314 4.391643 2.153944 12 H 4.808891 3.442667 2.160245 2.718611 4.972662 13 H 5.481623 3.923293 3.434862 4.727751 4.300118 14 H 4.705224 3.436025 3.913288 5.482248 2.494454 15 H 1.123270 2.221557 3.389658 3.945218 2.716375 16 H 3.988587 3.386944 2.213148 1.163488 5.463537 17 S 2.703020 3.061635 2.713608 1.639731 5.077056 18 O 1.477646 2.560546 2.996530 2.705762 4.142423 19 O 3.997922 4.549522 4.139598 2.803912 6.517104 6 7 8 9 10 6 H 0.000000 7 C 2.849528 0.000000 8 C 4.563807 2.790250 0.000000 9 H 4.556812 4.543312 2.814681 0.000000 10 C 4.879160 2.417039 1.387243 4.135887 0.000000 11 C 4.173308 1.388158 2.414773 4.846548 1.401627 12 H 5.477949 3.881078 1.090834 2.676125 2.153362 13 H 5.943812 3.399210 2.160314 4.867246 1.091218 14 H 4.908380 2.160533 3.396669 5.909236 2.154977 15 H 1.795108 2.849362 4.563965 4.904777 4.879200 16 H 4.904725 4.543283 2.814526 1.832521 4.135711 17 S 3.408387 4.474626 4.015467 2.329066 5.156277 18 O 2.103042 3.842566 4.410911 3.498912 5.236400 19 O 4.579381 5.961383 5.349327 3.157188 6.570884 11 12 13 14 15 11 C 0.000000 12 H 3.406099 0.000000 13 H 2.155900 2.495333 0.000000 14 H 1.091078 4.298293 2.465214 0.000000 15 H 4.173184 5.478161 5.943792 4.908201 0.000000 16 H 4.846407 2.675907 4.866950 5.909089 4.557354 17 S 5.342147 4.335784 6.132345 6.406362 3.408542 18 O 5.005672 5.048798 6.307661 5.969408 2.103062 19 O 6.829802 5.485963 7.501411 7.898042 4.579301 16 17 18 19 16 H 0.000000 17 S 2.329138 0.000000 18 O 3.499055 1.546643 0.000000 19 O 3.156905 1.494257 2.591768 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293332 1.827949 -0.000147 2 6 0 -0.851326 0.766116 -0.000105 3 6 0 -0.637132 -0.658216 0.000255 4 6 0 0.796874 -1.298420 0.000446 5 1 0 -2.346338 2.319236 -0.000375 6 1 0 0.211312 2.498338 0.897396 7 6 0 -2.182526 1.240011 -0.000359 8 6 0 -1.761180 -1.518242 0.000350 9 1 0 0.853701 -2.012924 0.916930 10 6 0 -3.053750 -1.014549 0.000070 11 6 0 -3.265069 0.371056 -0.000348 12 1 0 -1.592141 -2.595899 0.000612 13 1 0 -3.915086 -1.684517 -0.000079 14 1 0 -4.287323 0.752432 -0.000539 15 1 0 0.211281 2.498307 -0.897712 16 1 0 0.853646 -2.013514 -0.915590 17 16 0 2.042874 -0.232493 0.000152 18 8 0 1.659952 1.265998 -0.000138 19 8 0 3.501252 -0.557974 -0.000366 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4684135 0.6509340 0.5186050 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 335.9859517422 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.214168829510E-01 A.U. after 19 cycles NFock= 18 Conv=0.30D-08 -V/T= 1.0006 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 0.004846747 0.013762293 -0.000010043 2 6 -0.027330240 0.002014831 0.000010094 3 6 -0.019124401 -0.022367164 -0.000008248 4 6 0.078126959 0.104052439 -0.000016756 5 1 0.000835149 0.001006997 -0.000010699 6 1 -0.007264135 0.008379157 -0.006119373 7 6 -0.014821271 -0.009673114 0.000015194 8 6 -0.017611990 -0.009482865 0.000001243 9 1 0.006675723 -0.010695443 -0.018777564 10 6 0.005987780 -0.001841073 -0.000025971 11 6 0.001963159 0.005488432 0.000013613 12 1 0.001125995 -0.000291395 0.000001339 13 1 -0.001661162 -0.000150134 0.000010448 14 1 -0.000971982 -0.001428657 -0.000003048 15 1 -0.007262969 0.008379229 0.006120412 16 1 0.006681882 -0.010701211 0.018774248 17 16 -0.137101439 -0.084044273 0.000052586 18 8 0.079862276 -0.019426115 -0.000014863 19 8 0.047043917 0.027018067 -0.000012612 ------------------------------------------------------------------- Cartesian Forces: Max 0.137101439 RMS 0.031472295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085805477 RMS 0.015013570 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01815 0.01826 0.02012 0.02021 Eigenvalues --- 0.02128 0.02159 0.02200 0.02289 0.02395 Eigenvalues --- 0.04382 0.05560 0.05847 0.06696 0.07962 Eigenvalues --- 0.08503 0.11889 0.12396 0.12495 0.12906 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22482 0.22540 0.23601 0.24201 0.24580 Eigenvalues --- 0.25002 0.33603 0.33647 0.33671 0.33687 Eigenvalues --- 0.34693 0.37230 0.37230 0.37230 0.37897 Eigenvalues --- 0.39454 0.39815 0.40743 0.42016 0.42563 Eigenvalues --- 0.45205 0.48511 0.49803 0.52532 0.69788 Eigenvalues --- 1.15910 RFO step: Lambda=-4.78404749D-02 EMin= 1.80544933D-02 Quartic linear search produced a step of 0.27175. Iteration 1 RMS(Cart)= 0.04677179 RMS(Int)= 0.00216720 Iteration 2 RMS(Cart)= 0.00273278 RMS(Int)= 0.00033359 Iteration 3 RMS(Cart)= 0.00001106 RMS(Int)= 0.00033350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95047 -0.03556 0.04759 -0.09346 -0.04643 2.90404 R2 2.12267 -0.01140 0.01824 -0.02987 -0.01163 2.11104 R3 2.12267 -0.01140 0.01824 -0.02987 -0.01163 2.11104 R4 2.79235 -0.03370 0.03589 -0.06611 -0.03022 2.76213 R5 2.72186 -0.02578 0.00724 -0.07917 -0.07253 2.64934 R6 2.67025 -0.01133 -0.00309 -0.03114 -0.03428 2.63598 R7 2.96767 -0.04719 0.05091 -0.10684 -0.05599 2.91169 R8 2.67457 -0.01402 -0.00232 -0.03696 -0.03930 2.63526 R9 2.19866 -0.02252 0.03200 -0.05878 -0.02678 2.17188 R10 2.19867 -0.02252 0.03201 -0.05879 -0.02678 2.17189 R11 3.09864 0.08581 0.09131 0.08768 0.17951 3.27815 R12 2.06280 -0.00045 -0.00299 -0.00153 -0.00452 2.05828 R13 2.62324 0.00160 0.00522 0.00560 0.01083 2.63407 R14 2.62151 0.00239 0.00494 0.00798 0.01296 2.63447 R15 2.06138 -0.00082 -0.00326 -0.00267 -0.00593 2.05545 R16 2.64869 -0.00434 -0.00498 -0.00596 -0.01088 2.63781 R17 2.06210 -0.00098 -0.00299 -0.00312 -0.00612 2.05598 R18 2.06184 -0.00100 -0.00304 -0.00319 -0.00623 2.05561 R19 2.92273 0.04069 0.04481 0.05096 0.09624 3.01897 R20 2.82374 -0.05066 -0.06017 -0.13262 -0.19278 2.63096 A1 1.93086 -0.00095 0.01124 0.00748 0.01820 1.94906 A2 1.93086 -0.00096 0.01124 0.00748 0.01818 1.94905 A3 2.00359 0.00608 -0.01819 -0.01369 -0.03264 1.97095 A4 1.85144 0.00422 -0.00452 0.03558 0.03009 1.88154 A5 1.86973 -0.00430 0.00032 -0.01705 -0.01629 1.85344 A6 1.86975 -0.00430 0.00032 -0.01702 -0.01625 1.85351 A7 2.16941 0.01476 0.01623 0.02138 0.03653 2.20594 A8 2.05171 -0.01781 -0.01295 -0.03815 -0.05036 2.00135 A9 2.06206 0.00305 -0.00328 0.01677 0.01383 2.07589 A10 2.13995 0.01151 0.01065 0.03048 0.04057 2.18052 A11 2.07464 0.00451 -0.00060 0.01255 0.01204 2.08668 A12 2.06859 -0.01603 -0.01005 -0.04303 -0.05261 2.01598 A13 1.87030 0.00069 0.00031 -0.00710 -0.00674 1.86356 A14 1.87027 0.00068 0.00031 -0.00715 -0.00678 1.86349 A15 2.01403 -0.00480 -0.01582 0.00418 -0.01090 2.00313 A16 1.81353 -0.00178 -0.01139 -0.01171 -0.02356 1.78997 A17 1.94146 0.00268 0.01306 0.00954 0.02231 1.96377 A18 1.94155 0.00270 0.01308 0.00962 0.02241 1.96396 A19 2.06343 0.00112 -0.00129 0.01013 0.00892 2.07236 A20 2.12321 0.00029 0.00361 -0.00591 -0.00248 2.12073 A21 2.09654 -0.00141 -0.00232 -0.00422 -0.00645 2.09010 A22 2.11691 -0.00002 0.00232 -0.00417 -0.00199 2.11491 A23 2.06831 0.00086 -0.00026 0.00689 0.00670 2.07501 A24 2.09797 -0.00084 -0.00206 -0.00272 -0.00471 2.09326 A25 2.09372 -0.00369 -0.00128 -0.00787 -0.00920 2.08452 A26 2.10894 0.00045 0.00058 -0.00393 -0.00332 2.10562 A27 2.08052 0.00324 0.00070 0.01180 0.01252 2.09305 A28 2.09584 -0.00414 -0.00076 -0.01136 -0.01220 2.08363 A29 2.10813 0.00062 0.00032 -0.00253 -0.00217 2.10596 A30 2.07922 0.00353 0.00044 0.01389 0.01437 2.09359 A31 2.02828 -0.03233 -0.01290 -0.08482 -0.09658 1.93170 A32 2.21434 -0.01123 -0.01453 -0.06553 -0.08064 2.13371 A33 2.04056 0.04357 0.02743 0.15036 0.17722 2.21778 A34 2.21110 0.00478 0.02002 0.04246 0.06304 2.27414 D1 -2.11805 0.00201 0.00369 0.02653 0.03084 -2.08721 D2 1.02347 0.00201 0.00369 0.02656 0.03088 1.05435 D3 2.11862 -0.00201 -0.00369 -0.02661 -0.03093 2.08769 D4 -1.02304 -0.00201 -0.00369 -0.02658 -0.03089 -1.05393 D5 0.00026 0.00000 -0.00001 -0.00006 -0.00006 0.00020 D6 -3.14140 0.00000 0.00000 -0.00003 -0.00003 -3.14142 D7 -0.00020 0.00000 0.00000 -0.00003 -0.00004 -0.00024 D8 2.15118 -0.00040 0.00244 -0.01244 -0.00972 2.14146 D9 -2.15159 0.00040 -0.00245 0.01236 0.00962 -2.14197 D10 -0.00015 0.00000 0.00000 0.00003 0.00004 -0.00012 D11 3.14152 0.00000 0.00000 0.00005 0.00005 3.14157 D12 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D13 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D14 -0.00020 0.00000 0.00001 0.00005 0.00006 -0.00015 D15 3.14159 0.00000 0.00000 -0.00002 -0.00003 3.14156 D16 3.14133 0.00000 0.00001 0.00008 0.00009 3.14142 D17 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D18 2.17272 0.00071 0.00636 0.00990 0.01632 2.18904 D19 -2.17288 -0.00071 -0.00637 -0.00984 -0.01627 -2.18915 D20 -0.00004 0.00001 0.00001 0.00007 0.00008 0.00004 D21 -0.96895 0.00071 0.00636 0.00989 0.01631 -0.95264 D22 0.96863 -0.00071 -0.00637 -0.00985 -0.01628 0.95235 D23 3.14148 0.00001 0.00001 0.00006 0.00006 3.14154 D24 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 D25 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D26 -3.14149 0.00000 0.00000 0.00001 0.00001 -3.14148 D27 0.00006 0.00000 0.00000 0.00003 0.00003 0.00010 D28 0.00010 -0.00001 -0.00001 -0.00015 -0.00016 -0.00006 D29 -3.14107 0.00002 0.00001 0.00022 0.00021 -3.14086 D30 -2.13509 0.00054 0.00056 -0.00150 -0.00070 -2.13578 D31 1.00693 0.00057 0.00059 -0.00114 -0.00033 1.00659 D32 2.13531 -0.00056 -0.00058 0.00122 0.00041 2.13572 D33 -1.00586 -0.00053 -0.00055 0.00158 0.00078 -1.00508 D34 0.00012 0.00000 0.00000 -0.00004 -0.00005 0.00008 D35 3.14159 0.00000 0.00000 0.00002 0.00003 -3.14157 D36 -3.14127 -0.00001 -0.00001 -0.00012 -0.00013 -3.14140 D37 0.00020 0.00000 -0.00001 -0.00006 -0.00006 0.00013 D38 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D39 3.14135 0.00001 0.00001 0.00008 0.00008 3.14144 D40 -3.14152 0.00000 -0.00001 -0.00005 -0.00006 -3.14158 D41 -0.00020 0.00000 0.00001 0.00005 0.00006 -0.00014 D42 -0.00010 0.00000 0.00001 0.00005 0.00006 -0.00004 D43 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D44 -3.14143 0.00000 -0.00001 -0.00005 -0.00006 -3.14149 D45 0.00029 -0.00001 -0.00001 -0.00011 -0.00013 0.00016 D46 0.00002 0.00001 0.00001 0.00013 0.00015 0.00018 D47 3.14124 -0.00003 -0.00002 -0.00024 -0.00030 3.14094 Item Value Threshold Converged? Maximum Force 0.085805 0.000450 NO RMS Force 0.015014 0.000300 NO Maximum Displacement 0.214163 0.001800 NO RMS Displacement 0.045856 0.001200 NO Predicted change in Energy=-2.838635D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.416898 -1.262308 0.000221 2 6 0 -2.811417 0.150138 0.000306 3 6 0 -3.520973 1.359290 0.000638 4 6 0 -5.056960 1.480963 0.000831 5 1 0 -0.869040 -0.755523 -0.000033 6 1 0 -3.108121 -1.843600 0.902829 7 6 0 -1.416976 0.185813 0.000058 8 6 0 -2.822943 2.566534 0.000702 9 1 0 -5.337152 2.142777 0.897718 10 6 0 -1.429115 2.594247 0.000412 11 6 0 -0.719119 1.392431 0.000060 12 1 0 -3.384351 3.498148 0.000970 13 1 0 -0.893301 3.541140 0.000320 14 1 0 0.368601 1.404191 -0.000153 15 1 0 -3.108094 -1.843485 -0.902453 16 1 0 -5.337260 2.143264 -0.895671 17 16 0 -5.905904 -0.031836 0.000669 18 8 0 -4.878538 -1.255252 0.000260 19 8 0 -7.296297 -0.103545 -0.000045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536754 0.000000 3 C 2.623663 1.401969 0.000000 4 C 3.196145 2.610279 1.540798 0.000000 5 H 2.597770 2.143141 3.391929 4.747688 0.000000 6 H 1.117114 2.208523 3.353043 3.957814 2.648123 7 C 2.469159 1.394898 2.409119 3.863534 1.089195 8 C 3.874638 2.416423 1.394520 2.483807 3.854062 9 H 4.010921 3.339954 2.171891 1.149309 5.400938 10 C 4.338698 2.807923 2.429196 3.794820 3.396269 11 C 3.784924 2.433311 2.802051 4.338744 2.153179 12 H 4.760568 3.396678 2.143217 2.620430 4.941710 13 H 5.426016 3.895903 3.415425 4.645469 4.296731 14 H 4.630358 3.418357 3.889833 5.426104 2.489200 15 H 1.117115 2.208512 3.353179 3.958024 2.647902 16 H 4.011027 3.339941 2.171838 1.149316 5.400937 17 S 2.776547 3.099832 2.761000 1.734724 5.088587 18 O 1.461657 2.499622 2.945982 2.742027 4.040520 19 O 4.048762 4.492049 4.048821 2.743228 6.460240 6 7 8 9 10 6 H 0.000000 7 C 2.791681 0.000000 8 C 4.510481 2.764883 0.000000 9 H 4.567254 4.472504 2.702861 0.000000 10 C 4.829897 2.408465 1.394103 4.035064 0.000000 11 C 4.122404 1.393891 2.409272 4.763931 1.395871 12 H 5.424382 3.852548 1.087697 2.540595 2.154062 13 H 5.891975 3.395946 2.161798 4.744318 1.087980 14 H 4.842635 2.161649 3.396615 5.822998 2.155926 15 H 1.805281 2.791498 4.510573 4.909135 4.829866 16 H 4.909048 4.472424 2.702672 1.793390 4.034842 17 S 3.453110 4.494201 4.031895 2.420148 5.190178 18 O 2.072477 3.749544 4.339530 3.544343 5.168865 19 O 4.624261 5.886438 5.209628 3.112907 6.457702 11 12 13 14 15 11 C 0.000000 12 H 3.396691 0.000000 13 H 2.155757 2.491421 0.000000 14 H 1.087783 4.297593 2.481722 0.000000 15 H 4.122243 5.424531 5.891900 4.842412 0.000000 16 H 4.763750 2.540380 4.744009 5.822802 4.567646 17 S 5.378780 4.338089 6.155675 6.436737 3.453323 18 O 4.930618 4.982711 6.235983 5.882610 2.072529 19 O 6.745162 5.317473 7.367637 7.811781 4.624151 16 17 18 19 16 H 0.000000 17 S 2.420298 0.000000 18 O 3.544437 1.597570 0.000000 19 O 3.112575 1.392242 2.678057 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220549 1.847834 -0.000181 2 6 0 -0.850103 0.745421 -0.000095 3 6 0 -0.620008 -0.637538 0.000237 4 6 0 0.770829 -1.300584 0.000430 5 1 0 -2.340011 2.285949 -0.000435 6 1 0 0.140130 2.501115 0.902427 7 6 0 -2.165045 1.210899 -0.000344 8 6 0 -1.703686 -1.515220 0.000301 9 1 0 0.795752 -2.018835 0.897317 10 6 0 -3.015207 -1.042527 0.000011 11 6 0 -3.248336 0.333739 -0.000341 12 1 0 -1.512662 -2.586011 0.000568 13 1 0 -3.854273 -1.735109 -0.000081 14 1 0 -4.268295 0.711834 -0.000555 15 1 0 0.140065 2.501017 -0.902854 16 1 0 0.795678 -2.019328 -0.896073 17 16 0 2.104733 -0.191544 0.000268 18 8 0 1.582958 1.318416 -0.000141 19 8 0 3.428783 -0.621924 -0.000446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4397521 0.6626167 0.5246224 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5147764016 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000001 0.000003 -0.004439 Ang= -0.51 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) = -0.140121578261E-01 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 0.9996 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 -0.010753700 0.011810349 -0.000013925 2 6 -0.014902991 -0.022235848 0.000002415 3 6 -0.037468632 -0.007876513 -0.000001400 4 6 0.047598911 0.056006759 -0.000030263 5 1 0.002414552 -0.000221462 -0.000006718 6 1 -0.003989655 0.005637636 -0.004395305 7 6 0.009003140 -0.002759057 0.000006278 8 6 0.003358832 0.009492152 0.000002448 9 1 0.001596530 -0.013169645 -0.014325506 10 6 0.001298293 0.001501618 -0.000012690 11 6 0.002283519 0.000633093 0.000005875 12 1 0.001038095 0.002341861 0.000000383 13 1 -0.000638418 0.000695195 0.000006083 14 1 0.000219116 -0.000866863 -0.000001403 15 1 -0.003989234 0.005636964 0.004396867 16 1 0.001597095 -0.013174197 0.014322690 17 16 -0.018495349 -0.050287203 0.000111972 18 8 0.047021346 0.000539245 -0.000009389 19 8 -0.027191451 0.016295915 -0.000058413 ------------------------------------------------------------------- Cartesian Forces: Max 0.056006759 RMS 0.016242340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038553641 RMS 0.008467646 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.54D-02 DEPred=-2.84D-02 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 8.4853D-01 1.2212D+00 Trust test= 1.25D+00 RLast= 4.07D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01815 0.01825 0.02009 0.02021 Eigenvalues --- 0.02125 0.02155 0.02202 0.02287 0.02401 Eigenvalues --- 0.04244 0.05628 0.05832 0.06796 0.07826 Eigenvalues --- 0.08527 0.11835 0.12256 0.12395 0.12755 Eigenvalues --- 0.14758 0.16000 0.16000 0.16005 0.16387 Eigenvalues --- 0.22000 0.22550 0.23580 0.24093 0.24573 Eigenvalues --- 0.25003 0.33645 0.33653 0.33683 0.33687 Eigenvalues --- 0.37118 0.37230 0.37230 0.37610 0.39403 Eigenvalues --- 0.39708 0.40287 0.40893 0.42447 0.43371 Eigenvalues --- 0.48143 0.48450 0.49943 0.51925 0.63415 Eigenvalues --- 1.15412 RFO step: Lambda=-1.96057093D-02 EMin= 1.80592948D-02 Quartic linear search produced a step of 0.34113. Iteration 1 RMS(Cart)= 0.03811298 RMS(Int)= 0.00250635 Iteration 2 RMS(Cart)= 0.00251223 RMS(Int)= 0.00033199 Iteration 3 RMS(Cart)= 0.00000781 RMS(Int)= 0.00033196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90404 -0.02146 -0.01584 -0.04521 -0.06157 2.84247 R2 2.11104 -0.00759 -0.00397 -0.01565 -0.01962 2.09142 R3 2.11104 -0.00759 -0.00397 -0.01565 -0.01962 2.09142 R4 2.76213 -0.02429 -0.01031 -0.04442 -0.05453 2.70760 R5 2.64934 0.00319 -0.02474 0.01374 -0.01177 2.63757 R6 2.63598 0.01220 -0.01169 0.03749 0.02574 2.66172 R7 2.91169 -0.02789 -0.01910 -0.05415 -0.07351 2.83818 R8 2.63526 0.01338 -0.01341 0.04246 0.02900 2.66426 R9 2.17188 -0.01915 -0.00914 -0.04660 -0.05573 2.11615 R10 2.17189 -0.01915 -0.00914 -0.04660 -0.05574 2.11615 R11 3.27815 0.03855 0.06124 0.06496 0.12666 3.40481 R12 2.05828 0.00141 -0.00154 0.00414 0.00260 2.06088 R13 2.63407 0.00235 0.00370 0.00723 0.01097 2.64504 R14 2.63447 0.00235 0.00442 0.00750 0.01198 2.64645 R15 2.05545 0.00147 -0.00202 0.00438 0.00235 2.05780 R16 2.63781 0.00299 -0.00371 0.00737 0.00376 2.64158 R17 2.05598 0.00029 -0.00209 0.00016 -0.00193 2.05406 R18 2.05561 0.00021 -0.00212 -0.00015 -0.00227 2.05334 R19 3.01897 0.01259 0.03283 0.02912 0.06256 3.08153 R20 2.63096 0.02632 -0.06576 0.07038 0.00461 2.63557 A1 1.94906 -0.00205 0.00621 -0.00239 0.00368 1.95275 A2 1.94905 -0.00206 0.00620 -0.00240 0.00363 1.95268 A3 1.97095 0.00782 -0.01114 0.01355 0.00184 1.97278 A4 1.88154 0.00289 0.01027 0.01568 0.02552 1.90706 A5 1.85344 -0.00342 -0.00556 -0.01252 -0.01789 1.83554 A6 1.85351 -0.00341 -0.00554 -0.01247 -0.01783 1.83567 A7 2.20594 0.00004 0.01246 -0.01470 -0.00340 2.20254 A8 2.00135 -0.00005 -0.01718 0.01078 -0.00555 1.99580 A9 2.07589 0.00001 0.00472 0.00393 0.00895 2.08484 A10 2.18052 0.00185 0.01384 0.00406 0.01704 2.19756 A11 2.08668 -0.00206 0.00411 -0.01042 -0.00615 2.08053 A12 2.01598 0.00022 -0.01795 0.00636 -0.01089 2.00510 A13 1.86356 0.00167 -0.00230 0.01669 0.01449 1.87805 A14 1.86349 0.00166 -0.00231 0.01665 0.01447 1.87796 A15 2.00313 0.00340 -0.00372 0.02863 0.02519 2.02831 A16 1.78997 0.00126 -0.00804 0.00809 -0.00064 1.78934 A17 1.96377 -0.00391 0.00761 -0.03426 -0.02706 1.93671 A18 1.96396 -0.00390 0.00764 -0.03418 -0.02695 1.93701 A19 2.07236 0.00226 0.00304 0.01593 0.01907 2.09143 A20 2.12073 -0.00045 -0.00085 -0.00396 -0.00500 2.11572 A21 2.09010 -0.00181 -0.00220 -0.01197 -0.01407 2.07603 A22 2.11491 0.00003 -0.00068 0.00028 -0.00059 2.11432 A23 2.07501 0.00214 0.00229 0.01531 0.01769 2.09270 A24 2.09326 -0.00217 -0.00161 -0.01559 -0.01710 2.07616 A25 2.08452 0.00142 -0.00314 0.00637 0.00320 2.08772 A26 2.10562 -0.00163 -0.00113 -0.00865 -0.00977 2.09585 A27 2.09305 0.00021 0.00427 0.00228 0.00657 2.09962 A28 2.08363 0.00105 -0.00416 0.00380 -0.00040 2.08324 A29 2.10596 -0.00142 -0.00074 -0.00709 -0.00781 2.09815 A30 2.09359 0.00037 0.00490 0.00329 0.00821 2.10180 A31 1.93170 -0.01904 -0.03295 -0.06797 -0.09961 1.83209 A32 2.13371 -0.01373 -0.02751 -0.07585 -0.10401 2.02970 A33 2.21778 0.03277 0.06046 0.14382 0.20362 2.42140 A34 2.27414 0.00593 0.02150 0.03643 0.05895 2.33308 D1 -2.08721 0.00041 0.01052 0.00831 0.01906 -2.06815 D2 1.05435 0.00042 0.01053 0.00836 0.01913 1.07348 D3 2.08769 -0.00042 -0.01055 -0.00846 -0.01925 2.06845 D4 -1.05393 -0.00042 -0.01054 -0.00840 -0.01918 -1.07311 D5 0.00020 0.00000 -0.00002 -0.00010 -0.00011 0.00009 D6 -3.14142 0.00000 -0.00001 -0.00005 -0.00005 -3.14147 D7 -0.00024 -0.00001 -0.00002 -0.00006 -0.00012 -0.00036 D8 2.14146 -0.00010 -0.00331 -0.00332 -0.00664 2.13482 D9 -2.14197 0.00009 0.00328 0.00317 0.00642 -2.13555 D10 -0.00012 0.00000 0.00001 0.00005 0.00007 -0.00005 D11 3.14157 0.00000 0.00002 0.00007 0.00008 -3.14153 D12 3.14151 0.00000 0.00000 -0.00001 0.00000 3.14150 D13 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 D14 -0.00015 0.00000 0.00002 0.00001 0.00003 -0.00012 D15 3.14156 0.00000 -0.00001 -0.00003 -0.00004 3.14152 D16 3.14142 0.00000 0.00003 0.00006 0.00009 3.14151 D17 -0.00006 0.00000 0.00000 0.00001 0.00002 -0.00004 D18 2.18904 -0.00141 0.00557 -0.01152 -0.00588 2.18316 D19 -2.18915 0.00142 -0.00555 0.01172 0.00607 -2.18308 D20 0.00004 0.00001 0.00003 0.00014 0.00016 0.00020 D21 -0.95264 -0.00142 0.00556 -0.01154 -0.00590 -0.95854 D22 0.95235 0.00142 -0.00555 0.01170 0.00605 0.95840 D23 3.14154 0.00001 0.00002 0.00012 0.00014 -3.14150 D24 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D25 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14158 D26 -3.14148 0.00000 0.00000 0.00000 -0.00001 -3.14149 D27 0.00010 0.00000 0.00001 0.00001 0.00002 0.00012 D28 -0.00006 -0.00001 -0.00005 -0.00024 -0.00028 -0.00034 D29 -3.14086 0.00002 0.00007 0.00037 0.00035 -3.14051 D30 -2.13578 -0.00177 -0.00024 -0.01750 -0.01732 -2.15310 D31 1.00659 -0.00173 -0.00011 -0.01689 -0.01668 0.98991 D32 2.13572 0.00174 0.00014 0.01704 0.01683 2.15255 D33 -1.00508 0.00178 0.00026 0.01764 0.01746 -0.98762 D34 0.00008 0.00000 -0.00002 -0.00003 -0.00005 0.00003 D35 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14156 D36 -3.14140 0.00000 -0.00005 -0.00008 -0.00012 -3.14152 D37 0.00013 0.00000 -0.00002 -0.00004 -0.00006 0.00007 D38 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 D39 3.14144 0.00000 0.00003 0.00005 0.00008 3.14152 D40 -3.14158 0.00000 -0.00002 -0.00001 -0.00003 3.14157 D41 -0.00014 0.00000 0.00002 0.00003 0.00005 -0.00009 D42 -0.00004 0.00000 0.00002 0.00002 0.00004 0.00000 D43 -3.14158 0.00000 0.00000 -0.00001 -0.00002 3.14159 D44 -3.14149 0.00000 -0.00002 -0.00003 -0.00005 -3.14154 D45 0.00016 0.00000 -0.00004 -0.00006 -0.00010 0.00006 D46 0.00018 0.00002 0.00005 0.00022 0.00029 0.00047 D47 3.14094 -0.00005 -0.00010 -0.00055 -0.00081 3.14013 Item Value Threshold Converged? Maximum Force 0.038554 0.000450 NO RMS Force 0.008468 0.000300 NO Maximum Displacement 0.256635 0.001800 NO RMS Displacement 0.038108 0.001200 NO Predicted change in Energy=-1.379046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.396921 -1.249004 0.000206 2 6 0 -2.815832 0.138393 0.000347 3 6 0 -3.536318 1.333796 0.000658 4 6 0 -5.032878 1.460328 0.000847 5 1 0 -0.838774 -0.751956 -0.000075 6 1 0 -3.104205 -1.818928 0.902627 7 6 0 -1.407878 0.178347 0.000090 8 6 0 -2.837437 2.558249 0.000678 9 1 0 -5.318568 2.100044 0.874422 10 6 0 -1.437429 2.593083 0.000388 11 6 0 -0.716581 1.395418 0.000090 12 1 0 -3.388158 3.497665 0.000933 13 1 0 -0.916142 3.546888 0.000339 14 1 0 0.369935 1.407148 -0.000137 15 1 0 -3.104204 -1.818676 -0.902372 16 1 0 -5.318667 2.100321 -0.872498 17 16 0 -5.962105 -0.083316 0.000980 18 8 0 -4.829701 -1.256672 0.000315 19 8 0 -7.351991 0.032260 -0.000198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504172 0.000000 3 C 2.586559 1.395740 0.000000 4 C 3.164939 2.581242 1.501900 0.000000 5 H 2.605988 2.168290 3.409854 4.741805 0.000000 6 H 1.106733 2.174482 3.307558 3.909796 2.661857 7 C 2.448187 1.408520 2.421842 3.845010 1.090570 8 C 3.848142 2.419953 1.409866 2.454668 3.866796 9 H 3.958927 3.297843 2.127678 1.119816 5.382119 10 C 4.312915 2.815226 2.447681 3.769668 3.398187 11 C 3.765260 2.446827 2.820410 4.316785 2.150847 12 H 4.746677 3.407678 2.168936 2.618367 4.955668 13 H 5.399522 3.902135 3.429737 4.615327 4.299540 14 H 4.609159 3.429118 3.906941 5.403075 2.474411 15 H 1.106733 2.174437 3.307607 3.909918 2.661617 16 H 3.958876 3.297758 2.127611 1.119821 5.382012 17 S 2.817624 3.154075 2.809386 1.801749 5.166779 18 O 1.432801 2.449872 2.895403 2.724586 4.022715 19 O 4.157430 4.537401 4.031545 2.723539 6.560259 6 7 8 9 10 6 H 0.000000 7 C 2.771499 0.000000 8 C 4.477093 2.776252 0.000000 9 H 4.501393 4.444195 2.670092 0.000000 10 C 4.801877 2.414917 1.400442 4.008773 0.000000 11 C 4.104551 1.399697 2.418720 4.737007 1.397864 12 H 5.399986 3.865150 1.088943 2.538268 2.150259 13 H 5.864616 3.404243 2.160736 4.715795 1.086960 14 H 4.826199 2.161150 3.407678 5.796897 2.161713 15 H 1.804999 2.771292 4.477068 4.839088 4.801743 16 H 4.838948 4.444059 2.669951 1.746920 4.008585 17 S 3.463078 4.561738 4.091628 2.438053 5.256977 18 O 2.026730 3.710546 4.303805 3.502941 5.131094 19 O 4.720771 5.945908 5.173183 3.029109 6.445143 11 12 13 14 15 11 C 0.000000 12 H 3.399525 0.000000 13 H 2.160705 2.472506 0.000000 14 H 1.086579 4.300410 2.496493 0.000000 15 H 4.104336 5.400007 5.864450 4.825931 0.000000 16 H 4.736823 2.538172 4.715572 5.796697 4.501475 17 S 5.449970 4.410060 6.216117 6.505091 3.463397 18 O 4.894010 4.968075 6.195976 5.842272 2.026828 19 O 6.773984 5.265074 7.332991 7.843370 4.720549 16 17 18 19 16 H 0.000000 17 S 2.438287 0.000000 18 O 3.502898 1.630677 0.000000 19 O 3.028562 1.394683 2.832542 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161101 1.847126 -0.000244 2 6 0 -0.861929 0.744427 -0.000104 3 6 0 -0.596808 -0.625901 0.000207 4 6 0 0.764809 -1.259701 0.000397 5 1 0 -2.411853 2.260743 -0.000526 6 1 0 0.082385 2.482971 0.902176 7 6 0 -2.197642 1.191418 -0.000361 8 6 0 -1.674364 -1.535073 0.000227 9 1 0 0.812911 -1.958659 0.873971 10 6 0 -3.000855 -1.086009 -0.000063 11 6 0 -3.265537 0.286568 -0.000361 12 1 0 -1.480549 -2.606629 0.000482 13 1 0 -3.818527 -1.802176 -0.000112 14 1 0 -4.289731 0.649445 -0.000588 15 1 0 0.082297 2.482735 -0.902823 16 1 0 0.812909 -1.958952 -0.872949 17 16 0 2.168482 -0.130100 0.000529 18 8 0 1.509013 1.361278 -0.000136 19 8 0 3.433710 -0.716904 -0.000649 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4155205 0.6574187 0.5201541 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3655357025 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000007 -0.005824 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.316552698285E-01 A.U. after 18 cycles NFock= 17 Conv=0.75D-08 -V/T= 0.9991 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 -0.011290746 0.005188029 -0.000027170 2 6 0.008194468 -0.008454550 -0.000001558 3 6 -0.012450772 0.004414223 -0.000003044 4 6 0.017245670 0.023132983 -0.000039386 5 1 -0.000536051 0.000315868 -0.000002511 6 1 0.000393947 0.000312052 0.000356079 7 6 0.005219890 0.006858829 0.000004486 8 6 0.010239683 0.001793386 0.000002247 9 1 -0.002484796 -0.005792215 -0.002835113 10 6 -0.007524837 -0.000582591 -0.000002744 11 6 -0.003788513 -0.005684115 0.000001467 12 1 0.000044737 -0.000294136 -0.000000960 13 1 0.000093690 0.000475200 0.000002502 14 1 0.000362935 -0.000076050 -0.000000009 15 1 0.000394587 0.000310169 -0.000354725 16 1 -0.002487877 -0.005791714 0.002837518 17 16 0.013541143 -0.042602314 0.000151071 18 8 0.006132673 0.008937323 -0.000000416 19 8 -0.021299832 0.017539624 -0.000087735 ------------------------------------------------------------------- Cartesian Forces: Max 0.042602314 RMS 0.008944639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022724288 RMS 0.004578050 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.76D-02 DEPred=-1.38D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 1.4270D+00 1.0195D+00 Trust test= 1.28D+00 RLast= 3.40D-01 DXMaxT set to 1.02D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01815 0.01825 0.02008 0.02017 Eigenvalues --- 0.02119 0.02151 0.02201 0.02285 0.02413 Eigenvalues --- 0.04129 0.05561 0.05763 0.06727 0.07746 Eigenvalues --- 0.08381 0.08686 0.12311 0.12485 0.12818 Eigenvalues --- 0.13009 0.16000 0.16001 0.16007 0.16113 Eigenvalues --- 0.22000 0.22546 0.23469 0.24129 0.24641 Eigenvalues --- 0.25211 0.33646 0.33663 0.33685 0.33687 Eigenvalues --- 0.37125 0.37230 0.37230 0.37908 0.39213 Eigenvalues --- 0.39755 0.40050 0.41027 0.42361 0.44151 Eigenvalues --- 0.47531 0.48471 0.51676 0.54142 0.61676 Eigenvalues --- 1.15214 RFO step: Lambda=-7.31464447D-03 EMin= 1.80602211D-02 Quartic linear search produced a step of 0.65270. Iteration 1 RMS(Cart)= 0.04371980 RMS(Int)= 0.00545433 Iteration 2 RMS(Cart)= 0.00711725 RMS(Int)= 0.00058620 Iteration 3 RMS(Cart)= 0.00011586 RMS(Int)= 0.00057784 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00057784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84247 -0.00071 -0.04019 0.01229 -0.02830 2.81417 R2 2.09142 0.00023 -0.01280 0.00788 -0.00492 2.08650 R3 2.09142 0.00023 -0.01281 0.00788 -0.00492 2.08650 R4 2.70760 -0.00490 -0.03559 -0.00145 -0.03672 2.67088 R5 2.63757 0.00455 -0.00768 0.00804 -0.00045 2.63711 R6 2.66172 0.00088 0.01680 -0.01320 0.00354 2.66526 R7 2.83818 -0.00587 -0.04798 -0.00050 -0.04886 2.78932 R8 2.66426 0.00225 0.01893 -0.00983 0.00903 2.67329 R9 2.11615 -0.00489 -0.03638 -0.00272 -0.03910 2.07705 R10 2.11615 -0.00489 -0.03638 -0.00273 -0.03911 2.07705 R11 3.40481 0.01488 0.08267 0.02408 0.10706 3.51187 R12 2.06088 -0.00055 0.00170 -0.00495 -0.00325 2.05763 R13 2.64504 -0.00632 0.00716 -0.02186 -0.01463 2.63042 R14 2.64645 -0.00701 0.00782 -0.02370 -0.01582 2.63064 R15 2.05780 -0.00028 0.00154 -0.00390 -0.00236 2.05544 R16 2.64158 0.00081 0.00246 -0.00280 -0.00020 2.64138 R17 2.05406 0.00046 -0.00126 0.00118 -0.00008 2.05398 R18 2.05334 0.00036 -0.00148 0.00080 -0.00068 2.05265 R19 3.08153 -0.00753 0.04083 -0.00626 0.03523 3.11676 R20 2.63557 0.02268 0.00301 0.03975 0.04276 2.67833 A1 1.95275 -0.00189 0.00240 -0.01043 -0.00795 1.94480 A2 1.95268 -0.00190 0.00237 -0.01041 -0.00805 1.94463 A3 1.97278 0.00633 0.00120 0.02690 0.02781 2.00060 A4 1.90706 0.00076 0.01666 -0.00950 0.00696 1.91402 A5 1.83554 -0.00165 -0.01168 0.00208 -0.00946 1.82608 A6 1.83567 -0.00165 -0.01164 0.00216 -0.00938 1.82630 A7 2.20254 -0.00399 -0.00222 -0.01847 -0.02181 2.18074 A8 1.99580 0.00466 -0.00362 0.01877 0.01603 2.01183 A9 2.08484 -0.00067 0.00584 -0.00030 0.00578 2.09062 A10 2.19756 -0.00201 0.01112 -0.00600 0.00404 2.20160 A11 2.08053 -0.00202 -0.00402 -0.00650 -0.01030 2.07023 A12 2.00510 0.00403 -0.00711 0.01250 0.00626 2.01136 A13 1.87805 0.00250 0.00946 0.02645 0.03623 1.91428 A14 1.87796 0.00250 0.00944 0.02642 0.03638 1.91434 A15 2.02831 0.00285 0.01644 0.01499 0.03162 2.05994 A16 1.78934 0.00153 -0.00042 0.01778 0.01398 1.80332 A17 1.93671 -0.00461 -0.01766 -0.04118 -0.05973 1.87697 A18 1.93701 -0.00461 -0.01759 -0.04109 -0.05968 1.87733 A19 2.09143 -0.00026 0.01245 -0.00857 0.00398 2.09542 A20 2.11572 -0.00007 -0.00327 0.00085 -0.00263 2.11310 A21 2.07603 0.00034 -0.00918 0.00773 -0.00135 2.07467 A22 2.11432 0.00034 -0.00039 0.00327 0.00266 2.11698 A23 2.09270 -0.00028 0.01155 -0.00859 0.00307 2.09578 A24 2.07616 -0.00006 -0.01116 0.00532 -0.00573 2.07043 A25 2.08772 0.00125 0.00209 0.00153 0.00360 2.09132 A26 2.09585 -0.00078 -0.00638 -0.00043 -0.00680 2.08905 A27 2.09962 -0.00048 0.00429 -0.00110 0.00319 2.10281 A28 2.08324 0.00117 -0.00026 0.00116 0.00089 2.08412 A29 2.09815 -0.00067 -0.00510 0.00029 -0.00481 2.09334 A30 2.10180 -0.00050 0.00536 -0.00144 0.00392 2.10572 A31 1.83209 -0.00403 -0.06502 -0.00740 -0.07126 1.76083 A32 2.02970 -0.01869 -0.06789 -0.09961 -0.16808 1.86162 A33 2.42140 0.02272 0.13290 0.10701 0.23933 2.66073 A34 2.33308 0.00085 0.03847 -0.01002 0.02959 2.36267 D1 -2.06815 -0.00091 0.01244 -0.01403 -0.00149 -2.06964 D2 1.07348 -0.00090 0.01249 -0.01397 -0.00139 1.07208 D3 2.06845 0.00090 -0.01256 0.01380 0.00114 2.06958 D4 -1.07311 0.00090 -0.01252 0.01386 0.00123 -1.07188 D5 0.00009 0.00000 -0.00007 -0.00018 -0.00019 -0.00010 D6 -3.14147 0.00000 -0.00003 -0.00011 -0.00010 -3.14157 D7 -0.00036 -0.00001 -0.00008 -0.00011 -0.00029 -0.00065 D8 2.13482 0.00027 -0.00433 0.00427 -0.00019 2.13464 D9 -2.13555 -0.00029 0.00419 -0.00457 -0.00033 -2.13588 D10 -0.00005 0.00000 0.00004 0.00006 0.00012 0.00007 D11 -3.14153 0.00000 0.00006 0.00009 0.00011 -3.14142 D12 3.14150 0.00000 0.00000 0.00000 0.00003 3.14153 D13 0.00002 0.00000 0.00001 0.00002 0.00002 0.00004 D14 -0.00012 0.00000 0.00002 -0.00004 -0.00001 -0.00012 D15 3.14152 0.00000 -0.00003 -0.00005 -0.00006 3.14145 D16 3.14151 0.00000 0.00006 0.00002 0.00008 3.14159 D17 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D18 2.18316 -0.00200 -0.00384 -0.02186 -0.02588 2.15729 D19 -2.18308 0.00200 0.00396 0.02233 0.02628 -2.15680 D20 0.00020 0.00001 0.00011 0.00028 0.00031 0.00052 D21 -0.95854 -0.00200 -0.00385 -0.02189 -0.02587 -0.98440 D22 0.95840 0.00200 0.00395 0.02230 0.02629 0.98470 D23 -3.14150 0.00001 0.00009 0.00025 0.00032 -3.14118 D24 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00003 D25 -3.14158 0.00000 0.00000 -0.00004 -0.00002 3.14159 D26 -3.14149 0.00000 0.00000 -0.00002 -0.00005 -3.14153 D27 0.00012 0.00000 0.00001 -0.00001 -0.00003 0.00009 D28 -0.00034 -0.00002 -0.00018 -0.00042 -0.00054 -0.00088 D29 -3.14051 0.00002 0.00023 0.00062 0.00042 -3.14009 D30 -2.15310 -0.00177 -0.01130 -0.01353 -0.02310 -2.17620 D31 0.98991 -0.00173 -0.01089 -0.01250 -0.02214 0.96777 D32 2.15255 0.00174 0.01098 0.01271 0.02228 2.17483 D33 -0.98762 0.00178 0.01140 0.01375 0.02325 -0.96437 D34 0.00003 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 D35 -3.14156 0.00000 0.00001 -0.00002 -0.00001 -3.14158 D36 -3.14152 0.00000 -0.00008 -0.00003 -0.00010 3.14156 D37 0.00007 0.00000 -0.00004 -0.00003 -0.00007 0.00000 D38 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 D39 3.14152 0.00000 0.00005 0.00003 0.00007 3.14159 D40 3.14157 0.00000 -0.00002 0.00002 -0.00001 3.14156 D41 -0.00009 0.00000 0.00004 0.00002 0.00005 -0.00003 D42 0.00000 0.00000 0.00003 0.00000 0.00003 0.00002 D43 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D44 -3.14154 0.00000 -0.00003 0.00001 -0.00003 -3.14157 D45 0.00006 0.00000 -0.00007 0.00000 -0.00007 -0.00001 D46 0.00047 0.00002 0.00019 0.00038 0.00059 0.00106 D47 3.14013 -0.00009 -0.00053 -0.00137 -0.00241 3.13772 Item Value Threshold Converged? Maximum Force 0.022724 0.000450 NO RMS Force 0.004578 0.000300 NO Maximum Displacement 0.396381 0.001800 NO RMS Displacement 0.048529 0.001200 NO Predicted change in Energy=-7.451203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.388994 -1.236229 0.000154 2 6 0 -2.801674 0.132261 0.000379 3 6 0 -3.537563 1.317961 0.000651 4 6 0 -5.009421 1.429071 0.000847 5 1 0 -0.813561 -0.739882 -0.000066 6 1 0 -3.096175 -1.801014 0.902581 7 6 0 -1.392176 0.182507 0.000142 8 6 0 -2.839684 2.548485 0.000629 9 1 0 -5.335298 2.027948 0.862954 10 6 0 -1.448249 2.590622 0.000381 11 6 0 -0.716706 1.399586 0.000150 12 1 0 -3.389462 3.487005 0.000837 13 1 0 -0.938654 3.550676 0.000368 14 1 0 0.369375 1.416833 -0.000052 15 1 0 -3.096233 -1.800506 -0.902608 16 1 0 -5.335602 2.027783 -0.861260 17 16 0 -6.003634 -0.141024 0.001574 18 8 0 -4.801943 -1.270710 0.000369 19 8 0 -7.368203 0.242016 -0.000391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489197 0.000000 3 C 2.558507 1.395499 0.000000 4 C 3.119232 2.560442 1.476046 0.000000 5 H 2.622825 2.170997 3.413928 4.723303 0.000000 6 H 1.104128 2.153660 3.276631 3.860969 2.674154 7 C 2.449508 1.410394 2.427332 3.826014 1.088851 8 C 3.824369 2.416523 1.414646 2.441485 3.862452 9 H 3.897098 3.279773 2.116482 1.099126 5.371386 10 C 4.290836 2.806296 2.446405 3.745817 3.390440 11 C 3.753483 2.439919 2.822037 4.292816 2.141660 12 H 4.723233 3.405848 2.174093 2.619037 4.949933 13 H 5.377603 3.893122 3.426272 4.590463 4.292381 14 H 4.600442 3.421356 3.908188 5.378809 2.459829 15 H 1.104127 2.153541 3.276506 3.860918 2.673966 16 H 3.896805 3.279667 2.116526 1.099127 5.371264 17 S 2.834752 3.213601 2.865336 1.858402 5.224508 18 O 1.413370 2.443236 2.880951 2.707741 4.023552 19 O 4.244916 4.567847 3.978877 2.640635 6.627778 6 7 8 9 10 6 H 0.000000 7 C 2.766291 0.000000 8 C 4.449433 2.773650 0.000000 9 H 4.435785 4.438277 2.691217 0.000000 10 C 4.776620 2.408768 1.392073 4.021167 0.000000 11 C 4.089022 1.391956 2.413919 4.740322 1.397756 12 H 5.372365 3.861199 1.087693 2.580381 2.138180 13 H 5.840332 3.398565 2.149023 4.732148 1.086918 14 H 4.814491 2.150958 3.402748 5.801855 2.163686 15 H 1.805189 2.766063 4.449200 4.773644 4.776321 16 H 4.773453 4.438205 2.691392 1.724214 4.021285 17 S 3.467087 4.622794 4.152595 2.427569 5.311631 18 O 2.001213 3.706528 4.293799 3.451038 5.114406 19 O 4.820741 5.976323 5.082055 2.840356 6.368815 11 12 13 14 15 11 C 0.000000 12 H 3.391304 0.000000 13 H 2.162510 2.451635 0.000000 14 H 1.086218 4.291208 2.502843 0.000000 15 H 4.088729 5.372147 5.840005 4.814178 0.000000 16 H 4.740344 2.580698 4.732310 5.801870 4.435344 17 S 5.506822 4.471743 6.267589 6.560652 3.467623 18 O 4.880537 4.962958 6.178249 5.827986 2.001374 19 O 6.751472 5.134231 7.230928 7.826257 4.820334 16 17 18 19 16 H 0.000000 17 S 2.427854 0.000000 18 O 3.450688 1.649319 0.000000 19 O 2.839282 1.417311 2.978931 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119213 1.844092 -0.000389 2 6 0 -0.886673 0.745957 -0.000163 3 6 0 -0.583123 -0.616128 0.000109 4 6 0 0.769688 -1.206561 0.000305 5 1 0 -2.475787 2.225127 -0.000609 6 1 0 0.029101 2.473858 0.902038 7 6 0 -2.233844 1.163496 -0.000401 8 6 0 -1.647867 -1.547548 0.000086 9 1 0 0.879762 -1.879416 0.862411 10 6 0 -2.975311 -1.128313 -0.000162 11 6 0 -3.272998 0.237375 -0.000393 12 1 0 -1.438468 -2.614894 0.000294 13 1 0 -3.773087 -1.866516 -0.000174 14 1 0 -4.303971 0.579375 -0.000594 15 1 0 0.028987 2.473359 -0.903151 16 1 0 0.880105 -1.879360 -0.861803 17 16 0 2.226197 -0.052334 0.001031 18 8 0 1.464442 1.410533 -0.000174 19 8 0 3.388020 -0.864083 -0.000934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3768826 0.6565221 0.5177404 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4324614540 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000002 0.000016 -0.004756 Ang= 0.55 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) = -0.405244741568E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 0.9988 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 -0.004491623 -0.001035186 -0.000050025 2 6 0.008631421 0.001413100 -0.000001182 3 6 0.003733772 0.004689338 -0.000009650 4 6 -0.005608759 -0.001534546 -0.000014881 5 1 -0.000716955 -0.001040645 0.000000272 6 1 0.002179944 -0.002280680 0.002441649 7 6 0.001956410 0.002609182 0.000002948 8 6 0.003994910 0.000978143 0.000005542 9 1 -0.003000199 0.001309443 0.005115868 10 6 -0.002794234 0.002138060 0.000001819 11 6 0.000567869 -0.003221460 -0.000001630 12 1 -0.001511028 0.000055377 -0.000001373 13 1 0.001175160 0.000573451 -0.000000318 14 1 0.000980290 0.000767755 0.000000469 15 1 0.002179699 -0.002285861 -0.002441266 16 1 -0.002996262 0.001302804 -0.005113140 17 16 0.020290221 -0.027785132 0.000138860 18 8 -0.021257912 0.012864169 0.000021798 19 8 -0.003312724 0.010482688 -0.000095759 ------------------------------------------------------------------- Cartesian Forces: Max 0.027785132 RMS 0.006286725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019765239 RMS 0.003464075 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.87D-03 DEPred=-7.45D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 1.7145D+00 1.0909D+00 Trust test= 1.19D+00 RLast= 3.64D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01815 0.01826 0.02008 0.02016 Eigenvalues --- 0.02118 0.02150 0.02200 0.02285 0.02396 Eigenvalues --- 0.04123 0.05412 0.05602 0.06315 0.06565 Eigenvalues --- 0.07883 0.08475 0.12436 0.12553 0.13038 Eigenvalues --- 0.13082 0.16000 0.16001 0.16010 0.16092 Eigenvalues --- 0.22000 0.22541 0.23176 0.24007 0.24598 Eigenvalues --- 0.25061 0.33646 0.33673 0.33687 0.33703 Eigenvalues --- 0.37189 0.37230 0.37230 0.38013 0.39404 Eigenvalues --- 0.39676 0.40133 0.41225 0.42610 0.44896 Eigenvalues --- 0.46770 0.48470 0.52176 0.55884 0.64131 Eigenvalues --- 1.14341 RFO step: Lambda=-2.97358964D-03 EMin= 1.80593393D-02 Quartic linear search produced a step of 0.27920. Iteration 1 RMS(Cart)= 0.02821245 RMS(Int)= 0.00162641 Iteration 2 RMS(Cart)= 0.00162373 RMS(Int)= 0.00023386 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00023385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81417 0.00980 -0.00790 0.01933 0.01141 2.82559 R2 2.08650 0.00374 -0.00137 0.00823 0.00686 2.09336 R3 2.08650 0.00374 -0.00137 0.00824 0.00687 2.09336 R4 2.67088 0.00783 -0.01025 0.01114 0.00097 2.67185 R5 2.63711 0.00413 -0.00013 0.00886 0.00863 2.64574 R6 2.66526 0.00121 0.00099 0.00409 0.00507 2.67033 R7 2.78932 0.00795 -0.01364 0.01465 0.00093 2.79025 R8 2.67329 0.00186 0.00252 0.00533 0.00784 2.68113 R9 2.07705 0.00562 -0.01092 0.01255 0.00163 2.07868 R10 2.07705 0.00561 -0.01092 0.01253 0.00161 2.07866 R11 3.51187 0.00047 0.02989 0.00347 0.03336 3.54524 R12 2.05763 0.00050 -0.00091 0.00263 0.00172 2.05935 R13 2.63042 0.00045 -0.00408 0.00385 -0.00022 2.63019 R14 2.63064 0.00002 -0.00442 0.00326 -0.00115 2.62949 R15 2.05544 0.00081 -0.00066 0.00359 0.00293 2.05837 R16 2.64138 0.00344 -0.00006 0.00966 0.00962 2.65099 R17 2.05398 0.00106 -0.00002 0.00374 0.00371 2.05769 R18 2.05265 0.00099 -0.00019 0.00353 0.00334 2.05600 R19 3.11676 -0.01977 0.00984 -0.01916 -0.00923 3.10753 R20 2.67833 0.00602 0.01194 0.00832 0.02026 2.69859 A1 1.94480 -0.00095 -0.00222 -0.00683 -0.00914 1.93566 A2 1.94463 -0.00095 -0.00225 -0.00674 -0.00912 1.93551 A3 2.00060 0.00268 0.00776 0.01496 0.02274 2.02333 A4 1.91402 -0.00057 0.00194 -0.00947 -0.00766 1.90636 A5 1.82608 -0.00009 -0.00264 0.00425 0.00164 1.82773 A6 1.82630 -0.00008 -0.00262 0.00433 0.00170 1.82800 A7 2.18074 -0.00346 -0.00609 -0.00789 -0.01411 2.16663 A8 2.01183 0.00391 0.00447 0.00930 0.01389 2.02572 A9 2.09062 -0.00045 0.00161 -0.00142 0.00022 2.09083 A10 2.20160 -0.00395 0.00113 -0.00978 -0.00885 2.19275 A11 2.07023 0.00008 -0.00288 0.00100 -0.00182 2.06841 A12 2.01136 0.00387 0.00175 0.00877 0.01067 2.02203 A13 1.91428 0.00104 0.01011 0.00696 0.01711 1.93139 A14 1.91434 0.00104 0.01016 0.00688 0.01723 1.93157 A15 2.05994 0.00102 0.00883 0.00617 0.01507 2.07501 A16 1.80332 0.00086 0.00390 0.01086 0.01314 1.81645 A17 1.87697 -0.00202 -0.01668 -0.01533 -0.03226 1.84471 A18 1.87733 -0.00202 -0.01666 -0.01531 -0.03232 1.84501 A19 2.09542 -0.00121 0.00111 -0.00791 -0.00678 2.08863 A20 2.11310 0.00003 -0.00073 0.00071 -0.00006 2.11304 A21 2.07467 0.00118 -0.00038 0.00720 0.00684 2.08151 A22 2.11698 -0.00014 0.00074 -0.00001 0.00070 2.11768 A23 2.09578 -0.00124 0.00086 -0.00889 -0.00801 2.08777 A24 2.07043 0.00138 -0.00160 0.00889 0.00731 2.07774 A25 2.09132 0.00007 0.00101 -0.00085 0.00015 2.09148 A26 2.08905 0.00075 -0.00190 0.00586 0.00397 2.09302 A27 2.10281 -0.00083 0.00089 -0.00502 -0.00412 2.09869 A28 2.08412 0.00040 0.00025 0.00056 0.00081 2.08493 A29 2.09334 0.00057 -0.00134 0.00491 0.00357 2.09691 A30 2.10572 -0.00097 0.00109 -0.00547 -0.00438 2.10134 A31 1.76083 0.00471 -0.01989 0.00933 -0.01048 1.75035 A32 1.86162 -0.01467 -0.04693 -0.06117 -0.10813 1.75349 A33 2.66073 0.00996 0.06682 0.05183 0.11861 2.77933 A34 2.36267 -0.00101 0.00826 -0.01280 -0.00437 2.35830 D1 -2.06964 -0.00106 -0.00041 -0.01105 -0.01138 -2.08102 D2 1.07208 -0.00106 -0.00039 -0.01107 -0.01139 1.06069 D3 2.06958 0.00106 0.00032 0.01097 0.01123 2.08081 D4 -1.07188 0.00106 0.00034 0.01095 0.01122 -1.06067 D5 -0.00010 0.00000 -0.00005 -0.00012 -0.00012 -0.00023 D6 -3.14157 0.00000 -0.00003 -0.00014 -0.00013 3.14148 D7 -0.00065 -0.00001 -0.00008 0.00000 -0.00014 -0.00079 D8 2.13464 0.00035 -0.00005 0.00341 0.00340 2.13804 D9 -2.13588 -0.00036 -0.00009 -0.00358 -0.00374 -2.13962 D10 0.00007 0.00000 0.00003 0.00003 0.00007 0.00014 D11 -3.14142 0.00000 0.00003 0.00002 0.00001 -3.14141 D12 3.14153 0.00000 0.00001 0.00005 0.00008 -3.14157 D13 0.00004 0.00000 0.00000 0.00004 0.00003 0.00007 D14 -0.00012 0.00000 0.00000 -0.00001 0.00001 -0.00012 D15 3.14145 0.00000 -0.00002 -0.00001 -0.00001 3.14145 D16 3.14159 0.00000 0.00002 -0.00003 0.00000 3.14158 D17 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00004 D18 2.15729 -0.00107 -0.00722 -0.01000 -0.01744 2.13985 D19 -2.15680 0.00107 0.00734 0.01038 0.01777 -2.13903 D20 0.00052 0.00000 0.00009 0.00017 0.00018 0.00070 D21 -0.98440 -0.00107 -0.00722 -0.00999 -0.01738 -1.00179 D22 0.98470 0.00107 0.00734 0.01039 0.01782 1.00252 D23 -3.14118 0.00000 0.00009 0.00018 0.00024 -3.14094 D24 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00005 D25 3.14159 0.00000 0.00000 -0.00004 -0.00003 3.14156 D26 -3.14153 0.00000 -0.00001 -0.00003 -0.00007 3.14159 D27 0.00009 0.00000 -0.00001 -0.00005 -0.00008 0.00001 D28 -0.00088 -0.00001 -0.00015 -0.00023 -0.00032 -0.00119 D29 -3.14009 0.00000 0.00012 0.00039 0.00017 -3.13992 D30 -2.17620 -0.00044 -0.00645 -0.00108 -0.00670 -2.18290 D31 0.96777 -0.00043 -0.00618 -0.00046 -0.00622 0.96155 D32 2.17483 0.00043 0.00622 0.00052 0.00619 2.18102 D33 -0.96437 0.00044 0.00649 0.00114 0.00667 -0.95771 D34 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 D35 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14158 D36 3.14156 0.00000 -0.00003 0.00000 -0.00002 3.14155 D37 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00002 0.00000 0.00001 -3.14158 D40 3.14156 0.00000 0.00000 0.00002 0.00001 3.14157 D41 -0.00003 0.00000 0.00001 0.00001 0.00003 -0.00001 D42 0.00002 0.00000 0.00001 0.00001 0.00001 0.00004 D43 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D44 -3.14157 0.00000 -0.00001 0.00002 0.00000 -3.14157 D45 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 D46 0.00106 0.00001 0.00017 0.00016 0.00031 0.00137 D47 3.13772 -0.00012 -0.00067 -0.00171 -0.00271 3.13501 Item Value Threshold Converged? Maximum Force 0.019765 0.000450 NO RMS Force 0.003464 0.000300 NO Maximum Displacement 0.227347 0.001800 NO RMS Displacement 0.028492 0.001200 NO Predicted change in Energy=-2.118268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.396418 -1.237708 0.000087 2 6 0 -2.792521 0.130151 0.000342 3 6 0 -3.535276 1.316951 0.000608 4 6 0 -5.008908 1.409531 0.000842 5 1 0 -0.804426 -0.739545 -0.000038 6 1 0 -3.093701 -1.803608 0.902997 7 6 0 -1.380527 0.185488 0.000160 8 6 0 -2.837736 2.552431 0.000601 9 1 0 -5.361345 1.987260 0.868018 10 6 0 -1.447024 2.598207 0.000398 11 6 0 -0.709492 1.404883 0.000197 12 1 0 -3.397615 3.486768 0.000774 13 1 0 -0.935222 3.559313 0.000407 14 1 0 0.378206 1.429950 0.000044 15 1 0 -3.093843 -1.803040 -0.903230 16 1 0 -5.361836 1.986737 -0.866468 17 16 0 -6.016468 -0.173003 0.001941 18 8 0 -4.809346 -1.289702 0.000412 19 8 0 -7.340360 0.362323 -0.000454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495236 0.000000 3 C 2.558430 1.400064 0.000000 4 C 3.099677 2.559137 1.476537 0.000000 5 H 2.639430 2.169999 3.418584 4.721885 0.000000 6 H 1.107758 2.155208 3.278290 3.847878 2.681135 7 C 2.467651 1.413078 2.433753 3.829286 1.089760 8 C 3.831094 2.422702 1.418793 2.453611 3.869296 9 H 3.874875 3.286422 2.129846 1.099989 5.380938 10 C 4.302834 2.810989 2.449982 3.754992 3.399047 11 C 3.768668 2.442121 2.827152 4.299419 2.146528 12 H 4.724476 3.410721 2.174179 2.628912 4.958462 13 H 5.391558 3.899835 3.433434 4.606135 4.300847 14 H 4.622141 3.426804 3.915113 5.387153 2.470896 15 H 1.107760 2.155102 3.278129 3.847783 2.681084 16 H 3.874381 3.286282 2.129966 1.099978 5.380827 17 S 2.828119 3.238169 2.894180 1.876058 5.242743 18 O 1.413884 2.466489 2.901361 2.706600 4.042532 19 O 4.256145 4.553761 3.923007 2.555840 6.628163 6 7 8 9 10 6 H 0.000000 7 C 2.776073 0.000000 8 C 4.455885 2.779547 0.000000 9 H 4.417478 4.454938 2.727715 0.000000 10 C 4.785625 2.413635 1.391465 4.055604 0.000000 11 C 4.098038 1.391838 2.417910 4.767810 1.402846 12 H 5.375356 3.868733 1.089243 2.618563 2.143442 13 H 5.851036 3.403086 2.152527 4.776470 1.088883 14 H 4.829634 2.154490 3.406207 5.831502 2.167093 15 H 1.806227 2.775934 4.455629 4.758703 4.785346 16 H 4.758377 4.454926 2.728168 1.734485 4.055996 17 S 3.466026 4.649781 4.187162 2.417853 5.344101 18 O 2.005542 3.732692 4.318476 3.434519 5.140140 19 O 4.851968 5.962456 5.007015 2.703917 6.303220 11 12 13 14 15 11 C 0.000000 12 H 3.400037 0.000000 13 H 2.166223 2.463461 0.000000 14 H 1.087987 4.299688 2.501855 0.000000 15 H 4.097815 5.375088 5.850730 4.829416 0.000000 16 H 4.768015 2.619230 4.776964 5.831718 4.416735 17 S 5.536580 4.500258 6.304700 6.592520 3.466711 18 O 4.906078 4.980728 6.206592 5.857235 2.005751 19 O 6.712328 5.030646 7.158669 7.792053 4.851464 16 17 18 19 16 H 0.000000 17 S 2.418089 0.000000 18 O 3.433915 1.644433 0.000000 19 O 2.702454 1.428030 3.022452 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122296 1.845370 -0.000512 2 6 0 -0.895423 0.749935 -0.000256 3 6 0 -0.581251 -0.614424 0.000009 4 6 0 0.781233 -1.183458 0.000244 5 1 0 -2.490192 2.221535 -0.000636 6 1 0 0.021115 2.479124 0.902399 7 6 0 -2.247987 1.159031 -0.000438 8 6 0 -1.644215 -1.554147 0.000003 9 1 0 0.925539 -1.844637 0.867419 10 6 0 -2.973541 -1.142970 -0.000200 11 6 0 -3.280646 0.225848 -0.000401 12 1 0 -1.420383 -2.620144 0.000175 13 1 0 -3.771307 -1.884074 -0.000191 14 1 0 -4.316825 0.557582 -0.000554 15 1 0 0.021063 2.478540 -0.903828 16 1 0 0.926175 -1.844303 -0.867066 17 16 0 2.250604 -0.017036 0.001343 18 8 0 1.474650 1.432810 -0.000186 19 8 0 3.326893 -0.955581 -0.001052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3399311 0.6572080 0.5164100 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1193233528 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000012 -0.000006 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) = -0.430611543453E-01 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 0.9987 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 0.001152347 -0.000137856 -0.000057226 2 6 0.003431603 0.003502070 -0.000000445 3 6 0.006671150 0.003238116 -0.000010483 4 6 -0.004531720 -0.006425155 0.000013598 5 1 -0.000590005 -0.000179089 0.000000643 6 1 0.001032448 -0.001349626 0.001257050 7 6 -0.001170380 0.001908543 0.000001686 8 6 0.001283831 -0.001853683 0.000004049 9 1 -0.001090299 0.002177526 0.003996946 10 6 -0.001322350 -0.000872831 0.000001888 11 6 -0.001532026 -0.000819232 -0.000000975 12 1 -0.000638416 -0.000501723 -0.000001036 13 1 0.000383936 -0.000418213 -0.000000722 14 1 -0.000178235 0.000493569 0.000000460 15 1 0.001029938 -0.001351659 -0.001254528 16 1 -0.001081572 0.002170558 -0.004001746 17 16 0.018914602 -0.016035084 0.000109634 18 8 -0.020839269 0.013584884 0.000030701 19 8 -0.000925584 0.002868884 -0.000089495 ------------------------------------------------------------------- Cartesian Forces: Max 0.020839269 RMS 0.005052376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020352827 RMS 0.002462461 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 5 6 7 DE= -2.54D-03 DEPred=-2.12D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.8346D+00 5.5850D-01 Trust test= 1.20D+00 RLast= 1.86D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01815 0.01826 0.02009 0.02018 Eigenvalues --- 0.02121 0.02152 0.02199 0.02285 0.02367 Eigenvalues --- 0.04204 0.05318 0.05497 0.06466 0.07089 Eigenvalues --- 0.07894 0.08706 0.12523 0.12560 0.13061 Eigenvalues --- 0.13195 0.15991 0.16000 0.16004 0.16019 Eigenvalues --- 0.21998 0.22314 0.22618 0.23982 0.24488 Eigenvalues --- 0.24862 0.33643 0.33663 0.33685 0.33687 Eigenvalues --- 0.37205 0.37230 0.37230 0.37563 0.39131 Eigenvalues --- 0.39496 0.39920 0.41017 0.42793 0.44885 Eigenvalues --- 0.45779 0.48475 0.51650 0.52679 0.65361 Eigenvalues --- 1.10432 RFO step: Lambda=-9.10198137D-04 EMin= 1.80581829D-02 Quartic linear search produced a step of 0.28306. Iteration 1 RMS(Cart)= 0.00944052 RMS(Int)= 0.00014987 Iteration 2 RMS(Cart)= 0.00016056 RMS(Int)= 0.00003904 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82559 0.00364 0.00323 0.00452 0.00775 2.83334 R2 2.09336 0.00200 0.00194 0.00337 0.00531 2.09867 R3 2.09336 0.00199 0.00194 0.00336 0.00530 2.09866 R4 2.67185 0.00571 0.00028 0.00799 0.00827 2.68013 R5 2.64574 -0.00189 0.00244 -0.00384 -0.00139 2.64434 R6 2.67033 -0.00272 0.00144 -0.00695 -0.00551 2.66482 R7 2.79025 0.00373 0.00026 0.00555 0.00581 2.79607 R8 2.68113 -0.00287 0.00222 -0.00765 -0.00543 2.67570 R9 2.07868 0.00464 0.00046 0.01033 0.01079 2.08947 R10 2.07866 0.00464 0.00046 0.01032 0.01078 2.08943 R11 3.54524 -0.00192 0.00944 -0.01379 -0.00435 3.54088 R12 2.05935 -0.00016 0.00049 -0.00047 0.00001 2.05936 R13 2.63019 -0.00157 -0.00006 -0.00436 -0.00442 2.62577 R14 2.62949 -0.00168 -0.00033 -0.00448 -0.00480 2.62469 R15 2.05837 -0.00010 0.00083 -0.00040 0.00043 2.05880 R16 2.65099 -0.00117 0.00272 -0.00431 -0.00159 2.64941 R17 2.05769 -0.00019 0.00105 -0.00090 0.00015 2.05784 R18 2.05600 -0.00017 0.00095 -0.00078 0.00017 2.05616 R19 3.10753 -0.02035 -0.00261 -0.02478 -0.02739 3.08013 R20 2.69859 0.00193 0.00573 0.01070 0.01644 2.71502 A1 1.93566 -0.00007 -0.00259 -0.00062 -0.00325 1.93242 A2 1.93551 -0.00006 -0.00258 -0.00050 -0.00314 1.93238 A3 2.02333 0.00020 0.00644 0.00180 0.00823 2.03157 A4 1.90636 -0.00049 -0.00217 -0.00375 -0.00597 1.90039 A5 1.82773 0.00019 0.00047 0.00142 0.00189 1.82962 A6 1.82800 0.00020 0.00048 0.00147 0.00195 1.82995 A7 2.16663 -0.00118 -0.00399 0.00029 -0.00370 2.16293 A8 2.02572 0.00126 0.00393 0.00089 0.00482 2.03054 A9 2.09083 -0.00007 0.00006 -0.00117 -0.00112 2.08972 A10 2.19275 -0.00278 -0.00251 -0.00684 -0.00934 2.18340 A11 2.06841 0.00084 -0.00052 0.00271 0.00219 2.07060 A12 2.02203 0.00194 0.00302 0.00413 0.00715 2.02918 A13 1.93139 -0.00031 0.00484 -0.00529 -0.00046 1.93093 A14 1.93157 -0.00032 0.00488 -0.00546 -0.00054 1.93103 A15 2.07501 0.00021 0.00427 0.00216 0.00645 2.08146 A16 1.81645 0.00041 0.00372 0.00292 0.00640 1.82285 A17 1.84471 0.00004 -0.00913 0.00321 -0.00595 1.83877 A18 1.84501 0.00004 -0.00915 0.00321 -0.00599 1.83902 A19 2.08863 -0.00049 -0.00192 -0.00280 -0.00472 2.08392 A20 2.11304 -0.00025 -0.00002 -0.00051 -0.00053 2.11252 A21 2.08151 0.00074 0.00194 0.00331 0.00524 2.08675 A22 2.11768 -0.00050 0.00020 -0.00162 -0.00142 2.11626 A23 2.08777 -0.00058 -0.00227 -0.00370 -0.00597 2.08180 A24 2.07774 0.00108 0.00207 0.00532 0.00739 2.08513 A25 2.09148 -0.00014 0.00004 -0.00028 -0.00024 2.09124 A26 2.09302 0.00062 0.00112 0.00331 0.00443 2.09745 A27 2.09869 -0.00048 -0.00117 -0.00303 -0.00420 2.09449 A28 2.08493 0.00012 0.00023 0.00087 0.00110 2.08603 A29 2.09691 0.00045 0.00101 0.00247 0.00348 2.10039 A30 2.10134 -0.00057 -0.00124 -0.00334 -0.00458 2.09676 A31 1.75035 0.00301 -0.00297 0.00816 0.00518 1.75553 A32 1.75349 -0.00462 -0.03061 -0.00404 -0.03464 1.71885 A33 2.77933 0.00161 0.03357 -0.00413 0.02945 2.80879 A34 2.35830 0.00054 -0.00124 -0.00558 -0.00682 2.35148 D1 -2.08102 -0.00035 -0.00322 -0.00278 -0.00596 -2.08698 D2 1.06069 -0.00035 -0.00323 -0.00280 -0.00600 1.05469 D3 2.08081 0.00035 0.00318 0.00275 0.00590 2.08671 D4 -1.06067 0.00035 0.00318 0.00272 0.00586 -1.05480 D5 -0.00023 0.00000 -0.00003 -0.00010 -0.00011 -0.00034 D6 3.14148 0.00000 -0.00004 -0.00012 -0.00015 3.14133 D7 -0.00079 0.00001 -0.00004 0.00025 0.00020 -0.00059 D8 2.13804 0.00019 0.00096 0.00165 0.00264 2.14067 D9 -2.13962 -0.00019 -0.00106 -0.00134 -0.00243 -2.14205 D10 0.00014 0.00000 0.00002 -0.00009 -0.00007 0.00007 D11 -3.14141 0.00000 0.00000 -0.00001 -0.00001 -3.14142 D12 -3.14157 0.00000 0.00002 -0.00006 -0.00003 3.14158 D13 0.00007 0.00000 0.00001 0.00002 0.00003 0.00009 D14 -0.00012 0.00000 0.00000 0.00001 0.00002 -0.00010 D15 3.14145 0.00000 0.00000 0.00002 0.00002 3.14147 D16 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14157 D17 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D18 2.13985 -0.00006 -0.00494 0.00161 -0.00338 2.13648 D19 -2.13903 0.00007 0.00503 -0.00118 0.00385 -2.13517 D20 0.00070 0.00000 0.00005 0.00014 0.00017 0.00087 D21 -1.00179 -0.00006 -0.00492 0.00153 -0.00343 -1.00521 D22 1.00252 0.00007 0.00504 -0.00126 0.00380 1.00632 D23 -3.14094 0.00000 0.00007 0.00006 0.00012 -3.14082 D24 -0.00005 0.00000 -0.00001 -0.00003 -0.00002 -0.00008 D25 3.14156 0.00000 -0.00001 -0.00004 -0.00004 3.14152 D26 3.14159 0.00000 -0.00002 0.00005 0.00002 -3.14158 D27 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 D28 -0.00119 0.00000 -0.00009 -0.00004 -0.00011 -0.00130 D29 -3.13992 0.00001 0.00005 0.00030 0.00024 -3.13968 D30 -2.18290 0.00024 -0.00190 0.00276 0.00100 -2.18190 D31 0.96155 0.00025 -0.00176 0.00310 0.00135 0.96291 D32 2.18102 -0.00025 0.00175 -0.00306 -0.00137 2.17965 D33 -0.95771 -0.00024 0.00189 -0.00273 -0.00102 -0.95872 D34 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D35 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D36 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D37 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D38 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D39 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D40 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D41 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D42 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D43 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D44 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D45 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D46 0.00137 0.00000 0.00009 -0.00017 -0.00009 0.00128 D47 3.13501 -0.00008 -0.00077 -0.00102 -0.00187 3.13314 Item Value Threshold Converged? Maximum Force 0.020353 0.000450 NO RMS Force 0.002462 0.000300 NO Maximum Displacement 0.067966 0.001800 NO RMS Displacement 0.009515 0.001200 NO Predicted change in Energy=-6.121483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.400670 -1.236174 0.000067 2 6 0 -2.789048 0.132742 0.000323 3 6 0 -3.530548 1.319457 0.000653 4 6 0 -5.007995 1.399503 0.000883 5 1 0 -0.807895 -0.739015 -0.000112 6 1 0 -3.092783 -1.804245 0.903315 7 6 0 -1.379989 0.188509 0.000119 8 6 0 -2.836230 2.553455 0.000657 9 1 0 -5.366942 1.974234 0.874617 10 6 0 -1.448060 2.599215 0.000431 11 6 0 -0.711193 1.406467 0.000183 12 1 0 -3.403159 3.483795 0.000839 13 1 0 -0.932009 3.558137 0.000446 14 1 0 0.376473 1.436310 0.000016 15 1 0 -3.093135 -1.803707 -0.903639 16 1 0 -5.367353 1.973400 -0.873209 17 16 0 -6.010896 -0.183261 0.002156 18 8 0 -4.817764 -1.293722 0.000604 19 8 0 -7.324662 0.398289 -0.000710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499337 0.000000 3 C 2.558929 1.399327 0.000000 4 C 3.087117 2.555076 1.479614 0.000000 5 H 2.640009 2.164469 3.413231 4.713184 0.000000 6 H 1.110566 2.158603 3.280846 3.840108 2.677986 7 C 2.472423 1.410162 2.429804 3.824779 1.089767 8 C 3.831434 2.421174 1.415920 2.459303 3.867105 9 H 3.864942 3.286491 2.136560 1.105699 5.376967 10 C 4.303823 2.807443 2.444287 3.756654 3.399057 11 C 3.770523 2.437182 2.820697 4.296808 2.147660 12 H 4.719970 3.406859 2.168083 2.630546 4.956563 13 H 5.392561 3.896399 3.429883 4.612306 4.298944 14 H 4.626984 3.423421 3.908768 5.384594 2.476846 15 H 1.110566 2.158576 3.280736 3.839975 2.678105 16 H 3.864171 3.286143 2.136616 1.105681 5.376629 17 S 2.814588 3.237309 2.900050 1.873754 5.232598 18 O 1.418261 2.480018 2.913011 2.699936 4.048054 19 O 4.250786 4.543381 3.904338 2.523762 6.615263 6 7 8 9 10 6 H 0.000000 7 C 2.778578 0.000000 8 C 4.457597 2.777338 0.000000 9 H 4.410162 4.455261 2.739308 0.000000 10 C 4.786520 2.411666 1.388924 4.063550 0.000000 11 C 4.098328 1.389499 2.414822 4.771058 1.402005 12 H 5.373469 3.866797 1.089468 2.626539 2.145902 13 H 5.851433 3.399276 2.153008 4.789735 1.088963 14 H 4.832482 2.154568 3.401393 5.834475 2.163624 15 H 1.806954 2.778592 4.457423 4.754496 4.786370 16 H 4.753978 4.455065 2.739834 1.747827 4.063957 17 S 3.457609 4.645806 4.191435 2.414674 5.344310 18 O 2.012729 3.743702 4.327500 3.427103 5.148773 19 O 4.855638 5.948373 4.979033 2.661291 6.275232 11 12 13 14 15 11 C 0.000000 12 H 3.400290 0.000000 13 H 2.162971 2.472268 0.000000 14 H 1.088075 4.298583 2.492845 0.000000 15 H 4.098263 5.373255 5.851257 4.832440 0.000000 16 H 4.771169 2.627415 4.790296 5.834597 4.409028 17 S 5.533000 4.499732 6.308182 6.589499 3.458271 18 O 4.914768 4.982547 6.216078 5.867978 2.012979 19 O 6.689873 4.989843 7.130965 7.770777 4.854883 16 17 18 19 16 H 0.000000 17 S 2.414870 0.000000 18 O 3.426322 1.629936 0.000000 19 O 2.659566 1.436729 3.024474 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128848 1.842805 -0.000568 2 6 0 -0.897139 0.749477 -0.000311 3 6 0 -0.584899 -0.614569 0.000019 4 6 0 0.784969 -1.173782 0.000248 5 1 0 -2.483837 2.221658 -0.000747 6 1 0 0.023851 2.480359 0.902681 7 6 0 -2.246838 1.157973 -0.000516 8 6 0 -1.644867 -1.553343 0.000023 9 1 0 0.936032 -1.834340 0.873983 10 6 0 -2.971553 -1.142227 -0.000203 11 6 0 -3.277440 0.226002 -0.000451 12 1 0 -1.413670 -2.617997 0.000205 13 1 0 -3.773039 -1.879425 -0.000189 14 1 0 -4.314963 0.553802 -0.000619 15 1 0 0.024008 2.479735 -0.904274 16 1 0 0.936693 -1.833687 -0.873843 17 16 0 2.250675 -0.006453 0.001522 18 8 0 1.486721 1.433361 -0.000031 19 8 0 3.301733 -0.985972 -0.001344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3354360 0.6591993 0.5174447 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2510864191 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000004 0.000695 Ang= -0.08 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) = -0.438817978502E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9987 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 0.002855654 -0.000516264 -0.000057318 2 6 -0.000970932 0.000280903 -0.000001966 3 6 0.001948650 0.001284295 -0.000009025 4 6 -0.001935548 -0.003323724 0.000015020 5 1 0.000058346 -0.000074789 0.000000140 6 1 0.000016330 -0.000387237 0.000139764 7 6 -0.000332119 -0.001080490 0.000001278 8 6 -0.001310523 -0.000119262 0.000004735 9 1 -0.000011227 0.001169055 0.001354285 10 6 0.000801666 0.000479812 0.000000780 11 6 0.000717998 0.000391809 -0.000000837 12 1 -0.000116598 -0.000031236 -0.000000018 13 1 0.000086681 -0.000099221 -0.000000275 14 1 -0.000003271 0.000102207 0.000000265 15 1 0.000015044 -0.000381777 -0.000136271 16 1 -0.000006750 0.001170080 -0.001363344 17 16 0.009855109 -0.009830477 0.000114860 18 8 -0.014492412 0.012322787 0.000024882 19 8 0.002823902 -0.001356471 -0.000086955 ------------------------------------------------------------------- Cartesian Forces: Max 0.014492412 RMS 0.003262038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016183849 RMS 0.001739531 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -8.21D-04 DEPred=-6.12D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 6.81D-02 DXNew= 1.8346D+00 2.0424D-01 Trust test= 1.34D+00 RLast= 6.81D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01815 0.01826 0.02009 0.02019 Eigenvalues --- 0.02123 0.02153 0.02199 0.02285 0.02357 Eigenvalues --- 0.04245 0.05290 0.05462 0.06431 0.07868 Eigenvalues --- 0.07972 0.08971 0.12574 0.12608 0.12783 Eigenvalues --- 0.13251 0.15633 0.16000 0.16003 0.16025 Eigenvalues --- 0.20895 0.22003 0.22636 0.24011 0.24296 Eigenvalues --- 0.24748 0.30808 0.33646 0.33680 0.33687 Eigenvalues --- 0.33859 0.37230 0.37230 0.37318 0.38893 Eigenvalues --- 0.39645 0.39884 0.40686 0.42745 0.44005 Eigenvalues --- 0.45642 0.48418 0.48578 0.54939 0.64534 Eigenvalues --- 0.99557 RFO step: Lambda=-4.51571240D-04 EMin= 1.80575503D-02 Quartic linear search produced a step of 0.58653. Iteration 1 RMS(Cart)= 0.00521180 RMS(Int)= 0.00001991 Iteration 2 RMS(Cart)= 0.00002253 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 2.83334 0.00005 0.00455 -0.00001 0.00454 2.83787 R2 2.09867 0.00032 0.00311 0.00005 0.00316 2.10183 R3 2.09866 0.00031 0.00311 0.00003 0.00314 2.10180 R4 2.68013 0.00271 0.00485 0.00456 0.00940 2.68953 R5 2.64434 -0.00041 -0.00082 0.00374 0.00293 2.64727 R6 2.66482 0.00013 -0.00323 0.00297 -0.00026 2.66456 R7 2.79607 0.00095 0.00341 0.00324 0.00665 2.80272 R8 2.67570 -0.00038 -0.00318 0.00146 -0.00172 2.67398 R9 2.08947 0.00168 0.00633 0.00377 0.01010 2.09957 R10 2.08943 0.00169 0.00632 0.00380 0.01012 2.09955 R11 3.54088 -0.00048 -0.00255 -0.00974 -0.01229 3.52859 R12 2.05936 0.00009 0.00001 0.00075 0.00076 2.06012 R13 2.62577 0.00110 -0.00259 0.00348 0.00089 2.62666 R14 2.62469 0.00119 -0.00282 0.00370 0.00089 2.62557 R15 2.05880 0.00003 0.00025 0.00053 0.00078 2.05958 R16 2.64941 0.00062 -0.00093 0.00346 0.00252 2.65193 R17 2.05784 -0.00005 0.00009 0.00040 0.00049 2.05833 R18 2.05616 0.00000 0.00010 0.00057 0.00067 2.05684 R19 3.08013 -0.01618 -0.01607 -0.02095 -0.03703 3.04311 R20 2.71502 -0.00313 0.00964 -0.00684 0.00281 2.71783 A1 1.93242 0.00041 -0.00191 0.00283 0.00091 1.93333 A2 1.93238 0.00041 -0.00184 0.00286 0.00101 1.93339 A3 2.03157 -0.00089 0.00483 -0.00451 0.00031 2.03188 A4 1.90039 -0.00026 -0.00350 -0.00055 -0.00406 1.89632 A5 1.82962 0.00016 0.00111 -0.00046 0.00066 1.83028 A6 1.82995 0.00016 0.00114 -0.00038 0.00076 1.83071 A7 2.16293 -0.00060 -0.00217 0.00052 -0.00166 2.16127 A8 2.03054 0.00039 0.00282 -0.00036 0.00247 2.03300 A9 2.08972 0.00021 -0.00065 -0.00016 -0.00081 2.08891 A10 2.18340 -0.00169 -0.00548 -0.00350 -0.00897 2.17443 A11 2.07060 0.00066 0.00129 0.00131 0.00260 2.07320 A12 2.02918 0.00103 0.00419 0.00219 0.00637 2.03555 A13 1.93093 -0.00036 -0.00027 -0.00421 -0.00448 1.92645 A14 1.93103 -0.00038 -0.00032 -0.00433 -0.00465 1.92638 A15 2.08146 -0.00038 0.00378 -0.00028 0.00353 2.08499 A16 1.82285 0.00002 0.00375 -0.00088 0.00285 1.82570 A17 1.83877 0.00060 -0.00349 0.00509 0.00160 1.84037 A18 1.83902 0.00061 -0.00351 0.00514 0.00162 1.84064 A19 2.08392 0.00018 -0.00277 0.00100 -0.00177 2.08215 A20 2.11252 -0.00035 -0.00031 -0.00080 -0.00111 2.11141 A21 2.08675 0.00016 0.00308 -0.00019 0.00288 2.08963 A22 2.11626 -0.00042 -0.00083 -0.00105 -0.00188 2.11438 A23 2.08180 0.00009 -0.00350 0.00041 -0.00309 2.07870 A24 2.08513 0.00033 0.00433 0.00064 0.00497 2.09011 A25 2.09124 -0.00008 -0.00014 0.00029 0.00015 2.09139 A26 2.09745 0.00017 0.00260 0.00031 0.00292 2.10037 A27 2.09449 -0.00009 -0.00246 -0.00061 -0.00307 2.09142 A28 2.08603 -0.00003 0.00065 0.00041 0.00105 2.08709 A29 2.10039 0.00012 0.00204 0.00015 0.00219 2.10257 A30 2.09676 -0.00009 -0.00268 -0.00055 -0.00324 2.09353 A31 1.75553 0.00116 0.00304 0.00334 0.00638 1.76191 A32 1.71885 -0.00045 -0.02032 0.00663 -0.01368 1.70517 A33 2.80879 -0.00071 0.01727 -0.00998 0.00730 2.81608 A34 2.35148 0.00241 -0.00400 0.00443 0.00041 2.35189 D1 -2.08698 0.00011 -0.00350 0.00147 -0.00202 -2.08900 D2 1.05469 0.00011 -0.00352 0.00146 -0.00205 1.05264 D3 2.08671 -0.00011 0.00346 -0.00163 0.00182 2.08853 D4 -1.05480 -0.00011 0.00344 -0.00164 0.00179 -1.05301 D5 -0.00034 -0.00001 -0.00007 -0.00015 -0.00021 -0.00054 D6 3.14133 -0.00001 -0.00009 -0.00015 -0.00024 3.14110 D7 -0.00059 0.00001 0.00012 0.00026 0.00038 -0.00021 D8 2.14067 0.00008 0.00155 0.00069 0.00225 2.14292 D9 -2.14205 -0.00008 -0.00142 -0.00027 -0.00170 -2.14375 D10 0.00007 0.00000 -0.00004 -0.00009 -0.00012 -0.00005 D11 -3.14142 0.00000 -0.00001 -0.00004 -0.00005 -3.14147 D12 3.14158 0.00000 -0.00002 -0.00008 -0.00009 3.14149 D13 0.00009 0.00000 0.00001 -0.00003 -0.00002 0.00008 D14 -0.00010 0.00000 0.00001 0.00002 0.00003 -0.00007 D15 3.14147 0.00000 0.00001 0.00003 0.00004 3.14152 D16 3.14157 0.00000 -0.00001 0.00001 0.00000 3.14157 D17 -0.00005 0.00000 -0.00001 0.00002 0.00002 -0.00003 D18 2.13648 0.00021 -0.00198 0.00331 0.00132 2.13780 D19 -2.13517 -0.00020 0.00226 -0.00284 -0.00058 -2.13576 D20 0.00087 0.00000 0.00010 0.00021 0.00031 0.00118 D21 -1.00521 0.00021 -0.00201 0.00327 0.00125 -1.00397 D22 1.00632 -0.00020 0.00223 -0.00289 -0.00066 1.00566 D23 -3.14082 0.00000 0.00007 0.00017 0.00023 -3.14059 D24 -0.00008 0.00000 -0.00001 0.00001 0.00000 -0.00007 D25 3.14152 0.00000 -0.00003 0.00001 -0.00001 3.14150 D26 -3.14158 0.00000 0.00001 0.00006 0.00007 -3.14150 D27 0.00002 0.00000 0.00000 0.00006 0.00006 0.00007 D28 -0.00130 0.00000 -0.00006 -0.00011 -0.00017 -0.00147 D29 -3.13968 0.00002 0.00014 0.00037 0.00048 -3.13920 D30 -2.18190 0.00024 0.00059 0.00134 0.00195 -2.17995 D31 0.96291 0.00027 0.00079 0.00182 0.00260 0.96550 D32 2.17965 -0.00026 -0.00080 -0.00170 -0.00249 2.17716 D33 -0.95872 -0.00023 -0.00060 -0.00122 -0.00184 -0.96057 D34 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D35 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D36 3.14155 0.00000 0.00000 0.00001 0.00002 3.14157 D37 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D38 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 D39 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 -3.14158 0.00000 0.00002 0.00001 0.00003 -3.14155 D41 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D42 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D43 -3.14158 0.00000 0.00000 -0.00001 0.00000 -3.14159 D44 -3.14155 0.00000 0.00001 -0.00001 0.00000 -3.14155 D45 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D46 0.00128 0.00000 -0.00005 -0.00013 -0.00018 0.00110 D47 3.13314 -0.00006 -0.00110 -0.00130 -0.00242 3.13072 Item Value Threshold Converged? Maximum Force 0.016184 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.023321 0.001800 NO RMS Displacement 0.005219 0.001200 NO Predicted change in Energy=-3.620099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.404544 -1.235295 0.000069 2 6 0 -2.787666 0.133894 0.000311 3 6 0 -3.528247 1.323011 0.000732 4 6 0 -5.009770 1.392132 0.000930 5 1 0 -0.808654 -0.740516 -0.000269 6 1 0 -3.096785 -1.806746 0.903286 7 6 0 -1.378708 0.188736 0.000033 8 6 0 -2.835772 2.556999 0.000773 9 1 0 -5.370039 1.968713 0.879669 10 6 0 -1.447098 2.601735 0.000493 11 6 0 -0.710241 1.407412 0.000133 12 1 0 -3.406845 3.485286 0.001014 13 1 0 -0.927413 3.558989 0.000532 14 1 0 0.377698 1.440139 -0.000080 15 1 0 -3.097510 -1.806166 -0.903745 16 1 0 -5.370263 1.967417 -0.878554 17 16 0 -6.002913 -0.189099 0.002523 18 8 0 -4.826764 -1.289043 0.000984 19 8 0 -7.312321 0.405791 -0.001195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501738 0.000000 3 C 2.561295 1.400877 0.000000 4 C 3.078981 2.553607 1.483135 0.000000 5 H 2.642622 2.163581 3.413843 4.711429 0.000000 6 H 1.112238 2.162638 3.285748 3.834915 2.681194 7 C 2.476262 1.410025 2.430452 3.825281 1.090170 8 C 3.834709 2.423582 1.415008 2.466411 3.870764 9 H 3.860380 3.287626 2.140482 1.111045 5.377774 10 C 4.307481 2.808444 2.442604 3.762415 3.402683 11 C 3.774012 2.436707 2.819269 4.299556 2.150181 12 H 4.720581 3.408109 2.165681 2.636411 4.960645 13 H 5.396419 3.897668 3.429859 4.621786 4.301145 14 H 4.632850 3.424296 3.907701 5.387682 2.482476 15 H 1.112225 2.162673 3.285630 3.834617 2.681555 16 H 3.859196 3.286947 2.140428 1.111037 5.377041 17 S 2.801080 3.231430 2.900078 1.867251 5.223446 18 O 1.423235 2.486498 2.917015 2.687413 4.055378 19 O 4.238382 4.532817 3.893650 2.504918 6.603916 6 7 8 9 10 6 H 0.000000 7 C 2.783811 0.000000 8 C 4.463735 2.780595 0.000000 9 H 4.407078 4.457893 2.746097 0.000000 10 C 4.792829 2.413968 1.389394 4.069783 0.000000 11 C 4.103912 1.389971 2.416492 4.775182 1.403341 12 H 5.377344 3.870476 1.089881 2.631760 2.149714 13 H 5.857666 3.400335 2.155416 4.799873 1.089224 14 H 4.840493 2.156611 3.402024 5.838650 2.163143 15 H 1.807032 2.784013 4.463616 4.753385 4.792817 16 H 4.752680 4.457369 2.746720 1.758224 4.070173 17 S 3.445828 4.639616 4.191878 2.413725 5.342678 18 O 2.018661 3.751390 4.330830 3.417633 5.153668 19 O 4.846044 5.937582 4.966608 2.644070 6.262827 11 12 13 14 15 11 C 0.000000 12 H 3.404296 0.000000 13 H 2.162510 2.480527 0.000000 14 H 1.088432 4.301790 2.488542 0.000000 15 H 4.104038 5.377150 5.857638 4.840679 0.000000 16 H 4.775092 2.632979 4.800501 5.838562 4.405221 17 S 5.528221 4.498964 6.309427 6.585334 3.446389 18 O 4.921040 4.981003 6.221604 5.876637 2.018978 19 O 6.677627 4.973534 7.121075 7.759270 4.844790 16 17 18 19 16 H 0.000000 17 S 2.413940 0.000000 18 O 3.416652 1.610343 0.000000 19 O 2.641974 1.438213 3.008398 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137188 1.840171 -0.000629 2 6 0 -0.895779 0.750126 -0.000386 3 6 0 -0.587605 -0.616434 0.000035 4 6 0 0.788717 -1.169087 0.000233 5 1 0 -2.476982 2.226906 -0.000967 6 1 0 0.034550 2.481059 0.902589 7 6 0 -2.244356 1.161845 -0.000665 8 6 0 -1.647484 -1.553933 0.000076 9 1 0 0.939255 -1.832094 0.878971 10 6 0 -2.973581 -1.139344 -0.000204 11 6 0 -3.276526 0.230908 -0.000565 12 1 0 -1.413577 -2.618418 0.000316 13 1 0 -3.779250 -1.872356 -0.000165 14 1 0 -4.314676 0.557904 -0.000778 15 1 0 0.035044 2.480273 -0.904442 16 1 0 0.939892 -1.830944 -0.879252 17 16 0 2.246762 -0.002583 0.001825 18 8 0 1.497928 1.423057 0.000286 19 8 0 3.287586 -0.995120 -0.001892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3387144 0.6603402 0.5183283 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3522018396 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000006 0.000851 Ang= -0.10 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) = -0.443673708333E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9987 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 0.003340900 -0.000701990 -0.000060453 2 6 -0.002303903 -0.000213234 -0.000003698 3 6 -0.000317841 -0.000836538 -0.000005551 4 6 0.001600550 0.001473385 0.000003873 5 1 0.000166094 0.000312890 -0.000000334 6 1 -0.000585500 0.000415108 -0.000630509 7 6 -0.000651628 -0.001043090 0.000002712 8 6 -0.001397366 -0.000312501 0.000005345 9 1 0.000651930 -0.000025271 -0.000965015 10 6 0.001145925 -0.000548015 -0.000000907 11 6 0.000043763 0.001191760 0.000000544 12 1 0.000402126 -0.000029813 0.000000546 13 1 -0.000274909 -0.000148940 0.000000213 14 1 -0.000240263 -0.000170616 -0.000000262 15 1 -0.000583985 0.000425347 0.000632020 16 1 0.000649218 -0.000018239 0.000958101 17 16 0.003645239 -0.006834814 0.000150963 18 8 -0.007244524 0.009269577 0.000015989 19 8 0.001954173 -0.002205008 -0.000103576 ------------------------------------------------------------------- Cartesian Forces: Max 0.009269577 RMS 0.002057389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010201607 RMS 0.001226063 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -4.86D-04 DEPred=-3.62D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 1.8346D+00 1.5216D-01 Trust test= 1.34D+00 RLast= 5.07D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01815 0.01826 0.02010 0.02019 Eigenvalues --- 0.02124 0.02155 0.02199 0.02286 0.02357 Eigenvalues --- 0.04264 0.05278 0.05451 0.06423 0.07700 Eigenvalues --- 0.08022 0.08583 0.12206 0.12586 0.12671 Eigenvalues --- 0.13266 0.15762 0.16000 0.16002 0.16048 Eigenvalues --- 0.19466 0.22002 0.22588 0.23701 0.24508 Eigenvalues --- 0.25044 0.26575 0.33646 0.33679 0.33687 Eigenvalues --- 0.33774 0.37230 0.37230 0.37326 0.38961 Eigenvalues --- 0.39614 0.39857 0.40506 0.42482 0.44828 Eigenvalues --- 0.46002 0.47747 0.48487 0.55589 0.64094 Eigenvalues --- 0.93419 RFO step: Lambda=-2.39261802D-04 EMin= 1.80569824D-02 Quartic linear search produced a step of 0.53009. Iteration 1 RMS(Cart)= 0.00357273 RMS(Int)= 0.00001100 Iteration 2 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83787 -0.00239 0.00240 -0.00347 -0.00107 2.83681 R2 2.10183 -0.00089 0.00167 -0.00173 -0.00006 2.10177 R3 2.10180 -0.00089 0.00166 -0.00175 -0.00009 2.10171 R4 2.68953 0.00032 0.00498 0.00185 0.00683 2.69636 R5 2.64727 -0.00142 0.00155 -0.00217 -0.00062 2.64665 R6 2.66456 -0.00031 -0.00014 -0.00150 -0.00163 2.66293 R7 2.80272 -0.00164 0.00353 -0.00118 0.00234 2.80506 R8 2.67398 -0.00054 -0.00091 -0.00168 -0.00260 2.67138 R9 2.09957 -0.00099 0.00536 -0.00144 0.00392 2.10349 R10 2.09955 -0.00098 0.00536 -0.00141 0.00395 2.10351 R11 3.52859 0.00190 -0.00651 -0.00264 -0.00916 3.51943 R12 2.06012 -0.00018 0.00040 -0.00076 -0.00035 2.05977 R13 2.62666 0.00036 0.00047 -0.00037 0.00010 2.62677 R14 2.62557 0.00048 0.00047 -0.00022 0.00025 2.62583 R15 2.05958 -0.00024 0.00041 -0.00082 -0.00041 2.05917 R16 2.65193 -0.00081 0.00134 -0.00301 -0.00167 2.65026 R17 2.05833 -0.00026 0.00026 -0.00081 -0.00055 2.05778 R18 2.05684 -0.00025 0.00036 -0.00079 -0.00043 2.05640 R19 3.04311 -0.01020 -0.01963 -0.01240 -0.03202 3.01108 R20 2.71783 -0.00269 0.00149 -0.00279 -0.00131 2.71652 A1 1.93333 0.00052 0.00048 0.00301 0.00349 1.93682 A2 1.93339 0.00051 0.00054 0.00301 0.00354 1.93693 A3 2.03188 -0.00130 0.00016 -0.00690 -0.00673 2.02515 A4 1.89632 -0.00001 -0.00215 0.00167 -0.00050 1.89583 A5 1.83028 0.00014 0.00035 -0.00039 -0.00004 1.83024 A6 1.83071 0.00015 0.00040 -0.00030 0.00011 1.83081 A7 2.16127 0.00001 -0.00088 0.00108 0.00021 2.16148 A8 2.03300 -0.00027 0.00131 -0.00136 -0.00005 2.03295 A9 2.08891 0.00026 -0.00043 0.00027 -0.00016 2.08875 A10 2.17443 -0.00019 -0.00475 0.00127 -0.00349 2.17095 A11 2.07320 0.00021 0.00138 -0.00024 0.00114 2.07434 A12 2.03555 -0.00002 0.00338 -0.00103 0.00235 2.03790 A13 1.92645 -0.00013 -0.00238 -0.00193 -0.00431 1.92214 A14 1.92638 -0.00014 -0.00246 -0.00199 -0.00445 1.92193 A15 2.08499 -0.00080 0.00187 -0.00172 0.00014 2.08513 A16 1.82570 -0.00026 0.00151 -0.00276 -0.00128 1.82442 A17 1.84037 0.00071 0.00085 0.00423 0.00509 1.84546 A18 1.84064 0.00072 0.00086 0.00430 0.00516 1.84580 A19 2.08215 0.00040 -0.00094 0.00146 0.00053 2.08267 A20 2.11141 -0.00017 -0.00059 0.00000 -0.00059 2.11082 A21 2.08963 -0.00023 0.00153 -0.00146 0.00006 2.08970 A22 2.11438 -0.00015 -0.00100 0.00013 -0.00087 2.11351 A23 2.07870 0.00041 -0.00164 0.00173 0.00009 2.07879 A24 2.09011 -0.00026 0.00264 -0.00185 0.00078 2.09089 A25 2.09139 -0.00004 0.00008 0.00006 0.00014 2.09153 A26 2.10037 -0.00016 0.00155 -0.00089 0.00065 2.10102 A27 2.09142 0.00019 -0.00163 0.00083 -0.00080 2.09063 A28 2.08709 -0.00011 0.00056 -0.00022 0.00034 2.08743 A29 2.10257 -0.00011 0.00116 -0.00067 0.00049 2.10306 A30 2.09353 0.00023 -0.00172 0.00089 -0.00083 2.09270 A31 1.76191 -0.00078 0.00338 -0.00223 0.00114 1.76306 A32 1.70517 0.00202 -0.00725 0.00951 0.00226 1.70743 A33 2.81608 -0.00124 0.00387 -0.00729 -0.00342 2.81267 A34 2.35189 0.00306 0.00022 0.00850 0.00872 2.36061 D1 -2.08900 0.00034 -0.00107 0.00293 0.00187 -2.08713 D2 1.05264 0.00034 -0.00109 0.00293 0.00185 1.05449 D3 2.08853 -0.00034 0.00096 -0.00318 -0.00222 2.08631 D4 -1.05301 -0.00034 0.00095 -0.00318 -0.00224 -1.05525 D5 -0.00054 -0.00001 -0.00011 -0.00018 -0.00029 -0.00083 D6 3.14110 -0.00001 -0.00012 -0.00019 -0.00031 3.14079 D7 -0.00021 0.00001 0.00020 0.00026 0.00046 0.00025 D8 2.14292 -0.00005 0.00119 -0.00056 0.00064 2.14356 D9 -2.14375 0.00006 -0.00090 0.00102 0.00011 -2.14363 D10 -0.00005 0.00000 -0.00007 -0.00007 -0.00014 -0.00019 D11 -3.14147 0.00000 -0.00003 -0.00003 -0.00005 -3.14152 D12 3.14149 0.00000 -0.00005 -0.00007 -0.00012 3.14137 D13 0.00008 0.00000 -0.00001 -0.00002 -0.00003 0.00004 D14 -0.00007 0.00000 0.00002 0.00002 0.00004 -0.00004 D15 3.14152 0.00000 0.00002 0.00002 0.00004 3.14156 D16 3.14157 0.00000 0.00000 0.00002 0.00002 3.14158 D17 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D18 2.13780 0.00025 0.00070 0.00306 0.00375 2.14155 D19 -2.13576 -0.00023 -0.00031 -0.00258 -0.00288 -2.13864 D20 0.00118 0.00001 0.00016 0.00026 0.00042 0.00160 D21 -1.00397 0.00024 0.00066 0.00301 0.00366 -1.00030 D22 1.00566 -0.00023 -0.00035 -0.00263 -0.00296 1.00270 D23 -3.14059 0.00001 0.00012 0.00021 0.00034 -3.14025 D24 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00006 D25 3.14150 0.00000 -0.00001 0.00001 0.00001 3.14151 D26 -3.14150 0.00000 0.00004 0.00006 0.00010 -3.14140 D27 0.00007 0.00000 0.00003 0.00006 0.00009 0.00016 D28 -0.00147 -0.00001 -0.00009 -0.00017 -0.00027 -0.00173 D29 -3.13920 0.00003 0.00025 0.00039 0.00064 -3.13856 D30 -2.17995 0.00013 0.00103 -0.00002 0.00102 -2.17893 D31 0.96550 0.00016 0.00138 0.00054 0.00192 0.96743 D32 2.17716 -0.00015 -0.00132 -0.00035 -0.00168 2.17549 D33 -0.96057 -0.00011 -0.00098 0.00021 -0.00077 -0.96134 D34 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D35 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D36 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D37 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -3.14155 0.00000 0.00002 0.00000 0.00002 -3.14153 D41 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D42 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D43 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D44 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D45 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 D46 0.00110 0.00000 -0.00010 -0.00008 -0.00018 0.00092 D47 3.13072 -0.00007 -0.00128 -0.00155 -0.00283 3.12789 Item Value Threshold Converged? Maximum Force 0.010202 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.021860 0.001800 NO RMS Displacement 0.003578 0.001200 NO Predicted change in Energy=-1.896706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.404669 -1.233756 0.000071 2 6 0 -2.787475 0.134672 0.000308 3 6 0 -3.527159 1.323959 0.000822 4 6 0 -5.010113 1.388868 0.000966 5 1 0 -0.809329 -0.740204 -0.000445 6 1 0 -3.100729 -1.807672 0.902981 7 6 0 -1.379355 0.188846 -0.000053 8 6 0 -2.836010 2.557115 0.000911 9 1 0 -5.368072 1.969385 0.880683 10 6 0 -1.447187 2.601381 0.000565 11 6 0 -0.711032 1.407662 0.000082 12 1 0 -3.407380 3.484964 0.001229 13 1 0 -0.926688 3.557862 0.000638 14 1 0 0.376656 1.441063 -0.000196 15 1 0 -3.101913 -1.806941 -0.903665 16 1 0 -5.368108 1.967537 -0.879963 17 16 0 -5.996355 -0.190963 0.003036 18 8 0 -4.830850 -1.277476 0.001473 19 8 0 -7.308089 0.397085 -0.001804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501174 0.000000 3 C 2.560647 1.400549 0.000000 4 C 3.074997 2.552083 1.484373 0.000000 5 H 2.641852 2.162977 3.412825 4.709515 0.000000 6 H 1.112207 2.164636 3.286769 3.831089 2.684433 7 C 2.475013 1.409161 2.429310 3.823932 1.089983 8 C 3.833285 2.422929 1.413633 2.468101 3.870368 9 H 3.858826 3.286443 2.140020 1.113120 5.375908 10 C 4.305812 2.807317 2.440920 3.763593 3.401919 11 C 3.772634 2.435594 2.817371 4.299121 2.150115 12 H 4.718721 3.407160 2.164322 2.638630 4.960032 13 H 5.394440 3.896249 3.428231 4.623731 4.299668 14 H 4.631747 3.423212 3.905572 5.387022 2.482839 15 H 1.112179 2.164694 3.286559 3.830506 2.685084 16 H 3.857179 3.285413 2.139875 1.113129 5.374744 17 S 2.793611 3.225362 2.896882 1.862403 5.216025 18 O 1.426852 2.483857 2.909824 2.672363 4.057252 19 O 4.230406 4.528225 3.892883 2.502866 6.597523 6 7 8 9 10 6 H 0.000000 7 C 2.786518 0.000000 8 C 4.464882 2.780385 0.000000 9 H 4.405394 4.455993 2.744224 0.000000 10 C 4.794612 2.413489 1.389528 4.067845 0.000000 11 C 4.106611 1.390025 2.415941 4.772735 1.402458 12 H 5.377656 3.870050 1.089665 2.629588 2.150134 13 H 5.859149 3.399291 2.155691 4.798294 1.088932 14 H 4.843782 2.156763 3.400999 5.835835 2.161652 15 H 1.806647 2.786913 4.464745 4.751843 4.794690 16 H 4.751011 4.455124 2.745007 1.760648 4.068256 17 S 3.436321 4.632597 4.188045 2.414976 5.337802 18 O 2.021668 3.750056 4.322438 3.406423 5.147301 19 O 4.835439 5.932391 4.966411 2.648505 6.261718 11 12 13 14 15 11 C 0.000000 12 H 3.403744 0.000000 13 H 2.160987 2.481763 0.000000 14 H 1.088201 4.300751 2.485868 0.000000 15 H 4.106914 5.377398 5.859221 4.844196 0.000000 16 H 4.772451 2.631261 4.799041 5.835536 4.402600 17 S 5.521798 4.496136 6.305174 6.578662 3.436756 18 O 4.917608 4.970624 6.214738 5.874400 2.022086 19 O 6.674012 4.974992 7.121292 7.755334 4.833529 16 17 18 19 16 H 0.000000 17 S 2.415266 0.000000 18 O 3.405244 1.593397 0.000000 19 O 2.645943 1.437522 2.990130 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139807 1.838092 -0.000715 2 6 0 -0.894404 0.750006 -0.000478 3 6 0 -0.588634 -0.616757 0.000035 4 6 0 0.789820 -1.167418 0.000180 5 1 0 -2.473012 2.228676 -0.001231 6 1 0 0.042293 2.480159 0.902195 7 6 0 -2.241515 1.163560 -0.000840 8 6 0 -1.648017 -1.552742 0.000124 9 1 0 0.936149 -1.833543 0.879897 10 6 0 -2.973643 -1.136204 -0.000221 11 6 0 -3.274618 0.233577 -0.000705 12 1 0 -1.414855 -2.617169 0.000443 13 1 0 -3.780630 -1.867331 -0.000149 14 1 0 -4.312394 0.560995 -0.000983 15 1 0 0.043169 2.479078 -0.904452 16 1 0 0.936793 -1.831811 -0.880750 17 16 0 2.242170 -0.001562 0.002249 18 8 0 1.500518 1.408709 0.000687 19 8 0 3.286356 -0.989551 -0.002591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3500505 0.6611674 0.5193977 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5708764927 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000010 0.000314 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.446270239942E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9987 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 0.002306781 -0.001027464 -0.000069452 2 6 -0.001936560 -0.001032668 -0.000004525 3 6 -0.002038332 -0.001427659 -0.000002958 4 6 0.002946580 0.004728240 -0.000011018 5 1 0.000245752 0.000227077 -0.000000357 6 1 -0.000696879 0.000658781 -0.000780083 7 6 -0.000159986 -0.001168451 0.000003859 8 6 -0.001245161 0.000285670 0.000006335 9 1 0.000623738 -0.000682509 -0.001755603 10 6 0.001042524 -0.000052224 -0.000001098 11 6 0.000508779 0.000943236 0.000000505 12 1 0.000405625 0.000132000 0.000000720 13 1 -0.000286930 0.000084540 0.000000425 14 1 -0.000064962 -0.000274507 -0.000000421 15 1 -0.000693956 0.000670753 0.000778884 16 1 0.000615515 -0.000674815 0.001754824 17 16 -0.000395029 -0.005165134 0.000201309 18 8 -0.002251611 0.005364523 0.000009283 19 8 0.001074112 -0.001589390 -0.000130629 ------------------------------------------------------------------- Cartesian Forces: Max 0.005364523 RMS 0.001507241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004863563 RMS 0.000869474 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 Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.60D-04 DEPred=-1.90D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 1.8346D+00 1.1881D-01 Trust test= 1.37D+00 RLast= 3.96D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01815 0.01826 0.02010 0.02019 Eigenvalues --- 0.02124 0.02155 0.02199 0.02286 0.02363 Eigenvalues --- 0.04260 0.05265 0.05462 0.06438 0.07550 Eigenvalues --- 0.07907 0.08679 0.11809 0.12586 0.12744 Eigenvalues --- 0.13244 0.15969 0.16000 0.16010 0.16178 Eigenvalues --- 0.16454 0.22001 0.22609 0.24035 0.24566 Eigenvalues --- 0.25110 0.26509 0.33646 0.33685 0.33687 Eigenvalues --- 0.33738 0.37230 0.37230 0.37351 0.39334 Eigenvalues --- 0.39600 0.39828 0.40420 0.42438 0.44988 Eigenvalues --- 0.46680 0.47390 0.48483 0.57006 0.59357 Eigenvalues --- 0.85220 RFO step: Lambda=-1.20300881D-04 EMin= 1.80564877D-02 Quartic linear search produced a step of 0.59800. Iteration 1 RMS(Cart)= 0.00358597 RMS(Int)= 0.00001626 Iteration 2 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000900 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83681 -0.00214 -0.00064 -0.00242 -0.00305 2.83376 R2 2.10177 -0.00116 -0.00003 -0.00209 -0.00212 2.09964 R3 2.10171 -0.00117 -0.00005 -0.00210 -0.00215 2.09957 R4 2.69636 -0.00069 0.00409 -0.00045 0.00365 2.70000 R5 2.64665 -0.00019 -0.00037 0.00088 0.00051 2.64717 R6 2.66293 0.00047 -0.00098 0.00105 0.00007 2.66300 R7 2.80506 -0.00194 0.00140 -0.00191 -0.00053 2.80453 R8 2.67138 0.00041 -0.00155 0.00111 -0.00045 2.67093 R9 2.10349 -0.00194 0.00234 -0.00369 -0.00135 2.10214 R10 2.10351 -0.00194 0.00236 -0.00368 -0.00132 2.10219 R11 3.51943 0.00349 -0.00548 0.00434 -0.00115 3.51828 R12 2.05977 -0.00007 -0.00021 -0.00012 -0.00033 2.05944 R13 2.62677 0.00074 0.00006 0.00136 0.00142 2.62819 R14 2.62583 0.00080 0.00015 0.00142 0.00157 2.62739 R15 2.05917 -0.00010 -0.00024 -0.00016 -0.00041 2.05876 R16 2.65026 -0.00002 -0.00100 0.00050 -0.00049 2.64977 R17 2.05778 -0.00006 -0.00033 0.00002 -0.00030 2.05748 R18 2.05640 -0.00007 -0.00026 -0.00004 -0.00030 2.05611 R19 3.01108 -0.00486 -0.01915 -0.00325 -0.02240 2.98869 R20 2.71652 -0.00163 -0.00078 -0.00300 -0.00378 2.71274 A1 1.93682 0.00038 0.00209 0.00213 0.00418 1.94100 A2 1.93693 0.00038 0.00212 0.00211 0.00420 1.94113 A3 2.02515 -0.00094 -0.00402 -0.00487 -0.00887 2.01628 A4 1.89583 0.00013 -0.00030 0.00241 0.00209 1.89792 A5 1.83024 0.00003 -0.00003 -0.00089 -0.00092 1.82932 A6 1.83081 0.00004 0.00006 -0.00079 -0.00073 1.83009 A7 2.16148 0.00008 0.00012 0.00021 0.00034 2.16182 A8 2.03295 -0.00028 -0.00003 -0.00076 -0.00079 2.03216 A9 2.08875 0.00020 -0.00009 0.00055 0.00046 2.08921 A10 2.17095 0.00048 -0.00209 0.00303 0.00093 2.17187 A11 2.07434 -0.00007 0.00068 -0.00081 -0.00012 2.07421 A12 2.03790 -0.00041 0.00141 -0.00222 -0.00081 2.03710 A13 1.92214 0.00022 -0.00258 0.00126 -0.00131 1.92083 A14 1.92193 0.00021 -0.00266 0.00126 -0.00140 1.92053 A15 2.08513 -0.00101 0.00008 -0.00262 -0.00256 2.08257 A16 1.82442 -0.00034 -0.00077 -0.00209 -0.00288 1.82154 A17 1.84546 0.00049 0.00304 0.00103 0.00407 1.84953 A18 1.84580 0.00050 0.00309 0.00109 0.00419 1.84999 A19 2.08267 0.00037 0.00031 0.00138 0.00170 2.08437 A20 2.11082 -0.00005 -0.00035 0.00005 -0.00031 2.11051 A21 2.08970 -0.00031 0.00004 -0.00143 -0.00139 2.08831 A22 2.11351 0.00002 -0.00052 0.00045 -0.00007 2.11343 A23 2.07879 0.00042 0.00005 0.00173 0.00178 2.08057 A24 2.09089 -0.00044 0.00047 -0.00218 -0.00171 2.08918 A25 2.09153 0.00001 0.00008 0.00013 0.00021 2.09175 A26 2.10102 -0.00031 0.00039 -0.00167 -0.00128 2.09975 A27 2.09063 0.00029 -0.00048 0.00154 0.00107 2.09169 A28 2.08743 -0.00011 0.00020 -0.00037 -0.00016 2.08726 A29 2.10306 -0.00023 0.00029 -0.00129 -0.00100 2.10206 A30 2.09270 0.00033 -0.00049 0.00166 0.00117 2.09387 A31 1.76306 -0.00116 0.00068 -0.00318 -0.00251 1.76055 A32 1.70743 0.00195 0.00135 0.00381 0.00517 1.71259 A33 2.81267 -0.00080 -0.00204 -0.00064 -0.00267 2.80999 A34 2.36061 0.00254 0.00522 0.00743 0.01267 2.37328 D1 -2.08713 0.00033 0.00112 0.00280 0.00393 -2.08320 D2 1.05449 0.00033 0.00111 0.00280 0.00392 1.05841 D3 2.08631 -0.00034 -0.00133 -0.00312 -0.00446 2.08186 D4 -1.05525 -0.00034 -0.00134 -0.00312 -0.00447 -1.05972 D5 -0.00083 -0.00001 -0.00017 -0.00022 -0.00039 -0.00123 D6 3.14079 -0.00001 -0.00018 -0.00022 -0.00040 3.14039 D7 0.00025 0.00001 0.00028 0.00027 0.00054 0.00080 D8 2.14356 -0.00008 0.00038 -0.00076 -0.00036 2.14320 D9 -2.14363 0.00009 0.00007 0.00124 0.00130 -2.14233 D10 -0.00019 0.00000 -0.00008 -0.00005 -0.00013 -0.00032 D11 -3.14152 0.00000 -0.00003 -0.00002 -0.00004 -3.14156 D12 3.14137 0.00000 -0.00007 -0.00005 -0.00012 3.14125 D13 0.00004 0.00000 -0.00002 -0.00002 -0.00004 0.00001 D14 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D15 3.14156 0.00000 0.00002 0.00001 0.00003 3.14159 D16 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14158 D17 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D18 2.14155 0.00009 0.00224 0.00078 0.00301 2.14456 D19 -2.13864 -0.00007 -0.00172 -0.00030 -0.00201 -2.14065 D20 0.00160 0.00001 0.00025 0.00028 0.00054 0.00214 D21 -1.00030 0.00009 0.00219 0.00074 0.00293 -0.99738 D22 1.00270 -0.00008 -0.00177 -0.00033 -0.00210 1.00060 D23 -3.14025 0.00001 0.00020 0.00025 0.00045 -3.13980 D24 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00003 D25 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D26 -3.14140 0.00000 0.00006 0.00004 0.00010 -3.14130 D27 0.00016 0.00000 0.00005 0.00004 0.00009 0.00025 D28 -0.00173 -0.00001 -0.00016 -0.00022 -0.00038 -0.00211 D29 -3.13856 0.00003 0.00038 0.00039 0.00078 -3.13778 D30 -2.17893 0.00000 0.00061 -0.00092 -0.00031 -2.17924 D31 0.96743 0.00004 0.00115 -0.00032 0.00085 0.96827 D32 2.17549 -0.00002 -0.00100 0.00054 -0.00047 2.17502 D33 -0.96134 0.00002 -0.00046 0.00115 0.00068 -0.96065 D34 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D37 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D38 0.00003 0.00000 0.00000 0.00000 0.00001 0.00004 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -3.14153 0.00000 0.00001 0.00000 0.00001 -3.14152 D41 0.00003 0.00000 0.00000 0.00000 0.00001 0.00003 D42 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D43 3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14157 D44 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D45 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D46 0.00092 0.00000 -0.00011 -0.00005 -0.00016 0.00076 D47 3.12789 -0.00009 -0.00169 -0.00186 -0.00355 3.12434 Item Value Threshold Converged? Maximum Force 0.004864 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.022833 0.001800 NO RMS Displacement 0.003592 0.001200 NO Predicted change in Energy=-1.053066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.403025 -1.233308 0.000055 2 6 0 -2.787425 0.134068 0.000303 3 6 0 -3.527659 1.323332 0.000905 4 6 0 -5.010296 1.389097 0.000984 5 1 0 -0.807855 -0.739914 -0.000610 6 1 0 -3.104712 -1.808632 0.902562 7 6 0 -1.379260 0.188084 -0.000132 8 6 0 -2.836895 2.556432 0.001051 9 1 0 -5.366236 1.972211 0.878899 10 6 0 -1.447250 2.600925 0.000649 11 6 0 -0.710809 1.407690 0.000043 12 1 0 -3.406702 3.484990 0.001451 13 1 0 -0.928189 3.558004 0.000764 14 1 0 0.376750 1.440203 -0.000295 15 1 0 -3.106452 -1.807646 -0.903603 16 1 0 -5.366134 1.969698 -0.878668 17 16 0 -5.993100 -0.192157 0.003714 18 8 0 -4.831444 -1.265393 0.002058 19 8 0 -7.307163 0.385703 -0.002491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499561 0.000000 3 C 2.559677 1.400820 0.000000 4 C 3.075765 2.552695 1.484094 0.000000 5 H 2.641656 2.163919 3.413843 4.710966 0.000000 6 H 1.111084 2.165370 3.286498 3.830087 2.689504 7 C 2.473051 1.409201 2.429899 3.824507 1.089810 8 C 3.831793 2.422869 1.413397 2.467051 3.870776 9 H 3.860300 3.286482 2.138289 1.112407 5.376616 10 C 4.304231 2.807392 2.441382 3.763485 3.401476 11 C 3.771326 2.436072 2.818113 4.299527 2.149796 12 H 4.718300 3.407665 2.165040 2.638993 4.960225 13 H 5.392725 3.896163 3.427973 4.622526 4.299603 14 H 4.629726 3.423155 3.906158 5.387288 2.481170 15 H 1.111043 2.165428 3.286118 3.829107 2.690538 16 H 3.858135 3.285098 2.138090 1.112433 5.375025 17 S 2.791505 3.222234 2.893979 1.861794 5.214099 18 O 1.428781 2.477198 2.898509 2.660508 4.057758 19 O 4.226524 4.526739 3.894074 2.506474 6.596062 6 7 8 9 10 6 H 0.000000 7 C 2.789071 0.000000 8 C 4.465225 2.780966 0.000000 9 H 4.405658 4.455534 2.740346 0.000000 10 C 4.796335 2.413799 1.390357 4.065102 0.000000 11 C 4.109750 1.390779 2.416578 4.771171 1.402197 12 H 5.378256 3.870415 1.089449 2.626441 2.149656 13 H 5.860996 3.399974 2.155529 4.793967 1.088771 14 H 4.846716 2.156704 3.401983 5.834201 2.162002 15 H 1.806166 2.789693 4.465001 4.750921 4.796470 16 H 4.750010 4.454340 2.741389 1.757569 4.065624 17 S 3.429827 4.629484 4.185257 2.417312 5.335361 18 O 2.021787 3.745687 4.310982 3.396605 5.138208 19 O 4.826472 5.931197 4.969444 2.657265 6.264647 11 12 13 14 15 11 C 0.000000 12 H 3.403382 0.000000 13 H 2.161273 2.479587 0.000000 14 H 1.088045 4.300658 2.487558 0.000000 15 H 4.110239 5.377850 5.861135 4.847389 0.000000 16 H 4.770748 2.628706 4.794942 5.833749 4.401717 17 S 5.519250 4.495650 6.302145 6.575683 3.430126 18 O 4.911722 4.959438 6.204881 5.869032 2.022339 19 O 6.675055 4.981887 7.124241 7.755933 4.823770 16 17 18 19 16 H 0.000000 17 S 2.417705 0.000000 18 O 3.395200 1.581545 0.000000 19 O 2.654114 1.435521 2.975790 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139447 1.837678 -0.000849 2 6 0 -0.893424 0.750544 -0.000601 3 6 0 -0.587771 -0.616522 0.000000 4 6 0 0.789842 -1.168535 0.000079 5 1 0 -2.472976 2.229585 -0.001515 6 1 0 0.048010 2.479260 0.901658 7 6 0 -2.240331 1.164896 -0.001037 8 6 0 -1.647211 -1.552084 0.000146 9 1 0 0.933095 -1.836512 0.877994 10 6 0 -2.973492 -1.134865 -0.000256 11 6 0 -3.274253 0.234696 -0.000861 12 1 0 -1.416261 -2.616772 0.000546 13 1 0 -3.779663 -1.866651 -0.000140 14 1 0 -4.311460 0.563397 -0.001200 15 1 0 0.049327 2.477754 -0.904507 16 1 0 0.933829 -1.834107 -0.879573 17 16 0 2.239966 -0.000884 0.002809 18 8 0 1.498223 1.395934 0.001154 19 8 0 3.289252 -0.980517 -0.003396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3593936 0.6614423 0.5200160 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7241415635 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000015 -0.000016 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) = -0.447677297162E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9987 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 0.000874241 -0.000844971 -0.000084094 2 6 -0.000635819 -0.000604715 -0.000005006 3 6 -0.001738707 -0.001268420 -0.000002460 4 6 0.002992993 0.005410927 -0.000021889 5 1 0.000133155 0.000125915 -0.000000330 6 1 -0.000442673 0.000513674 -0.000507765 7 6 -0.000037927 -0.000389413 0.000005584 8 6 -0.000355358 0.000226102 0.000007461 9 1 0.000322517 -0.000758497 -0.001397794 10 6 0.000484894 -0.000181169 -0.000001121 11 6 0.000134666 0.000543888 0.000000623 12 1 0.000248581 0.000114259 0.000000580 13 1 -0.000179857 0.000095788 0.000000412 14 1 -0.000024118 -0.000188330 -0.000000505 15 1 -0.000440544 0.000526562 0.000504053 16 1 0.000312038 -0.000753947 0.001402096 17 16 -0.001435799 -0.003866634 0.000261135 18 8 0.000063777 0.001876393 0.000006919 19 8 -0.000276062 -0.000577411 -0.000167899 ------------------------------------------------------------------- Cartesian Forces: Max 0.005410927 RMS 0.001139203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003881794 RMS 0.000574309 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 5 6 7 8 9 10 11 DE= -1.41D-04 DEPred=-1.05D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 1.8346D+00 9.7876D-02 Trust test= 1.34D+00 RLast= 3.26D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01806 0.01815 0.01826 0.02010 0.02019 Eigenvalues --- 0.02123 0.02154 0.02199 0.02286 0.02368 Eigenvalues --- 0.04246 0.05221 0.05477 0.06465 0.07378 Eigenvalues --- 0.07943 0.08950 0.12023 0.12570 0.12926 Eigenvalues --- 0.13209 0.14480 0.16000 0.16003 0.16026 Eigenvalues --- 0.16314 0.22000 0.22640 0.24244 0.24491 Eigenvalues --- 0.24923 0.25849 0.33646 0.33687 0.33688 Eigenvalues --- 0.33711 0.37230 0.37230 0.37343 0.38095 Eigenvalues --- 0.39664 0.39775 0.40553 0.42420 0.44466 Eigenvalues --- 0.46080 0.46961 0.48479 0.52403 0.57821 Eigenvalues --- 0.77446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-5.33314193D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56074 -0.56074 Iteration 1 RMS(Cart)= 0.00277865 RMS(Int)= 0.00001059 Iteration 2 RMS(Cart)= 0.00001224 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83376 -0.00096 -0.00171 -0.00102 -0.00272 2.83104 R2 2.09964 -0.00080 -0.00119 -0.00132 -0.00251 2.09714 R3 2.09957 -0.00080 -0.00120 -0.00132 -0.00253 2.09704 R4 2.70000 -0.00068 0.00204 -0.00132 0.00074 2.70074 R5 2.64717 0.00009 0.00029 -0.00026 0.00003 2.64719 R6 2.66300 0.00027 0.00004 0.00002 0.00007 2.66307 R7 2.80453 -0.00128 -0.00030 -0.00174 -0.00205 2.80248 R8 2.67093 0.00044 -0.00025 0.00069 0.00044 2.67137 R9 2.10214 -0.00160 -0.00076 -0.00338 -0.00413 2.09801 R10 2.10219 -0.00160 -0.00074 -0.00338 -0.00412 2.09808 R11 3.51828 0.00388 -0.00065 0.00660 0.00594 3.52422 R12 2.05944 -0.00004 -0.00018 -0.00019 -0.00037 2.05907 R13 2.62819 0.00025 0.00080 -0.00001 0.00079 2.62898 R14 2.62739 0.00024 0.00088 -0.00001 0.00086 2.62826 R15 2.05876 -0.00003 -0.00023 -0.00014 -0.00037 2.05839 R16 2.64977 -0.00018 -0.00028 -0.00089 -0.00117 2.64860 R17 2.05748 0.00000 -0.00017 -0.00007 -0.00024 2.05724 R18 2.05611 -0.00003 -0.00017 -0.00017 -0.00034 2.05577 R19 2.98869 -0.00133 -0.01256 0.00276 -0.00979 2.97890 R20 2.71274 0.00002 -0.00212 -0.00013 -0.00225 2.71049 A1 1.94100 0.00011 0.00235 0.00044 0.00276 1.94376 A2 1.94113 0.00010 0.00235 0.00042 0.00275 1.94387 A3 2.01628 -0.00025 -0.00497 -0.00152 -0.00648 2.00980 A4 1.89792 0.00017 0.00117 0.00198 0.00313 1.90105 A5 1.82932 -0.00007 -0.00051 -0.00066 -0.00117 1.82815 A6 1.83009 -0.00005 -0.00041 -0.00055 -0.00096 1.82912 A7 2.16182 0.00009 0.00019 -0.00011 0.00008 2.16190 A8 2.03216 -0.00013 -0.00045 -0.00021 -0.00066 2.03150 A9 2.08921 0.00004 0.00026 0.00032 0.00057 2.08978 A10 2.17187 0.00059 0.00052 0.00287 0.00338 2.17525 A11 2.07421 -0.00022 -0.00007 -0.00109 -0.00115 2.07306 A12 2.03710 -0.00037 -0.00045 -0.00178 -0.00222 2.03487 A13 1.92083 0.00038 -0.00073 0.00230 0.00157 1.92240 A14 1.92053 0.00037 -0.00078 0.00232 0.00155 1.92207 A15 2.08257 -0.00086 -0.00143 -0.00196 -0.00341 2.07916 A16 1.82154 -0.00024 -0.00162 -0.00078 -0.00240 1.81914 A17 1.84953 0.00019 0.00228 -0.00101 0.00128 1.85081 A18 1.84999 0.00020 0.00235 -0.00096 0.00140 1.85139 A19 2.08437 0.00015 0.00095 0.00051 0.00146 2.08583 A20 2.11051 0.00008 -0.00017 0.00040 0.00022 2.11073 A21 2.08831 -0.00022 -0.00078 -0.00091 -0.00169 2.08662 A22 2.11343 0.00012 -0.00004 0.00072 0.00068 2.11411 A23 2.08057 0.00022 0.00100 0.00090 0.00190 2.08247 A24 2.08918 -0.00034 -0.00096 -0.00162 -0.00258 2.08660 A25 2.09175 0.00003 0.00012 -0.00001 0.00011 2.09185 A26 2.09975 -0.00022 -0.00072 -0.00099 -0.00170 2.09804 A27 2.09169 0.00020 0.00060 0.00100 0.00160 2.09329 A28 2.08726 -0.00004 -0.00009 -0.00034 -0.00043 2.08683 A29 2.10206 -0.00017 -0.00056 -0.00074 -0.00130 2.10075 A30 2.09387 0.00022 0.00065 0.00108 0.00173 2.09560 A31 1.76055 -0.00084 -0.00141 -0.00253 -0.00394 1.75660 A32 1.71259 0.00129 0.00290 0.00163 0.00453 1.71712 A33 2.80999 -0.00045 -0.00150 0.00088 -0.00061 2.80938 A34 2.37328 0.00126 0.00710 0.00325 0.01037 2.38365 D1 -2.08320 0.00017 0.00220 0.00132 0.00354 -2.07967 D2 1.05841 0.00017 0.00220 0.00132 0.00353 1.06194 D3 2.08186 -0.00018 -0.00250 -0.00179 -0.00430 2.07755 D4 -1.05972 -0.00018 -0.00250 -0.00180 -0.00431 -1.06403 D5 -0.00123 -0.00001 -0.00022 -0.00030 -0.00052 -0.00174 D6 3.14039 -0.00001 -0.00022 -0.00030 -0.00053 3.13986 D7 0.00080 0.00001 0.00030 0.00037 0.00068 0.00148 D8 2.14320 -0.00006 -0.00020 -0.00051 -0.00069 2.14252 D9 -2.14233 0.00008 0.00073 0.00120 0.00191 -2.14042 D10 -0.00032 0.00000 -0.00007 -0.00006 -0.00013 -0.00045 D11 -3.14156 0.00000 -0.00003 -0.00002 -0.00005 3.14157 D12 3.14125 0.00000 -0.00007 -0.00006 -0.00012 3.14113 D13 0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00003 D14 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00002 D15 3.14159 0.00000 0.00002 0.00001 0.00003 -3.14157 D16 -3.14158 0.00000 0.00001 0.00001 0.00002 -3.14156 D17 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D18 2.14456 -0.00006 0.00169 -0.00052 0.00116 2.14572 D19 -2.14065 0.00008 -0.00113 0.00116 0.00004 -2.14061 D20 0.00214 0.00001 0.00030 0.00037 0.00067 0.00281 D21 -0.99738 -0.00006 0.00164 -0.00056 0.00108 -0.99630 D22 1.00060 0.00008 -0.00118 0.00112 -0.00005 1.00055 D23 -3.13980 0.00001 0.00025 0.00033 0.00059 -3.13921 D24 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00000 D25 3.14152 0.00000 0.00001 0.00001 0.00002 3.14154 D26 -3.14130 0.00000 0.00006 0.00005 0.00011 -3.14120 D27 0.00025 0.00000 0.00005 0.00004 0.00009 0.00035 D28 -0.00211 -0.00001 -0.00021 -0.00028 -0.00049 -0.00260 D29 -3.13778 0.00004 0.00044 0.00043 0.00087 -3.13691 D30 -2.17924 -0.00007 -0.00017 -0.00108 -0.00125 -2.18049 D31 0.96827 -0.00002 0.00047 -0.00037 0.00011 0.96839 D32 2.17502 0.00004 -0.00027 0.00060 0.00033 2.17535 D33 -0.96065 0.00009 0.00038 0.00131 0.00169 -0.95896 D34 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D35 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D36 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D38 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D40 -3.14152 0.00000 0.00001 0.00000 0.00001 -3.14151 D41 0.00003 0.00000 0.00000 0.00000 0.00001 0.00004 D42 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 D43 3.14157 0.00000 -0.00001 -0.00001 -0.00002 3.14155 D44 -3.14157 0.00000 -0.00001 -0.00001 -0.00001 -3.14158 D45 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 D46 0.00076 0.00000 -0.00009 -0.00009 -0.00018 0.00058 D47 3.12434 -0.00011 -0.00199 -0.00228 -0.00427 3.12008 Item Value Threshold Converged? Maximum Force 0.003882 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.016516 0.001800 NO RMS Displacement 0.002780 0.001200 NO Predicted change in Energy=-4.982271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.401021 -1.233292 0.000017 2 6 0 -2.787267 0.133336 0.000290 3 6 0 -3.528502 1.321992 0.000975 4 6 0 -5.009884 1.391472 0.000967 5 1 0 -0.806180 -0.739125 -0.000764 6 1 0 -3.107064 -1.808762 0.902228 7 6 0 -1.379082 0.187720 -0.000199 8 6 0 -2.837234 2.555076 0.001197 9 1 0 -5.365308 1.975010 0.876036 10 6 0 -1.447148 2.600084 0.000752 11 6 0 -0.710475 1.407718 0.000028 12 1 0 -3.404876 3.484731 0.001677 13 1 0 -0.930123 3.558116 0.000924 14 1 0 0.376945 1.438850 -0.000362 15 1 0 -3.109523 -1.807409 -0.903791 16 1 0 -5.365124 1.971659 -0.876446 17 16 0 -5.992970 -0.193308 0.004561 18 8 0 -4.829985 -1.257443 0.002763 19 8 0 -7.309035 0.376963 -0.003214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498121 0.000000 3 C 2.558463 1.400833 0.000000 4 C 3.078609 2.554003 1.483011 0.000000 5 H 2.641477 2.164693 3.414563 4.712810 0.000000 6 H 1.109757 2.165065 3.285040 3.830730 2.693248 7 C 2.471339 1.409235 2.430346 3.825146 1.089614 8 C 3.830090 2.422256 1.413629 2.464626 3.870005 9 H 3.862517 3.287094 2.136825 1.110220 5.377820 10 C 4.302603 2.807270 2.442448 3.762158 3.400170 11 C 3.770142 2.436620 2.819331 4.299440 2.148975 12 H 4.718025 3.407828 2.166269 2.637761 4.959252 13 H 5.391005 3.895909 3.428093 4.619394 4.299029 14 H 4.627458 3.422953 3.907195 5.387038 2.478580 15 H 1.109707 2.165110 3.284402 3.829203 2.694824 16 H 3.859741 3.285337 2.136613 1.110254 5.375792 17 S 2.792810 3.222304 2.893052 1.864939 5.215432 18 O 1.429171 2.471228 2.889178 2.655018 4.057052 19 O 4.226761 4.528328 3.896862 2.513035 6.597938 6 7 8 9 10 6 H 0.000000 7 C 2.790384 0.000000 8 C 4.464051 2.780392 0.000000 9 H 4.406505 4.455580 2.737330 0.000000 10 C 4.796447 2.413323 1.390814 4.063104 0.000000 11 C 4.111368 1.391197 2.416513 4.770396 1.401579 12 H 5.377801 3.869641 1.089254 2.624320 2.148325 13 H 5.861297 3.400167 2.154800 4.789876 1.088642 14 H 4.847677 2.156143 3.402486 5.833439 2.162355 15 H 1.806021 2.791316 4.463678 4.750057 4.796632 16 H 4.749115 4.454074 2.738770 1.752485 4.063857 17 S 3.426945 4.629597 4.184769 2.419717 5.335499 18 O 2.020259 3.741289 4.301902 3.390860 5.130702 19 O 4.822217 5.932973 4.974053 2.665504 6.269291 11 12 13 14 15 11 C 0.000000 12 H 3.402026 0.000000 13 H 2.161587 2.475840 0.000000 14 H 1.087866 4.299744 2.489924 0.000000 15 H 4.112099 5.377160 5.861498 4.848694 0.000000 16 H 4.769905 2.627368 4.791227 5.832903 4.401117 17 S 5.519788 4.497355 6.301239 6.575696 3.427053 18 O 4.906471 4.951682 6.196656 5.863627 2.020963 19 O 6.678583 4.990061 7.128133 7.758989 4.818550 16 17 18 19 16 H 0.000000 17 S 2.420215 0.000000 18 O 3.389171 1.576363 0.000000 19 O 2.661650 1.434328 2.969345 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137577 1.837923 -0.001333 2 6 0 -0.893338 0.750918 -0.000689 3 6 0 -0.586581 -0.615916 0.000128 4 6 0 0.788604 -1.171062 -0.000086 5 1 0 -2.474779 2.229071 -0.001627 6 1 0 0.050507 2.478336 0.900804 7 6 0 -2.240374 1.164969 -0.000958 8 6 0 -1.646521 -1.551263 0.000704 9 1 0 0.931390 -1.839148 0.875049 10 6 0 -2.973375 -1.134343 0.000476 11 6 0 -3.274600 0.234483 -0.000382 12 1 0 -1.418008 -2.616278 0.001290 13 1 0 -3.777962 -1.867679 0.000920 14 1 0 -4.311209 0.564474 -0.000604 15 1 0 0.052005 2.475987 -0.905214 16 1 0 0.931960 -1.836176 -0.877433 17 16 0 2.240194 -0.000220 0.003038 18 8 0 1.494233 1.388470 0.001197 19 8 0 3.293847 -0.973386 -0.004816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3651858 0.6612219 0.5201508 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7981956564 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 -0.000083 -0.000167 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) = -0.448330680335E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9987 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 -0.000235539 -0.000420316 -0.000104769 2 6 0.000364926 -0.000160140 -0.000004690 3 6 -0.000848365 -0.000510929 -0.000003908 4 6 0.002003222 0.003994819 -0.000026220 5 1 0.000027128 -0.000030465 -0.000000146 6 1 -0.000092834 0.000181337 -0.000109250 7 6 0.000067325 0.000052881 0.000007080 8 6 0.000153672 0.000145711 0.000008365 9 1 0.000007669 -0.000434387 -0.000491113 10 6 -0.000025364 0.000049604 -0.000000444 11 6 0.000079343 0.000001229 0.000000163 12 1 0.000010205 0.000070529 0.000000391 13 1 -0.000021200 0.000097262 0.000000247 14 1 0.000055017 -0.000058295 -0.000000427 15 1 -0.000091904 0.000195586 0.000103559 16 1 -0.000000802 -0.000434193 0.000496642 17 16 -0.000871179 -0.002659359 0.000326634 18 8 0.000112546 -0.000083474 0.000007683 19 8 -0.000693866 0.000002600 -0.000209797 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994819 RMS 0.000736262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003097006 RMS 0.000353398 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 5 6 7 8 9 10 11 12 DE= -6.53D-05 DEPred=-4.98D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 1.8346D+00 7.2028D-02 Trust test= 1.31D+00 RLast= 2.40D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01805 0.01815 0.01826 0.02009 0.02018 Eigenvalues --- 0.02123 0.02154 0.02199 0.02286 0.02368 Eigenvalues --- 0.04218 0.05077 0.05489 0.06488 0.07296 Eigenvalues --- 0.08036 0.08842 0.12258 0.12551 0.12731 Eigenvalues --- 0.13180 0.14080 0.15998 0.16000 0.16041 Eigenvalues --- 0.16133 0.21716 0.22012 0.22674 0.24474 Eigenvalues --- 0.24639 0.25064 0.33646 0.33669 0.33686 Eigenvalues --- 0.33716 0.35180 0.37230 0.37230 0.37344 Eigenvalues --- 0.39674 0.39761 0.40494 0.42393 0.43943 Eigenvalues --- 0.45573 0.46568 0.48480 0.50901 0.58570 Eigenvalues --- 0.74045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.98450241D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.92092 -1.35248 0.43156 Iteration 1 RMS(Cart)= 0.00140241 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83104 0.00024 -0.00119 0.00093 -0.00026 2.83078 R2 2.09714 -0.00021 -0.00139 0.00012 -0.00127 2.09587 R3 2.09704 -0.00021 -0.00140 0.00011 -0.00128 2.09576 R4 2.70074 -0.00019 -0.00089 0.00037 -0.00053 2.70021 R5 2.64719 0.00037 -0.00020 0.00073 0.00053 2.64772 R6 2.66307 0.00016 0.00003 0.00017 0.00020 2.66327 R7 2.80248 -0.00034 -0.00166 0.00004 -0.00161 2.80087 R8 2.67137 0.00032 0.00060 0.00025 0.00085 2.67222 R9 2.09801 -0.00062 -0.00323 -0.00017 -0.00339 2.09462 R10 2.09808 -0.00062 -0.00322 -0.00017 -0.00340 2.09468 R11 3.52422 0.00310 0.00597 0.00358 0.00955 3.53378 R12 2.05907 0.00004 -0.00020 0.00021 0.00001 2.05908 R13 2.62898 0.00007 0.00011 0.00031 0.00042 2.62940 R14 2.62826 0.00003 0.00012 0.00024 0.00036 2.62862 R15 2.05839 0.00005 -0.00016 0.00022 0.00005 2.05845 R16 2.64860 0.00013 -0.00086 0.00089 0.00003 2.64863 R17 2.05724 0.00008 -0.00009 0.00025 0.00016 2.05740 R18 2.05577 0.00005 -0.00018 0.00023 0.00004 2.05581 R19 2.97890 -0.00008 0.00065 -0.00218 -0.00153 2.97736 R20 2.71049 0.00064 -0.00044 0.00037 -0.00008 2.71041 A1 1.94376 -0.00011 0.00073 -0.00046 0.00028 1.94404 A2 1.94387 -0.00011 0.00072 -0.00045 0.00028 1.94415 A3 2.00980 0.00031 -0.00214 0.00076 -0.00139 2.00841 A4 1.90105 0.00011 0.00198 0.00025 0.00224 1.90329 A5 1.82815 -0.00011 -0.00068 -0.00012 -0.00080 1.82734 A6 1.82912 -0.00009 -0.00057 0.00006 -0.00052 1.82861 A7 2.16190 0.00003 -0.00007 -0.00037 -0.00044 2.16146 A8 2.03150 0.00001 -0.00026 0.00026 0.00000 2.03150 A9 2.08978 -0.00004 0.00033 0.00011 0.00044 2.09022 A10 2.17525 0.00026 0.00271 0.00015 0.00287 2.17812 A11 2.07306 -0.00014 -0.00101 -0.00011 -0.00112 2.07194 A12 2.03487 -0.00012 -0.00170 -0.00004 -0.00175 2.03313 A13 1.92240 0.00033 0.00201 0.00118 0.00318 1.92559 A14 1.92207 0.00032 0.00203 0.00116 0.00318 1.92526 A15 2.07916 -0.00055 -0.00204 -0.00082 -0.00284 2.07632 A16 1.81914 -0.00007 -0.00097 0.00100 0.00003 1.81917 A17 1.85081 -0.00001 -0.00058 -0.00125 -0.00183 1.84898 A18 1.85139 0.00000 -0.00052 -0.00116 -0.00167 1.84972 A19 2.08583 -0.00004 0.00062 -0.00030 0.00031 2.08614 A20 2.11073 0.00009 0.00034 0.00001 0.00034 2.11108 A21 2.08662 -0.00005 -0.00095 0.00030 -0.00066 2.08596 A22 2.11411 0.00009 0.00066 0.00010 0.00076 2.11486 A23 2.08247 0.00000 0.00098 -0.00044 0.00054 2.08302 A24 2.08660 -0.00009 -0.00164 0.00034 -0.00130 2.08530 A25 2.09185 0.00001 0.00001 -0.00004 -0.00003 2.09182 A26 2.09804 -0.00007 -0.00102 0.00000 -0.00102 2.09703 A27 2.09329 0.00006 0.00101 0.00004 0.00105 2.09434 A28 2.08683 0.00000 -0.00033 -0.00006 -0.00039 2.08644 A29 2.10075 -0.00006 -0.00077 0.00000 -0.00077 2.09998 A30 2.09560 0.00006 0.00109 0.00007 0.00116 2.09676 A31 1.75660 -0.00013 -0.00255 0.00055 -0.00200 1.75461 A32 1.71712 0.00044 0.00194 -0.00137 0.00057 1.71769 A33 2.80938 -0.00031 0.00059 0.00080 0.00138 2.81076 A34 2.38365 0.00008 0.00408 -0.00028 0.00380 2.38745 D1 -2.07967 -0.00001 0.00156 -0.00053 0.00103 -2.07864 D2 1.06194 -0.00001 0.00156 -0.00052 0.00103 1.06297 D3 2.07755 0.00000 -0.00204 -0.00021 -0.00225 2.07530 D4 -1.06403 0.00000 -0.00205 -0.00020 -0.00224 -1.06627 D5 -0.00174 -0.00001 -0.00031 -0.00049 -0.00080 -0.00254 D6 3.13986 -0.00001 -0.00031 -0.00048 -0.00079 3.13907 D7 0.00148 0.00001 0.00039 0.00059 0.00098 0.00246 D8 2.14252 -0.00001 -0.00048 0.00039 -0.00009 2.14242 D9 -2.14042 0.00003 0.00120 0.00065 0.00186 -2.13857 D10 -0.00045 0.00000 -0.00007 -0.00007 -0.00014 -0.00059 D11 3.14157 0.00000 -0.00003 0.00000 -0.00002 3.14155 D12 3.14113 0.00000 -0.00006 -0.00008 -0.00014 3.14098 D13 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00006 D14 0.00002 0.00000 0.00002 0.00000 0.00002 0.00004 D15 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14156 D16 -3.14156 0.00000 0.00001 0.00001 0.00002 -3.14154 D17 0.00003 0.00000 0.00001 0.00001 0.00002 0.00005 D18 2.14572 -0.00014 -0.00023 -0.00077 -0.00100 2.14471 D19 -2.14061 0.00016 0.00090 0.00178 0.00268 -2.13793 D20 0.00281 0.00001 0.00039 0.00056 0.00095 0.00376 D21 -0.99630 -0.00014 -0.00027 -0.00084 -0.00111 -0.99741 D22 1.00055 0.00015 0.00086 0.00171 0.00257 1.00313 D23 -3.13921 0.00001 0.00035 0.00050 0.00084 -3.13837 D24 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 D25 3.14154 0.00000 0.00001 0.00000 0.00001 3.14155 D26 -3.14120 0.00000 0.00006 0.00007 0.00012 -3.14107 D27 0.00035 0.00000 0.00005 0.00006 0.00011 0.00045 D28 -0.00260 -0.00001 -0.00029 -0.00045 -0.00073 -0.00334 D29 -3.13691 0.00004 0.00047 0.00069 0.00114 -3.13577 D30 -2.18049 -0.00005 -0.00102 -0.00036 -0.00137 -2.18186 D31 0.96839 0.00000 -0.00026 0.00078 0.00050 0.96889 D32 2.17535 0.00002 0.00051 -0.00048 0.00004 2.17539 D33 -0.95896 0.00008 0.00126 0.00065 0.00191 -0.95705 D34 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D35 -3.14158 0.00000 0.00001 0.00001 0.00001 -3.14157 D36 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D37 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 D38 0.00004 0.00000 0.00000 0.00001 0.00000 0.00004 D39 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D40 -3.14151 0.00000 0.00000 0.00001 0.00002 -3.14149 D41 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D42 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 D43 3.14155 0.00000 -0.00001 -0.00001 -0.00002 3.14152 D44 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D45 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 D46 0.00058 0.00000 -0.00009 -0.00013 -0.00022 0.00036 D47 3.12008 -0.00014 -0.00240 -0.00362 -0.00602 3.11405 Item Value Threshold Converged? Maximum Force 0.003097 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.006425 0.001800 NO RMS Displacement 0.001402 0.001200 NO Predicted change in Energy=-1.704090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.400419 -1.233501 -0.000069 2 6 0 -2.786897 0.133081 0.000276 3 6 0 -3.528957 1.321554 0.001054 4 6 0 -5.009324 1.394396 0.000924 5 1 0 -0.805302 -0.738947 -0.000914 6 1 0 -3.107560 -1.808507 0.901968 7 6 0 -1.378615 0.187650 -0.000255 8 6 0 -2.836791 2.554650 0.001367 9 1 0 -5.366293 1.976311 0.874165 10 6 0 -1.446524 2.599949 0.000894 11 6 0 -0.709637 1.407699 0.000044 12 1 0 -3.403430 3.484948 0.001927 13 1 0 -0.930629 3.558687 0.001133 14 1 0 0.377836 1.437760 -0.000393 15 1 0 -3.111072 -1.806580 -0.904392 16 1 0 -5.366034 1.971734 -0.875499 17 16 0 -5.994212 -0.195211 0.005782 18 8 0 -4.829131 -1.255848 0.003745 19 8 0 -7.310865 0.373563 -0.004119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497983 0.000000 3 C 2.558286 1.401115 0.000000 4 C 3.081301 2.555405 1.482158 0.000000 5 H 2.641820 2.164983 3.415255 4.714335 0.000000 6 H 1.109085 2.164634 3.284282 3.832385 2.694354 7 C 2.471308 1.409339 2.430990 3.826001 1.089620 8 C 3.829851 2.422083 1.414079 2.462943 3.869720 9 H 3.864173 3.288535 2.137015 1.108423 5.379687 10 C 4.302679 2.807497 2.443526 3.761237 3.399912 11 C 3.770444 2.437142 2.820636 4.299708 2.148777 12 H 4.718450 3.408098 2.167033 2.636153 4.958989 13 H 5.391190 3.896218 3.428713 4.617349 4.299462 14 H 4.627185 3.423116 3.908521 5.387334 2.477472 15 H 1.109027 2.164670 3.283242 3.830039 2.696792 16 H 3.860511 3.286270 2.136803 1.108457 5.377077 17 S 2.793894 3.224078 2.894492 1.869994 5.217325 18 O 1.428892 2.469788 2.886773 2.656363 4.056896 19 O 4.227796 4.530357 3.898916 2.517780 6.600003 6 7 8 9 10 6 H 0.000000 7 C 2.790682 0.000000 8 C 4.463355 2.780102 0.000000 9 H 4.407664 4.457073 2.737633 0.000000 10 C 4.796401 2.413255 1.391005 4.064003 0.000000 11 C 4.111871 1.391421 2.416668 4.771987 1.401593 12 H 5.377573 3.869375 1.089282 2.624808 2.147721 13 H 5.861511 3.400674 2.154425 4.789699 1.088727 14 H 4.847730 2.155897 3.403127 5.835230 2.163094 15 H 1.806364 2.792101 4.462729 4.749689 4.796640 16 H 4.748717 4.455167 2.739663 1.749670 4.065129 17 S 3.426169 4.631454 4.187011 2.421545 5.338016 18 O 2.018922 3.740290 4.299920 3.390136 5.129250 19 O 4.821846 5.935164 4.977400 2.668622 6.272744 11 12 13 14 15 11 C 0.000000 12 H 3.401690 0.000000 13 H 2.162311 2.473901 0.000000 14 H 1.087888 4.299879 2.492071 0.000000 15 H 4.112966 5.376537 5.861774 4.849271 0.000000 16 H 4.771451 2.628974 4.791630 5.834636 4.400152 17 S 5.522327 4.500638 6.303305 6.577965 3.425992 18 O 4.905582 4.950533 6.195004 5.862426 2.019838 19 O 6.681742 4.994877 7.131091 7.762000 4.816822 16 17 18 19 16 H 0.000000 17 S 2.422171 0.000000 18 O 3.388010 1.575553 0.000000 19 O 2.663798 1.434286 2.968846 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137075 1.837965 -0.001837 2 6 0 -0.893732 0.751048 -0.000949 3 6 0 -0.586296 -0.615921 0.000079 4 6 0 0.786754 -1.174065 -0.000286 5 1 0 -2.475623 2.229145 -0.002072 6 1 0 0.051019 2.477678 0.900068 7 6 0 -2.240872 1.165114 -0.001217 8 6 0 -1.647196 -1.550859 0.000906 9 1 0 0.931512 -1.841060 0.873078 10 6 0 -2.974269 -1.134000 0.000690 11 6 0 -3.275575 0.234823 -0.000412 12 1 0 -1.419966 -2.616177 0.001664 13 1 0 -3.778108 -1.868281 0.001324 14 1 0 -4.311841 0.565963 -0.000650 15 1 0 0.053209 2.474258 -0.906292 16 1 0 0.932308 -1.837081 -0.876586 17 16 0 2.241779 0.000568 0.003894 18 8 0 1.492844 1.386735 0.001721 19 8 0 3.296366 -0.971504 -0.006055 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3659247 0.6607018 0.5198605 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7687779004 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000031 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) = -0.448622524879E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9987 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 -0.000410964 0.000084390 -0.000133676 2 6 0.000381268 0.000150494 -0.000004671 3 6 0.000010882 -0.000014119 -0.000007276 4 6 0.000914587 0.001802192 -0.000025179 5 1 -0.000030624 -0.000049668 0.000000109 6 1 0.000092636 -0.000048562 0.000095706 7 6 0.000025399 0.000242199 0.000008953 8 6 0.000312722 -0.000022869 0.000010428 9 1 -0.000072989 -0.000083305 0.000138116 10 6 -0.000177090 -0.000031853 -0.000000249 11 6 -0.000110223 -0.000127588 -0.000000153 12 1 -0.000073691 -0.000000127 0.000000168 13 1 0.000045524 -0.000004029 0.000000071 14 1 0.000011018 0.000037846 -0.000000216 15 1 0.000092055 -0.000030467 -0.000102268 16 1 -0.000077998 -0.000085628 -0.000135536 17 16 -0.000119791 -0.001362120 0.000413187 18 8 -0.000460727 -0.000435429 0.000006084 19 8 -0.000351995 -0.000021356 -0.000263595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802192 RMS 0.000360741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001699152 RMS 0.000202041 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 5 6 7 8 9 10 11 12 13 DE= -2.92D-05 DEPred=-1.70D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 1.8346D+00 5.0853D-02 Trust test= 1.71D+00 RLast= 1.70D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01802 0.01815 0.01825 0.02008 0.02018 Eigenvalues --- 0.02122 0.02153 0.02199 0.02282 0.02340 Eigenvalues --- 0.04012 0.04601 0.05490 0.06498 0.07330 Eigenvalues --- 0.07675 0.09028 0.11787 0.12406 0.12545 Eigenvalues --- 0.13172 0.14971 0.15998 0.16001 0.16013 Eigenvalues --- 0.16196 0.20632 0.22001 0.22706 0.24578 Eigenvalues --- 0.24736 0.25606 0.31667 0.33647 0.33690 Eigenvalues --- 0.33691 0.33769 0.37230 0.37230 0.37373 Eigenvalues --- 0.39686 0.39764 0.40444 0.42260 0.43072 Eigenvalues --- 0.46066 0.47223 0.48476 0.48840 0.59427 Eigenvalues --- 0.66327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-7.21080900D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03259 -1.57183 0.74064 -0.20141 Iteration 1 RMS(Cart)= 0.00134574 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83078 0.00043 0.00058 0.00006 0.00065 2.83143 R2 2.09587 0.00013 -0.00039 0.00023 -0.00016 2.09571 R3 2.09576 0.00012 -0.00040 0.00021 -0.00019 2.09557 R4 2.70021 0.00012 -0.00021 0.00021 0.00000 2.70022 R5 2.64772 0.00007 0.00064 -0.00056 0.00008 2.64780 R6 2.66327 -0.00006 0.00018 -0.00036 -0.00017 2.66309 R7 2.80087 0.00006 -0.00067 -0.00006 -0.00072 2.80015 R8 2.67222 0.00001 0.00055 -0.00017 0.00038 2.67260 R9 2.09462 0.00009 -0.00155 0.00020 -0.00134 2.09327 R10 2.09468 0.00009 -0.00155 0.00021 -0.00135 2.09333 R11 3.53378 0.00170 0.00643 0.00168 0.00811 3.54189 R12 2.05908 0.00003 0.00014 -0.00006 0.00009 2.05917 R13 2.62940 -0.00014 0.00030 -0.00046 -0.00016 2.62924 R14 2.62862 -0.00017 0.00022 -0.00045 -0.00023 2.62839 R15 2.05845 0.00004 0.00017 -0.00003 0.00014 2.05859 R16 2.64863 -0.00005 0.00056 -0.00093 -0.00037 2.64826 R17 2.05740 0.00002 0.00024 -0.00019 0.00005 2.05745 R18 2.05581 0.00001 0.00017 -0.00019 -0.00002 2.05579 R19 2.97736 -0.00018 -0.00081 -0.00073 -0.00154 2.97582 R20 2.71041 0.00032 0.00037 -0.00033 0.00005 2.71045 A1 1.94404 -0.00014 -0.00035 -0.00034 -0.00069 1.94335 A2 1.94415 -0.00014 -0.00035 -0.00033 -0.00068 1.94347 A3 2.00841 0.00039 0.00027 0.00051 0.00078 2.00920 A4 1.90329 0.00003 0.00105 -0.00016 0.00088 1.90417 A5 1.82734 -0.00008 -0.00038 0.00006 -0.00032 1.82702 A6 1.82861 -0.00006 -0.00016 0.00029 0.00013 1.82874 A7 2.16146 0.00009 -0.00043 0.00045 0.00002 2.16148 A8 2.03150 -0.00002 0.00020 -0.00031 -0.00012 2.03138 A9 2.09022 -0.00007 0.00024 -0.00014 0.00010 2.09032 A10 2.17812 -0.00006 0.00133 -0.00016 0.00117 2.17928 A11 2.07194 -0.00002 -0.00056 -0.00006 -0.00062 2.07132 A12 2.03313 0.00008 -0.00077 0.00022 -0.00055 2.03258 A13 1.92559 0.00014 0.00218 0.00013 0.00230 1.92789 A14 1.92526 0.00012 0.00217 0.00008 0.00225 1.92751 A15 2.07632 -0.00024 -0.00161 -0.00054 -0.00215 2.07417 A16 1.81917 0.00005 0.00075 0.00096 0.00169 1.82086 A17 1.84898 -0.00003 -0.00176 -0.00030 -0.00206 1.84692 A18 1.84972 -0.00001 -0.00164 -0.00014 -0.00178 1.84793 A19 2.08614 -0.00008 -0.00013 -0.00011 -0.00024 2.08590 A20 2.11108 0.00005 0.00017 0.00011 0.00028 2.11136 A21 2.08596 0.00003 -0.00005 0.00000 -0.00004 2.08592 A22 2.11486 0.00002 0.00040 0.00005 0.00045 2.11532 A23 2.08302 -0.00008 -0.00011 -0.00019 -0.00029 2.08272 A24 2.08530 0.00005 -0.00029 0.00014 -0.00016 2.08515 A25 2.09182 0.00000 -0.00005 -0.00003 -0.00007 2.09175 A26 2.09703 0.00005 -0.00039 0.00035 -0.00004 2.09699 A27 2.09434 -0.00004 0.00044 -0.00032 0.00011 2.09445 A28 2.08644 0.00002 -0.00020 0.00006 -0.00014 2.08630 A29 2.09998 0.00003 -0.00029 0.00027 -0.00003 2.09996 A30 2.09676 -0.00005 0.00050 -0.00033 0.00017 2.09693 A31 1.75461 0.00022 -0.00044 0.00071 0.00026 1.75487 A32 1.71769 0.00011 -0.00081 0.00110 0.00028 1.71798 A33 2.81076 -0.00033 0.00122 -0.00185 -0.00064 2.81012 A34 2.38745 -0.00040 0.00088 -0.00097 -0.00009 2.38736 D1 -2.07864 -0.00008 -0.00006 -0.00087 -0.00092 -2.07956 D2 1.06297 -0.00008 -0.00004 -0.00084 -0.00088 1.06209 D3 2.07530 0.00007 -0.00090 -0.00019 -0.00110 2.07421 D4 -1.06627 0.00007 -0.00089 -0.00016 -0.00106 -1.06733 D5 -0.00254 -0.00002 -0.00062 -0.00068 -0.00131 -0.00385 D6 3.13907 -0.00001 -0.00061 -0.00065 -0.00127 3.13780 D7 0.00246 0.00001 0.00076 0.00076 0.00152 0.00397 D8 2.14242 0.00002 0.00020 0.00069 0.00090 2.14332 D9 -2.13857 0.00000 0.00115 0.00066 0.00180 -2.13677 D10 -0.00059 0.00000 -0.00009 -0.00007 -0.00016 -0.00075 D11 3.14155 0.00000 -0.00001 0.00002 0.00002 3.14157 D12 3.14098 0.00000 -0.00011 -0.00010 -0.00020 3.14078 D13 -0.00006 0.00000 -0.00002 -0.00001 -0.00003 -0.00009 D14 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D15 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D16 -3.14154 0.00000 0.00002 0.00001 0.00002 -3.14151 D17 0.00005 0.00000 0.00001 0.00000 0.00002 0.00007 D18 2.14471 -0.00009 -0.00106 0.00005 -0.00101 2.14370 D19 -2.13793 0.00012 0.00235 0.00133 0.00368 -2.13425 D20 0.00376 0.00002 0.00073 0.00078 0.00150 0.00526 D21 -0.99741 -0.00010 -0.00114 -0.00004 -0.00119 -0.99860 D22 1.00313 0.00011 0.00226 0.00124 0.00351 1.00663 D23 -3.13837 0.00002 0.00064 0.00069 0.00133 -3.13704 D24 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D25 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14153 D26 -3.14107 0.00000 0.00009 0.00009 0.00018 -3.14090 D27 0.00045 0.00000 0.00008 0.00007 0.00015 0.00060 D28 -0.00334 -0.00002 -0.00057 -0.00065 -0.00122 -0.00456 D29 -3.13577 0.00005 0.00087 0.00094 0.00181 -3.13396 D30 -2.18186 0.00000 -0.00081 -0.00017 -0.00098 -2.18284 D31 0.96889 0.00007 0.00063 0.00142 0.00205 0.97094 D32 2.17539 -0.00004 -0.00023 -0.00106 -0.00129 2.17409 D33 -0.95705 0.00003 0.00120 0.00053 0.00173 -0.95531 D34 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 D35 -3.14157 0.00000 0.00001 0.00001 0.00001 -3.14156 D36 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D37 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D38 0.00004 0.00000 0.00001 0.00000 0.00001 0.00005 D39 3.14158 0.00000 0.00000 0.00000 -0.00001 3.14157 D40 -3.14149 0.00000 0.00002 0.00002 0.00004 -3.14145 D41 0.00005 0.00000 0.00001 0.00001 0.00002 0.00007 D42 -0.00005 0.00000 -0.00001 0.00000 -0.00002 -0.00007 D43 3.14152 0.00000 -0.00002 -0.00001 -0.00003 3.14150 D44 -3.14159 0.00000 -0.00001 0.00000 0.00000 3.14159 D45 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D46 0.00036 0.00000 -0.00017 -0.00011 -0.00028 0.00008 D47 3.11405 -0.00018 -0.00463 -0.00480 -0.00943 3.10462 Item Value Threshold Converged? Maximum Force 0.001699 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.006653 0.001800 NO RMS Displacement 0.001345 0.001200 NO Predicted change in Energy=-7.227235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.400807 -1.233222 -0.000234 2 6 0 -2.787021 0.133615 0.000265 3 6 0 -3.528972 1.322206 0.001183 4 6 0 -5.008861 1.396922 0.000872 5 1 0 -0.805898 -0.739007 -0.001103 6 1 0 -3.106845 -1.808064 0.901445 7 6 0 -1.378818 0.187886 -0.000315 8 6 0 -2.835803 2.554968 0.001614 9 1 0 -5.367429 1.977500 0.873444 10 6 0 -1.445643 2.599874 0.001107 11 6 0 -0.709280 1.407529 0.000090 12 1 0 -3.402074 3.485581 0.002272 13 1 0 -0.929503 3.558511 0.001433 14 1 0 0.378197 1.437022 -0.000401 15 1 0 -3.112039 -1.805180 -0.905327 16 1 0 -5.367006 1.970952 -0.876237 17 16 0 -5.994620 -0.197185 0.007762 18 8 0 -4.829499 -1.256564 0.005276 19 8 0 -7.311937 0.370043 -0.005506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498326 0.000000 3 C 2.558641 1.401156 0.000000 4 C 3.082774 2.555879 1.481774 0.000000 5 H 2.641553 2.164791 3.415221 4.714562 0.000000 6 H 1.109000 2.164377 3.284395 3.834140 2.692922 7 C 2.471435 1.409248 2.431017 3.826092 1.089665 8 C 3.830094 2.421845 1.414279 2.462367 3.869212 9 H 3.865185 3.289507 2.137797 1.107712 5.380688 10 C 4.302941 2.807442 2.443910 3.760800 3.399619 11 C 3.770661 2.437183 2.820982 4.299594 2.148710 12 H 4.718804 3.407927 2.167094 2.635197 4.958556 13 H 5.391480 3.896189 3.429038 4.616669 4.299296 14 H 4.627210 3.423079 3.908855 5.387207 2.477334 15 H 1.108926 2.164408 3.282702 3.830481 2.696782 16 H 3.860059 3.286394 2.137547 1.107745 5.377122 17 S 2.793081 3.224620 2.896207 1.874285 5.216942 18 O 1.428892 2.470696 2.888155 2.659545 4.056756 19 O 4.226987 4.531092 3.900960 2.521642 6.599890 6 7 8 9 10 6 H 0.000000 7 C 2.789814 0.000000 8 C 4.463094 2.779548 0.000000 9 H 4.409254 4.458160 2.739103 0.000000 10 C 4.795844 2.412914 1.390886 4.065554 0.000000 11 C 4.111058 1.391334 2.416344 4.773464 1.401398 12 H 5.377578 3.868896 1.089358 2.625999 2.147580 13 H 5.860970 3.400441 2.154317 4.791157 1.088754 14 H 4.846588 2.155792 3.402882 5.836774 2.163012 15 H 1.806782 2.792027 4.462033 4.749682 4.796144 16 H 4.748625 4.455582 2.742022 1.749694 4.067231 17 S 3.425324 4.631843 4.189571 2.423227 5.340110 18 O 2.018615 3.740811 4.301467 3.391498 5.130557 19 O 4.821774 5.935917 4.980936 2.671626 6.275795 11 12 13 14 15 11 C 0.000000 12 H 3.401388 0.000000 13 H 2.162226 2.473647 0.000000 14 H 1.087877 4.299656 2.492147 0.000000 15 H 4.112727 5.375872 5.861302 4.848969 0.000000 16 H 4.772819 2.631889 4.793964 5.836054 4.398283 17 S 5.523584 4.503786 6.305609 6.579019 3.424712 18 O 4.906487 4.952321 6.196364 5.863065 2.019863 19 O 6.683673 4.999367 7.134553 7.763802 4.814604 16 17 18 19 16 H 0.000000 17 S 2.424082 0.000000 18 O 3.388634 1.574737 0.000000 19 O 2.665303 1.434311 2.967906 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138103 1.837121 -0.002670 2 6 0 -0.893609 0.750590 -0.001352 3 6 0 -0.587032 -0.616614 -0.000004 4 6 0 0.784654 -1.177090 -0.000604 5 1 0 -2.474082 2.229922 -0.002719 6 1 0 0.051380 2.477228 0.898786 7 6 0 -2.240358 1.165619 -0.001595 8 6 0 -1.649258 -1.550349 0.001197 9 1 0 0.931102 -1.843293 0.872179 10 6 0 -2.975881 -1.132457 0.001018 11 6 0 -3.275942 0.236439 -0.000433 12 1 0 -1.423039 -2.615960 0.002194 13 1 0 -3.780304 -1.866139 0.001937 14 1 0 -4.311850 0.568661 -0.000669 15 1 0 0.054651 2.472066 -0.907985 16 1 0 0.932218 -1.837672 -0.877505 17 16 0 2.242608 0.000739 0.005272 18 8 0 1.493946 1.386126 0.002513 19 8 0 3.297821 -0.970650 -0.008003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3664200 0.6602592 0.5196122 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7343702668 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000003 0.000161 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) = -0.448753700200E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9987 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 -0.000225427 0.000293689 -0.000178651 2 6 0.000042238 0.000047664 -0.000006372 3 6 0.000213668 0.000235671 -0.000010556 4 6 0.000127347 0.000291490 -0.000027545 5 1 -0.000023469 -0.000038506 0.000000254 6 1 0.000098170 -0.000120244 0.000104713 7 6 0.000066154 0.000082945 0.000012056 8 6 0.000118921 -0.000023832 0.000014389 9 1 -0.000031729 0.000049170 0.000262251 10 6 -0.000188927 0.000129029 -0.000000045 11 6 0.000016615 -0.000225237 -0.000000497 12 1 -0.000071303 -0.000025453 0.000000165 13 1 0.000047616 -0.000006920 -0.000000046 14 1 0.000023931 0.000041622 -0.000000154 15 1 0.000097445 -0.000095874 -0.000112639 16 1 -0.000035638 0.000045488 -0.000263246 17 16 0.000057509 -0.000260997 0.000556599 18 8 -0.000312221 -0.000398077 0.000000928 19 8 -0.000020901 -0.000021626 -0.000351605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556599 RMS 0.000161754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457294 RMS 0.000097968 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 5 6 7 8 9 10 11 12 13 14 DE= -1.31D-05 DEPred=-7.23D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 1.8346D+00 4.7781D-02 Trust test= 1.82D+00 RLast= 1.59D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01757 0.01815 0.01823 0.01991 0.02018 Eigenvalues --- 0.02106 0.02122 0.02153 0.02205 0.02293 Eigenvalues --- 0.03044 0.04410 0.05490 0.06502 0.07299 Eigenvalues --- 0.07748 0.09014 0.11814 0.12478 0.12661 Eigenvalues --- 0.13172 0.15534 0.16000 0.16012 0.16043 Eigenvalues --- 0.16306 0.22000 0.22614 0.22969 0.24580 Eigenvalues --- 0.25204 0.26315 0.29521 0.33647 0.33688 Eigenvalues --- 0.33691 0.33743 0.37230 0.37231 0.37448 Eigenvalues --- 0.39640 0.39755 0.40398 0.41229 0.42671 Eigenvalues --- 0.46085 0.46719 0.48479 0.49811 0.54464 Eigenvalues --- 0.60112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.30870528D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75363 -0.71642 -0.34731 0.43113 -0.12103 Iteration 1 RMS(Cart)= 0.00138269 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83143 0.00021 0.00095 -0.00034 0.00061 2.83204 R2 2.09571 0.00017 0.00035 0.00012 0.00047 2.09618 R3 2.09557 0.00017 0.00033 0.00010 0.00043 2.09599 R4 2.70022 0.00012 0.00019 -0.00008 0.00012 2.70033 R5 2.64780 0.00004 0.00013 -0.00003 0.00010 2.64790 R6 2.66309 0.00001 -0.00013 0.00018 0.00005 2.66314 R7 2.80015 0.00009 -0.00003 -0.00027 -0.00031 2.79984 R8 2.67260 -0.00007 0.00013 -0.00011 0.00001 2.67261 R9 2.09327 0.00024 -0.00002 0.00000 -0.00002 2.09325 R10 2.09333 0.00024 -0.00002 0.00001 -0.00002 2.09332 R11 3.54189 0.00046 0.00448 0.00065 0.00514 3.54702 R12 2.05917 0.00002 0.00014 -0.00001 0.00013 2.05930 R13 2.62924 -0.00005 -0.00018 0.00001 -0.00017 2.62907 R14 2.62839 -0.00007 -0.00023 -0.00001 -0.00024 2.62815 R15 2.05859 0.00002 0.00017 -0.00005 0.00013 2.05872 R16 2.64826 0.00016 0.00003 0.00041 0.00044 2.64869 R17 2.05745 0.00002 0.00008 0.00001 0.00009 2.05754 R18 2.05579 0.00003 0.00006 0.00004 0.00009 2.05588 R19 2.97582 -0.00004 -0.00089 0.00016 -0.00073 2.97509 R20 2.71045 0.00001 0.00027 -0.00036 -0.00008 2.71037 A1 1.94335 -0.00006 -0.00086 0.00011 -0.00075 1.94260 A2 1.94347 -0.00007 -0.00085 0.00010 -0.00075 1.94273 A3 2.00920 0.00022 0.00148 0.00012 0.00159 2.01079 A4 1.90417 -0.00002 0.00003 -0.00031 -0.00028 1.90389 A5 1.82702 -0.00005 -0.00002 -0.00018 -0.00020 1.82682 A6 1.82874 -0.00002 0.00029 0.00013 0.00043 1.82916 A7 2.16148 0.00010 0.00001 0.00048 0.00049 2.16197 A8 2.03138 -0.00006 0.00002 -0.00043 -0.00041 2.03097 A9 2.09032 -0.00004 -0.00003 -0.00005 -0.00008 2.09024 A10 2.17928 -0.00016 0.00005 -0.00023 -0.00018 2.17911 A11 2.07132 0.00008 -0.00017 0.00023 0.00006 2.07138 A12 2.03258 0.00008 0.00012 0.00000 0.00012 2.03270 A13 1.92789 0.00000 0.00121 -0.00022 0.00099 1.92888 A14 1.92751 -0.00002 0.00117 -0.00027 0.00089 1.92840 A15 2.07417 -0.00003 -0.00098 -0.00018 -0.00116 2.07301 A16 1.82086 0.00008 0.00167 0.00061 0.00228 1.82313 A17 1.84692 -0.00002 -0.00152 -0.00001 -0.00154 1.84539 A18 1.84793 0.00001 -0.00133 0.00021 -0.00113 1.84681 A19 2.08590 -0.00004 -0.00042 0.00009 -0.00033 2.08557 A20 2.11136 -0.00001 0.00012 -0.00008 0.00004 2.11140 A21 2.08592 0.00005 0.00030 0.00000 0.00029 2.08621 A22 2.11532 -0.00002 0.00015 -0.00010 0.00005 2.11536 A23 2.08272 -0.00006 -0.00058 -0.00008 -0.00065 2.08207 A24 2.08515 0.00009 0.00043 0.00018 0.00061 2.08575 A25 2.09175 -0.00001 -0.00006 -0.00001 -0.00008 2.09167 A26 2.09699 0.00005 0.00031 0.00005 0.00036 2.09735 A27 2.09445 -0.00004 -0.00024 -0.00004 -0.00028 2.09417 A28 2.08630 0.00001 -0.00001 0.00002 0.00001 2.08632 A29 2.09996 0.00004 0.00023 0.00003 0.00026 2.10022 A30 2.09693 -0.00005 -0.00023 -0.00005 -0.00028 2.09665 A31 1.75487 0.00023 0.00104 0.00030 0.00133 1.75620 A32 1.71798 -0.00007 -0.00054 0.00035 -0.00021 1.71777 A33 2.81012 -0.00016 -0.00056 -0.00073 -0.00130 2.80882 A34 2.38736 -0.00037 -0.00161 -0.00049 -0.00210 2.38526 D1 -2.07956 -0.00007 -0.00128 -0.00085 -0.00213 -2.08169 D2 1.06209 -0.00007 -0.00125 -0.00081 -0.00205 1.06003 D3 2.07421 0.00005 -0.00011 -0.00060 -0.00072 2.07349 D4 -1.06733 0.00005 -0.00008 -0.00056 -0.00064 -1.06797 D5 -0.00385 -0.00002 -0.00090 -0.00093 -0.00184 -0.00569 D6 3.13780 -0.00002 -0.00087 -0.00089 -0.00176 3.13604 D7 0.00397 0.00001 0.00104 0.00095 0.00199 0.00596 D8 2.14332 0.00004 0.00084 0.00102 0.00186 2.14518 D9 -2.13677 -0.00002 0.00099 0.00066 0.00164 -2.13512 D10 -0.00075 0.00000 -0.00010 -0.00006 -0.00016 -0.00091 D11 3.14157 0.00000 0.00002 0.00004 0.00006 -3.14156 D12 3.14078 0.00000 -0.00013 -0.00010 -0.00024 3.14054 D13 -0.00009 0.00000 -0.00001 0.00000 -0.00002 -0.00011 D14 0.00002 0.00000 -0.00002 -0.00003 -0.00005 -0.00003 D15 -3.14158 0.00000 -0.00002 -0.00004 -0.00006 3.14154 D16 -3.14151 0.00000 0.00001 0.00001 0.00002 -3.14150 D17 0.00007 0.00000 0.00001 0.00000 0.00001 0.00008 D18 2.14370 -0.00002 -0.00080 0.00070 -0.00010 2.14360 D19 -2.13425 0.00006 0.00262 0.00115 0.00378 -2.13047 D20 0.00526 0.00003 0.00102 0.00106 0.00208 0.00734 D21 -0.99860 -0.00003 -0.00092 0.00060 -0.00032 -0.99892 D22 1.00663 0.00005 0.00250 0.00106 0.00356 1.01019 D23 -3.13704 0.00002 0.00090 0.00096 0.00186 -3.13518 D24 0.00003 0.00000 0.00000 0.00000 0.00001 0.00004 D25 3.14153 0.00000 -0.00001 -0.00001 -0.00003 3.14151 D26 -3.14090 0.00000 0.00012 0.00009 0.00021 -3.14069 D27 0.00060 0.00000 0.00010 0.00008 0.00018 0.00078 D28 -0.00456 -0.00003 -0.00084 -0.00094 -0.00178 -0.00633 D29 -3.13396 0.00006 0.00123 0.00125 0.00249 -3.13147 D30 -2.18284 0.00001 -0.00044 -0.00049 -0.00094 -2.18378 D31 0.97094 0.00010 0.00163 0.00169 0.00333 0.97427 D32 2.17409 -0.00007 -0.00113 -0.00125 -0.00239 2.17170 D33 -0.95531 0.00002 0.00094 0.00093 0.00187 -0.95344 D34 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 D35 -3.14156 0.00000 0.00001 0.00001 0.00002 -3.14154 D36 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D37 0.00003 0.00000 0.00001 0.00000 0.00001 0.00003 D38 0.00005 0.00000 0.00001 0.00000 0.00001 0.00006 D39 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D40 -3.14145 0.00000 0.00003 0.00002 0.00004 -3.14141 D41 0.00007 0.00000 0.00001 0.00001 0.00002 0.00009 D42 -0.00007 0.00000 -0.00001 -0.00001 -0.00002 -0.00009 D43 3.14150 0.00000 -0.00002 -0.00001 -0.00003 3.14147 D44 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D45 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 D46 0.00008 0.00001 -0.00018 -0.00005 -0.00023 -0.00015 D47 3.10462 -0.00025 -0.00644 -0.00660 -0.01303 3.09160 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.005297 0.001800 NO RMS Displacement 0.001383 0.001200 NO Predicted change in Energy=-3.617612D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.401501 -1.232791 -0.000494 2 6 0 -2.787522 0.134316 0.000253 3 6 0 -3.528864 1.323350 0.001347 4 6 0 -5.008563 1.398586 0.000805 5 1 0 -0.807044 -0.739460 -0.001313 6 1 0 -3.105319 -1.808063 0.900492 7 6 0 -1.379270 0.187944 -0.000371 8 6 0 -2.835104 2.555788 0.001931 9 1 0 -5.368106 1.978826 0.873187 10 6 0 -1.445052 2.600091 0.001393 11 6 0 -0.709174 1.407176 0.000177 12 1 0 -3.401576 3.486358 0.002701 13 1 0 -0.928133 3.558362 0.001828 14 1 0 0.378360 1.436418 -0.000364 15 1 0 -3.112813 -1.803814 -0.906478 16 1 0 -5.367451 1.969514 -0.878011 17 16 0 -5.994467 -0.198611 0.010565 18 8 0 -4.830205 -1.258356 0.007342 19 8 0 -7.312053 0.367752 -0.007350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498650 0.000000 3 C 2.559313 1.401211 0.000000 4 C 3.083309 2.555661 1.481610 0.000000 5 H 2.640944 2.164666 3.415186 4.714235 0.000000 6 H 1.109250 2.164315 3.285361 3.835932 2.690210 7 C 2.471418 1.409273 2.431030 3.825889 1.089735 8 C 3.830684 2.421940 1.414286 2.462324 3.869328 9 H 3.865920 3.289931 2.138355 1.107700 5.381182 10 C 4.303334 2.807539 2.443838 3.760615 3.399951 11 C 3.770683 2.437151 2.820936 4.299397 2.148867 12 H 4.719150 3.407823 2.166751 2.634616 4.958745 13 H 5.391910 3.896334 3.429152 4.616767 4.299528 14 H 4.627313 3.423197 3.908860 5.387055 2.477828 15 H 1.109151 2.164330 3.282743 3.830457 2.696062 16 H 3.858725 3.285626 2.138037 1.107736 5.376287 17 S 2.791617 3.224197 2.897525 1.877004 5.215555 18 O 1.428955 2.472274 2.891147 2.662930 4.056495 19 O 4.225424 4.530555 3.902020 2.523639 6.598568 6 7 8 9 10 6 H 0.000000 7 C 2.788341 0.000000 8 C 4.463588 2.779594 0.000000 9 H 4.411516 4.458831 2.740085 0.000000 10 C 4.795486 2.413044 1.390759 4.066491 0.000000 11 C 4.109725 1.391242 2.416380 4.774367 1.401629 12 H 5.378168 3.869013 1.089427 2.626336 2.147896 13 H 5.860567 3.400477 2.154459 4.792448 1.088801 14 H 4.845020 2.155910 3.402844 5.837736 2.163092 15 H 1.806991 2.791650 4.461890 4.749939 4.795836 16 H 4.748726 4.455315 2.744229 1.751223 4.068931 17 S 3.424833 4.631370 4.191463 2.424392 5.341348 18 O 2.018694 3.741764 4.304434 3.393873 5.132925 19 O 4.822340 5.935512 4.983037 2.673918 6.277350 11 12 13 14 15 11 C 0.000000 12 H 3.401769 0.000000 13 H 2.162301 2.474491 0.000000 14 H 1.087927 4.300020 2.491901 0.000000 15 H 4.112173 5.375492 5.860954 4.848551 0.000000 16 H 4.773571 2.634604 4.796467 5.836848 4.395704 17 S 5.523856 4.505791 6.307350 6.579237 3.423679 18 O 4.907954 4.955131 6.198949 5.864386 2.020403 19 O 6.684196 5.001763 7.136842 7.764312 4.812250 16 17 18 19 16 H 0.000000 17 S 2.425590 0.000000 18 O 3.389931 1.574349 0.000000 19 O 2.665552 1.434267 2.967156 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139534 1.836129 -0.003854 2 6 0 -0.893069 0.749998 -0.001907 3 6 0 -0.587994 -0.617597 -0.000143 4 6 0 0.783019 -1.179284 -0.001064 5 1 0 -2.471706 2.231107 -0.003542 6 1 0 0.051361 2.477614 0.896789 7 6 0 -2.239414 1.166419 -0.002076 8 6 0 -1.651203 -1.550222 0.001565 9 1 0 0.930250 -1.845394 0.871644 10 6 0 -2.977286 -1.131040 0.001468 11 6 0 -3.275919 0.238405 -0.000422 12 1 0 -1.425390 -2.615989 0.002863 13 1 0 -3.782741 -1.863657 0.002770 14 1 0 -4.311607 0.571473 -0.000621 15 1 0 0.056074 2.470025 -0.910180 16 1 0 0.931801 -1.837454 -0.879560 17 16 0 2.242810 0.000582 0.007214 18 8 0 1.495871 1.386455 0.003542 19 8 0 3.298004 -0.970690 -0.010666 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3660704 0.6600392 0.5194644 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7028708844 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000004 0.000208 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) = -0.448824091529E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9987 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 0.000043650 0.000224488 -0.000242605 2 6 -0.000205511 -0.000024074 -0.000009189 3 6 0.000191016 0.000099845 -0.000012576 4 6 -0.000311181 -0.000480122 -0.000034097 5 1 -0.000006920 0.000007933 0.000000374 6 1 0.000026256 -0.000081612 0.000022308 7 6 0.000066841 0.000020273 0.000016284 8 6 0.000031535 0.000009844 0.000020026 9 1 0.000020154 0.000044360 0.000109417 10 6 -0.000042594 0.000018393 -0.000000323 11 6 -0.000022784 -0.000065641 -0.000000462 12 1 -0.000008613 -0.000017301 0.000000188 13 1 0.000014310 -0.000025809 -0.000000110 14 1 -0.000009008 0.000023501 -0.000000189 15 1 0.000026426 -0.000049574 -0.000031897 16 1 0.000015596 0.000039411 -0.000113221 17 16 0.000030939 0.000400672 0.000759255 18 8 0.000034092 -0.000142588 -0.000006212 19 8 0.000105795 -0.000001999 -0.000476969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759255 RMS 0.000166700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357337 RMS 0.000063825 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 5 6 7 8 9 10 11 12 13 14 15 DE= -7.04D-06 DEPred=-3.62D-06 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 1.8346D+00 5.3281D-02 Trust test= 1.95D+00 RLast= 1.78D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00929 0.01815 0.01820 0.01853 0.02017 Eigenvalues --- 0.02019 0.02122 0.02153 0.02202 0.02290 Eigenvalues --- 0.02636 0.04398 0.05488 0.06503 0.07234 Eigenvalues --- 0.08011 0.08598 0.12256 0.12474 0.12909 Eigenvalues --- 0.13178 0.14175 0.16000 0.16005 0.16043 Eigenvalues --- 0.16305 0.21997 0.22661 0.22933 0.24356 Eigenvalues --- 0.24630 0.25219 0.33608 0.33648 0.33686 Eigenvalues --- 0.33689 0.35046 0.37228 0.37230 0.37294 Eigenvalues --- 0.39675 0.39773 0.40384 0.41769 0.43715 Eigenvalues --- 0.46053 0.46739 0.48472 0.50463 0.58676 Eigenvalues --- 0.62968 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.32890079D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97487 0.76444 -0.95701 0.15739 0.06031 Iteration 1 RMS(Cart)= 0.00148781 RMS(Int)= 0.00000958 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83204 -0.00008 0.00068 -0.00026 0.00042 2.83246 R2 2.09618 0.00007 0.00030 0.00014 0.00044 2.09662 R3 2.09599 0.00006 0.00028 0.00010 0.00038 2.09637 R4 2.70033 0.00003 0.00007 0.00005 0.00012 2.70045 R5 2.64790 -0.00007 -0.00006 0.00007 0.00000 2.64791 R6 2.66314 0.00003 -0.00018 0.00028 0.00011 2.66325 R7 2.79984 0.00007 -0.00005 -0.00013 -0.00018 2.79965 R8 2.67261 -0.00002 0.00007 -0.00001 0.00006 2.67268 R9 2.09325 0.00010 -0.00001 -0.00001 -0.00001 2.09324 R10 2.09332 0.00011 -0.00001 0.00000 0.00000 2.09331 R11 3.54702 -0.00036 0.00343 0.00087 0.00430 3.55132 R12 2.05930 -0.00001 0.00008 0.00001 0.00009 2.05939 R13 2.62907 -0.00005 -0.00026 0.00005 -0.00021 2.62886 R14 2.62815 -0.00003 -0.00029 0.00005 -0.00024 2.62791 R15 2.05872 -0.00001 0.00011 -0.00001 0.00010 2.05882 R16 2.64869 0.00000 -0.00022 0.00050 0.00028 2.64898 R17 2.05754 -0.00002 0.00002 0.00003 0.00005 2.05758 R18 2.05588 -0.00001 -0.00001 0.00006 0.00006 2.05594 R19 2.97509 0.00012 -0.00020 -0.00035 -0.00055 2.97454 R20 2.71037 -0.00009 0.00019 -0.00031 -0.00012 2.71025 A1 1.94260 0.00003 -0.00072 0.00016 -0.00056 1.94204 A2 1.94273 0.00001 -0.00071 0.00016 -0.00055 1.94217 A3 2.01079 0.00000 0.00123 0.00012 0.00136 2.01215 A4 1.90389 -0.00004 -0.00002 -0.00036 -0.00038 1.90352 A5 1.82682 -0.00002 0.00001 -0.00032 -0.00031 1.82650 A6 1.82916 0.00002 0.00026 0.00019 0.00046 1.82962 A7 2.16197 0.00006 0.00009 0.00046 0.00055 2.16253 A8 2.03097 -0.00004 -0.00004 -0.00040 -0.00043 2.03054 A9 2.09024 -0.00002 -0.00006 -0.00007 -0.00012 2.09012 A10 2.17911 -0.00009 0.00004 -0.00030 -0.00025 2.17885 A11 2.07138 0.00004 -0.00015 0.00023 0.00008 2.07146 A12 2.03270 0.00005 0.00011 0.00007 0.00018 2.03288 A13 1.92888 -0.00005 0.00089 -0.00013 0.00076 1.92964 A14 1.92840 -0.00007 0.00085 -0.00020 0.00064 1.92904 A15 2.07301 0.00008 -0.00074 -0.00025 -0.00098 2.07202 A16 1.82313 0.00004 0.00133 0.00076 0.00208 1.82522 A17 1.84539 -0.00002 -0.00116 -0.00019 -0.00135 1.84403 A18 1.84681 0.00002 -0.00101 0.00016 -0.00085 1.84596 A19 2.08557 0.00000 -0.00032 0.00005 -0.00027 2.08530 A20 2.11140 -0.00001 0.00012 -0.00007 0.00005 2.11145 A21 2.08621 0.00001 0.00020 0.00002 0.00022 2.08644 A22 2.11536 -0.00002 0.00013 -0.00010 0.00003 2.11539 A23 2.08207 -0.00001 -0.00043 -0.00011 -0.00054 2.08153 A24 2.08575 0.00003 0.00031 0.00021 0.00052 2.08627 A25 2.09167 0.00000 -0.00005 -0.00001 -0.00007 2.09160 A26 2.09735 0.00003 0.00029 0.00008 0.00037 2.09771 A27 2.09417 -0.00003 -0.00023 -0.00006 -0.00030 2.09387 A28 2.08632 0.00001 0.00001 0.00003 0.00004 2.08635 A29 2.10022 0.00002 0.00022 0.00005 0.00027 2.10049 A30 2.09665 -0.00003 -0.00023 -0.00008 -0.00031 2.09634 A31 1.75620 0.00005 0.00083 0.00037 0.00119 1.75739 A32 1.71777 -0.00006 -0.00018 0.00016 -0.00006 1.71771 A33 2.80882 0.00001 -0.00070 -0.00070 -0.00143 2.80739 A34 2.38526 -0.00010 -0.00147 -0.00043 -0.00189 2.38337 D1 -2.08169 -0.00002 -0.00107 -0.00129 -0.00236 -2.08405 D2 1.06003 -0.00002 -0.00104 -0.00122 -0.00226 1.05777 D3 2.07349 0.00000 -0.00004 -0.00105 -0.00109 2.07240 D4 -1.06797 0.00000 -0.00002 -0.00098 -0.00100 -1.06897 D5 -0.00569 -0.00003 -0.00072 -0.00151 -0.00223 -0.00792 D6 3.13604 -0.00002 -0.00069 -0.00144 -0.00214 3.13390 D7 0.00596 0.00002 0.00082 0.00153 0.00235 0.00831 D8 2.14518 0.00004 0.00068 0.00157 0.00225 2.14742 D9 -2.13512 -0.00001 0.00077 0.00112 0.00188 -2.13324 D10 -0.00091 0.00000 -0.00008 -0.00011 -0.00019 -0.00110 D11 -3.14156 0.00001 0.00002 0.00007 0.00009 -3.14148 D12 3.14054 0.00000 -0.00011 -0.00018 -0.00029 3.14025 D13 -0.00011 0.00000 -0.00001 0.00000 -0.00001 -0.00012 D14 -0.00003 0.00000 -0.00002 -0.00006 -0.00007 -0.00011 D15 3.14154 0.00000 -0.00002 -0.00006 -0.00008 3.14146 D16 -3.14150 0.00000 0.00001 0.00001 0.00002 -3.14148 D17 0.00008 0.00000 0.00001 0.00000 0.00001 0.00009 D18 2.14360 0.00003 -0.00060 0.00116 0.00056 2.14417 D19 -2.13047 0.00001 0.00204 0.00189 0.00394 -2.12654 D20 0.00734 0.00004 0.00081 0.00173 0.00254 0.00988 D21 -0.99892 0.00003 -0.00069 0.00099 0.00029 -0.99862 D22 1.01019 0.00001 0.00195 0.00172 0.00367 1.01386 D23 -3.13518 0.00003 0.00072 0.00156 0.00227 -3.13290 D24 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D25 3.14151 0.00000 -0.00001 -0.00003 -0.00004 3.14147 D26 -3.14069 0.00000 0.00009 0.00016 0.00026 -3.14043 D27 0.00078 0.00000 0.00008 0.00013 0.00021 0.00100 D28 -0.00633 -0.00004 -0.00067 -0.00153 -0.00220 -0.00854 D29 -3.13147 0.00008 0.00097 0.00203 0.00303 -3.12843 D30 -2.18378 -0.00002 -0.00032 -0.00102 -0.00136 -2.18514 D31 0.97427 0.00010 0.00132 0.00254 0.00388 0.97815 D32 2.17170 -0.00006 -0.00092 -0.00185 -0.00279 2.16891 D33 -0.95344 0.00005 0.00072 0.00171 0.00245 -0.95099 D34 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D35 -3.14154 0.00000 0.00001 0.00001 0.00002 -3.14152 D36 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D37 0.00003 0.00000 0.00000 0.00000 0.00001 0.00004 D38 0.00006 0.00000 0.00001 0.00001 0.00001 0.00007 D39 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D40 -3.14141 0.00000 0.00002 0.00003 0.00005 -3.14135 D41 0.00009 0.00000 0.00001 0.00001 0.00003 0.00012 D42 -0.00009 0.00000 -0.00001 -0.00001 -0.00002 -0.00011 D43 3.14147 0.00000 -0.00001 -0.00002 -0.00003 3.14144 D44 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D45 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D46 -0.00015 0.00001 -0.00014 -0.00006 -0.00020 -0.00035 D47 3.09160 -0.00035 -0.00508 -0.01076 -0.01581 3.07578 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006493 0.001800 NO RMS Displacement 0.001488 0.001200 NO Predicted change in Energy=-3.607036D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.402088 -1.232364 -0.000820 2 6 0 -2.788058 0.134963 0.000239 3 6 0 -3.528778 1.324386 0.001547 4 6 0 -5.008359 1.400016 0.000725 5 1 0 -0.808099 -0.739803 -0.001559 6 1 0 -3.103593 -1.808323 0.899248 7 6 0 -1.379727 0.188027 -0.000432 8 6 0 -2.834454 2.556545 0.002313 9 1 0 -5.368698 1.980453 0.872640 10 6 0 -1.444512 2.600262 0.001739 11 6 0 -0.709135 1.406862 0.000289 12 1 0 -3.401045 3.487104 0.003215 13 1 0 -0.926831 3.558148 0.002302 14 1 0 0.378434 1.435910 -0.000308 15 1 0 -3.113863 -1.802411 -0.907814 16 1 0 -5.367757 1.967756 -0.879944 17 16 0 -5.994320 -0.199795 0.014001 18 8 0 -4.830799 -1.259921 0.009828 19 8 0 -7.312174 0.365573 -0.009572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498872 0.000000 3 C 2.559889 1.401213 0.000000 4 C 3.083754 2.555406 1.481513 0.000000 5 H 2.640340 2.164591 3.415111 4.713917 0.000000 6 H 1.109482 2.164287 3.286414 3.837827 2.687467 7 C 2.471326 1.409330 2.430995 3.825688 1.089784 8 C 3.831194 2.422027 1.414320 2.462402 3.869372 9 H 3.866870 3.290383 2.138815 1.107694 5.381736 10 C 4.303619 2.807635 2.443772 3.760532 3.400157 11 C 3.770611 2.437139 2.820850 4.299230 2.148946 12 H 4.719470 3.407728 2.166487 2.634274 4.958844 13 H 5.392209 3.896456 3.429260 4.616970 4.299593 14 H 4.627314 3.423322 3.908804 5.386913 2.478223 15 H 1.109354 2.164284 3.282675 3.830156 2.695733 16 H 3.857135 3.284616 2.138410 1.107734 5.375213 17 S 2.790356 3.223719 2.898651 1.879279 5.214281 18 O 1.429016 2.473577 2.893781 2.665872 4.056200 19 O 4.224010 4.530001 3.903016 2.525419 6.597341 6 7 8 9 10 6 H 0.000000 7 C 2.786853 0.000000 8 C 4.464190 2.779589 0.000000 9 H 4.414321 4.459477 2.740756 0.000000 10 C 4.795174 2.413105 1.390630 4.067170 0.000000 11 C 4.108402 1.391133 2.416352 4.775095 1.401779 12 H 5.378931 3.869062 1.089480 2.626320 2.148141 13 H 5.860189 3.400418 2.154585 4.793412 1.088826 14 H 4.843424 2.156001 3.402717 5.838501 2.163066 15 H 1.807101 2.791489 4.461714 4.750195 4.795575 16 H 4.748761 4.454813 2.746393 1.752630 4.070538 17 S 3.424518 4.630883 4.193124 2.425313 5.342398 18 O 2.018676 3.742533 4.307070 3.396145 5.134979 19 O 4.823270 5.935110 4.985025 2.676421 6.278807 11 12 13 14 15 11 C 0.000000 12 H 3.402028 0.000000 13 H 2.162274 2.475234 0.000000 14 H 1.087957 4.300218 2.491510 0.000000 15 H 4.111788 5.375073 5.860633 4.848342 0.000000 16 H 4.774115 2.637488 4.798910 5.837408 4.392605 17 S 5.524012 4.507595 6.308860 6.579341 3.422741 18 O 4.909168 4.957669 6.201195 5.865468 2.020948 19 O 6.684647 5.004103 7.138998 7.764738 4.809658 16 17 18 19 16 H 0.000000 17 S 2.426931 0.000000 18 O 3.390858 1.574060 0.000000 19 O 2.665576 1.434203 2.966451 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140768 1.835225 -0.005301 2 6 0 -0.892513 0.749435 -0.002579 3 6 0 -0.588856 -0.618477 -0.000317 4 6 0 0.781627 -1.181201 -0.001633 5 1 0 -2.469572 2.232114 -0.004523 6 1 0 0.051138 2.478395 0.894281 7 6 0 -2.238531 1.167104 -0.002649 8 6 0 -1.652982 -1.550105 0.002002 9 1 0 0.929364 -1.847618 0.870747 10 6 0 -2.978551 -1.129725 0.002012 11 6 0 -3.275848 0.240163 -0.000398 12 1 0 -1.427600 -2.616015 0.003655 13 1 0 -3.784973 -1.861314 0.003774 14 1 0 -4.311335 0.573957 -0.000543 15 1 0 0.057575 2.467863 -0.912778 16 1 0 0.931446 -1.836829 -0.881849 17 16 0 2.242948 0.000368 0.009593 18 8 0 1.497544 1.386736 0.004764 19 8 0 3.298220 -0.970605 -0.013900 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3658483 0.6598474 0.5193410 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6766239883 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000005 0.000186 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) = -0.448868867480E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9987 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 0.000248353 0.000124002 -0.000321527 2 6 -0.000353139 -0.000084560 -0.000012616 3 6 0.000134105 0.000005771 -0.000015208 4 6 -0.000644016 -0.001112615 -0.000041426 5 1 0.000007079 0.000039640 0.000000506 6 1 -0.000035365 -0.000041071 -0.000047339 7 6 0.000052458 -0.000049948 0.000021434 8 6 -0.000071588 0.000026928 0.000027062 9 1 0.000058656 0.000042118 -0.000028952 10 6 0.000062284 -0.000037315 -0.000000572 11 6 -0.000023029 0.000044364 -0.000000526 12 1 0.000040012 -0.000010572 0.000000272 13 1 -0.000015657 -0.000028101 -0.000000142 14 1 -0.000025675 0.000000990 -0.000000241 15 1 -0.000034110 0.000000359 0.000036154 16 1 0.000052947 0.000035822 0.000022079 17 16 0.000017122 0.000930266 0.001006054 18 8 0.000331166 0.000083871 -0.000014545 19 8 0.000198397 0.000030050 -0.000630466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112615 RMS 0.000279754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001037622 RMS 0.000130583 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 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.48D-06 DEPred=-3.61D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 1.8346D+00 6.0949D-02 Trust test= 1.24D+00 RLast= 2.03D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00417 0.01815 0.01820 0.01845 0.02016 Eigenvalues --- 0.02019 0.02123 0.02154 0.02201 0.02290 Eigenvalues --- 0.02594 0.04400 0.05487 0.06504 0.06985 Eigenvalues --- 0.07863 0.08683 0.12349 0.12461 0.12543 Eigenvalues --- 0.13182 0.13993 0.15999 0.16001 0.16049 Eigenvalues --- 0.16168 0.20939 0.22003 0.22698 0.24579 Eigenvalues --- 0.24636 0.25363 0.33629 0.33651 0.33688 Eigenvalues --- 0.33716 0.34415 0.37228 0.37230 0.37346 Eigenvalues --- 0.39748 0.39778 0.40412 0.42391 0.44373 Eigenvalues --- 0.46524 0.47176 0.48480 0.51965 0.61060 Eigenvalues --- 0.88058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.83746129D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72973 0.00000 1.67107 -2.08838 0.68758 Iteration 1 RMS(Cart)= 0.00165403 RMS(Int)= 0.00001890 Iteration 2 RMS(Cart)= 0.00000825 RMS(Int)= 0.00001588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83246 -0.00029 0.00081 -0.00022 0.00058 2.83304 R2 2.09662 -0.00003 0.00040 0.00028 0.00068 2.09729 R3 2.09637 -0.00004 0.00040 0.00022 0.00062 2.09699 R4 2.70045 -0.00005 0.00030 -0.00012 0.00018 2.70063 R5 2.64791 -0.00013 -0.00028 0.00027 -0.00002 2.64789 R6 2.66325 0.00005 -0.00042 0.00052 0.00010 2.66335 R7 2.79965 0.00003 0.00023 -0.00022 0.00001 2.79966 R8 2.67268 0.00000 -0.00007 -0.00001 -0.00009 2.67259 R9 2.09324 -0.00002 0.00046 0.00001 0.00047 2.09371 R10 2.09331 -0.00002 0.00046 0.00002 0.00048 2.09379 R11 3.55132 -0.00104 0.00224 0.00136 0.00360 3.55492 R12 2.05939 -0.00003 0.00005 0.00007 0.00013 2.05952 R13 2.62886 -0.00002 -0.00042 0.00019 -0.00023 2.62863 R14 2.62791 0.00001 -0.00043 0.00016 -0.00027 2.62764 R15 2.05882 -0.00003 0.00010 0.00001 0.00011 2.05893 R16 2.64898 -0.00007 -0.00073 0.00122 0.00049 2.64947 R17 2.05758 -0.00003 -0.00008 0.00013 0.00006 2.05764 R18 2.05594 -0.00003 -0.00010 0.00019 0.00009 2.05603 R19 2.97454 0.00024 -0.00076 0.00063 -0.00013 2.97442 R20 2.71025 -0.00016 0.00017 -0.00038 -0.00020 2.71005 A1 1.94204 0.00010 -0.00081 0.00009 -0.00071 1.94133 A2 1.94217 0.00007 -0.00079 0.00009 -0.00070 1.94147 A3 2.01215 -0.00019 0.00126 0.00050 0.00175 2.01390 A4 1.90352 -0.00004 -0.00012 -0.00059 -0.00071 1.90280 A5 1.82650 0.00001 0.00024 -0.00047 -0.00023 1.82627 A6 1.82962 0.00005 0.00030 0.00030 0.00061 1.83023 A7 2.16253 0.00001 0.00005 0.00069 0.00073 2.16326 A8 2.03054 -0.00002 0.00006 -0.00062 -0.00055 2.02999 A9 2.09012 0.00001 -0.00011 -0.00008 -0.00018 2.08994 A10 2.17885 -0.00001 -0.00022 -0.00040 -0.00062 2.17823 A11 2.07146 0.00001 -0.00014 0.00042 0.00028 2.07174 A12 2.03288 0.00000 0.00036 -0.00002 0.00034 2.03322 A13 1.92964 -0.00008 0.00056 -0.00014 0.00043 1.93007 A14 1.92904 -0.00011 0.00055 -0.00026 0.00026 1.92930 A15 2.07202 0.00017 -0.00048 -0.00036 -0.00084 2.07119 A16 1.82522 0.00001 0.00117 0.00121 0.00238 1.82760 A17 1.84403 -0.00002 -0.00084 -0.00037 -0.00122 1.84281 A18 1.84596 0.00003 -0.00081 0.00015 -0.00066 1.84530 A19 2.08530 0.00004 -0.00039 0.00003 -0.00036 2.08494 A20 2.11145 -0.00002 0.00014 -0.00014 -0.00001 2.11144 A21 2.08644 -0.00002 0.00025 0.00011 0.00036 2.08680 A22 2.11539 -0.00002 0.00010 -0.00018 -0.00008 2.11531 A23 2.08153 0.00004 -0.00046 -0.00026 -0.00072 2.08081 A24 2.08627 -0.00002 0.00037 0.00043 0.00080 2.08707 A25 2.09160 0.00001 -0.00004 -0.00004 -0.00008 2.09152 A26 2.09771 0.00000 0.00045 0.00008 0.00053 2.09824 A27 2.09387 0.00000 -0.00041 -0.00004 -0.00044 2.09343 A28 2.08635 0.00000 0.00006 0.00001 0.00007 2.08643 A29 2.10049 0.00000 0.00034 0.00005 0.00039 2.10088 A30 2.09634 0.00000 -0.00040 -0.00006 -0.00046 2.09588 A31 1.75739 -0.00010 0.00105 0.00074 0.00177 1.75916 A32 1.71771 -0.00006 0.00008 0.00017 0.00020 1.71792 A33 2.80739 0.00015 -0.00111 -0.00125 -0.00238 2.80500 A34 2.38337 0.00013 -0.00166 -0.00120 -0.00284 2.38053 D1 -2.08405 0.00002 -0.00079 -0.00204 -0.00283 -2.08688 D2 1.05777 0.00002 -0.00078 -0.00194 -0.00272 1.05505 D3 2.07240 -0.00005 0.00050 -0.00141 -0.00092 2.07147 D4 -1.06897 -0.00004 0.00051 -0.00131 -0.00081 -1.06978 D5 -0.00792 -0.00004 -0.00019 -0.00223 -0.00244 -0.01036 D6 3.13390 -0.00003 -0.00018 -0.00213 -0.00233 3.13157 D7 0.00831 0.00002 0.00028 0.00225 0.00254 0.01085 D8 2.14742 0.00003 0.00021 0.00233 0.00254 2.14996 D9 -2.13324 0.00001 0.00029 0.00161 0.00190 -2.13134 D10 -0.00110 0.00000 -0.00004 -0.00016 -0.00020 -0.00131 D11 -3.14148 0.00001 0.00000 0.00010 0.00010 -3.14137 D12 3.14025 0.00000 -0.00004 -0.00026 -0.00032 3.13993 D13 -0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00013 D14 -0.00011 -0.00001 0.00000 -0.00008 -0.00009 -0.00019 D15 3.14146 -0.00001 0.00000 -0.00010 -0.00010 3.14136 D16 -3.14148 0.00000 0.00000 0.00001 0.00002 -3.14146 D17 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D18 2.14417 0.00008 -0.00086 0.00163 0.00079 2.14496 D19 -2.12654 -0.00002 0.00123 0.00287 0.00411 -2.12243 D20 0.00988 0.00005 0.00020 0.00255 0.00276 0.01265 D21 -0.99862 0.00008 -0.00089 0.00138 0.00049 -0.99813 D22 1.01386 -0.00003 0.00119 0.00261 0.00381 1.01767 D23 -3.13290 0.00004 0.00016 0.00230 0.00246 -3.13044 D24 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D25 3.14147 0.00000 0.00000 -0.00004 -0.00005 3.14142 D26 -3.14043 0.00000 0.00004 0.00024 0.00028 -3.14015 D27 0.00100 0.00000 0.00003 0.00020 0.00024 0.00123 D28 -0.00854 -0.00005 -0.00013 -0.00227 -0.00241 -0.01094 D29 -3.12843 0.00010 0.00025 0.00301 0.00334 -3.12510 D30 -2.18514 -0.00005 0.00020 -0.00150 -0.00133 -2.18647 D31 0.97815 0.00010 0.00058 0.00378 0.00441 0.98256 D32 2.16891 -0.00006 -0.00044 -0.00276 -0.00322 2.16569 D33 -0.95099 0.00009 -0.00006 0.00252 0.00252 -0.94847 D34 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D35 -3.14152 0.00000 0.00000 0.00002 0.00002 -3.14150 D36 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D37 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D38 0.00007 0.00000 0.00000 0.00001 0.00002 0.00009 D39 3.14155 0.00000 0.00000 -0.00002 -0.00001 3.14153 D40 -3.14135 0.00000 0.00001 0.00005 0.00006 -3.14129 D41 0.00012 0.00000 0.00001 0.00002 0.00003 0.00015 D42 -0.00011 0.00000 0.00000 -0.00001 -0.00002 -0.00013 D43 3.14144 0.00000 -0.00001 -0.00003 -0.00003 3.14141 D44 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D45 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D46 -0.00035 0.00002 -0.00012 -0.00008 -0.00020 -0.00054 D47 3.07578 -0.00047 -0.00127 -0.01578 -0.01699 3.05879 Item Value Threshold Converged? Maximum Force 0.001038 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.007077 0.001800 NO RMS Displacement 0.001656 0.001200 NO Predicted change in Energy=-2.354249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.402844 -1.231898 -0.001172 2 6 0 -2.788735 0.135732 0.000231 3 6 0 -3.528622 1.325662 0.001776 4 6 0 -5.008201 1.401402 0.000649 5 1 0 -0.809468 -0.740309 -0.001827 6 1 0 -3.101523 -1.808663 0.897879 7 6 0 -1.380323 0.188076 -0.000498 8 6 0 -2.833808 2.557490 0.002730 9 1 0 -5.369184 1.982322 0.872290 10 6 0 -1.443989 2.600511 0.002112 11 6 0 -0.709171 1.406465 0.000407 12 1 0 -3.400712 3.487928 0.003772 13 1 0 -0.925313 3.557895 0.002808 14 1 0 0.378450 1.435386 -0.000254 15 1 0 -3.114811 -1.800942 -0.909255 16 1 0 -5.367902 1.965937 -0.882271 17 16 0 -5.993944 -0.200745 0.017746 18 8 0 -4.831574 -1.262029 0.012533 19 8 0 -7.312182 0.363166 -0.012019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499180 0.000000 3 C 2.560652 1.401203 0.000000 4 C 3.084062 2.554985 1.481517 0.000000 5 H 2.639556 2.164474 3.414974 4.713416 0.000000 6 H 1.109840 2.164319 3.287766 3.839917 2.684095 7 C 2.471217 1.409384 2.430904 3.825397 1.089851 8 C 3.831876 2.422179 1.414273 2.462626 3.869554 9 H 3.867898 3.290760 2.139315 1.107942 5.382175 10 C 4.304008 2.807754 2.443550 3.760515 3.400546 11 C 3.770522 2.437078 2.820609 4.299033 2.149117 12 H 4.719829 3.407602 2.166047 2.633936 4.959089 13 H 5.392615 3.896608 3.429298 4.617407 4.299767 14 H 4.627373 3.423472 3.908612 5.386758 2.478871 15 H 1.109680 2.164300 3.282814 3.829864 2.694990 16 H 3.855377 3.283377 2.138795 1.107986 5.373850 17 S 2.788805 3.222870 2.899653 1.881185 5.212514 18 O 1.429114 2.475294 2.897231 2.669308 4.055827 19 O 4.222236 4.529178 3.904090 2.527138 6.595684 6 7 8 9 10 6 H 0.000000 7 C 2.785063 0.000000 8 C 4.465004 2.779704 0.000000 9 H 4.417523 4.460055 2.741366 0.000000 10 C 4.794855 2.413277 1.390485 4.067742 0.000000 11 C 4.106806 1.391014 2.416392 4.775722 1.402037 12 H 5.379853 3.869240 1.089540 2.626034 2.148553 13 H 5.859778 3.400401 2.154801 4.794416 1.088857 14 H 4.841560 2.156169 3.402606 5.839158 2.163054 15 H 1.807199 2.791143 4.461682 4.750704 4.795313 16 H 4.749001 4.454110 2.748598 1.754638 4.072089 17 S 3.424345 4.630013 4.194585 2.426180 5.343162 18 O 2.018842 3.743542 4.310440 3.399120 5.137612 19 O 4.824356 5.934454 4.987094 2.679349 6.280255 11 12 13 14 15 11 C 0.000000 12 H 3.402484 0.000000 13 H 2.162262 2.476388 0.000000 14 H 1.088005 4.300583 2.490954 0.000000 15 H 4.111210 5.374710 5.860281 4.847986 0.000000 16 H 4.774506 2.640334 4.801489 5.837807 4.389365 17 S 5.523790 4.509031 6.310200 6.579107 3.421896 18 O 4.910725 4.960800 6.204083 5.866904 2.021731 19 O 6.684938 5.006394 7.141332 7.765025 4.806904 16 17 18 19 16 H 0.000000 17 S 2.428265 0.000000 18 O 3.392357 1.573994 0.000000 19 O 2.665791 1.434097 2.965684 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142275 1.834222 -0.006875 2 6 0 -0.891810 0.748774 -0.003305 3 6 0 -0.589900 -0.619514 -0.000494 4 6 0 0.780216 -1.183136 -0.002238 5 1 0 -2.466932 2.233340 -0.005596 6 1 0 0.050803 2.479389 0.891533 7 6 0 -2.237422 1.167931 -0.003276 8 6 0 -1.654919 -1.550048 0.002481 9 1 0 0.928189 -1.850073 0.870020 10 6 0 -2.979896 -1.128284 0.002599 11 6 0 -3.275656 0.242199 -0.000380 12 1 0 -1.429818 -2.616079 0.004518 13 1 0 -3.787513 -1.858598 0.004854 14 1 0 -4.310955 0.576731 -0.000472 15 1 0 0.059114 2.465651 -0.915594 16 1 0 0.930827 -1.836172 -0.884561 17 16 0 2.242801 -0.000135 0.012190 18 8 0 1.499671 1.387373 0.006093 19 8 0 3.298345 -0.970486 -0.017445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3654022 0.6596882 0.5192295 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6468117481 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000006 0.000218 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) = -0.448893099884E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9987 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 0.000508966 -0.000040029 -0.000408049 2 6 -0.000535679 -0.000192803 -0.000016237 3 6 -0.000041938 -0.000201085 -0.000017871 4 6 -0.000895868 -0.001554368 -0.000052142 5 1 0.000029381 0.000087400 0.000000630 6 1 -0.000132624 0.000036136 -0.000156099 7 6 0.000049042 -0.000116313 0.000027208 8 6 -0.000159588 0.000076144 0.000035112 9 1 0.000112442 -0.000016315 -0.000277219 10 6 0.000221415 -0.000156879 -0.000001080 11 6 -0.000054430 0.000227854 -0.000000458 12 1 0.000114356 0.000008017 0.000000434 13 1 -0.000059604 -0.000032428 -0.000000132 14 1 -0.000054249 -0.000031817 -0.000000325 15 1 -0.000129232 0.000087728 0.000144501 16 1 0.000103474 -0.000020197 0.000268166 17 16 -0.000065826 0.001298182 0.001283328 18 8 0.000730975 0.000438397 -0.000028276 19 8 0.000258987 0.000102374 -0.000801492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554368 RMS 0.000403242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001648714 RMS 0.000220754 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 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.42D-06 DEPred=-2.35D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 1.8346D+00 6.5986D-02 Trust test= 1.03D+00 RLast= 2.20D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00390 0.01815 0.01820 0.01845 0.02016 Eigenvalues --- 0.02019 0.02123 0.02154 0.02201 0.02290 Eigenvalues --- 0.02591 0.04402 0.05485 0.06504 0.06681 Eigenvalues --- 0.07621 0.09065 0.11983 0.12350 0.12472 Eigenvalues --- 0.13187 0.14031 0.15986 0.16000 0.16021 Eigenvalues --- 0.16289 0.20292 0.22002 0.22696 0.24591 Eigenvalues --- 0.24655 0.25656 0.32347 0.33648 0.33689 Eigenvalues --- 0.33691 0.33816 0.37228 0.37230 0.37355 Eigenvalues --- 0.39762 0.39774 0.40386 0.42171 0.43915 Eigenvalues --- 0.46606 0.47443 0.48479 0.51059 0.61433 Eigenvalues --- 0.79733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.81004718D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.33658 2.46661 0.00000 -1.84188 0.71184 Iteration 1 RMS(Cart)= 0.00301159 RMS(Int)= 0.00005636 Iteration 2 RMS(Cart)= 0.00003329 RMS(Int)= 0.00003953 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83304 -0.00058 -0.00007 0.00041 0.00032 2.83336 R2 2.09729 -0.00018 0.00024 0.00072 0.00096 2.09826 R3 2.09699 -0.00020 0.00023 0.00061 0.00084 2.09783 R4 2.70063 -0.00019 0.00002 0.00049 0.00051 2.70115 R5 2.64789 -0.00019 0.00009 -0.00046 -0.00039 2.64750 R6 2.66335 0.00008 0.00016 0.00009 0.00025 2.66360 R7 2.79966 -0.00006 -0.00005 0.00073 0.00067 2.80033 R8 2.67259 0.00009 -0.00006 -0.00005 -0.00012 2.67247 R9 2.09371 -0.00026 0.00029 0.00083 0.00112 2.09483 R10 2.09379 -0.00026 0.00030 0.00084 0.00114 2.09493 R11 3.55492 -0.00165 0.00008 0.00126 0.00135 3.55628 R12 2.05952 -0.00006 0.00003 0.00003 0.00006 2.05958 R13 2.62863 0.00000 -0.00001 -0.00044 -0.00044 2.62819 R14 2.62764 0.00005 -0.00002 -0.00040 -0.00042 2.62722 R15 2.05893 -0.00005 0.00001 0.00006 0.00006 2.05900 R16 2.64947 -0.00023 0.00043 -0.00026 0.00016 2.64963 R17 2.05764 -0.00006 0.00004 -0.00011 -0.00007 2.05757 R18 2.05603 -0.00006 0.00006 -0.00006 0.00000 2.05603 R19 2.97442 0.00035 -0.00018 0.00000 -0.00017 2.97425 R20 2.71005 -0.00018 0.00000 -0.00046 -0.00046 2.70959 A1 1.94133 0.00018 -0.00004 -0.00036 -0.00040 1.94092 A2 1.94147 0.00015 -0.00005 -0.00032 -0.00036 1.94111 A3 2.01390 -0.00042 0.00043 0.00129 0.00171 2.01561 A4 1.90280 -0.00004 -0.00041 -0.00106 -0.00148 1.90132 A5 1.82627 0.00003 -0.00005 -0.00060 -0.00066 1.82561 A6 1.83023 0.00009 0.00009 0.00100 0.00110 1.83133 A7 2.16326 -0.00006 0.00019 0.00105 0.00122 2.16448 A8 2.02999 0.00003 -0.00014 -0.00067 -0.00079 2.02920 A9 2.08994 0.00003 -0.00005 -0.00038 -0.00043 2.08951 A10 2.17823 0.00011 -0.00049 -0.00090 -0.00140 2.17683 A11 2.07174 -0.00005 0.00022 0.00035 0.00057 2.07231 A12 2.03322 -0.00006 0.00027 0.00055 0.00083 2.03404 A13 1.93007 -0.00009 -0.00023 -0.00023 -0.00043 1.92964 A14 1.92930 -0.00012 -0.00023 -0.00052 -0.00079 1.92851 A15 2.07119 0.00023 0.00022 -0.00069 -0.00043 2.07076 A16 1.82760 -0.00005 0.00054 0.00217 0.00272 1.83032 A17 1.84281 -0.00003 -0.00017 -0.00069 -0.00089 1.84192 A18 1.84530 0.00003 -0.00008 0.00035 0.00027 1.84557 A19 2.08494 0.00008 -0.00003 -0.00033 -0.00036 2.08458 A20 2.11144 -0.00001 -0.00010 0.00009 -0.00001 2.11143 A21 2.08680 -0.00007 0.00013 0.00024 0.00037 2.08717 A22 2.11531 0.00000 -0.00013 -0.00012 -0.00025 2.11505 A23 2.08081 0.00011 -0.00018 -0.00055 -0.00073 2.08007 A24 2.08707 -0.00010 0.00031 0.00067 0.00099 2.08806 A25 2.09152 0.00002 0.00000 -0.00009 -0.00008 2.09143 A26 2.09824 -0.00005 0.00014 0.00073 0.00087 2.09911 A27 2.09343 0.00003 -0.00014 -0.00064 -0.00078 2.09264 A28 2.08643 0.00000 0.00006 0.00015 0.00021 2.08663 A29 2.10088 -0.00003 0.00010 0.00055 0.00066 2.10153 A30 2.09588 0.00003 -0.00016 -0.00070 -0.00086 2.09502 A31 1.75916 -0.00032 0.00030 0.00211 0.00234 1.76150 A32 1.71792 -0.00005 -0.00077 0.00205 0.00111 1.71902 A33 2.80500 0.00036 0.00055 -0.00505 -0.00462 2.80038 A34 2.38053 0.00046 -0.00065 -0.00297 -0.00356 2.37696 D1 -2.08688 0.00007 -0.00063 -0.00447 -0.00511 -2.09199 D2 1.05505 0.00008 -0.00062 -0.00425 -0.00486 1.05019 D3 2.07147 -0.00011 -0.00003 -0.00264 -0.00268 2.06879 D4 -1.06978 -0.00010 -0.00002 -0.00242 -0.00244 -1.07222 D5 -0.01036 -0.00004 -0.00041 -0.00462 -0.00508 -0.01544 D6 3.13157 -0.00004 -0.00040 -0.00440 -0.00483 3.12674 D7 0.01085 0.00002 0.00043 0.00470 0.00515 0.01600 D8 2.14996 0.00002 0.00061 0.00460 0.00520 2.15517 D9 -2.13134 0.00003 0.00016 0.00358 0.00374 -2.12760 D10 -0.00131 0.00001 -0.00001 -0.00039 -0.00042 -0.00173 D11 -3.14137 0.00001 0.00001 0.00024 0.00027 -3.14111 D12 3.13993 0.00000 -0.00003 -0.00062 -0.00067 3.13926 D13 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D14 -0.00019 -0.00001 -0.00001 -0.00019 -0.00021 -0.00040 D15 3.14136 -0.00001 -0.00002 -0.00021 -0.00023 3.14113 D16 -3.14146 0.00000 0.00000 0.00002 0.00003 -3.14143 D17 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D18 2.14496 0.00013 0.00020 0.00367 0.00391 2.14886 D19 -2.12243 -0.00006 0.00060 0.00588 0.00651 -2.11592 D20 0.01265 0.00006 0.00047 0.00536 0.00586 0.01850 D21 -0.99813 0.00012 0.00017 0.00304 0.00323 -0.99490 D22 1.01767 -0.00006 0.00058 0.00526 0.00584 1.02351 D23 -3.13044 0.00005 0.00044 0.00474 0.00518 -3.12526 D24 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D25 3.14142 0.00000 0.00000 -0.00012 -0.00012 3.14130 D26 -3.14015 0.00000 0.00003 0.00055 0.00060 -3.13955 D27 0.00123 0.00000 0.00002 0.00047 0.00051 0.00174 D28 -0.01094 -0.00007 -0.00042 -0.00474 -0.00518 -0.01612 D29 -3.12510 0.00012 0.00050 0.00635 0.00700 -3.11809 D30 -2.18647 -0.00009 -0.00012 -0.00335 -0.00354 -2.19001 D31 0.98256 0.00009 0.00080 0.00773 0.00865 0.99121 D32 2.16569 -0.00004 -0.00063 -0.00563 -0.00632 2.15937 D33 -0.94847 0.00015 0.00029 0.00545 0.00587 -0.94260 D34 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D35 -3.14150 0.00000 0.00000 0.00004 0.00004 -3.14146 D36 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D37 0.00005 0.00000 0.00000 0.00001 0.00002 0.00007 D38 0.00009 0.00000 0.00000 0.00004 0.00004 0.00013 D39 3.14153 0.00000 0.00000 -0.00003 -0.00003 3.14150 D40 -3.14129 0.00000 0.00000 0.00012 0.00013 -3.14116 D41 0.00015 0.00000 0.00000 0.00006 0.00006 0.00021 D42 -0.00013 0.00000 0.00000 -0.00002 -0.00002 -0.00015 D43 3.14141 0.00000 0.00000 -0.00006 -0.00006 3.14135 D44 -3.14157 0.00000 0.00000 0.00004 0.00005 -3.14153 D45 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D46 -0.00054 0.00003 -0.00002 -0.00018 -0.00020 -0.00075 D47 3.05879 -0.00061 -0.00317 -0.03227 -0.03530 3.02350 Item Value Threshold Converged? Maximum Force 0.001649 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.014961 0.001800 NO RMS Displacement 0.003021 0.001200 NO Predicted change in Energy=-8.241887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.403678 -1.231217 -0.001937 2 6 0 -2.789792 0.136698 0.000226 3 6 0 -3.528373 1.327194 0.002286 4 6 0 -5.008337 1.402374 0.000512 5 1 0 -0.811219 -0.740711 -0.002382 6 1 0 -3.097764 -1.810163 0.894786 7 6 0 -1.381219 0.188235 -0.000625 8 6 0 -2.833055 2.558666 0.003611 9 1 0 -5.369531 1.986300 0.870808 10 6 0 -1.443428 2.600724 0.002894 11 6 0 -0.709488 1.406036 0.000666 12 1 0 -3.400256 3.488963 0.004936 13 1 0 -0.923280 3.557268 0.003850 14 1 0 0.378131 1.435053 -0.000131 15 1 0 -3.117309 -1.798653 -0.912092 16 1 0 -5.367501 1.962078 -0.886451 17 16 0 -5.993147 -0.201081 0.025663 18 8 0 -4.832543 -1.264152 0.018125 19 8 0 -7.312067 0.359777 -0.017108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499351 0.000000 3 C 2.561452 1.400995 0.000000 4 C 3.083948 2.554188 1.481873 0.000000 5 H 2.638454 2.164395 3.414554 4.712602 0.000000 6 H 1.110349 2.164568 3.290136 3.843229 2.678978 7 C 2.470867 1.409516 2.430536 3.824934 1.089882 8 C 3.832604 2.422357 1.414211 2.463508 3.869592 9 H 3.870230 3.291503 2.139770 1.108534 5.383053 10 C 4.304227 2.807868 2.443128 3.760934 3.400721 11 C 3.770115 2.436983 2.819988 4.298850 2.149158 12 H 4.720187 3.407399 2.165564 2.634350 4.959164 13 H 5.392772 3.896688 3.429248 4.618579 4.299444 14 H 4.627210 3.423662 3.907993 5.386566 2.479618 15 H 1.110123 2.164527 3.282679 3.828238 2.695342 16 H 3.851766 3.280669 2.139000 1.108589 5.370879 17 S 2.786987 3.221215 2.900221 1.881901 5.210025 18 O 1.429385 2.477000 2.901066 2.672372 4.055299 19 O 4.219834 4.527807 3.905459 2.528733 6.593353 6 7 8 9 10 6 H 0.000000 7 C 2.782424 0.000000 8 C 4.466647 2.779711 0.000000 9 H 4.424323 4.460837 2.741049 0.000000 10 C 4.794604 2.413293 1.390264 4.067564 0.000000 11 C 4.104540 1.390778 2.416217 4.775967 1.402124 12 H 5.381829 3.869283 1.089574 2.624077 2.148988 13 H 5.859306 3.400016 2.155098 4.794654 1.088821 14 H 4.838817 2.156355 3.402093 5.839352 2.162608 15 H 1.807021 2.791506 4.461563 4.751538 4.795164 16 H 4.749139 4.452151 2.751643 1.757427 4.073960 17 S 3.424583 4.628405 4.195578 2.426479 5.343273 18 O 2.018941 3.744518 4.314174 3.403066 5.140389 19 O 4.827064 5.933351 4.989699 2.684663 6.281972 11 12 13 14 15 11 C 0.000000 12 H 3.402769 0.000000 13 H 2.161831 2.477918 0.000000 14 H 1.088006 4.300556 2.489474 0.000000 15 H 4.111054 5.374001 5.859915 4.848364 0.000000 16 H 4.774227 2.644995 4.805035 5.837431 4.382593 17 S 5.522726 4.509982 6.311039 6.578053 3.420828 18 O 4.912208 4.964245 6.207143 5.868318 2.023122 19 O 6.684985 5.009447 7.144298 7.765027 4.801646 16 17 18 19 16 H 0.000000 17 S 2.429535 0.000000 18 O 3.393081 1.573906 0.000000 19 O 2.665420 1.433855 2.964190 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143964 1.833023 -0.010183 2 6 0 -0.890729 0.747926 -0.004810 3 6 0 -0.591152 -0.620658 -0.000855 4 6 0 0.779135 -1.184799 -0.003521 5 1 0 -2.463749 2.234602 -0.007802 6 1 0 0.049700 2.482330 0.885580 7 6 0 -2.235943 1.168798 -0.004562 8 6 0 -1.657147 -1.549974 0.003460 9 1 0 0.926230 -1.854260 0.867704 10 6 0 -2.981340 -1.126479 0.003810 11 6 0 -3.275144 0.244511 -0.000325 12 1 0 -1.432432 -2.616119 0.006273 13 1 0 -3.790551 -1.854969 0.007074 14 1 0 -4.310249 0.579644 -0.000295 15 1 0 0.061867 2.461931 -0.921285 16 1 0 0.930030 -1.833696 -0.889599 17 16 0 2.242083 -0.001211 0.017681 18 8 0 1.502136 1.387882 0.008804 19 8 0 3.298608 -0.969654 -0.024883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3654596 0.6595882 0.5191884 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6264482920 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000012 0.000251 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.449090126509E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9987 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 0.000673202 -0.000393903 -0.000592012 2 6 -0.000511435 -0.000384845 -0.000025128 3 6 -0.000541977 -0.000411736 -0.000025749 4 6 -0.000812998 -0.001499097 -0.000083964 5 1 0.000061028 0.000113556 0.000000811 6 1 -0.000261279 0.000175262 -0.000294356 7 6 0.000018724 -0.000261768 0.000039524 8 6 -0.000345586 0.000128119 0.000053224 9 1 0.000161060 -0.000147012 -0.000664632 10 6 0.000327319 -0.000133153 -0.000001678 11 6 0.000050749 0.000334367 -0.000000889 12 1 0.000186578 0.000037923 0.000001022 13 1 -0.000118126 0.000025986 0.000000113 14 1 -0.000037099 -0.000103143 -0.000000531 15 1 -0.000252007 0.000249418 0.000283475 16 1 0.000145370 -0.000141570 0.000653555 17 16 -0.000299675 0.001336750 0.001881603 18 8 0.001354067 0.000792837 -0.000055238 19 8 0.000202086 0.000282009 -0.001169151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001881603 RMS 0.000529732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001977441 RMS 0.000315616 Search for a local minimum. Step number 18 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.97D-05 DEPred=-8.24D-06 R= 2.39D+00 TightC=F SS= 1.41D+00 RLast= 4.36D-02 DXNew= 1.8346D+00 1.3085D-01 Trust test= 2.39D+00 RLast= 4.36D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.16977 0.00042 0.01815 0.01820 0.01842 Eigenvalues --- 0.02016 0.02019 0.02123 0.02154 0.02201 Eigenvalues --- 0.02290 0.02575 0.04407 0.05482 0.06503 Eigenvalues --- 0.07282 0.07911 0.10712 0.12056 0.12454 Eigenvalues --- 0.12634 0.13194 0.15749 0.16000 0.16020 Eigenvalues --- 0.16122 0.17772 0.22001 0.22376 0.22993 Eigenvalues --- 0.24607 0.25243 0.25885 0.33567 0.33650 Eigenvalues --- 0.33690 0.33737 0.34117 0.37229 0.37230 Eigenvalues --- 0.37444 0.39761 0.39915 0.40747 0.43120 Eigenvalues --- 0.44577 0.46656 0.48051 0.48483 0.52837 Eigenvalues --- 0.62070 Use linear search instead of GDIIS. RFO step: Lambda=-1.69812290D-01 EMin=-1.69767703D-01 I= 1 Eig= -1.70D-01 Dot1= 1.65D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.65D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.98D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06904013 RMS(Int)= 0.01102872 Iteration 2 RMS(Cart)= 0.01015026 RMS(Int)= 0.00388797 Iteration 3 RMS(Cart)= 0.00046578 RMS(Int)= 0.00386901 Iteration 4 RMS(Cart)= 0.00001172 RMS(Int)= 0.00386898 Iteration 5 RMS(Cart)= 0.00000084 RMS(Int)= 0.00386898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83336 -0.00082 0.00000 -0.09160 -0.09111 2.74225 R2 2.09826 -0.00040 0.00000 -0.08566 -0.08566 2.01260 R3 2.09783 -0.00042 0.00000 -0.08771 -0.08771 2.01011 R4 2.70115 -0.00042 0.00000 -0.04804 -0.04666 2.65449 R5 2.64750 -0.00006 0.00000 0.01199 0.01107 2.65857 R6 2.66360 0.00014 0.00000 0.00736 0.00733 2.67093 R7 2.80033 -0.00033 0.00000 -0.05542 -0.05672 2.74361 R8 2.67247 0.00017 0.00000 0.02727 0.02717 2.69964 R9 2.09483 -0.00065 0.00000 -0.13009 -0.13009 1.96474 R10 2.09493 -0.00064 0.00000 -0.12883 -0.12883 1.96610 R11 3.55628 -0.00198 0.00000 -0.17470 -0.17550 3.38078 R12 2.05958 -0.00006 0.00000 -0.01141 -0.01141 2.04817 R13 2.62819 0.00012 0.00000 0.02394 0.02404 2.65223 R14 2.62722 0.00016 0.00000 0.02719 0.02722 2.65444 R15 2.05900 -0.00006 0.00000 -0.01072 -0.01072 2.04828 R16 2.64963 -0.00014 0.00000 -0.02711 -0.02697 2.62266 R17 2.05757 -0.00003 0.00000 -0.00161 -0.00161 2.05596 R18 2.05603 -0.00004 0.00000 -0.00534 -0.00534 2.05069 R19 2.97425 0.00056 0.00000 0.00984 0.01097 2.98523 R20 2.70959 -0.00004 0.00000 0.02659 0.02659 2.73618 A1 1.94092 0.00025 0.00000 0.05826 0.05499 1.99591 A2 1.94111 0.00020 0.00000 0.05038 0.04596 1.98707 A3 2.01561 -0.00063 0.00000 -0.14971 -0.14818 1.86743 A4 1.90132 0.00000 0.00000 0.03407 0.03051 1.93183 A5 1.82561 0.00005 0.00000 -0.00221 -0.00037 1.82523 A6 1.83133 0.00013 0.00000 0.01058 0.00916 1.84049 A7 2.16448 -0.00020 0.00000 -0.06249 -0.06312 2.10136 A8 2.02920 0.00010 0.00000 0.03998 0.04065 2.06985 A9 2.08951 0.00010 0.00000 0.02251 0.02247 2.11198 A10 2.17683 0.00033 0.00000 0.10027 0.09785 2.27468 A11 2.07231 -0.00012 0.00000 -0.03771 -0.03690 2.03541 A12 2.03404 -0.00021 0.00000 -0.06257 -0.06094 1.97310 A13 1.92964 -0.00004 0.00000 0.01796 0.01497 1.94461 A14 1.92851 -0.00008 0.00000 0.01499 0.01921 1.94772 A15 2.07076 0.00023 0.00000 0.01044 0.00648 2.07723 A16 1.83032 -0.00014 0.00000 -0.09187 -0.09199 1.73833 A17 1.84192 -0.00005 0.00000 0.01057 0.01332 1.85524 A18 1.84557 0.00004 0.00000 0.02356 0.02235 1.86792 A19 2.08458 0.00013 0.00000 0.02997 0.03008 2.11467 A20 2.11143 -0.00002 0.00000 0.00196 0.00173 2.11317 A21 2.08717 -0.00010 0.00000 -0.03193 -0.03182 2.05535 A22 2.11505 0.00003 0.00000 0.01552 0.01515 2.13020 A23 2.08007 0.00017 0.00000 0.05297 0.05316 2.13323 A24 2.08806 -0.00020 0.00000 -0.06849 -0.06831 2.01975 A25 2.09143 0.00004 0.00000 0.00794 0.00781 2.09925 A26 2.09911 -0.00014 0.00000 -0.05027 -0.05021 2.04890 A27 2.09264 0.00010 0.00000 0.04233 0.04239 2.13504 A28 2.08663 -0.00002 0.00000 -0.01021 -0.01026 2.07637 A29 2.10153 -0.00009 0.00000 -0.03601 -0.03598 2.06555 A30 2.09502 0.00012 0.00000 0.04622 0.04624 2.14126 A31 1.76150 -0.00057 0.00000 -0.15344 -0.14969 1.61181 A32 1.71902 -0.00006 0.00000 0.00382 0.00931 1.72833 A33 2.80038 0.00060 0.00000 0.14231 0.13077 2.93115 A34 2.37696 0.00085 0.00000 0.25444 0.25602 2.63298 D1 -2.09199 0.00013 0.00000 0.05157 0.05451 -2.03747 D2 1.05019 0.00014 0.00000 0.05432 0.05617 1.10636 D3 2.06879 -0.00019 0.00000 -0.06742 -0.06787 2.00092 D4 -1.07222 -0.00018 0.00000 -0.06467 -0.06622 -1.13843 D5 -0.01544 -0.00006 0.00000 -0.01300 -0.00976 -0.02519 D6 3.12674 -0.00005 0.00000 -0.01025 -0.00810 3.11864 D7 0.01600 0.00002 0.00000 0.00268 0.00048 0.01649 D8 2.15517 -0.00001 0.00000 -0.01701 -0.01506 2.14011 D9 -2.12760 0.00007 0.00000 0.02431 0.02273 -2.10487 D10 -0.00173 0.00001 0.00000 0.00224 0.00270 0.00097 D11 -3.14111 0.00002 0.00000 0.00390 0.00234 -3.13877 D12 3.13926 0.00000 0.00000 -0.00060 0.00101 3.14027 D13 -0.00012 0.00001 0.00000 0.00106 0.00064 0.00053 D14 -0.00040 -0.00001 0.00000 -0.00229 -0.00151 -0.00191 D15 3.14113 -0.00001 0.00000 -0.00305 -0.00221 3.13893 D16 -3.14143 0.00000 0.00000 0.00037 0.00018 -3.14125 D17 0.00010 0.00000 0.00000 -0.00039 -0.00051 -0.00041 D18 2.14886 0.00017 0.00000 0.05968 0.05576 2.20462 D19 -2.11592 -0.00007 0.00000 -0.03302 -0.03649 -2.15241 D20 0.01850 0.00009 0.00000 0.02107 0.01817 0.03667 D21 -0.99490 0.00017 0.00000 0.05808 0.05613 -0.93877 D22 1.02351 -0.00008 0.00000 -0.03462 -0.03612 0.98739 D23 -3.12526 0.00008 0.00000 0.01947 0.01854 -3.10672 D24 0.00001 -0.00001 0.00000 -0.00104 -0.00035 -0.00034 D25 3.14130 0.00000 0.00000 -0.00051 0.00016 3.14146 D26 -3.13955 0.00000 0.00000 0.00028 -0.00084 -3.14040 D27 0.00174 0.00000 0.00000 0.00081 -0.00034 0.00140 D28 -0.01612 -0.00010 0.00000 -0.02476 -0.01931 -0.03543 D29 -3.11809 0.00016 0.00000 0.02987 0.01104 -3.10705 D30 -2.19001 -0.00018 0.00000 -0.06540 -0.05628 -2.24629 D31 0.99121 0.00008 0.00000 -0.01077 -0.02593 0.96528 D32 2.15937 -0.00001 0.00000 0.02320 0.03208 2.19145 D33 -0.94260 0.00025 0.00000 0.07783 0.06243 -0.88017 D34 0.00004 0.00000 0.00000 -0.00033 0.00004 0.00008 D35 -3.14146 0.00000 0.00000 0.00022 0.00027 -3.14119 D36 3.14157 -0.00001 0.00000 -0.00109 -0.00063 3.14094 D37 0.00007 0.00000 0.00000 -0.00054 -0.00040 -0.00033 D38 0.00013 0.00000 0.00000 0.00033 -0.00011 0.00002 D39 3.14150 0.00000 0.00000 0.00037 0.00015 -3.14153 D40 -3.14116 0.00000 0.00000 -0.00023 -0.00060 3.14142 D41 0.00021 0.00000 0.00000 -0.00019 -0.00034 -0.00013 D42 -0.00015 0.00000 0.00000 0.00036 0.00027 0.00011 D43 3.14135 0.00000 0.00000 -0.00020 0.00001 3.14136 D44 -3.14153 0.00000 0.00000 0.00034 0.00001 -3.14152 D45 -0.00003 0.00000 0.00000 -0.00022 -0.00024 -0.00027 D46 -0.00075 0.00005 0.00000 0.01506 0.01474 0.01399 D47 3.02350 -0.00092 0.00000 -0.19458 -0.20480 2.81869 Item Value Threshold Converged? Maximum Force 0.001977 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.378099 0.001800 NO RMS Displacement 0.075672 0.001200 NO Predicted change in Energy=-3.167332D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.353090 -1.246860 -0.006480 2 6 0 -2.751688 0.073778 -0.000610 3 6 0 -3.560979 1.224551 0.000696 4 6 0 -5.006829 1.356450 -0.001947 5 1 0 -0.716063 -0.709806 -0.000367 6 1 0 -3.140330 -1.830238 0.858780 7 6 0 -1.341928 0.175071 0.000954 8 6 0 -2.884519 2.482831 0.002980 9 1 0 -5.334461 1.959772 0.778837 10 6 0 -1.482923 2.575651 0.004294 11 6 0 -0.705502 1.425980 0.003363 12 1 0 -3.418460 3.426095 0.003997 13 1 0 -1.047282 3.572589 0.006078 14 1 0 0.379363 1.452150 0.004106 15 1 0 -3.159630 -1.803640 -0.891941 16 1 0 -5.338235 1.922580 -0.809491 17 16 0 -6.013175 -0.121808 0.049518 18 8 0 -4.745508 -1.064071 0.023954 19 8 0 -7.322616 0.492311 -0.019083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451138 0.000000 3 C 2.480150 1.406853 0.000000 4 C 3.084169 2.594400 1.451856 0.000000 5 H 2.691167 2.181233 3.440246 4.762362 0.000000 6 H 1.065022 2.124822 3.200780 3.792051 2.805454 7 C 2.463070 1.413395 2.454709 3.850605 1.083844 8 C 3.759021 2.412715 1.428590 2.402697 3.859423 9 H 3.850330 3.291690 2.071543 1.039694 5.391049 10 C 4.255494 2.805202 2.478669 3.728860 3.373770 11 C 3.762166 2.452620 2.862574 4.301892 2.135815 12 H 4.673424 3.417988 2.206154 2.608904 4.940511 13 H 5.342658 3.891880 3.439765 4.537548 4.295190 14 H 4.606080 3.421025 3.946911 5.387045 2.423639 15 H 1.063707 2.117920 3.182424 3.767015 2.821772 16 H 3.825045 3.280637 2.074194 1.040413 5.380391 17 S 2.888759 3.267730 2.797915 1.789030 5.329881 18 O 1.404694 2.295783 2.577099 2.434724 4.045062 19 O 4.333822 4.590086 3.832294 2.471822 6.715056 6 7 8 9 10 6 H 0.000000 7 C 2.826903 0.000000 8 C 4.404588 2.775850 0.000000 9 H 4.380043 4.441911 2.622547 0.000000 10 C 4.784245 2.404719 1.404667 3.976627 0.000000 11 C 4.154887 1.403502 2.421786 4.723722 1.387850 12 H 5.332640 3.857609 1.083901 2.534076 2.114133 13 H 5.856491 3.410274 2.136124 4.645238 1.087967 14 H 4.888023 2.143311 3.422752 5.788408 2.174940 15 H 1.751030 2.831360 4.387528 4.656679 4.774178 16 H 4.658063 4.436335 2.644751 1.588767 3.994017 17 S 3.439023 4.680923 4.071215 2.307712 5.272714 18 O 1.964826 3.622203 4.005524 3.171804 4.887987 19 O 4.863784 5.989129 4.864089 2.596706 6.200231 11 12 13 14 15 11 C 0.000000 12 H 3.370549 0.000000 13 H 2.173649 2.375700 0.000000 14 H 1.085181 4.280177 2.555696 0.000000 15 H 4.153885 5.312234 5.845707 4.891578 0.000000 16 H 4.729646 2.570575 4.669042 5.794322 4.317155 17 S 5.528939 4.395706 6.189551 6.583612 3.443490 18 O 4.745780 4.682205 5.930920 5.709296 1.975053 19 O 6.682697 4.883652 6.990605 7.761592 4.833603 16 17 18 19 16 H 0.000000 17 S 2.317965 0.000000 18 O 3.156903 1.579713 0.000000 19 O 2.570639 1.447924 3.010924 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025304 1.887148 -0.019783 2 6 0 -0.932928 0.797438 -0.008513 3 6 0 -0.491785 -0.538458 -0.005678 4 6 0 0.853810 -1.083644 -0.011368 5 1 0 -2.654181 2.137235 -0.005775 6 1 0 -0.006572 2.509037 0.844225 7 6 0 -2.311551 1.108976 -0.003286 8 6 0 -1.503798 -1.546744 0.001998 9 1 0 0.995035 -1.754309 0.770442 10 6 0 -2.872153 -1.229462 0.006930 11 6 0 -3.283112 0.096145 0.004396 12 1 0 -1.266068 -2.604250 0.004576 13 1 0 -3.577958 -2.057398 0.012745 14 1 0 -4.329015 0.385443 0.007802 15 1 0 -0.001321 2.474162 -0.906450 16 1 0 1.004420 -1.723276 -0.817995 17 16 0 2.245464 0.039716 0.033258 18 8 0 1.305118 1.308810 0.007884 19 8 0 3.320573 -0.927621 -0.036617 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4272202 0.6726214 0.5298587 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 340.6387385698 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.000146 -0.000010 -0.017723 Ang= -2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177834637021E-01 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 0.9995 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 -0.016051753 0.003355323 -0.000876555 2 6 0.028628599 0.033794432 0.000100749 3 6 0.046348497 0.025392462 -0.000074917 4 6 0.003761892 -0.008315757 0.000552908 5 1 -0.001869586 -0.003841624 0.000015230 6 1 0.007694504 -0.014353093 0.019284074 7 6 -0.003343063 0.011309810 0.000056350 8 6 0.012552224 -0.008155068 0.000094654 9 1 -0.010606399 0.025572770 0.036679557 10 6 -0.014451053 0.004935066 0.000008438 11 6 -0.002355439 -0.014629185 -0.000021178 12 1 -0.006139438 -0.000988864 -0.000036430 13 1 0.003801712 -0.000922016 -0.000009723 14 1 0.001076001 0.003397001 0.000008620 15 1 0.006710760 -0.014399354 -0.020291425 16 1 -0.010485141 0.022826962 -0.037602134 17 16 -0.003262945 -0.022888575 0.001176567 18 8 -0.046710988 -0.034977132 0.001909843 19 8 0.004701616 -0.007113158 -0.000974627 ------------------------------------------------------------------- Cartesian Forces: Max 0.046710988 RMS 0.016482471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051791404 RMS 0.012537304 Search for a local minimum. Step number 19 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 5 6 7 8 9 10 11 12 13 14 15 16 17 19 18 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96967. Iteration 1 RMS(Cart)= 0.06987824 RMS(Int)= 0.00856808 Iteration 2 RMS(Cart)= 0.00831564 RMS(Int)= 0.00022670 Iteration 3 RMS(Cart)= 0.00014083 RMS(Int)= 0.00010963 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00010963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74225 0.05179 0.08835 0.00000 0.08834 2.83060 R2 2.01260 0.02507 0.08306 0.00000 0.08306 2.09566 R3 2.01011 0.02565 0.08505 0.00000 0.08505 2.09517 R4 2.65449 0.02404 0.04525 0.00000 0.04521 2.69969 R5 2.65857 0.00227 -0.01073 0.00000 -0.01070 2.64787 R6 2.67093 -0.00847 -0.00711 0.00000 -0.00711 2.66382 R7 2.74361 0.03520 0.05500 0.00000 0.05504 2.79865 R8 2.69964 -0.01025 -0.02635 0.00000 -0.02635 2.67330 R9 1.96474 0.04573 0.12614 0.00000 0.12614 2.09088 R10 1.96610 0.04495 0.12493 0.00000 0.12493 2.09102 R11 3.38078 0.04881 0.17018 0.00000 0.17019 3.55096 R12 2.04817 0.00206 0.01106 0.00000 0.01106 2.05923 R13 2.65223 -0.00677 -0.02331 0.00000 -0.02332 2.62892 R14 2.65444 -0.00860 -0.02639 0.00000 -0.02639 2.62804 R15 2.04828 0.00216 0.01039 0.00000 0.01039 2.05867 R16 2.62266 0.00563 0.02616 0.00000 0.02615 2.64881 R17 2.05596 0.00068 0.00157 0.00000 0.00157 2.05752 R18 2.05069 0.00116 0.00518 0.00000 0.00518 2.05587 R19 2.98523 -0.00633 -0.01064 0.00000 -0.01068 2.97455 R20 2.73618 -0.00722 -0.02578 0.00000 -0.02578 2.71040 A1 1.99591 -0.00527 -0.05332 0.00000 -0.05324 1.94267 A2 1.98707 -0.00378 -0.04457 0.00000 -0.04444 1.94263 A3 1.86743 0.01953 0.14369 0.00000 0.14365 2.01108 A4 1.93183 0.00017 -0.02958 0.00000 -0.02948 1.90235 A5 1.82523 -0.00495 0.00036 0.00000 0.00032 1.82555 A6 1.84049 -0.00478 -0.00888 0.00000 -0.00884 1.83165 A7 2.10136 0.00666 0.06120 0.00000 0.06124 2.16259 A8 2.06985 -0.00276 -0.03942 0.00000 -0.03944 2.03041 A9 2.11198 -0.00390 -0.02179 0.00000 -0.02179 2.09019 A10 2.27468 -0.01536 -0.09488 0.00000 -0.09480 2.17987 A11 2.03541 0.00532 0.03578 0.00000 0.03576 2.07117 A12 1.97310 0.01004 0.05909 0.00000 0.05904 2.03214 A13 1.94461 -0.00134 -0.01452 0.00000 -0.01442 1.93019 A14 1.94772 -0.00313 -0.01862 0.00000 -0.01874 1.92898 A15 2.07723 -0.00128 -0.00628 0.00000 -0.00619 2.07104 A16 1.73833 0.00253 0.08920 0.00000 0.08920 1.82753 A17 1.85524 0.00193 -0.01292 0.00000 -0.01299 1.84225 A18 1.86792 0.00221 -0.02167 0.00000 -0.02162 1.84629 A19 2.11467 -0.00415 -0.02917 0.00000 -0.02918 2.08549 A20 2.11317 0.00063 -0.00168 0.00000 -0.00167 2.11149 A21 2.05535 0.00352 0.03085 0.00000 0.03085 2.08620 A22 2.13020 -0.00155 -0.01469 0.00000 -0.01468 2.11552 A23 2.13323 -0.00519 -0.05154 0.00000 -0.05155 2.08168 A24 2.01975 0.00675 0.06624 0.00000 0.06623 2.08598 A25 2.09925 -0.00151 -0.00758 0.00000 -0.00757 2.09168 A26 2.04890 0.00471 0.04868 0.00000 0.04868 2.09758 A27 2.13504 -0.00321 -0.04111 0.00000 -0.04111 2.09393 A28 2.07637 0.00102 0.00995 0.00000 0.00995 2.08632 A29 2.06555 0.00295 0.03489 0.00000 0.03489 2.10044 A30 2.14126 -0.00396 -0.04484 0.00000 -0.04484 2.09642 A31 1.61181 0.02306 0.14515 0.00000 0.14509 1.75690 A32 1.72833 -0.00738 -0.00903 0.00000 -0.00905 1.71928 A33 2.93115 -0.01633 -0.12680 0.00000 -0.12665 2.80450 A34 2.63298 -0.03262 -0.24825 0.00000 -0.24835 2.38464 D1 -2.03747 -0.00435 -0.05286 0.00000 -0.05294 -2.09042 D2 1.10636 -0.00422 -0.05447 0.00000 -0.05453 1.05183 D3 2.00092 0.00382 0.06581 0.00000 0.06584 2.06676 D4 -1.13843 0.00395 0.06421 0.00000 0.06426 -1.07417 D5 -0.02519 -0.00075 0.00946 0.00000 0.00937 -0.01582 D6 3.11864 -0.00062 0.00785 0.00000 0.00779 3.12643 D7 0.01649 0.00113 -0.00047 0.00000 -0.00039 0.01610 D8 2.14011 0.00211 0.01460 0.00000 0.01455 2.15466 D9 -2.10487 -0.00194 -0.02204 0.00000 -0.02199 -2.12686 D10 0.00097 -0.00031 -0.00262 0.00000 -0.00264 -0.00167 D11 -3.13877 0.00019 -0.00226 0.00000 -0.00223 -3.14100 D12 3.14027 -0.00043 -0.00098 0.00000 -0.00103 3.13924 D13 0.00053 0.00006 -0.00062 0.00000 -0.00061 -0.00009 D14 -0.00191 -0.00010 0.00147 0.00000 0.00145 -0.00046 D15 3.13893 -0.00008 0.00214 0.00000 0.00212 3.14105 D16 -3.14125 0.00001 -0.00018 0.00000 -0.00018 -3.14142 D17 -0.00041 0.00004 0.00049 0.00000 0.00050 0.00008 D18 2.20462 0.00068 -0.05407 0.00000 -0.05396 2.15067 D19 -2.15241 0.00123 0.03539 0.00000 0.03549 -2.11692 D20 0.03667 0.00027 -0.01762 0.00000 -0.01754 0.01914 D21 -0.93877 0.00020 -0.05443 0.00000 -0.05438 -0.99315 D22 0.98739 0.00075 0.03503 0.00000 0.03507 1.02245 D23 -3.10672 -0.00021 -0.01798 0.00000 -0.01796 -3.12467 D24 -0.00034 -0.00012 0.00033 0.00000 0.00031 -0.00002 D25 3.14146 -0.00016 -0.00015 0.00000 -0.00017 3.14128 D26 -3.14040 0.00031 0.00082 0.00000 0.00086 -3.13954 D27 0.00140 0.00028 0.00033 0.00000 0.00037 0.00177 D28 -0.03543 -0.00060 0.01872 0.00000 0.01858 -0.01685 D29 -3.10705 0.00401 -0.01071 0.00000 -0.01018 -3.11723 D30 -2.24629 0.00049 0.05457 0.00000 0.05432 -2.19196 D31 0.96528 0.00510 0.02514 0.00000 0.02557 0.99085 D32 2.19145 -0.00397 -0.03111 0.00000 -0.03135 2.16009 D33 -0.88017 0.00064 -0.06054 0.00000 -0.06011 -0.94028 D34 0.00008 -0.00007 -0.00004 0.00000 -0.00005 0.00003 D35 -3.14119 -0.00002 -0.00026 0.00000 -0.00027 -3.14145 D36 3.14094 -0.00005 0.00061 0.00000 0.00060 3.14154 D37 -0.00033 0.00000 0.00038 0.00000 0.00038 0.00005 D38 0.00002 0.00009 0.00010 0.00000 0.00012 0.00014 D39 -3.14153 0.00003 -0.00015 0.00000 -0.00014 3.14151 D40 3.14142 0.00012 0.00058 0.00000 0.00059 -3.14117 D41 -0.00013 0.00006 0.00033 0.00000 0.00034 0.00021 D42 0.00011 0.00001 -0.00026 0.00000 -0.00026 -0.00014 D43 3.14136 -0.00004 -0.00001 0.00000 -0.00002 3.14134 D44 -3.14152 0.00008 -0.00001 0.00000 0.00000 -3.14152 D45 -0.00027 0.00003 0.00024 0.00000 0.00024 -0.00003 D46 0.01399 -0.00083 -0.01429 0.00000 -0.01431 -0.00031 D47 2.81869 0.00250 0.19859 0.00000 0.19905 3.01775 Item Value Threshold Converged? Maximum Force 0.051791 0.000450 NO RMS Force 0.012537 0.000300 NO Maximum Displacement 0.366705 0.001800 NO RMS Displacement 0.073344 0.001200 NO Predicted change in Energy=-9.654896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.401980 -1.231824 -0.002064 2 6 0 -2.788548 0.134689 0.000232 3 6 0 -3.529346 1.324039 0.002331 4 6 0 -5.008325 1.401045 0.000550 5 1 0 -0.808148 -0.739868 -0.002414 6 1 0 -3.098902 -1.811078 0.893722 7 6 0 -1.379913 0.187777 -0.000620 8 6 0 -2.834594 2.556333 0.003655 9 1 0 -5.368601 1.985762 0.868034 10 6 0 -1.444578 2.599939 0.002935 11 6 0 -0.709260 1.406611 0.000694 12 1 0 -3.400800 3.487034 0.004997 13 1 0 -0.926959 3.557824 0.003902 14 1 0 0.378275 1.435564 -0.000111 15 1 0 -3.118574 -1.799067 -0.911551 16 1 0 -5.366548 1.961017 -0.884040 17 16 0 -5.994143 -0.198474 0.026623 18 8 0 -4.830206 -1.258123 0.018448 19 8 0 -7.312707 0.364189 -0.017686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497887 0.000000 3 C 2.559039 1.401192 0.000000 4 C 3.084210 2.555596 1.480984 0.000000 5 H 2.640074 2.164911 3.415356 4.714341 0.000000 6 H 1.108975 2.163482 3.287677 3.842055 2.682929 7 C 2.470632 1.409634 2.431288 3.825885 1.089699 8 C 3.830417 2.422083 1.414649 2.461668 3.869297 9 H 3.870082 3.291842 2.137797 1.106446 5.383723 10 C 4.302773 2.807795 2.444213 3.760006 3.399909 11 C 3.769893 2.437462 2.821295 4.299069 2.148757 12 H 4.718864 3.407798 2.166813 2.633535 4.958689 13 H 5.391335 3.896585 3.429609 4.616195 4.299338 14 H 4.626586 3.423600 3.909213 5.386711 2.477924 15 H 1.108715 2.163257 3.279894 3.826722 2.699352 16 H 3.851187 3.280777 2.136985 1.106522 5.371318 17 S 2.790688 3.222970 2.897215 1.879089 5.214259 18 O 1.428615 2.471564 2.891376 2.665186 4.055364 19 O 4.223894 4.530012 3.903272 2.526970 6.597610 6 7 8 9 10 6 H 0.000000 7 C 2.783916 0.000000 8 C 4.465015 2.779599 0.000000 9 H 4.423595 4.460599 2.737498 0.000000 10 C 4.794513 2.413031 1.390700 4.064919 0.000000 11 C 4.106264 1.391163 2.416385 4.774637 1.401689 12 H 5.380610 3.868994 1.089402 2.621238 2.147963 13 H 5.859542 3.400354 2.154543 4.790228 1.088795 14 H 4.840494 2.155968 3.402743 5.838063 2.163000 15 H 1.805421 2.792899 4.459568 4.749155 4.794768 16 H 4.746721 4.451748 2.748307 1.752250 4.071460 17 S 3.425606 4.630447 4.191925 2.422842 5.341368 18 O 2.017246 3.741057 4.304969 3.396241 5.132968 19 O 4.828934 5.935440 4.985925 2.682079 6.279644 11 12 13 14 15 11 C 0.000000 12 H 3.401848 0.000000 13 H 2.162203 2.474854 0.000000 14 H 1.087920 4.299995 2.491513 0.000000 15 H 4.112585 5.372390 5.859822 4.849898 0.000000 16 H 4.772887 2.642589 4.800852 5.836130 4.380910 17 S 5.523310 4.506536 6.307665 6.578640 3.422128 18 O 4.907476 4.955794 6.199104 5.863836 2.021683 19 O 6.685244 5.005566 7.139856 7.765265 4.803064 16 17 18 19 16 H 0.000000 17 S 2.426228 0.000000 18 O 3.386002 1.574061 0.000000 19 O 2.662323 1.434282 2.965806 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140060 1.835029 -0.010536 2 6 0 -0.892113 0.749555 -0.004937 3 6 0 -0.588012 -0.618233 -0.000911 4 6 0 0.781584 -1.181716 -0.003632 5 1 0 -2.470030 2.231787 -0.007934 6 1 0 0.047645 2.483575 0.884267 7 6 0 -2.238529 1.166967 -0.004632 8 6 0 -1.652352 -1.550108 0.003495 9 1 0 0.928595 -1.851369 0.864801 10 6 0 -2.978058 -1.129931 0.003899 11 6 0 -3.275669 0.239792 -0.000281 12 1 0 -1.427111 -2.615967 0.006355 13 1 0 -3.784236 -1.861738 0.007246 14 1 0 -4.311175 0.573405 -0.000218 15 1 0 0.059703 2.462614 -0.920991 16 1 0 0.932431 -1.830355 -0.887319 17 16 0 2.242403 0.000020 0.018377 18 8 0 1.496094 1.385878 0.008860 19 8 0 3.299439 -0.968428 -0.025739 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3669285 0.6599406 0.5194664 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7062986300 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000565 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 0.000142 0.000009 0.017158 Ang= 1.97 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) = -0.449340515516E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9987 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 0.000077106 -0.000067038 -0.000610233 2 6 0.000186797 0.000505654 -0.000024964 3 6 0.000799237 0.000325714 -0.000022485 4 6 -0.000737444 -0.001820253 -0.000069077 5 1 -0.000007888 -0.000003319 0.000001465 6 1 0.000017407 -0.000207667 0.000252574 7 6 -0.000073971 0.000104262 0.000040731 8 6 0.000026667 -0.000150148 0.000056379 9 1 -0.000140842 0.000495631 0.000394734 10 6 -0.000125478 0.000027035 -0.000000920 11 6 -0.000052783 -0.000115969 -0.000001681 12 1 -0.000001392 -0.000002398 0.000000402 13 1 -0.000003731 -0.000012420 -0.000000328 14 1 -0.000003571 0.000003629 -0.000000166 15 1 0.000001524 -0.000142900 -0.000284126 16 1 -0.000161973 0.000447311 -0.000418373 17 16 -0.000102634 0.000738188 0.001891972 18 8 -0.000070723 -0.000180252 -0.000014779 19 8 0.000373691 0.000054941 -0.001191125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891972 RMS 0.000461195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000884705 RMS 0.000191780 Search for a local minimum. Step number 20 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 6 7 8 9 10 11 12 13 14 15 16 17 19 18 20 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.01815 0.01820 0.01841 0.02015 Eigenvalues --- 0.02018 0.02123 0.02153 0.02201 0.02290 Eigenvalues --- 0.02569 0.04400 0.05491 0.06509 0.06647 Eigenvalues --- 0.07287 0.10254 0.12362 0.12413 0.12793 Eigenvalues --- 0.13204 0.14018 0.15818 0.16000 0.16027 Eigenvalues --- 0.16195 0.19563 0.21994 0.22297 0.22881 Eigenvalues --- 0.24649 0.25531 0.33506 0.33649 0.33682 Eigenvalues --- 0.33692 0.35329 0.37081 0.37229 0.37232 Eigenvalues --- 0.38532 0.39824 0.40058 0.41977 0.43150 Eigenvalues --- 0.46906 0.48371 0.48443 0.50051 0.60624 Eigenvalues --- 1.42132 RFO step: Lambda=-8.22079008D-04 EMin= 1.00055033D-04 Quartic linear search produced a step of 0.00678. Iteration 1 RMS(Cart)= 0.04596595 RMS(Int)= 0.05561328 Iteration 2 RMS(Cart)= 0.02000031 RMS(Int)= 0.02929046 Iteration 3 RMS(Cart)= 0.01637998 RMS(Int)= 0.01093522 Iteration 4 RMS(Cart)= 0.00603029 RMS(Int)= 0.00818150 Iteration 5 RMS(Cart)= 0.00039588 RMS(Int)= 0.00817557 Iteration 6 RMS(Cart)= 0.00001042 RMS(Int)= 0.00817556 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00817556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83060 0.00049 -0.00002 -0.00569 -0.01181 2.81878 R2 2.09566 0.00032 -0.00002 -0.00315 -0.00317 2.09249 R3 2.09517 0.00031 -0.00002 -0.00633 -0.00634 2.08882 R4 2.69969 0.00027 -0.00001 -0.00734 -0.00714 2.69255 R5 2.64787 -0.00011 0.00000 -0.00374 -0.01066 2.63721 R6 2.66382 -0.00014 0.00000 0.00401 0.00361 2.66744 R7 2.79865 0.00057 -0.00001 -0.00142 -0.00273 2.79592 R8 2.67330 -0.00019 0.00001 0.00880 0.00877 2.68206 R9 2.09088 0.00062 -0.00003 -0.01867 -0.01869 2.07219 R10 2.09102 0.00061 -0.00003 -0.01792 -0.01794 2.07308 R11 3.55096 -0.00080 -0.00004 0.01643 0.02243 3.57339 R12 2.05923 0.00000 0.00000 -0.00067 -0.00067 2.05856 R13 2.62892 -0.00011 0.00000 -0.00453 -0.00448 2.62443 R14 2.62804 -0.00013 0.00001 -0.00373 -0.00332 2.62472 R15 2.05867 0.00000 0.00000 0.00040 0.00040 2.05907 R16 2.64881 0.00002 -0.00001 -0.00825 -0.00780 2.64101 R17 2.05752 -0.00001 0.00000 -0.00073 -0.00073 2.05680 R18 2.05587 0.00000 0.00000 -0.00112 -0.00112 2.05475 R19 2.97455 0.00023 0.00000 0.02471 0.02996 3.00451 R20 2.71040 -0.00029 0.00001 0.00686 0.00686 2.71726 A1 1.94267 0.00007 0.00001 -0.00329 -0.00493 1.93774 A2 1.94263 0.00005 0.00001 -0.00463 -0.00185 1.94078 A3 2.01108 -0.00005 -0.00003 0.00886 0.00564 2.01672 A4 1.90235 0.00000 0.00001 -0.01522 -0.01540 1.88695 A5 1.82555 -0.00008 0.00000 -0.01329 -0.01287 1.81269 A6 1.83165 -0.00001 0.00000 0.02733 0.02879 1.86044 A7 2.16259 -0.00002 -0.00001 0.00183 -0.00609 2.15650 A8 2.03041 0.00004 0.00001 0.00014 0.00553 2.03593 A9 2.09019 -0.00001 0.00000 -0.00197 0.00055 2.09073 A10 2.17987 -0.00014 0.00002 0.00820 0.00535 2.18523 A11 2.07117 0.00007 -0.00001 -0.00428 -0.00408 2.06709 A12 2.03214 0.00007 -0.00001 -0.00395 -0.00140 2.03074 A13 1.93019 -0.00010 0.00000 0.01434 0.01404 1.94423 A14 1.92898 -0.00015 0.00000 0.00440 -0.00224 1.92674 A15 2.07104 0.00021 0.00000 -0.01381 -0.00191 2.06913 A16 1.82753 -0.00007 -0.00002 0.03721 0.03811 1.86565 A17 1.84225 0.00001 0.00000 -0.03317 -0.03825 1.80400 A18 1.84629 0.00008 0.00000 -0.00391 -0.00642 1.83988 A19 2.08549 0.00000 0.00001 -0.00431 -0.00362 2.08187 A20 2.11149 -0.00001 0.00000 0.00325 0.00187 2.11336 A21 2.08620 0.00001 -0.00001 0.00106 0.00175 2.08795 A22 2.11552 -0.00002 0.00000 0.00288 0.00222 2.11774 A23 2.08168 0.00001 0.00001 -0.00427 -0.00393 2.07775 A24 2.08598 0.00001 -0.00001 0.00139 0.00171 2.08769 A25 2.09168 -0.00002 0.00000 -0.00027 -0.00042 2.09125 A26 2.09758 0.00001 -0.00001 0.00466 0.00473 2.10231 A27 2.09393 0.00001 0.00001 -0.00439 -0.00431 2.08962 A28 2.08632 0.00000 0.00000 0.00038 -0.00013 2.08619 A29 2.10044 0.00000 -0.00001 0.00424 0.00449 2.10493 A30 2.09642 0.00000 0.00001 -0.00462 -0.00435 2.09207 A31 1.75690 0.00013 -0.00003 0.00919 -0.01682 1.74008 A32 1.71928 -0.00022 0.00000 0.01386 -0.04816 1.67112 A33 2.80450 0.00005 0.00003 -0.05511 -0.07737 2.72713 A34 2.38464 -0.00012 0.00005 -0.01764 -0.00103 2.38361 D1 -2.09042 0.00001 0.00001 -0.09242 -0.09158 -2.18200 D2 1.05183 0.00002 0.00001 -0.08639 -0.08556 0.96627 D3 2.06676 -0.00008 -0.00001 -0.06736 -0.06730 1.99946 D4 -1.07417 -0.00007 -0.00001 -0.06133 -0.06127 -1.13545 D5 -0.01582 -0.00007 0.00000 -0.10608 -0.10817 -0.12399 D6 3.12643 -0.00006 0.00000 -0.10005 -0.10214 3.02429 D7 0.01610 0.00004 0.00000 0.10352 0.10933 0.12543 D8 2.15466 0.00004 0.00000 0.09513 0.09724 2.25190 D9 -2.12686 0.00001 0.00001 0.08388 0.08628 -2.04058 D10 -0.00167 0.00000 0.00000 -0.00747 -0.00873 -0.01040 D11 -3.14100 0.00002 0.00000 0.00676 0.00717 -3.13383 D12 3.13924 -0.00001 0.00000 -0.01369 -0.01493 3.12431 D13 -0.00009 0.00001 0.00000 0.00054 0.00097 0.00088 D14 -0.00046 -0.00001 0.00000 -0.00498 -0.00509 -0.00555 D15 3.14105 -0.00001 0.00000 -0.00577 -0.00589 3.13516 D16 -3.14142 0.00000 0.00000 0.00078 0.00070 -3.14073 D17 0.00008 0.00000 0.00000 -0.00001 -0.00010 -0.00002 D18 2.15067 0.00018 0.00001 0.07997 0.08391 2.23457 D19 -2.11692 -0.00005 -0.00001 0.13657 0.13822 -1.97870 D20 0.01914 0.00009 0.00000 0.12413 0.12591 0.14505 D21 -0.99315 0.00017 0.00001 0.06602 0.06830 -0.92484 D22 1.02245 -0.00006 -0.00001 0.12263 0.12262 1.14507 D23 -3.12467 0.00008 0.00000 0.11019 0.11030 -3.01437 D24 -0.00002 -0.00001 0.00000 -0.00102 -0.00155 -0.00158 D25 3.14128 -0.00001 0.00000 -0.00262 -0.00314 3.13814 D26 -3.13954 0.00001 0.00000 0.01200 0.01293 -3.12661 D27 0.00177 0.00001 0.00000 0.01040 0.01135 0.01311 D28 -0.01685 -0.00010 0.00000 -0.11209 -0.11048 -0.12733 D29 -3.11723 0.00020 0.00001 0.15411 0.16423 -2.95299 D30 -2.19196 -0.00012 -0.00001 -0.09311 -0.09589 -2.28786 D31 0.99085 0.00018 0.00000 0.17310 0.17882 1.16967 D32 2.16009 -0.00008 0.00000 -0.11951 -0.12032 2.03977 D33 -0.94028 0.00021 0.00002 0.14669 0.15440 -0.78589 D34 0.00003 0.00000 0.00000 -0.00007 -0.00024 -0.00021 D35 -3.14145 0.00000 0.00000 0.00088 0.00087 -3.14058 D36 3.14154 0.00000 0.00000 -0.00086 -0.00104 3.14050 D37 0.00005 0.00000 0.00000 0.00009 0.00007 0.00013 D38 0.00014 0.00000 0.00000 0.00095 0.00124 0.00138 D39 3.14151 0.00000 0.00000 -0.00042 -0.00028 3.14123 D40 -3.14117 0.00000 0.00000 0.00255 0.00284 -3.13833 D41 0.00021 0.00000 0.00000 0.00119 0.00132 0.00152 D42 -0.00014 0.00000 0.00000 -0.00040 -0.00033 -0.00047 D43 3.14134 0.00000 0.00000 -0.00134 -0.00143 3.13991 D44 -3.14152 0.00000 0.00000 0.00097 0.00118 -3.14034 D45 -0.00003 0.00000 0.00000 0.00002 0.00008 0.00005 D46 -0.00031 0.00004 0.00000 0.00157 -0.00327 -0.00359 D47 3.01775 -0.00088 -0.00004 -0.78008 -0.75494 2.26280 Item Value Threshold Converged? Maximum Force 0.000885 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.331447 0.001800 NO RMS Displacement 0.061432 0.001200 NO Predicted change in Energy=-6.729065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.409999 -1.221440 -0.017367 2 6 0 -2.792888 0.136430 0.001063 3 6 0 -3.532481 1.319798 0.015217 4 6 0 -5.009635 1.402633 0.001511 5 1 0 -0.813303 -0.737790 -0.016443 6 1 0 -3.035628 -1.839364 0.821756 7 6 0 -1.382407 0.190997 -0.004560 8 6 0 -2.832284 2.554321 0.022487 9 1 0 -5.382222 2.038160 0.813739 10 6 0 -1.444018 2.597426 0.017666 11 6 0 -0.711795 1.407118 0.003751 12 1 0 -3.399869 3.484396 0.030255 13 1 0 -0.921730 3.552320 0.023023 14 1 0 0.375022 1.439992 -0.001614 15 1 0 -3.183978 -1.750422 -0.961247 16 1 0 -5.358816 1.848590 -0.937990 17 16 0 -6.006180 -0.191864 0.202017 18 8 0 -4.825819 -1.255169 0.139077 19 8 0 -7.275826 0.387255 -0.144703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491636 0.000000 3 C 2.544397 1.395550 0.000000 4 C 3.073264 2.552888 1.479538 0.000000 5 H 2.641354 2.164099 3.410074 4.710726 0.000000 6 H 1.107299 2.153189 3.298132 3.883304 2.618162 7 C 2.471087 1.411547 2.428457 3.824249 1.089342 8 C 3.819910 2.418306 1.419287 2.463267 3.862097 9 H 3.899409 3.313860 2.138977 1.096554 5.410187 10 C 4.295352 2.806461 2.448268 3.760508 3.394500 11 C 3.766971 2.438360 2.822061 4.297843 2.147403 12 H 4.706088 3.402668 2.168708 2.631713 4.951702 13 H 5.383484 3.894871 3.435148 4.618722 4.291661 14 H 4.627079 3.425629 3.909388 5.384788 2.480941 15 H 1.105358 2.153881 3.240553 3.768511 2.745575 16 H 3.751069 3.224484 2.126905 1.097027 5.310395 17 S 2.801484 3.236265 2.905031 1.890959 5.226063 18 O 1.424836 2.467470 2.884184 2.667700 4.048722 19 O 4.189121 4.492315 3.861067 2.487567 6.560974 6 7 8 9 10 6 H 0.000000 7 C 2.745597 0.000000 8 C 4.470419 2.772755 0.000000 9 H 4.532302 4.481087 2.719317 0.000000 10 C 4.781725 2.407320 1.388944 4.056595 0.000000 11 C 4.075411 1.388790 2.410995 4.781964 1.397561 12 H 5.394587 3.862362 1.089611 2.575883 2.147609 13 H 5.846093 3.392857 2.155509 4.776391 1.088410 14 H 4.802567 2.156051 3.395456 5.845380 2.156138 15 H 1.791373 2.816029 4.429699 4.726119 4.784299 16 H 4.700522 4.408030 2.793553 1.762112 4.098741 17 S 3.452899 4.644194 4.200879 2.395106 5.350463 18 O 2.003027 3.737528 4.301161 3.407457 5.127749 19 O 4.885811 5.898351 4.946634 2.688835 6.238686 11 12 13 14 15 11 C 0.000000 12 H 3.397282 0.000000 13 H 2.155536 2.479080 0.000000 14 H 1.087328 4.293065 2.478730 0.000000 15 H 4.124678 5.332260 5.848558 4.875051 0.000000 16 H 4.761993 2.729622 4.849121 5.824144 4.205157 17 S 5.534128 4.509684 6.316850 6.589702 3.427406 18 O 4.902171 4.950621 6.194137 5.859389 2.037555 19 O 6.644446 4.964468 7.100726 7.724261 4.688243 16 17 18 19 16 H 0.000000 17 S 2.425314 0.000000 18 O 3.328285 1.589916 0.000000 19 O 2.537663 1.437913 2.963212 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143144 1.825157 -0.081975 2 6 0 -0.888298 0.748558 -0.036831 3 6 0 -0.581851 -0.612580 -0.005975 4 6 0 0.784441 -1.179928 -0.025851 5 1 0 -2.467141 2.228448 -0.059293 6 1 0 0.003256 2.544397 0.748227 7 6 0 -2.237349 1.163913 -0.034242 8 6 0 -1.650995 -1.545459 0.026301 9 1 0 0.934323 -1.890989 0.795342 10 6 0 -2.975283 -1.126632 0.029378 11 6 0 -3.272477 0.238618 -0.001397 12 1 0 -1.423107 -2.610766 0.047267 13 1 0 -3.784041 -1.854603 0.053977 14 1 0 -4.308937 0.567299 -0.000594 15 1 0 0.094911 2.385244 -1.033706 16 1 0 0.956402 -1.730049 -0.959266 17 16 0 2.254541 -0.002470 0.141849 18 8 0 1.491936 1.390584 0.066567 19 8 0 3.257274 -0.974252 -0.201315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3603751 0.6616972 0.5218440 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 338.0317687655 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000091 0.000359 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.477399783452E-01 A.U. after 19 cycles NFock= 18 Conv=0.53D-08 -V/T= 0.9986 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 -0.000454407 -0.001459578 -0.003526910 2 6 0.003032263 0.001896050 -0.000357017 3 6 0.002315932 0.007552186 0.000143951 4 6 0.001441964 -0.012039139 0.002455225 5 1 0.000266317 -0.000191958 0.000008260 6 1 -0.000465129 -0.001715639 0.002300233 7 6 -0.000542827 -0.002032937 0.000269618 8 6 -0.002669662 -0.001092204 0.000507046 9 1 -0.000799864 0.005344292 0.002282888 10 6 -0.002505456 0.004021713 0.000028567 11 6 0.002804949 -0.003327454 -0.000060318 12 1 0.000035746 -0.000061830 0.000006158 13 1 -0.000330808 0.000742457 0.000005650 14 1 0.000674660 -0.000586938 -0.000003624 15 1 -0.001282138 -0.000689664 -0.002532836 16 1 -0.001876076 0.003782821 -0.003617780 17 16 0.008875536 0.009659685 0.008973843 18 8 -0.004869151 -0.003928444 0.000331366 19 8 -0.003651848 -0.005873419 -0.007214320 ------------------------------------------------------------------- Cartesian Forces: Max 0.012039139 RMS 0.003683221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010550718 RMS 0.002182928 Search for a local minimum. Step number 21 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 20 21 DE= -2.81D-03 DEPred=-6.73D-05 R= 4.17D+01 TightC=F SS= 1.41D+00 RLast= 9.24D-01 DXNew= 1.8346D+00 2.7726D+00 Trust test= 4.17D+01 RLast= 9.24D-01 DXMaxT set to 1.83D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- -0.07949 0.00315 0.01815 0.01822 0.01843 Eigenvalues --- 0.02016 0.02019 0.02124 0.02155 0.02202 Eigenvalues --- 0.02291 0.02655 0.04383 0.05501 0.06544 Eigenvalues --- 0.07017 0.07517 0.11516 0.12302 0.12634 Eigenvalues --- 0.13205 0.13886 0.15813 0.16000 0.16012 Eigenvalues --- 0.16185 0.19015 0.21977 0.22081 0.22827 Eigenvalues --- 0.24640 0.25168 0.33075 0.33645 0.33682 Eigenvalues --- 0.33687 0.34593 0.35808 0.37229 0.37231 Eigenvalues --- 0.37602 0.39705 0.39936 0.41566 0.42886 Eigenvalues --- 0.46781 0.48281 0.48432 0.49861 0.60420 Eigenvalues --- 1.34694 RFO step: Lambda=-8.43047720D-02 EMin=-7.94940932D-02 I= 1 Eig= -7.95D-02 Dot1= -1.21D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.21D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 9.86D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06244966 RMS(Int)= 0.01287990 Iteration 2 RMS(Cart)= 0.01911098 RMS(Int)= 0.00219116 Iteration 3 RMS(Cart)= 0.00068486 RMS(Int)= 0.00208936 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.00208936 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00208936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81878 0.00562 0.00000 0.07188 0.07189 2.89067 R2 2.09249 0.00254 0.00000 0.02651 0.02651 2.11900 R3 2.08882 0.00223 0.00000 0.02200 0.02200 2.11082 R4 2.69255 0.00001 0.00000 0.02238 0.02272 2.71527 R5 2.63721 0.00394 0.00000 0.05383 0.05389 2.69110 R6 2.66744 -0.00023 0.00000 -0.00491 -0.00490 2.66254 R7 2.79592 0.00101 0.00000 0.02670 0.02688 2.82280 R8 2.68206 -0.00260 0.00000 -0.03454 -0.03460 2.64747 R9 2.07219 0.00506 0.00000 0.06644 0.06644 2.13862 R10 2.07308 0.00523 0.00000 0.06951 0.06951 2.14259 R11 3.57339 -0.00110 0.00000 -0.11423 -0.11467 3.45872 R12 2.05856 0.00030 0.00000 0.00602 0.00602 2.06458 R13 2.62443 0.00136 0.00000 0.01684 0.01689 2.64133 R14 2.62472 0.00054 0.00000 0.00820 0.00819 2.63292 R15 2.05907 -0.00007 0.00000 0.00120 0.00120 2.06027 R16 2.64101 0.00641 0.00000 0.07445 0.07449 2.71550 R17 2.05680 0.00049 0.00000 0.01007 0.01007 2.06686 R18 2.05475 0.00066 0.00000 0.01212 0.01212 2.06687 R19 3.00451 -0.00203 0.00000 -0.06053 -0.06060 2.94390 R20 2.71726 0.00260 0.00000 0.05491 0.05491 2.77217 A1 1.93774 0.00024 0.00000 0.00273 0.00364 1.94138 A2 1.94078 0.00116 0.00000 0.02774 0.02655 1.96733 A3 2.01672 0.00037 0.00000 0.00083 0.00018 2.01690 A4 1.88695 0.00053 0.00000 0.02126 0.02067 1.90762 A5 1.81269 -0.00161 0.00000 -0.04142 -0.04143 1.77126 A6 1.86044 -0.00087 0.00000 -0.01408 -0.01388 1.84656 A7 2.15650 -0.00001 0.00000 0.00554 0.00467 2.16118 A8 2.03593 -0.00014 0.00000 -0.00195 -0.00139 2.03454 A9 2.09073 0.00014 0.00000 -0.00364 -0.00335 2.08738 A10 2.18523 -0.00225 0.00000 -0.03513 -0.03580 2.14942 A11 2.06709 0.00174 0.00000 0.02831 0.02833 2.09542 A12 2.03074 0.00050 0.00000 0.00635 0.00659 2.03733 A13 1.94423 0.00018 0.00000 -0.00130 -0.00304 1.94119 A14 1.92674 -0.00177 0.00000 -0.03923 -0.03683 1.88991 A15 2.06913 0.00055 0.00000 -0.00964 -0.01167 2.05746 A16 1.86565 -0.00117 0.00000 -0.04258 -0.04428 1.82137 A17 1.80400 0.00086 0.00000 0.04904 0.05060 1.85460 A18 1.83988 0.00136 0.00000 0.04525 0.04454 1.88442 A19 2.08187 0.00061 0.00000 0.00235 0.00238 2.08425 A20 2.11336 -0.00097 0.00000 -0.01227 -0.01232 2.10104 A21 2.08795 0.00035 0.00000 0.00992 0.00994 2.09789 A22 2.11774 -0.00076 0.00000 -0.01499 -0.01518 2.10256 A23 2.07775 0.00038 0.00000 0.00102 0.00111 2.07886 A24 2.08769 0.00038 0.00000 0.01398 0.01407 2.10176 A25 2.09125 -0.00002 0.00000 0.00082 0.00073 2.09198 A26 2.10231 -0.00066 0.00000 -0.01293 -0.01289 2.08942 A27 2.08962 0.00067 0.00000 0.01211 0.01215 2.10177 A28 2.08619 -0.00014 0.00000 0.00177 0.00175 2.08794 A29 2.10493 -0.00055 0.00000 -0.01236 -0.01236 2.09257 A30 2.09207 0.00069 0.00000 0.01059 0.01060 2.10267 A31 1.74008 0.00287 0.00000 0.09224 0.09573 1.83582 A32 1.67112 0.00501 0.00000 0.14820 0.15874 1.82986 A33 2.72713 -0.01055 0.00000 -0.33164 -0.33583 2.39130 A34 2.38361 -0.00183 0.00000 -0.06682 -0.06904 2.31456 D1 -2.18200 0.00045 0.00000 0.00123 0.00123 -2.18077 D2 0.96627 0.00067 0.00000 0.00876 0.00844 0.97471 D3 1.99946 -0.00118 0.00000 -0.04622 -0.04670 1.95276 D4 -1.13545 -0.00095 0.00000 -0.03869 -0.03949 -1.17494 D5 -0.12399 -0.00122 0.00000 -0.05021 -0.04966 -0.17364 D6 3.02429 -0.00100 0.00000 -0.04268 -0.04244 2.98184 D7 0.12543 0.00174 0.00000 0.07615 0.07309 0.19852 D8 2.25190 0.00111 0.00000 0.05040 0.04892 2.30082 D9 -2.04058 0.00065 0.00000 0.05043 0.04925 -1.99133 D10 -0.01040 -0.00030 0.00000 -0.01761 -0.01756 -0.02796 D11 -3.13383 0.00044 0.00000 0.01505 0.01430 -3.11953 D12 3.12431 -0.00053 0.00000 -0.02536 -0.02497 3.09934 D13 0.00088 0.00021 0.00000 0.00730 0.00689 0.00777 D14 -0.00555 -0.00021 0.00000 -0.00705 -0.00662 -0.01217 D15 3.13516 -0.00024 0.00000 -0.00765 -0.00696 3.12820 D16 -3.14073 0.00001 0.00000 0.00014 0.00024 -3.14048 D17 -0.00002 -0.00002 0.00000 -0.00046 -0.00010 -0.00012 D18 2.23457 0.00304 0.00000 0.12024 0.11762 2.35220 D19 -1.97870 0.00054 0.00000 0.04079 0.03925 -1.93944 D20 0.14505 0.00129 0.00000 0.06151 0.05961 0.20466 D21 -0.92484 0.00233 0.00000 0.08841 0.08697 -0.83788 D22 1.14507 -0.00018 0.00000 0.00895 0.00860 1.15367 D23 -3.01437 0.00058 0.00000 0.02968 0.02896 -2.98541 D24 -0.00158 -0.00028 0.00000 -0.01005 -0.00968 -0.01126 D25 3.13814 -0.00026 0.00000 -0.01005 -0.00994 3.12820 D26 -3.12661 0.00043 0.00000 0.02019 0.02065 -3.10596 D27 0.01311 0.00045 0.00000 0.02020 0.02039 0.03350 D28 -0.12733 -0.00111 0.00000 -0.04263 -0.04281 -0.17014 D29 -2.95299 0.00611 0.00000 0.19036 0.18448 -2.76852 D30 -2.28786 -0.00240 0.00000 -0.07456 -0.07294 -2.36080 D31 1.16967 0.00482 0.00000 0.15842 0.15434 1.32401 D32 2.03977 -0.00195 0.00000 -0.06366 -0.06304 1.97674 D33 -0.78589 0.00527 0.00000 0.16933 0.16425 -0.62164 D34 -0.00021 -0.00011 0.00000 -0.00395 -0.00384 -0.00404 D35 -3.14058 -0.00001 0.00000 -0.00047 -0.00057 -3.14115 D36 3.14050 -0.00014 0.00000 -0.00456 -0.00419 3.13632 D37 0.00013 -0.00004 0.00000 -0.00108 -0.00092 -0.00079 D38 0.00138 0.00015 0.00000 0.00576 0.00568 0.00705 D39 3.14123 0.00008 0.00000 0.00257 0.00244 -3.13952 D40 -3.13833 0.00013 0.00000 0.00577 0.00595 -3.13238 D41 0.00152 0.00006 0.00000 0.00259 0.00271 0.00423 D42 -0.00047 0.00005 0.00000 0.00129 0.00110 0.00063 D43 3.13991 -0.00005 0.00000 -0.00218 -0.00220 3.13771 D44 -3.14034 0.00012 0.00000 0.00448 0.00439 -3.13595 D45 0.00005 0.00002 0.00000 0.00101 0.00109 0.00113 D46 -0.00359 -0.00069 0.00000 -0.03002 -0.02825 -0.03183 D47 2.26280 0.00218 0.00000 0.03705 0.02457 2.28737 Item Value Threshold Converged? Maximum Force 0.010551 0.000450 NO RMS Force 0.002183 0.000300 NO Maximum Displacement 0.498228 0.001800 NO RMS Displacement 0.076252 0.001200 NO Predicted change in Energy=-2.602169D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.439290 -1.236813 -0.019977 2 6 0 -2.783815 0.144961 0.011139 3 6 0 -3.512968 1.367564 0.050496 4 6 0 -5.005305 1.429692 0.030663 5 1 0 -0.819058 -0.764446 -0.049506 6 1 0 -3.064608 -1.882955 0.816374 7 6 0 -1.375493 0.175245 -0.018286 8 6 0 -2.831263 2.591500 0.050380 9 1 0 -5.395334 2.157662 0.804425 10 6 0 -1.438597 2.624468 0.025437 11 6 0 -0.694334 1.395733 -0.009165 12 1 0 -3.405197 3.518284 0.068049 13 1 0 -0.918950 3.586873 0.027616 14 1 0 0.399063 1.409987 -0.032607 15 1 0 -3.285798 -1.765322 -0.991990 16 1 0 -5.329715 1.873042 -0.961165 17 16 0 -5.930357 -0.129523 0.281739 18 8 0 -4.856450 -1.256167 0.216350 19 8 0 -7.256389 0.123604 -0.292335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529678 0.000000 3 C 2.606372 1.424069 0.000000 4 C 3.092769 2.566307 1.493761 0.000000 5 H 2.662633 2.165865 3.436949 4.727085 0.000000 6 H 1.121325 2.199930 3.369491 3.918837 2.653922 7 C 2.500634 1.408955 2.448501 3.840777 1.092526 8 C 3.876936 2.447314 1.400979 2.465085 3.914246 9 H 4.003525 3.391209 2.176227 1.131711 5.496382 10 C 4.349061 2.820952 2.425583 3.761505 3.445894 11 C 3.803314 2.435319 2.819407 4.311289 2.164153 12 H 4.756035 3.430549 2.153491 2.631342 5.004369 13 H 5.442640 3.914684 3.413911 4.620793 4.353149 14 H 4.662474 3.425334 3.913144 5.404774 2.492441 15 H 1.117000 2.215273 3.309586 3.769700 2.823975 16 H 3.759088 3.226956 2.139985 1.133809 5.304101 17 S 2.742725 3.170062 2.852807 1.830277 5.161224 18 O 1.436860 2.510196 2.952358 2.696383 4.075905 19 O 4.061423 4.482908 3.959566 2.622513 6.502832 6 7 8 9 10 6 H 0.000000 7 C 2.790332 0.000000 8 C 4.545541 2.821749 0.000000 9 H 4.664656 4.556967 2.707630 0.000000 10 C 4.856579 2.450426 1.393279 4.059617 0.000000 11 C 4.129105 1.397731 2.449463 4.831342 1.436982 12 H 5.463459 3.911913 1.090248 2.520752 2.160610 13 H 5.928322 3.442345 2.155975 4.762782 1.093737 14 H 4.853993 2.161906 3.440620 5.902091 2.203481 15 H 1.825635 2.891915 4.502781 4.802817 4.870069 16 H 4.732639 4.405384 2.789564 1.789588 4.083971 17 S 3.401894 4.574898 4.130602 2.406380 5.275041 18 O 1.990877 3.771082 4.351261 3.505775 5.174698 19 O 4.777713 5.887504 5.078356 2.967119 6.340504 11 12 13 14 15 11 C 0.000000 12 H 3.443830 0.000000 13 H 2.202930 2.487521 0.000000 14 H 1.093740 4.350568 2.545509 0.000000 15 H 4.204034 5.390217 5.940333 4.957943 0.000000 16 H 4.756142 2.733107 4.834227 5.821987 4.173277 17 S 5.461408 4.441688 6.244227 6.521538 3.360344 18 O 4.940308 4.992346 6.244563 5.898370 2.046037 19 O 6.690221 5.146398 7.229089 7.767121 4.452319 16 17 18 19 16 H 0.000000 17 S 2.432251 0.000000 18 O 3.376755 1.557845 0.000000 19 O 2.686994 1.466967 2.814647 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230960 1.815815 -0.099152 2 6 0 -0.870147 0.755568 -0.041243 3 6 0 -0.619689 -0.645076 0.017397 4 6 0 0.754171 -1.230964 -0.006370 5 1 0 -2.387312 2.299671 -0.111420 6 1 0 0.116677 2.565521 0.726832 7 6 0 -2.198536 1.224563 -0.065366 8 6 0 -1.689858 -1.548905 0.041359 9 1 0 0.869111 -2.037754 0.778900 10 6 0 -3.004506 -1.087885 0.021712 11 6 0 -3.266888 0.323909 -0.032231 12 1 0 -1.480279 -2.618335 0.073575 13 1 0 -3.830647 -1.804341 0.042768 14 1 0 -4.294959 0.696679 -0.051722 15 1 0 0.264938 2.349378 -1.079889 16 1 0 0.891614 -1.775626 -0.991243 17 16 0 2.172817 -0.095674 0.213799 18 8 0 1.565709 1.336670 0.132004 19 8 0 3.318384 -0.809989 -0.360157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3599581 0.6598476 0.5235422 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 336.8892551112 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.005701 0.001197 0.007733 Ang= -1.11 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) = -0.492782560752E-01 A.U. after 19 cycles NFock= 18 Conv=0.49D-08 -V/T= 0.9986 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 0.004916807 0.009032414 -0.002543231 2 6 -0.015124409 -0.000705633 -0.001302248 3 6 -0.005648922 -0.026520756 -0.001448784 4 6 0.003332086 0.014307606 -0.010835519 5 1 -0.000241476 0.002304379 0.000064144 6 1 0.000312842 0.003903116 -0.004698820 7 6 -0.002902455 0.007735468 0.000854517 8 6 0.009623860 0.001569533 0.001236274 9 1 0.004297661 -0.008190036 -0.007653847 10 6 0.014527161 -0.023391555 -0.000729686 11 6 -0.016259256 0.019633835 0.000511844 12 1 0.001687102 0.000543364 0.000099319 13 1 0.000116040 -0.004840405 -0.000049854 14 1 -0.004894944 0.001981499 0.000175820 15 1 0.000784110 0.005523596 0.004461168 16 1 0.001938509 -0.003121317 0.009734037 17 16 -0.044770785 0.011701451 0.023125323 18 8 0.024429396 -0.010898450 -0.004841968 19 8 0.023876675 -0.000568110 -0.006158488 ------------------------------------------------------------------- Cartesian Forces: Max 0.044770785 RMS 0.011403595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036316320 RMS 0.006735573 Search for a local minimum. Step number 22 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 21 22 ITU= 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.01815 0.01823 0.01841 0.02014 Eigenvalues --- 0.02018 0.02126 0.02152 0.02199 0.02288 Eigenvalues --- 0.02635 0.04423 0.05212 0.06530 0.06579 Eigenvalues --- 0.07224 0.08815 0.11366 0.12505 0.12705 Eigenvalues --- 0.13368 0.13891 0.15829 0.16000 0.16057 Eigenvalues --- 0.16215 0.19167 0.21997 0.22614 0.22832 Eigenvalues --- 0.24623 0.25924 0.33461 0.33655 0.33682 Eigenvalues --- 0.33713 0.34916 0.37171 0.37229 0.37325 Eigenvalues --- 0.38652 0.39793 0.40639 0.41972 0.44853 Eigenvalues --- 0.48193 0.48418 0.48736 0.51220 0.61585 Eigenvalues --- 1.45589 RFO step: Lambda=-1.07228415D-02 EMin= 4.34413606D-03 Quartic linear search produced a step of -0.42589. Iteration 1 RMS(Cart)= 0.04495342 RMS(Int)= 0.02071356 Iteration 2 RMS(Cart)= 0.02653655 RMS(Int)= 0.00578811 Iteration 3 RMS(Cart)= 0.00130989 RMS(Int)= 0.00559566 Iteration 4 RMS(Cart)= 0.00001355 RMS(Int)= 0.00559565 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00559565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89067 -0.02217 -0.03062 0.02465 -0.00838 2.88229 R2 2.11900 -0.00565 -0.01129 0.01557 0.00428 2.12328 R3 2.11082 -0.00639 -0.00937 0.00945 0.00008 2.11090 R4 2.71527 -0.00486 -0.00968 0.00143 -0.00823 2.70704 R5 2.69110 -0.02086 -0.02295 0.00691 -0.01901 2.67209 R6 2.66254 -0.00509 0.00209 -0.00491 -0.00296 2.65958 R7 2.82280 -0.00738 -0.01145 0.00906 -0.00313 2.81966 R8 2.64747 0.00739 0.01473 -0.00896 0.00580 2.65326 R9 2.13862 -0.01198 -0.02830 0.02658 -0.00171 2.13691 R10 2.14259 -0.01029 -0.02960 0.03108 0.00148 2.14407 R11 3.45872 0.00242 0.04884 -0.03937 0.01217 3.47089 R12 2.06458 -0.00211 -0.00256 0.00202 -0.00055 2.06403 R13 2.64133 -0.00899 -0.00720 0.00323 -0.00398 2.63734 R14 2.63292 -0.00450 -0.00349 0.00144 -0.00191 2.63100 R15 2.06027 -0.00042 -0.00051 0.00119 0.00068 2.06095 R16 2.71550 -0.03632 -0.03173 0.02081 -0.01079 2.70471 R17 2.06686 -0.00420 -0.00429 0.00259 -0.00170 2.06517 R18 2.06687 -0.00487 -0.00516 0.00290 -0.00226 2.06461 R19 2.94390 0.02163 0.02581 0.02626 0.05450 2.99840 R20 2.77217 -0.01927 -0.02338 0.02707 0.00368 2.77585 A1 1.94138 -0.00028 -0.00155 -0.00879 -0.01242 1.92896 A2 1.96733 -0.00420 -0.01131 0.00720 -0.00170 1.96563 A3 2.01690 0.00032 -0.00008 0.00867 0.00756 2.02446 A4 1.90762 0.00114 -0.00880 0.00415 -0.00448 1.90314 A5 1.77126 0.00084 0.01764 -0.03022 -0.01117 1.76009 A6 1.84656 0.00290 0.00591 0.01656 0.02170 1.86826 A7 2.16118 0.00541 -0.00199 -0.01092 -0.01546 2.14572 A8 2.03454 -0.00411 0.00059 0.00887 0.01112 2.04566 A9 2.08738 -0.00131 0.00143 0.00185 0.00412 2.09151 A10 2.14942 0.00596 0.01525 -0.01961 -0.00513 2.14429 A11 2.09542 -0.00702 -0.01207 0.00812 -0.00386 2.09156 A12 2.03733 0.00104 -0.00281 0.01027 0.00821 2.04554 A13 1.94119 0.00151 0.00130 0.01616 0.01658 1.95777 A14 1.88991 0.00028 0.01568 -0.03224 -0.01849 1.87143 A15 2.05746 -0.00210 0.00497 0.01281 0.02339 2.08085 A16 1.82137 -0.00045 0.01886 -0.00745 0.01258 1.83395 A17 1.85460 -0.00152 -0.02155 -0.01397 -0.03708 1.81752 A18 1.88442 0.00248 -0.01897 0.02321 0.00252 1.88694 A19 2.08425 -0.00114 -0.00101 0.00035 -0.00042 2.08383 A20 2.10104 0.00427 0.00525 -0.00449 0.00027 2.10132 A21 2.09789 -0.00313 -0.00424 0.00414 0.00015 2.09804 A22 2.10256 0.00225 0.00647 -0.00551 0.00079 2.10335 A23 2.07886 0.00064 -0.00047 0.00144 0.00105 2.07991 A24 2.10176 -0.00290 -0.00599 0.00407 -0.00184 2.09993 A25 2.09198 0.00037 -0.00031 -0.00035 -0.00072 2.09126 A26 2.08942 0.00230 0.00549 -0.00089 0.00463 2.09406 A27 2.10177 -0.00267 -0.00518 0.00122 -0.00392 2.09785 A28 2.08794 0.00144 -0.00075 0.00029 -0.00068 2.08726 A29 2.09257 0.00139 0.00526 -0.00142 0.00395 2.09652 A30 2.10267 -0.00284 -0.00451 0.00112 -0.00329 2.09938 A31 1.83582 -0.00864 -0.04077 0.00355 -0.04896 1.78686 A32 1.82986 -0.00385 -0.06761 -0.04616 -0.14944 1.68042 A33 2.39130 0.00099 0.14303 -0.24753 -0.13285 2.25845 A34 2.31456 -0.00153 0.02941 -0.02720 0.00920 2.32376 D1 -2.18077 -0.00280 -0.00052 -0.05194 -0.05065 -2.23143 D2 0.97471 -0.00201 -0.00359 -0.03550 -0.03812 0.93660 D3 1.95276 -0.00098 0.01989 -0.05607 -0.03439 1.91837 D4 -1.17494 -0.00019 0.01682 -0.03962 -0.02185 -1.19679 D5 -0.17364 -0.00172 0.02115 -0.09139 -0.06888 -0.24253 D6 2.98184 -0.00093 0.01808 -0.07494 -0.05634 2.92550 D7 0.19852 -0.00279 -0.03113 0.07636 0.05117 0.24969 D8 2.30082 -0.00241 -0.02084 0.04971 0.03234 2.33316 D9 -1.99133 0.00018 -0.02097 0.04793 0.03037 -1.96096 D10 -0.02796 0.00024 0.00748 -0.00659 0.00064 -0.02733 D11 -3.11953 0.00064 -0.00609 0.02331 0.01664 -3.10288 D12 3.09934 -0.00059 0.01064 -0.02346 -0.01217 3.08717 D13 0.00777 -0.00020 -0.00293 0.00644 0.00384 0.01161 D14 -0.01217 -0.00048 0.00282 -0.01345 -0.01033 -0.02250 D15 3.12820 -0.00048 0.00296 -0.01491 -0.01178 3.11642 D16 -3.14048 0.00022 -0.00010 0.00237 0.00197 -3.13852 D17 -0.00012 0.00022 0.00004 0.00092 0.00052 0.00040 D18 2.35220 0.00116 -0.05009 0.11869 0.06948 2.42168 D19 -1.93944 0.00159 -0.01672 0.09994 0.08265 -1.85679 D20 0.20466 0.00363 -0.02539 0.11348 0.08742 0.29208 D21 -0.83788 0.00055 -0.03704 0.08970 0.05356 -0.78432 D22 1.15367 0.00099 -0.00366 0.07094 0.06673 1.22040 D23 -2.98541 0.00302 -0.01233 0.08448 0.07150 -2.91392 D24 -0.01126 0.00000 0.00412 -0.00998 -0.00594 -0.01720 D25 3.12820 0.00004 0.00423 -0.00886 -0.00458 3.12363 D26 -3.10596 0.00021 -0.00879 0.01889 0.00953 -3.09643 D27 0.03350 0.00025 -0.00869 0.02001 0.01089 0.04440 D28 -0.17014 -0.00417 0.01823 -0.11385 -0.08918 -0.25932 D29 -2.76852 0.00645 -0.07857 0.27725 0.19347 -2.57505 D30 -2.36080 -0.00336 0.03107 -0.13310 -0.09645 -2.45725 D31 1.32401 0.00725 -0.06573 0.25800 0.18620 1.51021 D32 1.97674 -0.00324 0.02685 -0.12838 -0.09483 1.88191 D33 -0.62164 0.00737 -0.06995 0.26272 0.18782 -0.43382 D34 -0.00404 -0.00016 0.00163 -0.00460 -0.00282 -0.00687 D35 -3.14115 -0.00010 0.00024 -0.00056 -0.00019 -3.14134 D36 3.13632 -0.00015 0.00178 -0.00607 -0.00428 3.13203 D37 -0.00079 -0.00009 0.00039 -0.00204 -0.00165 -0.00244 D38 0.00705 0.00013 -0.00242 0.00620 0.00365 0.01070 D39 -3.13952 0.00004 -0.00104 0.00298 0.00196 -3.13755 D40 -3.13238 0.00008 -0.00253 0.00507 0.00227 -3.13011 D41 0.00423 -0.00001 -0.00115 0.00185 0.00058 0.00481 D42 0.00063 -0.00004 -0.00047 0.00109 0.00074 0.00137 D43 3.13771 -0.00009 0.00094 -0.00297 -0.00188 3.13583 D44 -3.13595 0.00003 -0.00187 0.00434 0.00241 -3.13354 D45 0.00113 -0.00002 -0.00046 0.00028 -0.00021 0.00092 D46 -0.03183 0.00538 0.01203 0.02020 0.02310 -0.00873 D47 2.28737 -0.01580 -0.01046 -0.40452 -0.39404 1.89333 Item Value Threshold Converged? Maximum Force 0.036316 0.000450 NO RMS Force 0.006736 0.000300 NO Maximum Displacement 0.311670 0.001800 NO RMS Displacement 0.061795 0.001200 NO Predicted change in Energy=-1.041652D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.458483 -1.222005 -0.023274 2 6 0 -2.789130 0.147806 0.020945 3 6 0 -3.517945 1.358384 0.073349 4 6 0 -5.009154 1.406989 0.055936 5 1 0 -0.827164 -0.760712 -0.068468 6 1 0 -3.042791 -1.889609 0.779199 7 6 0 -1.382836 0.178617 -0.025205 8 6 0 -2.835661 2.585479 0.064959 9 1 0 -5.419717 2.171392 0.781089 10 6 0 -1.444379 2.620475 0.025990 11 6 0 -0.702627 1.397239 -0.019086 12 1 0 -3.409234 3.512777 0.088635 13 1 0 -0.922107 3.580435 0.023574 14 1 0 0.389157 1.415931 -0.055276 15 1 0 -3.341252 -1.725754 -1.013361 16 1 0 -5.321308 1.776381 -0.970420 17 16 0 -5.960513 -0.119671 0.427081 18 8 0 -4.853936 -1.249585 0.299236 19 8 0 -7.094777 0.178819 -0.457264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525244 0.000000 3 C 2.582882 1.414007 0.000000 4 C 3.053271 2.552503 1.492102 0.000000 5 H 2.671829 2.163957 3.427970 4.712053 0.000000 6 H 1.123591 2.188687 3.357596 3.906053 2.627156 7 C 2.504008 1.407389 2.441363 3.829577 1.092237 8 C 3.859097 2.438515 1.404046 2.472446 3.904978 9 H 4.001072 3.404806 2.186004 1.130806 5.514573 10 C 4.338627 2.814688 2.427919 3.765775 3.438357 11 C 3.802000 2.432321 2.817104 4.307192 2.162106 12 H 4.736360 3.422300 2.157188 2.644835 4.995445 13 H 5.431282 3.907522 3.417362 4.629132 4.343160 14 H 4.665197 3.422785 3.909642 5.399463 2.493468 15 H 1.117040 2.210171 3.274762 3.706666 2.853904 16 H 3.654794 3.169698 2.125157 1.134591 5.239053 17 S 2.770941 3.208451 2.876788 1.836716 5.196900 18 O 1.432503 2.508699 2.938945 2.672204 4.072971 19 O 3.920879 4.332232 3.803504 2.474187 6.349555 6 7 8 9 10 6 H 0.000000 7 C 2.771295 0.000000 8 C 4.536459 2.812795 0.000000 9 H 4.705476 4.573584 2.713237 0.000000 10 C 4.843872 2.443169 1.392267 4.071260 0.000000 11 C 4.113028 1.395622 2.443116 4.846703 1.431270 12 H 5.458656 3.903315 1.090608 2.514130 2.158884 13 H 5.915205 3.433222 2.157160 4.773649 1.092840 14 H 4.837479 2.161436 3.432455 5.917199 2.195310 15 H 1.824609 2.904907 4.472710 4.767370 4.854697 16 H 4.657498 4.354060 2.811599 1.798195 4.090954 17 S 3.430710 4.609628 4.148936 2.380494 5.297616 18 O 1.979960 3.767435 4.340051 3.500767 5.164988 19 O 4.714427 5.728258 4.919837 2.882653 6.174318 11 12 13 14 15 11 C 0.000000 12 H 3.436979 0.000000 13 H 2.194615 2.488897 0.000000 14 H 1.092543 4.341111 2.531938 0.000000 15 H 4.207615 5.353618 5.923103 4.970319 0.000000 16 H 4.730856 2.791540 4.857531 5.794551 4.023359 17 S 5.490487 4.451769 6.264115 6.550500 3.393362 18 O 4.933597 4.981125 6.234129 5.892426 2.058607 19 O 6.521973 4.999650 7.064280 7.596137 4.245655 16 17 18 19 16 H 0.000000 17 S 2.440616 0.000000 18 O 3.314654 1.586683 0.000000 19 O 2.441460 1.468917 2.762969 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252818 1.796641 -0.140593 2 6 0 -0.858738 0.755899 -0.053011 3 6 0 -0.606854 -0.633110 0.028385 4 6 0 0.769267 -1.209264 0.001820 5 1 0 -2.371065 2.300355 -0.154169 6 1 0 0.114871 2.587382 0.645636 7 6 0 -2.184774 1.226137 -0.088341 8 6 0 -1.680662 -1.537167 0.059444 9 1 0 0.893436 -2.052166 0.745339 10 6 0 -2.994034 -1.076005 0.031304 11 6 0 -3.253390 0.329606 -0.043033 12 1 0 -1.473691 -2.606977 0.105228 13 1 0 -3.823278 -1.787236 0.059667 14 1 0 -4.281012 0.699554 -0.070971 15 1 0 0.305776 2.285367 -1.143649 16 1 0 0.912683 -1.689900 -1.015882 17 16 0 2.207026 -0.112354 0.323010 18 8 0 1.572170 1.333834 0.171147 19 8 0 3.146338 -0.815727 -0.560548 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3318147 0.6690056 0.5337438 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9938751320 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000356 -0.001773 0.002428 Ang= -0.35 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) = -0.601312304389E-01 A.U. after 19 cycles NFock= 18 Conv=0.30D-08 -V/T= 0.9982 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 0.005000956 0.009240568 0.000520946 2 6 -0.014283402 -0.003912999 -0.002359009 3 6 -0.006737897 -0.017568345 -0.000716100 4 6 0.006527477 0.012838149 0.001115531 5 1 -0.000050657 0.001984403 0.000090375 6 1 -0.000466136 0.003033055 -0.004583642 7 6 -0.000791262 0.005113693 0.000990786 8 6 0.007275758 0.001921832 0.001896201 9 1 0.006379749 -0.005440132 -0.008175945 10 6 0.011932576 -0.019456007 -0.000859728 11 6 -0.013217748 0.016588627 0.000540857 12 1 0.001441262 0.000151810 0.000029349 13 1 -0.000136997 -0.003845007 -0.000054153 14 1 -0.003929952 0.001416194 0.000222063 15 1 -0.001580136 0.005568488 0.004155020 16 1 -0.000200518 -0.003345227 0.009322160 17 16 -0.017075470 0.024709697 -0.000700218 18 8 0.014986568 -0.016330741 -0.001202687 19 8 0.004925827 -0.012668058 -0.000231804 ------------------------------------------------------------------- Cartesian Forces: Max 0.024709697 RMS 0.008264923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029077330 RMS 0.005299404 Search for a local minimum. Step number 23 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 22 23 DE= -1.09D-02 DEPred=-1.04D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 3.0855D+00 1.8753D+00 Trust test= 1.04D+00 RLast= 6.25D-01 DXMaxT set to 1.88D+00 ITU= 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00703 0.01815 0.01829 0.01848 0.02015 Eigenvalues --- 0.02018 0.02125 0.02153 0.02200 0.02289 Eigenvalues --- 0.02665 0.04381 0.05297 0.06494 0.06937 Eigenvalues --- 0.07178 0.10656 0.12046 0.12109 0.13015 Eigenvalues --- 0.13672 0.13947 0.15778 0.15976 0.16000 Eigenvalues --- 0.16158 0.18970 0.20956 0.22003 0.22779 Eigenvalues --- 0.24525 0.24672 0.32596 0.33620 0.33670 Eigenvalues --- 0.33683 0.34258 0.35092 0.37214 0.37230 Eigenvalues --- 0.37537 0.39460 0.39794 0.41451 0.42551 Eigenvalues --- 0.46425 0.48449 0.49241 0.50001 0.60132 Eigenvalues --- 1.25345 RFO step: Lambda=-7.60665546D-03 EMin= 7.03413514D-03 Quartic linear search produced a step of 0.12403. Iteration 1 RMS(Cart)= 0.03647594 RMS(Int)= 0.00170856 Iteration 2 RMS(Cart)= 0.00152429 RMS(Int)= 0.00070518 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00070518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88229 -0.01813 -0.00104 -0.00936 -0.01058 2.87172 R2 2.12328 -0.00525 0.00053 -0.01009 -0.00956 2.11372 R3 2.11090 -0.00636 0.00001 -0.01473 -0.01472 2.09618 R4 2.70704 -0.00668 -0.00102 -0.00689 -0.00779 2.69924 R5 2.67209 -0.01379 -0.00236 -0.01350 -0.01621 2.65588 R6 2.65958 -0.00261 -0.00037 -0.00579 -0.00615 2.65343 R7 2.81966 -0.00860 -0.00039 -0.00119 -0.00172 2.81795 R8 2.65326 0.00547 0.00072 0.02426 0.02493 2.67819 R9 2.13691 -0.01124 -0.00021 -0.02360 -0.02381 2.11310 R10 2.14407 -0.00947 0.00018 -0.01673 -0.01655 2.12752 R11 3.47089 0.00321 0.00151 -0.02800 -0.02634 3.44455 R12 2.06403 -0.00174 -0.00007 -0.00202 -0.00209 2.06194 R13 2.63734 -0.00666 -0.00049 -0.00699 -0.00743 2.62991 R14 2.63100 -0.00356 -0.00024 -0.00011 -0.00035 2.63065 R15 2.06095 -0.00063 0.00008 0.00240 0.00248 2.06343 R16 2.70471 -0.02908 -0.00134 -0.06301 -0.06430 2.64041 R17 2.06517 -0.00344 -0.00021 -0.00524 -0.00545 2.05972 R18 2.06461 -0.00391 -0.00028 -0.00792 -0.00820 2.05640 R19 2.99840 0.01563 0.00676 0.05560 0.06264 3.06104 R20 2.77585 -0.00624 0.00046 0.00260 0.00306 2.77891 A1 1.92896 -0.00155 -0.00154 -0.01655 -0.01835 1.91061 A2 1.96563 -0.00138 -0.00021 -0.02939 -0.02954 1.93609 A3 2.02446 0.00148 0.00094 0.01259 0.01305 2.03751 A4 1.90314 0.00122 -0.00056 0.00975 0.00864 1.91177 A5 1.76009 -0.00003 -0.00139 0.02017 0.01859 1.77868 A6 1.86826 0.00051 0.00269 0.00947 0.01278 1.88105 A7 2.14572 0.00597 -0.00192 0.00033 -0.00225 2.14347 A8 2.04566 -0.00398 0.00138 0.00379 0.00562 2.05128 A9 2.09151 -0.00199 0.00051 -0.00383 -0.00317 2.08834 A10 2.14429 0.00295 -0.00064 0.01704 0.01582 2.16011 A11 2.09156 -0.00492 -0.00048 -0.02237 -0.02271 2.06885 A12 2.04554 0.00191 0.00102 0.00541 0.00684 2.05238 A13 1.95777 0.00068 0.00206 0.01267 0.01489 1.97266 A14 1.87143 0.00104 -0.00229 0.03512 0.03227 1.90370 A15 2.08085 -0.00315 0.00290 -0.02580 -0.02243 2.05841 A16 1.83395 -0.00105 0.00156 -0.01823 -0.01689 1.81706 A17 1.81752 0.00261 -0.00460 0.00839 0.00385 1.82136 A18 1.88694 0.00002 0.00031 -0.01413 -0.01385 1.87309 A19 2.08383 -0.00052 -0.00005 -0.00850 -0.00852 2.07530 A20 2.10132 0.00303 0.00003 0.01396 0.01392 2.11523 A21 2.09804 -0.00251 0.00002 -0.00544 -0.00539 2.09264 A22 2.10335 0.00132 0.00010 0.01169 0.01159 2.11494 A23 2.07991 0.00069 0.00013 -0.00061 -0.00039 2.07952 A24 2.09993 -0.00200 -0.00023 -0.01108 -0.01122 2.08870 A25 2.09126 0.00086 -0.00009 0.00004 -0.00013 2.09113 A26 2.09406 0.00135 0.00057 0.01046 0.01108 2.10513 A27 2.09785 -0.00220 -0.00049 -0.01051 -0.01095 2.08690 A28 2.08726 0.00170 -0.00008 0.00069 0.00057 2.08784 A29 2.09652 0.00068 0.00049 0.00863 0.00912 2.10564 A30 2.09938 -0.00239 -0.00041 -0.00927 -0.00967 2.08970 A31 1.78686 -0.00249 -0.00607 0.03161 0.02386 1.81073 A32 1.68042 0.01173 -0.01854 0.02118 -0.00144 1.67898 A33 2.25845 -0.00897 -0.01648 -0.07373 -0.09336 2.16509 A34 2.32376 -0.00533 0.00114 -0.04799 -0.04609 2.27767 D1 -2.23143 -0.00180 -0.00628 -0.04146 -0.04760 -2.27902 D2 0.93660 -0.00174 -0.00473 -0.05387 -0.05854 0.87806 D3 1.91837 -0.00127 -0.00426 -0.02129 -0.02597 1.89241 D4 -1.19679 -0.00121 -0.00271 -0.03369 -0.03691 -1.23370 D5 -0.24253 -0.00200 -0.00854 -0.01941 -0.02868 -0.27121 D6 2.92550 -0.00194 -0.00699 -0.03181 -0.03963 2.88587 D7 0.24969 0.00232 0.00635 0.04738 0.05398 0.30367 D8 2.33316 0.00115 0.00401 0.04692 0.05077 2.38393 D9 -1.96096 0.00265 0.00377 0.06943 0.07314 -1.88781 D10 -0.02733 -0.00123 0.00008 -0.02636 -0.02677 -0.05410 D11 -3.10288 -0.00022 0.00206 -0.02794 -0.02601 -3.12889 D12 3.08717 -0.00132 -0.00151 -0.01353 -0.01547 3.07169 D13 0.01161 -0.00031 0.00048 -0.01511 -0.01471 -0.00310 D14 -0.02250 0.00009 -0.00128 0.01255 0.01145 -0.01105 D15 3.11642 0.00030 -0.00146 0.01865 0.01754 3.13396 D16 -3.13852 0.00003 0.00024 0.00049 0.00085 -3.13766 D17 0.00040 0.00024 0.00006 0.00659 0.00695 0.00735 D18 2.42168 0.00330 0.00862 0.03613 0.04491 2.46659 D19 -1.85679 0.00300 0.01025 0.04174 0.05241 -1.80438 D20 0.29208 0.00161 0.01084 0.03410 0.04470 0.33678 D21 -0.78432 0.00206 0.00664 0.03667 0.04310 -0.74121 D22 1.22040 0.00177 0.00828 0.04228 0.05061 1.27101 D23 -2.91392 0.00037 0.00887 0.03464 0.04289 -2.87102 D24 -0.01720 0.00010 -0.00074 0.01346 0.01284 -0.00435 D25 3.12363 -0.00012 -0.00057 0.00745 0.00681 3.13044 D26 -3.09643 0.00100 0.00118 0.01146 0.01313 -3.08330 D27 0.04440 0.00078 0.00135 0.00545 0.00709 0.05149 D28 -0.25932 0.00089 -0.01106 -0.00629 -0.01580 -0.27513 D29 -2.57505 0.00678 0.02400 0.05393 0.07761 -2.49744 D30 -2.45725 -0.00004 -0.01196 -0.01225 -0.02313 -2.48039 D31 1.51021 0.00585 0.02310 0.04797 0.07028 1.58048 D32 1.88191 -0.00004 -0.01176 0.01011 -0.00046 1.88145 D33 -0.43382 0.00586 0.02330 0.07033 0.09295 -0.34087 D34 -0.00687 -0.00009 -0.00035 0.00312 0.00281 -0.00406 D35 -3.14134 -0.00014 -0.00002 -0.00355 -0.00367 3.13818 D36 3.13203 0.00013 -0.00053 0.00927 0.00895 3.14099 D37 -0.00244 0.00007 -0.00020 0.00260 0.00248 0.00004 D38 0.01070 0.00013 0.00045 -0.00346 -0.00302 0.00769 D39 -3.13755 -0.00005 0.00024 -0.00379 -0.00364 -3.14119 D40 -3.13011 0.00035 0.00028 0.00261 0.00304 -3.12707 D41 0.00481 0.00018 0.00007 0.00228 0.00242 0.00724 D42 0.00137 -0.00013 0.00009 -0.00480 -0.00482 -0.00345 D43 3.13583 -0.00006 -0.00023 0.00195 0.00168 3.13751 D44 -3.13354 0.00003 0.00030 -0.00454 -0.00429 -3.13783 D45 0.00092 0.00010 -0.00003 0.00221 0.00221 0.00313 D46 -0.00873 -0.00187 0.00287 -0.03086 -0.02861 -0.03734 D47 1.89333 0.00750 -0.04887 -0.00947 -0.05573 1.83761 Item Value Threshold Converged? Maximum Force 0.029077 0.000450 NO RMS Force 0.005299 0.000300 NO Maximum Displacement 0.120306 0.001800 NO RMS Displacement 0.036787 0.001200 NO Predicted change in Energy=-4.597312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.470421 -1.214799 -0.013261 2 6 0 -2.805079 0.151143 0.015854 3 6 0 -3.533199 1.351825 0.074517 4 6 0 -5.022578 1.420089 0.047238 5 1 0 -0.849584 -0.748238 -0.086438 6 1 0 -2.996992 -1.876532 0.754259 7 6 0 -1.402528 0.191133 -0.037431 8 6 0 -2.819961 2.576489 0.081857 9 1 0 -5.437190 2.201601 0.731138 10 6 0 -1.428792 2.600529 0.037536 11 6 0 -0.714917 1.401021 -0.024585 12 1 0 -3.376009 3.515583 0.116604 13 1 0 -0.889507 3.547702 0.043987 14 1 0 0.372412 1.421487 -0.063036 15 1 0 -3.374324 -1.681091 -1.015145 16 1 0 -5.357224 1.746197 -0.977051 17 16 0 -5.954498 -0.088961 0.467717 18 8 0 -4.847714 -1.266947 0.361716 19 8 0 -7.035751 0.115156 -0.507837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519647 0.000000 3 C 2.568892 1.405431 0.000000 4 C 3.058675 2.555095 1.491192 0.000000 5 H 2.663047 2.154835 3.411446 4.704614 0.000000 6 H 1.118531 2.166458 3.342433 3.933267 2.567330 7 C 2.500682 1.404132 2.428888 3.823908 1.091131 8 C 3.847858 2.426289 1.417238 2.487967 3.868400 9 H 4.011745 3.412333 2.185967 1.118205 5.515080 10 C 4.327535 2.809649 2.447276 3.782702 3.400749 11 C 3.799400 2.435694 2.820453 4.308302 2.154362 12 H 4.733106 3.414024 2.169868 2.665914 4.960264 13 H 5.417177 3.899592 3.436846 4.648551 4.298105 14 H 4.660455 3.422929 3.908654 5.396118 2.490287 15 H 1.109249 2.178091 3.226637 3.669158 2.847283 16 H 3.640936 3.169148 2.142053 1.125834 5.228214 17 S 2.769384 3.190716 2.844848 1.822775 5.177053 18 O 1.428378 2.510569 2.944214 2.711021 4.056470 19 O 3.837312 4.263113 3.759834 2.462483 6.260327 6 7 8 9 10 6 H 0.000000 7 C 2.728429 0.000000 8 C 4.506979 2.777277 0.000000 9 H 4.752501 4.572874 2.722498 0.000000 10 C 4.797606 2.410706 1.392082 4.087479 0.000000 11 C 4.069007 1.391691 2.413351 4.848908 1.397246 12 H 5.442899 3.869150 1.091922 2.520450 2.152957 13 H 5.862447 3.396524 2.161328 4.792242 1.089956 14 H 4.785163 2.159824 3.397980 5.915300 2.155132 15 H 1.819716 2.889485 4.431446 4.730773 4.819285 16 H 4.657499 4.352095 2.871998 1.769660 4.146305 17 S 3.467615 4.588470 4.132654 2.362979 5.282085 18 O 1.987676 3.762263 4.354549 3.537623 5.172184 19 O 4.676674 5.653340 4.917192 2.905805 6.157313 11 12 13 14 15 11 C 0.000000 12 H 3.401869 0.000000 13 H 2.154860 2.487769 0.000000 14 H 1.088201 4.297460 2.474810 0.000000 15 H 4.189638 5.318484 5.885265 4.956867 0.000000 16 H 4.751563 2.872633 4.924270 5.811161 3.959754 17 S 5.469517 4.445742 6.249719 6.526327 3.375063 18 O 4.934298 5.009848 6.240929 5.887088 2.058674 19 O 6.468379 5.034535 7.061387 7.535598 4.109734 16 17 18 19 16 H 0.000000 17 S 2.410788 0.000000 18 O 3.336305 1.619832 0.000000 19 O 2.387029 1.470537 2.730171 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273646 1.781977 -0.142640 2 6 0 -0.838730 0.749445 -0.066334 3 6 0 -0.591479 -0.631167 0.023195 4 6 0 0.772353 -1.233025 -0.014004 5 1 0 -2.340026 2.291011 -0.180333 6 1 0 0.084966 2.589427 0.608050 7 6 0 -2.162112 1.216981 -0.107044 8 6 0 -1.697994 -1.515264 0.073797 9 1 0 0.889968 -2.093681 0.690142 10 6 0 -3.004846 -1.036738 0.041466 11 6 0 -3.239299 0.337550 -0.051598 12 1 0 -1.517352 -2.590522 0.132799 13 1 0 -3.849114 -1.724946 0.081277 14 1 0 -4.261401 0.709903 -0.080624 15 1 0 0.333520 2.225660 -1.157526 16 1 0 0.947836 -1.684088 -1.030492 17 16 0 2.193277 -0.151756 0.352523 18 8 0 1.583835 1.343143 0.219432 19 8 0 3.109908 -0.757295 -0.625019 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3430309 0.6724938 0.5390973 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 338.6275836388 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003136 0.000088 0.002384 Ang= -0.45 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) = -0.655549947970E-01 A.U. after 17 cycles NFock= 16 Conv=0.93D-08 -V/T= 0.9981 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 0.005932432 0.009252978 -0.000216951 2 6 -0.013660807 -0.004444302 -0.000444434 3 6 -0.001061033 0.003662594 -0.001485688 4 6 0.011116913 0.008097035 0.002326245 5 1 0.000852878 0.000723428 -0.000145059 6 1 -0.001857249 -0.000031828 -0.002491736 7 6 0.000806240 -0.004373176 0.001118169 8 6 -0.004745147 -0.002503608 0.001308645 9 1 0.005426787 -0.000855945 -0.003393163 10 6 -0.002339549 0.002567576 0.000061467 11 6 0.001827390 -0.002273855 -0.000034645 12 1 0.000807269 -0.001247986 0.000083886 13 1 -0.001128547 0.000259496 0.000102562 14 1 0.000263077 -0.000960330 -0.000169074 15 1 -0.002547974 0.001381874 0.000736157 16 1 0.001820120 -0.000882415 0.003939563 17 16 -0.013617838 0.012872565 -0.002636549 18 8 0.009707943 -0.008409840 0.000150542 19 8 0.002397096 -0.012834261 0.001190062 ------------------------------------------------------------------- Cartesian Forces: Max 0.013660807 RMS 0.004941016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014721010 RMS 0.003452307 Search for a local minimum. Step number 24 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 23 24 DE= -5.42D-03 DEPred=-4.60D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 3.1539D+00 8.9949D-01 Trust test= 1.18D+00 RLast= 3.00D-01 DXMaxT set to 1.88D+00 ITU= 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00565 0.01814 0.01831 0.01846 0.02016 Eigenvalues --- 0.02022 0.02125 0.02156 0.02201 0.02291 Eigenvalues --- 0.02654 0.04409 0.05129 0.06539 0.06832 Eigenvalues --- 0.07370 0.09451 0.11138 0.12384 0.12737 Eigenvalues --- 0.13531 0.13985 0.15794 0.16000 0.16102 Eigenvalues --- 0.16295 0.18860 0.21228 0.22010 0.22918 Eigenvalues --- 0.24527 0.25139 0.33438 0.33625 0.33659 Eigenvalues --- 0.33724 0.34056 0.36012 0.37217 0.37248 Eigenvalues --- 0.37683 0.39749 0.40815 0.41301 0.45948 Eigenvalues --- 0.48319 0.48744 0.49256 0.51426 0.63000 Eigenvalues --- 1.10725 RFO step: Lambda=-6.69848389D-03 EMin= 5.64895415D-03 Quartic linear search produced a step of 0.42733. Iteration 1 RMS(Cart)= 0.07491456 RMS(Int)= 0.01075369 Iteration 2 RMS(Cart)= 0.01444022 RMS(Int)= 0.00104329 Iteration 3 RMS(Cart)= 0.00035312 RMS(Int)= 0.00099317 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00099317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87172 -0.01151 -0.00452 0.01614 0.01161 2.88332 R2 2.11372 -0.00248 -0.00409 0.00425 0.00016 2.11388 R3 2.09618 -0.00147 -0.00629 0.00298 -0.00331 2.09286 R4 2.69924 -0.00617 -0.00333 0.00387 0.00074 2.69999 R5 2.65588 -0.00309 -0.00693 0.01270 0.00542 2.66130 R6 2.65343 0.00117 -0.00263 -0.00349 -0.00628 2.64715 R7 2.81795 -0.01035 -0.00073 -0.00523 -0.00589 2.81205 R8 2.67819 -0.00629 0.01065 -0.02099 -0.01054 2.66766 R9 2.11310 -0.00469 -0.01018 0.00793 -0.00224 2.11086 R10 2.12752 -0.00438 -0.00707 0.01355 0.00648 2.13399 R11 3.44455 0.00929 -0.01126 -0.02829 -0.03974 3.40480 R12 2.06194 -0.00018 -0.00089 0.00344 0.00254 2.06448 R13 2.62991 0.00003 -0.00317 0.00897 0.00599 2.63591 R14 2.63065 -0.00103 -0.00015 0.00359 0.00360 2.63425 R15 2.06343 -0.00148 0.00106 -0.00082 0.00024 2.06367 R16 2.64041 0.00424 -0.02748 0.03094 0.00384 2.64425 R17 2.05972 -0.00033 -0.00233 0.00538 0.00305 2.06277 R18 2.05640 0.00025 -0.00351 0.00640 0.00289 2.05930 R19 3.06104 0.00707 0.02677 0.01653 0.04328 3.10432 R20 2.77891 -0.00433 0.00131 0.02781 0.02912 2.80803 A1 1.91061 0.00039 -0.00784 -0.00524 -0.01210 1.89851 A2 1.93609 0.00155 -0.01262 0.00421 -0.00820 1.92789 A3 2.03751 0.00061 0.00558 0.00322 0.00575 2.04326 A4 1.91177 0.00000 0.00369 0.01025 0.01353 1.92530 A5 1.77868 -0.00188 0.00794 -0.01952 -0.01208 1.76659 A6 1.88105 -0.00097 0.00546 0.00620 0.01402 1.89506 A7 2.14347 0.00499 -0.00096 -0.00462 -0.00773 2.13573 A8 2.05128 -0.00520 0.00240 0.00148 0.00572 2.05699 A9 2.08834 0.00020 -0.00135 0.00314 0.00207 2.09041 A10 2.16011 -0.00108 0.00676 -0.01047 -0.00595 2.15416 A11 2.06885 0.00287 -0.00970 0.01029 0.00097 2.06982 A12 2.05238 -0.00184 0.00292 -0.00068 0.00393 2.05631 A13 1.97266 -0.00146 0.00636 0.00732 0.01493 1.98760 A14 1.90370 -0.00220 0.01379 -0.00346 0.00956 1.91325 A15 2.05841 -0.00035 -0.00959 -0.01434 -0.02466 2.03376 A16 1.81706 0.00009 -0.00722 -0.01674 -0.02416 1.79291 A17 1.82136 0.00277 0.00164 0.01529 0.01758 1.83894 A18 1.87309 0.00145 -0.00592 0.01194 0.00612 1.87921 A19 2.07530 0.00196 -0.00364 0.00203 -0.00140 2.07391 A20 2.11523 -0.00164 0.00595 -0.00711 -0.00160 2.11363 A21 2.09264 -0.00032 -0.00231 0.00508 0.00299 2.09563 A22 2.11494 -0.00050 0.00495 -0.00417 0.00026 2.11521 A23 2.07952 0.00031 -0.00017 -0.00341 -0.00332 2.07620 A24 2.08870 0.00019 -0.00480 0.00757 0.00302 2.09173 A25 2.09113 -0.00013 -0.00005 0.00002 0.00002 2.09116 A26 2.10513 -0.00108 0.00473 -0.00970 -0.00499 2.10014 A27 2.08690 0.00121 -0.00468 0.00966 0.00495 2.09185 A28 2.08784 -0.00080 0.00025 -0.00220 -0.00185 2.08598 A29 2.10564 -0.00060 0.00390 -0.00756 -0.00372 2.10193 A30 2.08970 0.00140 -0.00413 0.00976 0.00557 2.09527 A31 1.81073 -0.00317 0.01020 0.03034 0.03796 1.84869 A32 1.67898 0.01472 -0.00062 0.02802 0.02598 1.70496 A33 2.16509 -0.00898 -0.03990 -0.23326 -0.27114 1.89395 A34 2.27767 -0.00177 -0.01970 -0.04879 -0.06947 2.20820 D1 -2.27902 -0.00043 -0.02034 -0.05612 -0.07695 -2.35598 D2 0.87806 -0.00042 -0.02502 -0.05666 -0.08219 0.79587 D3 1.89241 -0.00168 -0.01110 -0.06817 -0.08070 1.81171 D4 -1.23370 -0.00167 -0.01577 -0.06871 -0.08593 -1.31963 D5 -0.27121 -0.00218 -0.01226 -0.08293 -0.09753 -0.36874 D6 2.88587 -0.00217 -0.01694 -0.08347 -0.10276 2.78311 D7 0.30367 0.00333 0.02307 0.11952 0.14142 0.44509 D8 2.38393 0.00283 0.02169 0.10116 0.12111 2.50504 D9 -1.88781 0.00160 0.03126 0.10615 0.13607 -1.75174 D10 -0.05410 -0.00098 -0.01144 -0.02315 -0.03612 -0.09021 D11 -3.12889 -0.00004 -0.01112 -0.00764 -0.01935 3.13494 D12 3.07169 -0.00103 -0.00661 -0.02261 -0.03076 3.04093 D13 -0.00310 -0.00010 -0.00629 -0.00710 -0.01399 -0.01709 D14 -0.01105 0.00015 0.00489 0.00657 0.01171 0.00066 D15 3.13396 0.00017 0.00750 0.00495 0.01308 -3.13614 D16 -3.13766 0.00011 0.00036 0.00612 0.00671 -3.13095 D17 0.00735 0.00013 0.00297 0.00450 0.00809 0.01544 D18 2.46659 0.00341 0.01919 0.09968 0.11940 2.58599 D19 -1.80438 0.00127 0.02240 0.08111 0.10439 -1.69999 D20 0.33678 0.00110 0.01910 0.08361 0.10223 0.43901 D21 -0.74121 0.00264 0.01842 0.08470 0.10265 -0.63856 D22 1.27101 0.00051 0.02163 0.06613 0.08763 1.35864 D23 -2.87102 0.00034 0.01833 0.06863 0.08548 -2.78555 D24 -0.00435 -0.00005 0.00549 0.00399 0.00974 0.00538 D25 3.13044 -0.00014 0.00291 0.00246 0.00524 3.13567 D26 -3.08330 0.00082 0.00561 0.01895 0.02594 -3.05736 D27 0.05149 0.00072 0.00303 0.01742 0.02144 0.07293 D28 -0.27513 0.00075 -0.00675 -0.04835 -0.05308 -0.32820 D29 -2.49744 0.00572 0.03316 0.18260 0.21758 -2.27986 D30 -2.48039 0.00060 -0.00989 -0.06092 -0.07011 -2.55050 D31 1.58048 0.00557 0.03003 0.17004 0.20054 1.78102 D32 1.88145 -0.00124 -0.00020 -0.05335 -0.05301 1.82844 D33 -0.34087 0.00373 0.03972 0.17760 0.21765 -0.12322 D34 -0.00406 -0.00003 0.00120 0.00140 0.00250 -0.00156 D35 3.13818 0.00002 -0.00157 0.00209 0.00030 3.13848 D36 3.14099 -0.00002 0.00383 -0.00022 0.00390 -3.13829 D37 0.00004 0.00004 0.00106 0.00047 0.00171 0.00174 D38 0.00769 0.00014 -0.00129 0.00182 0.00069 0.00838 D39 -3.14119 0.00001 -0.00155 -0.00035 -0.00203 3.13996 D40 -3.12707 0.00023 0.00130 0.00339 0.00526 -3.12181 D41 0.00724 0.00011 0.00104 0.00122 0.00253 0.00977 D42 -0.00345 -0.00010 -0.00206 -0.00453 -0.00686 -0.01031 D43 3.13751 -0.00015 0.00072 -0.00522 -0.00468 3.13283 D44 -3.13783 0.00004 -0.00183 -0.00231 -0.00411 3.14124 D45 0.00313 -0.00002 0.00094 -0.00300 -0.00193 0.00120 D46 -0.03734 -0.00314 -0.01223 -0.05354 -0.06494 -0.10229 D47 1.83761 0.00922 -0.02381 -0.10274 -0.12444 1.71317 Item Value Threshold Converged? Maximum Force 0.014721 0.000450 NO RMS Force 0.003452 0.000300 NO Maximum Displacement 0.442531 0.001800 NO RMS Displacement 0.084431 0.001200 NO Predicted change in Energy=-5.181168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.514230 -1.195559 -0.014656 2 6 0 -2.821542 0.163673 0.011909 3 6 0 -3.538010 1.373619 0.089432 4 6 0 -5.023248 1.451328 0.040505 5 1 0 -0.882872 -0.760433 -0.126269 6 1 0 -2.981031 -1.885162 0.686376 7 6 0 -1.422592 0.186841 -0.056421 8 6 0 -2.815463 2.586034 0.117149 9 1 0 -5.452021 2.292043 0.638070 10 6 0 -1.422581 2.597787 0.062922 11 6 0 -0.719789 1.391438 -0.030756 12 1 0 -3.365223 3.528039 0.171559 13 1 0 -0.878107 3.543641 0.083764 14 1 0 0.368742 1.396576 -0.081641 15 1 0 -3.510285 -1.612085 -1.040831 16 1 0 -5.355660 1.698056 -1.010142 17 16 0 -5.923670 -0.017318 0.568329 18 8 0 -4.847216 -1.256111 0.496096 19 8 0 -6.839059 -0.119021 -0.597756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525789 0.000000 3 C 2.571396 1.408299 0.000000 4 C 3.047324 2.550761 1.488074 0.000000 5 H 2.669426 2.152094 3.413278 4.697064 0.000000 6 H 1.118615 2.162885 3.359498 3.964841 2.515488 7 C 2.507534 1.400810 2.429961 3.817466 1.092476 8 C 3.847868 2.424653 1.411662 2.483495 3.872079 9 H 4.042826 3.441141 2.192702 1.117019 5.547877 10 C 4.332492 2.807954 2.444244 3.778846 3.406570 11 C 3.808111 2.434460 2.820840 4.304466 2.160154 12 H 4.729615 3.411749 2.162897 2.660630 4.964046 13 H 5.423914 3.899524 3.432799 4.643473 4.309198 14 H 4.669168 3.421508 3.910564 5.393652 2.494237 15 H 1.107495 2.176223 3.192600 3.583691 2.909473 16 H 3.571395 3.133795 2.148993 1.129261 5.179887 17 S 2.744726 3.156827 2.802752 1.801744 5.142405 18 O 1.428771 2.520631 2.965616 2.751140 4.043397 19 O 3.543081 4.073334 3.687428 2.484057 6.009149 6 7 8 9 10 6 H 0.000000 7 C 2.696976 0.000000 8 C 4.510324 2.779629 0.000000 9 H 4.853572 4.598966 2.703558 0.000000 10 C 4.786888 2.413898 1.393987 4.081747 0.000000 11 C 4.045195 1.394863 2.416772 4.863377 1.399275 12 H 5.451182 3.871613 1.092049 2.469827 2.156624 13 H 5.852976 3.403560 2.161360 4.774352 1.091570 14 H 4.751909 2.161706 3.404922 5.933054 2.161630 15 H 1.826999 2.926373 4.409977 4.672394 4.826987 16 H 4.621308 4.319997 2.917514 1.754625 4.174936 17 S 3.487391 4.548813 4.079455 2.358064 5.230106 18 O 1.978525 3.757052 4.362762 3.602129 5.173809 19 O 4.433128 5.452037 4.900789 3.043743 6.095554 11 12 13 14 15 11 C 0.000000 12 H 3.406511 0.000000 13 H 2.161055 2.488714 0.000000 14 H 1.089732 4.306941 2.488348 0.000000 15 H 4.222353 5.283163 5.896998 5.001894 0.000000 16 H 4.748106 2.950779 4.965007 5.807046 3.789905 17 S 5.424378 4.390061 6.194589 6.481976 3.310152 18 O 4.931809 5.018936 6.241912 5.880200 2.067909 19 O 6.328384 5.095138 7.029403 7.383482 3.675091 16 17 18 19 16 H 0.000000 17 S 2.399316 0.000000 18 O 3.354753 1.642734 0.000000 19 O 2.381660 1.485946 2.541047 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363230 1.734242 -0.147455 2 6 0 -0.796201 0.744766 -0.078970 3 6 0 -0.595904 -0.646287 0.011352 4 6 0 0.744651 -1.287943 -0.063178 5 1 0 -2.236114 2.339503 -0.201323 6 1 0 0.152561 2.584462 0.548278 7 6 0 -2.098654 1.258685 -0.121069 8 6 0 -1.726664 -1.488710 0.078384 9 1 0 0.833759 -2.221068 0.544333 10 6 0 -3.018787 -0.966396 0.050025 11 6 0 -3.208240 0.415887 -0.056620 12 1 0 -1.578304 -2.568709 0.142908 13 1 0 -3.883216 -1.630979 0.101185 14 1 0 -4.216693 0.827703 -0.087371 15 1 0 0.493207 2.107295 -1.182097 16 1 0 0.930665 -1.656666 -1.114212 17 16 0 2.151781 -0.269940 0.416337 18 8 0 1.630234 1.285797 0.337297 19 8 0 3.006647 -0.541795 -0.768288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3468696 0.6833539 0.5533847 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6630466721 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.015915 -0.000159 0.009130 Ang= -2.10 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) = -0.694313790199E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9980 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 0.008243114 0.010251291 0.002549145 2 6 -0.017766462 -0.005510137 0.000938800 3 6 0.000646571 0.001522032 -0.002997192 4 6 0.008078164 0.010779404 0.002062768 5 1 0.000942606 0.001525069 -0.000112604 6 1 -0.001550064 -0.001072645 -0.003185170 7 6 0.002335392 -0.003283654 0.001291762 8 6 -0.002778308 -0.000000529 0.001109100 9 1 0.006061577 -0.000592937 -0.001719711 10 6 -0.000582897 0.000646121 -0.000046762 11 6 -0.000129730 -0.001022059 0.000113116 12 1 0.001442758 -0.000801188 0.000073807 13 1 -0.001128789 -0.000900328 0.000104313 14 1 -0.000825192 -0.000482940 -0.000152606 15 1 -0.003233719 0.000598322 0.000641989 16 1 0.003357412 -0.001565544 0.003299333 17 16 -0.019228790 -0.001779494 -0.020518126 18 8 0.015475101 -0.003694849 0.004080425 19 8 0.000641258 -0.004615936 0.012467612 ------------------------------------------------------------------- Cartesian Forces: Max 0.020518126 RMS 0.006058140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014847630 RMS 0.003595884 Search for a local minimum. Step number 25 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 24 25 DE= -3.88D-03 DEPred=-5.18D-03 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 6.47D-01 DXNew= 3.1539D+00 1.9418D+00 Trust test= 7.48D-01 RLast= 6.47D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01065 0.01816 0.01849 0.01924 0.02021 Eigenvalues --- 0.02032 0.02126 0.02155 0.02205 0.02292 Eigenvalues --- 0.03936 0.04407 0.05247 0.06411 0.06681 Eigenvalues --- 0.07381 0.07415 0.11056 0.12274 0.12775 Eigenvalues --- 0.13258 0.13958 0.15779 0.16000 0.16079 Eigenvalues --- 0.16255 0.18418 0.20956 0.22007 0.22868 Eigenvalues --- 0.24436 0.25037 0.32785 0.33583 0.33659 Eigenvalues --- 0.33696 0.33938 0.36027 0.37217 0.37250 Eigenvalues --- 0.37677 0.39679 0.40736 0.41217 0.45284 Eigenvalues --- 0.48180 0.48539 0.49076 0.50364 0.62446 Eigenvalues --- 0.97116 RFO step: Lambda=-6.87082827D-03 EMin= 1.06496658D-02 Quartic linear search produced a step of -0.07681. Iteration 1 RMS(Cart)= 0.05211896 RMS(Int)= 0.00410403 Iteration 2 RMS(Cart)= 0.00366014 RMS(Int)= 0.00115099 Iteration 3 RMS(Cart)= 0.00001316 RMS(Int)= 0.00115096 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00115096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88332 -0.01365 -0.00089 -0.01868 -0.02007 2.86325 R2 2.11388 -0.00207 -0.00001 -0.01902 -0.01903 2.09485 R3 2.09286 -0.00083 0.00025 -0.01465 -0.01439 2.07847 R4 2.69999 -0.00667 -0.00006 -0.00643 -0.00673 2.69326 R5 2.66130 -0.00414 -0.00042 0.00035 -0.00018 2.66112 R6 2.64715 0.00214 0.00048 -0.00059 -0.00018 2.64696 R7 2.81205 -0.00778 0.00045 -0.02259 -0.02163 2.79042 R8 2.66766 -0.00258 0.00081 -0.00248 -0.00168 2.66597 R9 2.11086 -0.00369 0.00017 -0.04126 -0.04109 2.06977 R10 2.13399 -0.00440 -0.00050 -0.03661 -0.03711 2.09688 R11 3.40480 0.01260 0.00305 0.02597 0.02934 3.43414 R12 2.06448 -0.00085 -0.00020 -0.00019 -0.00039 2.06409 R13 2.63591 -0.00164 -0.00046 0.00178 0.00134 2.63725 R14 2.63425 -0.00164 -0.00028 0.00043 0.00022 2.63447 R15 2.06367 -0.00141 -0.00002 -0.00225 -0.00226 2.06141 R16 2.64425 0.00022 -0.00029 -0.01784 -0.01804 2.62621 R17 2.06277 -0.00134 -0.00023 -0.00046 -0.00070 2.06207 R18 2.05930 -0.00082 -0.00022 -0.00068 -0.00090 2.05839 R19 3.10432 0.00859 -0.00332 0.03805 0.03462 3.13893 R20 2.80803 -0.00986 -0.00224 -0.00916 -0.01140 2.79663 A1 1.89851 0.00112 0.00093 0.00377 0.00558 1.90409 A2 1.92789 0.00264 0.00063 -0.01986 -0.01966 1.90824 A3 2.04326 -0.00064 -0.00044 -0.00171 -0.00335 2.03991 A4 1.92530 -0.00084 -0.00104 0.00703 0.00594 1.93124 A5 1.76659 -0.00082 0.00093 0.01553 0.01620 1.78280 A6 1.89506 -0.00182 -0.00108 -0.00086 -0.00123 1.89384 A7 2.13573 0.00617 0.00059 0.01199 0.01165 2.14739 A8 2.05699 -0.00553 -0.00044 -0.01136 -0.01120 2.04580 A9 2.09041 -0.00064 -0.00016 -0.00046 -0.00044 2.08997 A10 2.15416 -0.00134 0.00046 0.02257 0.02301 2.17717 A11 2.06982 0.00219 -0.00007 -0.00795 -0.00825 2.06157 A12 2.05631 -0.00085 -0.00030 -0.01338 -0.01360 2.04270 A13 1.98760 -0.00361 -0.00115 -0.00204 -0.00340 1.98420 A14 1.91325 -0.00215 -0.00073 0.05198 0.05071 1.96396 A15 2.03376 0.00045 0.00189 -0.05597 -0.05314 1.98061 A16 1.79291 0.00123 0.00186 -0.00918 -0.00734 1.78556 A17 1.83894 0.00378 -0.00135 0.03228 0.03047 1.86942 A18 1.87921 0.00069 -0.00047 -0.01345 -0.01358 1.86563 A19 2.07391 0.00213 0.00011 0.00108 0.00129 2.07520 A20 2.11363 -0.00100 0.00012 0.00301 0.00293 2.11656 A21 2.09563 -0.00113 -0.00023 -0.00409 -0.00422 2.09141 A22 2.11521 -0.00086 -0.00002 0.00661 0.00649 2.12170 A23 2.07620 0.00130 0.00026 -0.00361 -0.00331 2.07289 A24 2.09173 -0.00044 -0.00023 -0.00304 -0.00324 2.08849 A25 2.09116 0.00013 0.00000 0.00051 0.00052 2.09167 A26 2.10014 -0.00062 0.00038 -0.00701 -0.00663 2.09351 A27 2.09185 0.00049 -0.00038 0.00650 0.00611 2.09796 A28 2.08598 0.00017 0.00014 -0.00208 -0.00198 2.08400 A29 2.10193 -0.00059 0.00029 -0.00503 -0.00473 2.09720 A30 2.09527 0.00042 -0.00043 0.00710 0.00669 2.10196 A31 1.84869 -0.00656 -0.00292 0.05226 0.04671 1.89540 A32 1.70496 0.01485 -0.00200 0.13856 0.13388 1.83884 A33 1.89395 0.00064 0.02083 -0.00041 0.01243 1.90638 A34 2.20820 0.00161 0.00534 -0.06342 -0.05820 2.15000 D1 -2.35598 -0.00052 0.00591 -0.07674 -0.07131 -2.42729 D2 0.79587 -0.00085 0.00631 -0.09561 -0.08964 0.70623 D3 1.81171 -0.00185 0.00620 -0.07547 -0.06995 1.74176 D4 -1.31963 -0.00218 0.00660 -0.09434 -0.08828 -1.40791 D5 -0.36874 -0.00114 0.00749 -0.05533 -0.04867 -0.41740 D6 2.78311 -0.00147 0.00789 -0.07420 -0.06699 2.71612 D7 0.44509 0.00339 -0.01086 0.11269 0.10019 0.54527 D8 2.50504 0.00390 -0.00930 0.12710 0.11656 2.62160 D9 -1.75174 0.00187 -0.01045 0.14199 0.13051 -1.62123 D10 -0.09021 -0.00085 0.00277 -0.03159 -0.02910 -0.11932 D11 3.13494 -0.00069 0.00149 -0.04864 -0.04726 3.08769 D12 3.04093 -0.00055 0.00236 -0.01243 -0.01039 3.03054 D13 -0.01709 -0.00039 0.00107 -0.02948 -0.02854 -0.04563 D14 0.00066 0.00045 -0.00090 0.02876 0.02777 0.02843 D15 -3.13614 0.00055 -0.00101 0.03096 0.03001 -3.10613 D16 -3.13095 0.00009 -0.00052 0.01032 0.00999 -3.12096 D17 0.01544 0.00020 -0.00062 0.01252 0.01223 0.02767 D18 2.58599 0.00192 -0.00917 0.01515 0.00629 2.59228 D19 -1.69999 -0.00009 -0.00802 0.03622 0.02869 -1.67130 D20 0.43901 -0.00059 -0.00785 0.01929 0.01104 0.45005 D21 -0.63856 0.00189 -0.00789 0.03230 0.02447 -0.61409 D22 1.35864 -0.00011 -0.00673 0.05336 0.04688 1.40552 D23 -2.78555 -0.00062 -0.00657 0.03643 0.02923 -2.75632 D24 0.00538 0.00028 -0.00075 0.02641 0.02570 0.03108 D25 3.13567 0.00015 -0.00040 0.02121 0.02070 -3.12682 D26 -3.05736 0.00047 -0.00199 0.00860 0.00719 -3.05017 D27 0.07293 0.00033 -0.00165 0.00339 0.00219 0.07512 D28 -0.32820 0.00326 0.00408 0.03889 0.04519 -0.28301 D29 -2.27986 -0.00109 -0.01671 -0.02431 -0.04380 -2.32366 D30 -2.55050 0.00458 0.00539 0.05523 0.06315 -2.48735 D31 1.78102 0.00023 -0.01540 -0.00797 -0.02583 1.75519 D32 1.82844 0.00129 0.00407 0.05698 0.06397 1.89242 D33 -0.12322 -0.00306 -0.01672 -0.00622 -0.02501 -0.14823 D34 -0.00156 0.00008 -0.00019 0.00866 0.00837 0.00682 D35 3.13848 0.00002 -0.00002 0.00223 0.00212 3.14060 D36 -3.13829 0.00018 -0.00030 0.01087 0.01062 -3.12767 D37 0.00174 0.00011 -0.00013 0.00444 0.00437 0.00611 D38 0.00838 0.00001 -0.00005 -0.00563 -0.00559 0.00279 D39 3.13996 -0.00005 0.00016 -0.00537 -0.00525 3.13471 D40 -3.12181 0.00014 -0.00040 -0.00038 -0.00055 -3.12236 D41 0.00977 0.00007 -0.00019 -0.00011 -0.00021 0.00957 D42 -0.01031 -0.00018 0.00053 -0.01205 -0.01164 -0.02195 D43 3.13283 -0.00012 0.00036 -0.00564 -0.00536 3.12747 D44 3.14124 -0.00011 0.00032 -0.01224 -0.01191 3.12933 D45 0.00120 -0.00005 0.00015 -0.00582 -0.00563 -0.00443 D46 -0.10229 -0.00487 0.00499 -0.09939 -0.09536 -0.19765 D47 1.71317 0.00927 0.00956 0.07743 0.08607 1.79923 Item Value Threshold Converged? Maximum Force 0.014848 0.000450 NO RMS Force 0.003596 0.000300 NO Maximum Displacement 0.259937 0.001800 NO RMS Displacement 0.051502 0.001200 NO Predicted change in Energy=-3.898500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.509038 -1.188610 -0.011035 2 6 0 -2.833289 0.167513 -0.005817 3 6 0 -3.546115 1.380204 0.059747 4 6 0 -5.016263 1.497205 -0.013772 5 1 0 -0.895583 -0.761828 -0.130218 6 1 0 -2.931647 -1.883989 0.630792 7 6 0 -1.433746 0.186064 -0.059958 8 6 0 -2.809618 2.581694 0.125132 9 1 0 -5.420307 2.335964 0.563170 10 6 0 -1.415995 2.586263 0.088825 11 6 0 -0.723004 1.386335 -0.017393 12 1 0 -3.351037 3.526451 0.190365 13 1 0 -0.872946 3.531626 0.134708 14 1 0 0.365404 1.379652 -0.059803 15 1 0 -3.560834 -1.565677 -1.042960 16 1 0 -5.374059 1.721819 -1.039829 17 16 0 -5.890016 0.001052 0.534456 18 8 0 -4.811350 -1.261779 0.563296 19 8 0 -6.914416 -0.256574 -0.502068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515167 0.000000 3 C 2.570056 1.408204 0.000000 4 C 3.079828 2.556076 1.476629 0.000000 5 H 2.650753 2.152638 3.413166 4.700723 0.000000 6 H 1.108546 2.150257 3.370255 4.024123 2.446209 7 C 2.489771 1.400713 2.429486 3.815188 1.092270 8 C 3.837046 2.417846 1.410773 2.462660 3.861071 9 H 4.050344 3.423243 2.163218 1.095277 5.527226 10 C 4.317460 2.805001 2.448027 3.762779 3.395367 11 C 3.793727 2.436999 2.824171 4.294693 2.158036 12 H 4.722004 3.404265 2.159049 2.632963 4.951905 13 H 5.408405 3.896146 3.432211 4.618224 4.301680 14 H 4.648618 3.421086 3.913345 5.383148 2.486158 15 H 1.099878 2.146843 3.145536 3.543833 2.929647 16 H 3.606566 3.152866 2.160359 1.109623 5.201216 17 S 2.716968 3.108566 2.760666 1.817270 5.095894 18 O 1.425211 2.505891 2.972281 2.826126 4.008009 19 O 3.564604 4.133003 3.786836 2.630049 6.051438 6 7 8 9 10 6 H 0.000000 7 C 2.646878 0.000000 8 C 4.495877 2.768813 0.000000 9 H 4.899593 4.571984 2.658563 0.000000 10 C 4.751219 2.404871 1.394104 4.040071 0.000000 11 C 3.999159 1.395571 2.408974 4.827371 1.389728 12 H 5.444514 3.859644 1.090851 2.416221 2.153753 13 H 5.814916 3.397820 2.157119 4.721407 1.091201 14 H 4.690290 2.159072 3.399982 5.897210 2.156706 15 H 1.816217 2.925644 4.373723 4.610868 4.808313 16 H 4.664569 4.341055 2.944975 1.717242 4.205639 17 S 3.509217 4.499544 4.039320 2.381862 5.186402 18 O 1.981157 3.727319 4.355594 3.648916 5.153735 19 O 4.449078 5.516261 5.029762 3.176216 6.217999 11 12 13 14 15 11 C 0.000000 12 H 3.395558 0.000000 13 H 2.155897 2.478721 0.000000 14 H 1.089254 4.299217 2.490450 0.000000 15 H 4.221308 5.243556 5.881679 5.005687 0.000000 16 H 4.773913 2.977028 4.991489 5.832579 3.754388 17 S 5.377877 4.358125 6.147824 6.433037 3.219934 18 O 4.905536 5.019835 6.218637 5.845014 2.058204 19 O 6.423990 5.242939 7.159281 7.474531 3.640443 16 17 18 19 16 H 0.000000 17 S 2.388645 0.000000 18 O 3.433440 1.661052 0.000000 19 O 2.564357 1.479915 2.562874 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366085 1.720915 -0.152387 2 6 0 -0.783159 0.734709 -0.103745 3 6 0 -0.596185 -0.658568 -0.020922 4 6 0 0.710717 -1.339349 -0.115670 5 1 0 -2.209903 2.342523 -0.218576 6 1 0 0.120081 2.596064 0.482018 7 6 0 -2.080806 1.261171 -0.134523 8 6 0 -1.739834 -1.477771 0.085165 9 1 0 0.771023 -2.260089 0.474442 10 6 0 -3.026160 -0.940453 0.071782 11 6 0 -3.200814 0.432716 -0.051697 12 1 0 -1.606642 -2.557581 0.164064 13 1 0 -3.892578 -1.599287 0.149096 14 1 0 -4.201783 0.861580 -0.076442 15 1 0 0.535177 2.031960 -1.193728 16 1 0 0.928017 -1.701458 -1.141789 17 16 0 2.110232 -0.292528 0.382320 18 8 0 1.608064 1.290714 0.398651 19 8 0 3.128667 -0.469898 -0.676679 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3716293 0.6817045 0.5512179 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4572538160 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002900 0.002954 0.000895 Ang= -0.49 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) = -0.710772933817E-01 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 0.9979 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 0.004800441 0.007823422 -0.001453581 2 6 -0.012764402 -0.001173831 0.003236083 3 6 0.009525427 0.004391098 -0.003320397 4 6 -0.000546628 -0.011458003 -0.005185290 5 1 0.000914432 0.001201799 -0.000013674 6 1 -0.000226962 -0.004463762 0.000002298 7 6 0.002854106 -0.003276344 0.001092977 8 6 -0.002953034 0.001507838 -0.000027707 9 1 -0.000188161 0.004734754 0.005676416 10 6 -0.003614699 0.007755465 0.000578146 11 6 0.003783220 -0.007657832 -0.000422623 12 1 0.001171442 0.000157202 0.000075755 13 1 -0.000545195 -0.000410403 0.000113273 14 1 -0.000138334 -0.000288653 -0.000200341 15 1 -0.002500784 -0.003293976 -0.003616147 16 1 0.004023315 0.001372702 -0.004995754 17 16 -0.028251235 -0.007696718 0.001963019 18 8 0.011965990 0.006183815 -0.000288776 19 8 0.012691060 0.004591428 0.006786322 ------------------------------------------------------------------- Cartesian Forces: Max 0.028251235 RMS 0.006129457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014337161 RMS 0.003235523 Search for a local minimum. Step number 26 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 25 26 DE= -1.65D-03 DEPred=-3.90D-03 R= 4.22D-01 Trust test= 4.22D-01 RLast= 3.93D-01 DXMaxT set to 1.94D+00 ITU= 0 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01032 0.01820 0.01849 0.01926 0.02021 Eigenvalues --- 0.02036 0.02125 0.02153 0.02207 0.02292 Eigenvalues --- 0.04107 0.04612 0.05341 0.06768 0.06813 Eigenvalues --- 0.07412 0.10881 0.12063 0.12251 0.12679 Eigenvalues --- 0.13528 0.13999 0.15800 0.15999 0.16069 Eigenvalues --- 0.16312 0.19090 0.21039 0.22006 0.22855 Eigenvalues --- 0.24418 0.24958 0.32811 0.33646 0.33659 Eigenvalues --- 0.33699 0.34047 0.36251 0.37224 0.37294 Eigenvalues --- 0.37707 0.39709 0.40719 0.41516 0.45401 Eigenvalues --- 0.47606 0.48479 0.49701 0.50371 0.62362 Eigenvalues --- 0.83711 RFO step: Lambda=-2.67514427D-03 EMin= 1.03240096D-02 Quartic linear search produced a step of -0.34509. Iteration 1 RMS(Cart)= 0.02054903 RMS(Int)= 0.00058017 Iteration 2 RMS(Cart)= 0.00060756 RMS(Int)= 0.00033606 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00033606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86325 -0.00614 0.00693 -0.01704 -0.01021 2.85304 R2 2.09485 0.00268 0.00657 -0.00127 0.00530 2.10015 R3 2.07847 0.00464 0.00497 0.00350 0.00847 2.08694 R4 2.69326 -0.00242 0.00232 -0.00510 -0.00269 2.69057 R5 2.66112 -0.00279 0.00006 -0.00541 -0.00563 2.65549 R6 2.64696 0.00320 0.00006 0.00466 0.00474 2.65170 R7 2.79042 0.00290 0.00746 -0.00144 0.00576 2.79619 R8 2.66597 0.00021 0.00058 -0.00092 -0.00033 2.66565 R9 2.06977 0.00669 0.01418 -0.00360 0.01058 2.08035 R10 2.09688 0.00360 0.01281 -0.00832 0.00449 2.10137 R11 3.43414 0.00617 -0.01013 0.03300 0.02303 3.45718 R12 2.06409 -0.00059 0.00013 -0.00151 -0.00138 2.06272 R13 2.63725 -0.00049 -0.00046 -0.00052 -0.00099 2.63625 R14 2.63447 -0.00002 -0.00008 -0.00084 -0.00093 2.63354 R15 2.06141 -0.00044 0.00078 -0.00165 -0.00087 2.06054 R16 2.62621 0.00872 0.00623 0.01092 0.01712 2.64332 R17 2.06207 -0.00062 0.00024 -0.00107 -0.00083 2.06125 R18 2.05839 -0.00013 0.00031 -0.00023 0.00008 2.05847 R19 3.13893 0.00411 -0.01195 0.01470 0.00309 3.14202 R20 2.79663 -0.01434 0.00393 -0.01435 -0.01041 2.78622 A1 1.90409 0.00279 -0.00193 0.01797 0.01556 1.91965 A2 1.90824 0.00324 0.00678 0.01357 0.02049 1.92873 A3 2.03991 -0.00149 0.00116 -0.01266 -0.01096 2.02895 A4 1.93124 -0.00188 -0.00205 -0.00989 -0.01215 1.91909 A5 1.78280 -0.00112 -0.00559 -0.00131 -0.00642 1.77638 A6 1.89384 -0.00198 0.00042 -0.00932 -0.00948 1.88436 A7 2.14739 0.00198 -0.00402 -0.00280 -0.00684 2.14055 A8 2.04580 -0.00240 0.00386 0.00060 0.00446 2.05025 A9 2.08997 0.00042 0.00015 0.00220 0.00241 2.09238 A10 2.17717 -0.00410 -0.00794 -0.00622 -0.01419 2.16297 A11 2.06157 0.00312 0.00285 0.00534 0.00826 2.06983 A12 2.04270 0.00100 0.00469 0.00154 0.00626 2.04896 A13 1.98420 -0.00355 0.00117 -0.01745 -0.01651 1.96769 A14 1.96396 -0.00552 -0.01750 -0.00442 -0.02151 1.94245 A15 1.98061 0.00645 0.01834 0.00968 0.02775 2.00836 A16 1.78556 0.00267 0.00253 0.01648 0.01890 1.80447 A17 1.86942 -0.00279 -0.01052 -0.00310 -0.01326 1.85615 A18 1.86563 0.00268 0.00469 0.00007 0.00473 1.87036 A19 2.07520 0.00208 -0.00044 0.00763 0.00718 2.08237 A20 2.11656 -0.00130 -0.00101 -0.00509 -0.00608 2.11048 A21 2.09141 -0.00078 0.00146 -0.00253 -0.00108 2.09032 A22 2.12170 -0.00163 -0.00224 -0.00447 -0.00668 2.11501 A23 2.07289 0.00194 0.00114 0.00505 0.00618 2.07906 A24 2.08849 -0.00031 0.00112 -0.00055 0.00056 2.08904 A25 2.09167 -0.00052 -0.00018 0.00057 0.00037 2.09205 A26 2.09351 -0.00002 0.00229 -0.00342 -0.00112 2.09239 A27 2.09796 0.00055 -0.00211 0.00287 0.00076 2.09872 A28 2.08400 -0.00006 0.00068 0.00118 0.00184 2.08584 A29 2.09720 -0.00028 0.00163 -0.00344 -0.00179 2.09540 A30 2.10196 0.00034 -0.00231 0.00226 -0.00003 2.10193 A31 1.89540 -0.01203 -0.01612 -0.03434 -0.04947 1.84593 A32 1.83884 -0.00301 -0.04620 -0.00306 -0.04857 1.79027 A33 1.90638 0.00273 -0.00429 0.02579 0.02165 1.92803 A34 2.15000 0.00841 0.02008 0.00941 0.02932 2.17932 D1 -2.42729 -0.00010 0.02461 -0.05942 -0.03428 -2.46156 D2 0.70623 0.00040 0.03093 -0.05863 -0.02728 0.67895 D3 1.74176 -0.00152 0.02414 -0.06678 -0.04223 1.69953 D4 -1.40791 -0.00101 0.03046 -0.06599 -0.03523 -1.44313 D5 -0.41740 -0.00044 0.01679 -0.05597 -0.03819 -0.45560 D6 2.71612 0.00007 0.02312 -0.05518 -0.03119 2.68492 D7 0.54527 0.00137 -0.03457 0.08562 0.05179 0.59707 D8 2.62160 0.00327 -0.04022 0.10030 0.06083 2.68243 D9 -1.62123 -0.00021 -0.04504 0.08463 0.04033 -1.58090 D10 -0.11932 0.00146 0.01004 0.00649 0.01697 -0.10234 D11 3.08769 0.00096 0.01631 -0.00606 0.01033 3.09802 D12 3.03054 0.00095 0.00359 0.00569 0.00980 3.04035 D13 -0.04563 0.00045 0.00985 -0.00686 0.00316 -0.04248 D14 0.02843 -0.00049 -0.00958 0.00396 -0.00561 0.02282 D15 -3.10613 -0.00082 -0.01036 0.00182 -0.00865 -3.11478 D16 -3.12096 0.00001 -0.00345 0.00470 0.00115 -3.11981 D17 0.02767 -0.00032 -0.00422 0.00256 -0.00190 0.02577 D18 2.59228 0.00084 -0.00217 0.01113 0.00847 2.60074 D19 -1.67130 -0.00191 -0.00990 0.01750 0.00728 -1.66402 D20 0.45005 0.00229 -0.00381 0.02150 0.01770 0.46774 D21 -0.61409 0.00141 -0.00845 0.02369 0.01512 -0.59897 D22 1.40552 -0.00134 -0.01618 0.03006 0.01393 1.41945 D23 -2.75632 0.00286 -0.01009 0.03407 0.02435 -2.73197 D24 0.03108 -0.00039 -0.00887 0.00607 -0.00282 0.02826 D25 -3.12682 -0.00003 -0.00714 0.00819 0.00115 -3.12566 D26 -3.05017 -0.00065 -0.00248 -0.00520 -0.00824 -3.05842 D27 0.07512 -0.00029 -0.00076 -0.00308 -0.00427 0.07085 D28 -0.28301 -0.00302 -0.01560 0.00270 -0.01384 -0.29685 D29 -2.32366 0.00114 0.01511 -0.00915 0.00570 -2.31796 D30 -2.48735 -0.00081 -0.02179 0.02090 -0.00147 -2.48882 D31 1.75519 0.00335 0.00892 0.00905 0.01807 1.77326 D32 1.89242 -0.00379 -0.02208 0.00358 -0.01913 1.87329 D33 -0.14823 0.00037 0.00863 -0.00827 0.00041 -0.14782 D34 0.00682 -0.00007 -0.00289 0.00246 -0.00035 0.00646 D35 3.14060 0.00020 -0.00073 0.00340 0.00274 -3.13984 D36 -3.12767 -0.00041 -0.00367 0.00026 -0.00344 -3.13112 D37 0.00611 -0.00014 -0.00151 0.00121 -0.00035 0.00576 D38 0.00279 0.00008 0.00193 -0.00108 0.00075 0.00353 D39 3.13471 0.00022 0.00181 0.00079 0.00262 3.13734 D40 -3.12236 -0.00030 0.00019 -0.00327 -0.00330 -3.12566 D41 0.00957 -0.00016 0.00007 -0.00140 -0.00143 0.00814 D42 -0.02195 0.00019 0.00402 -0.00318 0.00092 -0.02103 D43 3.12747 -0.00007 0.00185 -0.00410 -0.00218 3.12529 D44 3.12933 0.00005 0.00411 -0.00502 -0.00095 3.12838 D45 -0.00443 -0.00021 0.00194 -0.00594 -0.00405 -0.00848 D46 -0.19765 0.00068 0.03291 -0.05654 -0.02340 -0.22105 D47 1.79923 -0.00789 -0.02970 -0.06495 -0.09529 1.70394 Item Value Threshold Converged? Maximum Force 0.014337 0.000450 NO RMS Force 0.003236 0.000300 NO Maximum Displacement 0.080511 0.001800 NO RMS Displacement 0.020735 0.001200 NO Predicted change in Energy=-2.047049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.510449 -1.177749 -0.019969 2 6 0 -2.827609 0.168682 -0.004708 3 6 0 -3.539247 1.378862 0.056017 4 6 0 -5.014176 1.474098 -0.014445 5 1 0 -0.882666 -0.760827 -0.120369 6 1 0 -2.935288 -1.902381 0.595819 7 6 0 -1.425290 0.183864 -0.052661 8 6 0 -2.813127 2.586540 0.119683 9 1 0 -5.413548 2.324875 0.558799 10 6 0 -1.419863 2.593217 0.089272 11 6 0 -0.719532 1.386468 -0.010218 12 1 0 -3.356551 3.529793 0.182231 13 1 0 -0.879763 3.539734 0.135778 14 1 0 0.369029 1.381947 -0.050006 15 1 0 -3.603438 -1.552694 -1.054562 16 1 0 -5.356457 1.679555 -1.052313 17 16 0 -5.915378 -0.007682 0.567864 18 8 0 -4.797269 -1.238135 0.586352 19 8 0 -6.903234 -0.224779 -0.504925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509762 0.000000 3 C 2.557902 1.405223 0.000000 4 C 3.048527 2.546621 1.479679 0.000000 5 H 2.662546 2.158742 3.415670 4.698456 0.000000 6 H 1.111349 2.159058 3.379750 4.011834 2.455469 7 C 2.490572 1.403221 2.430771 3.813957 1.091543 8 C 3.830879 2.421098 1.410599 2.469845 3.871584 9 H 4.028044 3.413764 2.158874 1.100876 5.523741 10 C 4.313082 2.805165 2.442858 3.765936 3.403254 11 C 3.790056 2.434547 2.820503 4.295540 2.156298 12 H 4.714395 3.407608 2.162363 2.648072 4.961964 13 H 5.403649 3.895874 3.427621 4.624153 4.308183 14 H 4.647935 3.419438 3.909715 5.384111 2.482573 15 H 1.104361 2.160380 3.135526 3.497641 2.983685 16 H 3.554950 3.126545 2.149666 1.111998 5.180617 17 S 2.738300 3.145355 2.798301 1.829459 5.135083 18 O 1.423790 2.491596 2.951703 2.786434 4.006419 19 O 3.557291 4.125015 3.768651 2.587526 6.056605 6 7 8 9 10 6 H 0.000000 7 C 2.655756 0.000000 8 C 4.515755 2.780044 0.000000 9 H 4.900290 4.567714 2.650186 0.000000 10 C 4.771111 2.413536 1.393612 4.030135 0.000000 11 C 4.011656 1.395046 2.416647 4.820599 1.398786 12 H 5.464159 3.870424 1.090389 2.413477 2.153271 13 H 5.835533 3.405139 2.155629 4.712753 1.090764 14 H 4.703446 2.157542 3.406751 5.890497 2.164880 15 H 1.814515 2.960367 4.374551 4.573289 4.823374 16 H 4.626950 4.323248 2.943591 1.736485 4.199378 17 S 3.531516 4.536808 4.068761 2.385946 5.215686 18 O 1.976939 3.714925 4.333906 3.616020 5.131591 19 O 4.446412 5.511751 5.002262 3.138695 6.193668 11 12 13 14 15 11 C 0.000000 12 H 3.403637 0.000000 13 H 2.164149 2.477243 0.000000 14 H 1.089297 4.306636 2.500008 0.000000 15 H 4.248087 5.236629 5.896452 5.040015 0.000000 16 H 4.761611 2.991172 4.991255 5.820170 3.677025 17 S 5.410605 4.382926 6.174810 6.465802 3.219377 18 O 4.885937 4.997211 6.194991 5.827557 2.053479 19 O 6.409292 5.210370 7.131919 7.461523 3.599181 16 17 18 19 16 H 0.000000 17 S 2.405023 0.000000 18 O 3.392761 1.662686 0.000000 19 O 2.513690 1.474404 2.579314 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355683 1.714204 -0.172540 2 6 0 -0.792238 0.735670 -0.108253 3 6 0 -0.600056 -0.654063 -0.028515 4 6 0 0.721909 -1.311860 -0.124231 5 1 0 -2.231716 2.341065 -0.212078 6 1 0 0.121224 2.615225 0.434326 7 6 0 -2.093026 1.261538 -0.129295 8 6 0 -1.733131 -1.487060 0.081243 9 1 0 0.778651 -2.240673 0.463999 10 6 0 -3.021803 -0.956531 0.077335 11 6 0 -3.205953 0.424999 -0.041269 12 1 0 -1.593292 -2.565659 0.158815 13 1 0 -3.883196 -1.620633 0.159419 14 1 0 -4.209492 0.848206 -0.060603 15 1 0 0.557106 2.006142 -1.218395 16 1 0 0.929727 -1.651527 -1.162489 17 16 0 2.139973 -0.282212 0.400974 18 8 0 1.582835 1.284337 0.407537 19 8 0 3.105053 -0.481604 -0.695716 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3704006 0.6795328 0.5510973 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5155497302 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000575 -0.000619 -0.001606 Ang= 0.21 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) = -0.739042500483E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-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 0.002696605 0.004423494 -0.002875504 2 6 -0.008594376 -0.001739791 0.001882241 3 6 0.004592052 0.002442549 -0.002018885 4 6 -0.000847963 -0.006601152 0.000286455 5 1 0.000362106 0.000900782 0.000081714 6 1 -0.000376009 -0.002697344 -0.000449662 7 6 0.002132266 -0.000549214 0.001107287 8 6 -0.000596798 0.000940872 0.000220729 9 1 0.000242881 0.003186829 0.002760860 10 6 -0.000805755 0.001354216 0.000047796 11 6 0.000006321 -0.002066741 -0.000035013 12 1 0.000851422 -0.000054946 -0.000048838 13 1 -0.000157684 -0.000879749 -0.000019381 14 1 -0.000559632 0.000275329 -0.000027355 15 1 -0.001369632 -0.001094203 -0.002148144 16 1 0.002586266 0.000351083 -0.002800794 17 16 -0.012556399 -0.002298966 -0.005659922 18 8 0.006060889 0.003682241 0.003789121 19 8 0.006333438 0.000424713 0.005907296 ------------------------------------------------------------------- Cartesian Forces: Max 0.012556399 RMS 0.003219077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008604162 RMS 0.001613562 Search for a local minimum. Step number 27 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 25 26 27 DE= -2.83D-03 DEPred=-2.05D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 3.2656D+00 5.9511D-01 Trust test= 1.38D+00 RLast= 1.98D-01 DXMaxT set to 1.94D+00 ITU= 1 0 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00608 0.01789 0.01832 0.01933 0.02019 Eigenvalues --- 0.02035 0.02124 0.02152 0.02205 0.02291 Eigenvalues --- 0.04103 0.04575 0.05166 0.06776 0.06856 Eigenvalues --- 0.07321 0.10486 0.11944 0.12214 0.12735 Eigenvalues --- 0.13332 0.14173 0.15993 0.16005 0.16231 Eigenvalues --- 0.16305 0.18477 0.21188 0.22016 0.22889 Eigenvalues --- 0.24355 0.24882 0.32952 0.33626 0.33659 Eigenvalues --- 0.33699 0.34020 0.35708 0.37108 0.37226 Eigenvalues --- 0.37699 0.39934 0.40765 0.41122 0.45457 Eigenvalues --- 0.46757 0.48433 0.48678 0.50895 0.61463 Eigenvalues --- 0.76197 RFO step: Lambda=-2.92592426D-03 EMin= 6.08105258D-03 Quartic linear search produced a step of 0.70216. Iteration 1 RMS(Cart)= 0.06358057 RMS(Int)= 0.00544477 Iteration 2 RMS(Cart)= 0.00632596 RMS(Int)= 0.00126506 Iteration 3 RMS(Cart)= 0.00005011 RMS(Int)= 0.00126431 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00126431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85304 -0.00407 -0.00717 -0.01698 -0.02523 2.82780 R2 2.10015 0.00131 0.00372 -0.00096 0.00275 2.10290 R3 2.08694 0.00250 0.00595 0.00536 0.01131 2.09825 R4 2.69057 -0.00121 -0.00189 -0.00104 -0.00413 2.68644 R5 2.65549 -0.00187 -0.00396 -0.00179 -0.00658 2.64891 R6 2.65170 0.00176 0.00333 0.00494 0.00801 2.65971 R7 2.79619 0.00051 0.00405 0.00070 0.00527 2.80146 R8 2.66565 0.00034 -0.00023 0.00019 -0.00016 2.66549 R9 2.08035 0.00381 0.00743 0.00250 0.00993 2.09029 R10 2.10137 0.00188 0.00315 -0.00344 -0.00029 2.10108 R11 3.45718 0.00201 0.01617 0.00362 0.02128 3.47846 R12 2.06272 -0.00060 -0.00097 -0.00263 -0.00359 2.05913 R13 2.63625 -0.00135 -0.00070 -0.00255 -0.00312 2.63313 R14 2.63354 -0.00083 -0.00065 -0.00163 -0.00202 2.63153 R15 2.06054 -0.00047 -0.00061 -0.00240 -0.00302 2.05752 R16 2.64332 0.00062 0.01202 -0.00353 0.00887 2.65220 R17 2.06125 -0.00084 -0.00058 -0.00311 -0.00369 2.05756 R18 2.05847 -0.00056 0.00006 -0.00213 -0.00207 2.05640 R19 3.14202 0.00120 0.00217 0.01609 0.01851 3.16053 R20 2.78622 -0.00860 -0.00731 -0.01750 -0.02481 2.76141 A1 1.91965 0.00144 0.01092 0.02087 0.03230 1.95195 A2 1.92873 0.00190 0.01439 0.01594 0.03144 1.96016 A3 2.02895 -0.00158 -0.00769 -0.03101 -0.04360 1.98535 A4 1.91909 -0.00105 -0.00853 -0.00959 -0.01922 1.89987 A5 1.77638 -0.00080 -0.00451 -0.00861 -0.00995 1.76643 A6 1.88436 -0.00019 -0.00666 0.01036 0.00459 1.88895 A7 2.14055 0.00234 -0.00480 0.00066 -0.00768 2.13287 A8 2.05025 -0.00160 0.00313 0.00261 0.00839 2.05865 A9 2.09238 -0.00074 0.00169 -0.00327 -0.00072 2.09167 A10 2.16297 -0.00272 -0.00997 -0.01690 -0.02856 2.13441 A11 2.06983 0.00141 0.00580 0.00608 0.01189 2.08172 A12 2.04896 0.00131 0.00440 0.01100 0.01708 2.06604 A13 1.96769 -0.00175 -0.01159 -0.01640 -0.02790 1.93979 A14 1.94245 -0.00325 -0.01510 -0.01023 -0.02508 1.91737 A15 2.00836 0.00247 0.01949 -0.00717 0.01135 2.01971 A16 1.80447 0.00139 0.01327 0.01344 0.02615 1.83062 A17 1.85615 -0.00052 -0.00931 0.01080 0.00198 1.85813 A18 1.87036 0.00180 0.00332 0.01358 0.01734 1.88769 A19 2.08237 0.00093 0.00504 0.00683 0.01219 2.09457 A20 2.11048 -0.00028 -0.00427 -0.00295 -0.00787 2.10261 A21 2.09032 -0.00064 -0.00076 -0.00388 -0.00432 2.08601 A22 2.11501 -0.00089 -0.00469 -0.00562 -0.01068 2.10434 A23 2.07906 0.00118 0.00434 0.00756 0.01207 2.09114 A24 2.08904 -0.00028 0.00039 -0.00195 -0.00137 2.08767 A25 2.09205 0.00007 0.00026 0.00203 0.00245 2.09449 A26 2.09239 0.00027 -0.00079 0.00072 -0.00014 2.09224 A27 2.09872 -0.00034 0.00054 -0.00274 -0.00229 2.09644 A28 2.08584 0.00045 0.00129 0.00365 0.00495 2.09079 A29 2.09540 0.00006 -0.00126 -0.00003 -0.00130 2.09410 A30 2.10193 -0.00050 -0.00002 -0.00361 -0.00364 2.09829 A31 1.84593 -0.00446 -0.03473 -0.00889 -0.04607 1.79986 A32 1.79027 0.00216 -0.03410 0.04967 0.01452 1.80478 A33 1.92803 -0.00049 0.01520 -0.04364 -0.02980 1.89823 A34 2.17932 0.00284 0.02058 -0.03009 -0.01682 2.16250 D1 -2.46156 -0.00009 -0.02407 -0.10792 -0.13001 -2.59157 D2 0.67895 0.00006 -0.01915 -0.10868 -0.12616 0.55280 D3 1.69953 -0.00097 -0.02965 -0.12020 -0.15004 1.54949 D4 -1.44313 -0.00082 -0.02473 -0.12096 -0.14619 -1.58932 D5 -0.45560 -0.00108 -0.02682 -0.12361 -0.14804 -0.60364 D6 2.68492 -0.00093 -0.02190 -0.12437 -0.14419 2.54074 D7 0.59707 0.00232 0.03637 0.18633 0.22255 0.81962 D8 2.68243 0.00273 0.04271 0.19003 0.23334 2.91577 D9 -1.58090 0.00111 0.02832 0.17933 0.20906 -1.37184 D10 -0.10234 0.00059 0.01192 0.00194 0.01464 -0.08770 D11 3.09802 0.00046 0.00725 -0.00236 0.00504 3.10306 D12 3.04035 0.00043 0.00688 0.00271 0.01071 3.05106 D13 -0.04248 0.00031 0.00222 -0.00159 0.00111 -0.04137 D14 0.02282 -0.00022 -0.00394 0.00111 -0.00277 0.02005 D15 -3.11478 -0.00035 -0.00607 -0.00060 -0.00689 -3.12166 D16 -3.11981 -0.00007 0.00080 0.00037 0.00098 -3.11883 D17 0.02577 -0.00020 -0.00133 -0.00133 -0.00313 0.02264 D18 2.60074 0.00087 0.00594 0.04948 0.05474 2.65548 D19 -1.66402 -0.00062 0.00511 0.04929 0.05440 -1.60962 D20 0.46774 0.00105 0.01243 0.05389 0.06593 0.53367 D21 -0.59897 0.00100 0.01061 0.05359 0.06412 -0.53486 D22 1.41945 -0.00049 0.00978 0.05341 0.06378 1.48323 D23 -2.73197 0.00118 0.01709 0.05800 0.07531 -2.65667 D24 0.02826 -0.00022 -0.00198 0.00313 0.00099 0.02925 D25 -3.12566 -0.00011 0.00081 0.00266 0.00357 -3.12209 D26 -3.05842 -0.00020 -0.00579 0.00005 -0.00670 -3.06511 D27 0.07085 -0.00009 -0.00300 -0.00042 -0.00411 0.06674 D28 -0.29685 -0.00070 -0.00972 0.00147 -0.00844 -0.30529 D29 -2.31796 0.00064 0.00400 0.03230 0.03574 -2.28222 D30 -2.48882 0.00027 -0.00103 0.01938 0.01857 -2.47024 D31 1.77326 0.00161 0.01269 0.05021 0.06275 1.83601 D32 1.87329 -0.00184 -0.01343 -0.00629 -0.01969 1.85360 D33 -0.14782 -0.00049 0.00029 0.02454 0.02449 -0.12333 D34 0.00646 -0.00003 -0.00025 0.00255 0.00245 0.00892 D35 -3.13984 0.00009 0.00193 0.00402 0.00611 -3.13373 D36 -3.13112 -0.00017 -0.00242 0.00082 -0.00168 -3.13280 D37 0.00576 -0.00005 -0.00024 0.00228 0.00197 0.00774 D38 0.00353 0.00003 0.00052 -0.00176 -0.00142 0.00211 D39 3.13734 0.00009 0.00184 0.00014 0.00203 3.13937 D40 -3.12566 -0.00009 -0.00232 -0.00135 -0.00409 -3.12975 D41 0.00814 -0.00004 -0.00100 0.00054 -0.00064 0.00750 D42 -0.02103 0.00011 0.00065 -0.00107 -0.00024 -0.02127 D43 3.12529 -0.00001 -0.00153 -0.00254 -0.00390 3.12139 D44 3.12838 0.00006 -0.00067 -0.00299 -0.00371 3.12468 D45 -0.00848 -0.00007 -0.00284 -0.00446 -0.00737 -0.01586 D46 -0.22105 -0.00158 -0.01643 -0.12313 -0.13851 -0.35956 D47 1.70394 -0.00154 -0.06691 -0.08943 -0.15573 1.54820 Item Value Threshold Converged? Maximum Force 0.008604 0.000450 NO RMS Force 0.001614 0.000300 NO Maximum Displacement 0.299965 0.001800 NO RMS Displacement 0.066984 0.001200 NO Predicted change in Energy=-2.478232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.531507 -1.144881 -0.051200 2 6 0 -2.832614 0.177781 -0.014394 3 6 0 -3.532352 1.391237 0.038268 4 6 0 -5.010809 1.457342 -0.048412 5 1 0 -0.879030 -0.759521 -0.099940 6 1 0 -2.938681 -1.940483 0.452698 7 6 0 -1.425350 0.181204 -0.037560 8 6 0 -2.810805 2.600590 0.118195 9 1 0 -5.402240 2.345540 0.482072 10 6 0 -1.418293 2.596353 0.109776 11 6 0 -0.720661 1.381954 0.018643 12 1 0 -3.345619 3.547097 0.177937 13 1 0 -0.872680 3.536673 0.169908 14 1 0 0.367217 1.375788 -0.007184 15 1 0 -3.762173 -1.471025 -1.087196 16 1 0 -5.321202 1.596999 -1.106878 17 16 0 -5.916444 0.004574 0.628013 18 8 0 -4.735639 -1.177440 0.703757 19 8 0 -6.854974 -0.336394 -0.438864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496410 0.000000 3 C 2.537696 1.401743 0.000000 4 C 2.993309 2.526453 1.482470 0.000000 5 H 2.680767 2.168488 3.418330 4.689214 0.000000 6 H 1.112807 2.171743 3.409481 4.011239 2.437672 7 C 2.488892 1.407458 2.430923 3.805806 1.089642 8 C 3.817939 2.426532 1.410515 2.484913 3.881969 9 H 3.995880 3.398328 2.145725 1.106132 5.517206 10 C 4.299816 2.804498 2.434474 3.772074 3.405389 11 C 3.780295 2.431351 2.811775 4.291334 2.150595 12 H 4.701245 3.413569 2.168434 2.681635 4.970738 13 H 5.388432 3.893259 3.419661 4.636312 4.304665 14 H 4.642818 3.416751 3.899864 5.378802 2.474122 15 H 1.110344 2.175672 3.084158 3.348656 3.129444 16 H 3.440257 3.066068 2.133936 1.111845 5.128352 17 S 2.733221 3.154789 2.820377 1.840722 5.146775 18 O 1.421602 2.444150 2.913568 2.753824 3.961567 19 O 3.442291 4.077246 3.775207 2.602093 6.000484 6 7 8 9 10 6 H 0.000000 7 C 2.651807 0.000000 8 C 4.555172 2.792341 0.000000 9 H 4.943681 4.557413 2.629257 0.000000 10 C 4.797089 2.419649 1.392543 4.009157 0.000000 11 C 4.018284 1.393394 2.421505 4.802129 1.403482 12 H 5.509503 3.881122 1.088793 2.401234 2.150150 13 H 5.860680 3.407002 2.152964 4.693949 1.088812 14 H 4.705115 2.154356 3.408178 5.870811 2.165988 15 H 1.808259 3.048333 4.351565 4.440562 4.844593 16 H 4.541196 4.280838 2.968180 1.758307 4.208522 17 S 3.561047 4.543579 4.079731 2.401213 5.217207 18 O 1.968330 3.654240 4.280348 3.592337 5.059556 19 O 4.324967 5.468983 5.029065 3.186115 6.201574 11 12 13 14 15 11 C 0.000000 12 H 3.406409 0.000000 13 H 2.165365 2.472974 0.000000 14 H 1.088201 4.305113 2.497625 0.000000 15 H 4.314298 5.191881 5.916631 5.130558 0.000000 16 H 4.741099 3.058849 5.018154 5.797962 3.441472 17 S 5.409683 4.400133 6.174556 6.462824 3.124135 18 O 4.810398 4.952765 6.118031 5.750090 2.059451 19 O 6.386849 5.270438 7.152559 7.434915 3.357550 16 17 18 19 16 H 0.000000 17 S 2.428987 0.000000 18 O 3.364341 1.672482 0.000000 19 O 2.556699 1.461275 2.550397 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379925 1.669787 -0.227496 2 6 0 -0.779868 0.728855 -0.133854 3 6 0 -0.610653 -0.660934 -0.065032 4 6 0 0.719288 -1.303978 -0.189397 5 1 0 -2.211087 2.356842 -0.193944 6 1 0 0.165144 2.642266 0.268984 7 6 0 -2.075588 1.278247 -0.119155 8 6 0 -1.745282 -1.488095 0.069040 9 1 0 0.749859 -2.265946 0.355772 10 6 0 -3.023907 -0.937221 0.097858 11 6 0 -3.192201 0.451993 -0.009489 12 1 0 -1.622720 -2.567528 0.141667 13 1 0 -3.892026 -1.586462 0.199678 14 1 0 -4.190679 0.884674 -0.006292 15 1 0 0.682571 1.862485 -1.278276 16 1 0 0.911740 -1.571242 -1.251344 17 16 0 2.145805 -0.313259 0.420342 18 8 0 1.526688 1.238681 0.493637 19 8 0 3.103817 -0.385542 -0.680709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3998436 0.6805488 0.5559792 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 340.1778659324 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006185 0.000897 0.001352 Ang= -0.73 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) = -0.767803892252E-01 A.U. after 17 cycles NFock= 16 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 -0.002126266 -0.003911719 -0.004364521 2 6 0.003243388 0.000561285 -0.000245688 3 6 -0.000082069 0.000788302 -0.000459779 4 6 -0.001802605 -0.001350705 0.002691485 5 1 -0.000422152 -0.000173772 0.000189390 6 1 0.000631144 -0.000959911 -0.000788210 7 6 -0.000215525 0.001877052 0.000931390 8 6 0.000602568 -0.000475374 0.000279860 9 1 -0.001016017 0.000758475 0.000072674 10 6 0.000524639 -0.001685589 -0.000024722 11 6 -0.001136777 0.000997369 -0.000038903 12 1 -0.000131006 -0.000166144 -0.000135999 13 1 0.000455104 -0.000194117 -0.000120066 14 1 0.000010489 0.000489933 0.000177150 15 1 0.000122818 0.001368499 -0.000095781 16 1 0.000311898 -0.000331515 -0.000978603 17 16 0.004018562 0.000110605 -0.002949771 18 8 -0.000313485 0.002137832 0.007419950 19 8 -0.002674707 0.000159497 -0.001559854 ------------------------------------------------------------------- Cartesian Forces: Max 0.007419950 RMS 0.001752629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003109857 RMS 0.000868547 Search for a local minimum. Step number 28 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 27 28 DE= -2.88D-03 DEPred=-2.48D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-01 DXNew= 3.2656D+00 1.7922D+00 Trust test= 1.16D+00 RLast= 5.97D-01 DXMaxT set to 1.94D+00 ITU= 1 1 0 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.01766 0.01848 0.01939 0.02018 Eigenvalues --- 0.02038 0.02121 0.02152 0.02204 0.02291 Eigenvalues --- 0.04009 0.04484 0.05226 0.06804 0.07044 Eigenvalues --- 0.07186 0.10527 0.11975 0.12366 0.12680 Eigenvalues --- 0.13372 0.14202 0.15989 0.16003 0.16202 Eigenvalues --- 0.16342 0.18228 0.21033 0.22011 0.22882 Eigenvalues --- 0.24143 0.24814 0.32884 0.33628 0.33658 Eigenvalues --- 0.33698 0.34011 0.35672 0.37178 0.37280 Eigenvalues --- 0.37690 0.39898 0.40702 0.41324 0.45387 Eigenvalues --- 0.47197 0.48401 0.48647 0.50811 0.63683 Eigenvalues --- 0.82207 RFO step: Lambda=-8.35346200D-04 EMin= 4.62055825D-03 Quartic linear search produced a step of 0.49923. Iteration 1 RMS(Cart)= 0.05560527 RMS(Int)= 0.00340214 Iteration 2 RMS(Cart)= 0.00345528 RMS(Int)= 0.00151536 Iteration 3 RMS(Cart)= 0.00001369 RMS(Int)= 0.00151529 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00151529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82780 0.00311 -0.01260 0.00304 -0.01058 2.81723 R2 2.10290 0.00067 0.00138 0.00098 0.00236 2.10526 R3 2.09825 -0.00034 0.00564 -0.00231 0.00334 2.10158 R4 2.68644 0.00294 -0.00206 0.00193 -0.00177 2.68467 R5 2.64891 0.00094 -0.00328 0.00072 -0.00303 2.64588 R6 2.65971 -0.00062 0.00400 -0.00110 0.00256 2.66227 R7 2.80146 0.00082 0.00263 -0.00130 0.00232 2.80378 R8 2.66549 -0.00023 -0.00008 -0.00220 -0.00246 2.66303 R9 2.09029 0.00100 0.00496 -0.00087 0.00409 2.09438 R10 2.10108 0.00080 -0.00014 -0.00125 -0.00140 2.09969 R11 3.47846 -0.00247 0.01063 -0.00045 0.01168 3.49015 R12 2.05913 -0.00007 -0.00179 -0.00035 -0.00214 2.05698 R13 2.63313 -0.00048 -0.00156 -0.00084 -0.00221 2.63092 R14 2.63153 -0.00018 -0.00101 -0.00013 -0.00080 2.63073 R15 2.05752 -0.00009 -0.00151 -0.00098 -0.00248 2.05504 R16 2.65220 -0.00238 0.00443 -0.00426 0.00069 2.65289 R17 2.05756 0.00005 -0.00184 0.00001 -0.00183 2.05573 R18 2.05640 0.00000 -0.00103 0.00010 -0.00093 2.05547 R19 3.16053 -0.00037 0.00924 0.01331 0.02227 3.18280 R20 2.76141 0.00282 -0.01239 0.00422 -0.00817 2.75324 A1 1.95195 -0.00010 0.01613 0.00327 0.02089 1.97284 A2 1.96016 -0.00026 0.01569 -0.00331 0.01359 1.97375 A3 1.98535 -0.00118 -0.02177 -0.01447 -0.04304 1.94231 A4 1.89987 0.00001 -0.00960 -0.00073 -0.01127 1.88860 A5 1.76643 0.00044 -0.00497 0.00553 0.00402 1.77045 A6 1.88895 0.00122 0.00229 0.01112 0.01522 1.90416 A7 2.13287 -0.00032 -0.00383 -0.00391 -0.01199 2.12088 A8 2.05865 0.00100 0.00419 0.00516 0.01261 2.07125 A9 2.09167 -0.00068 -0.00036 -0.00122 -0.00064 2.09103 A10 2.13441 0.00024 -0.01426 -0.00241 -0.01875 2.11566 A11 2.08172 -0.00046 0.00594 -0.00025 0.00568 2.08740 A12 2.06604 0.00022 0.00852 0.00249 0.01310 2.07914 A13 1.93979 0.00068 -0.01393 0.00574 -0.00759 1.93220 A14 1.91737 -0.00033 -0.01252 -0.00520 -0.01779 1.89958 A15 2.01971 -0.00035 0.00567 -0.00649 -0.00188 2.01783 A16 1.83062 -0.00001 0.01306 0.00307 0.01573 1.84635 A17 1.85813 -0.00023 0.00099 0.00000 0.00136 1.85949 A18 1.88769 0.00028 0.00866 0.00395 0.01283 1.90052 A19 2.09457 -0.00078 0.00609 -0.00255 0.00393 2.09850 A20 2.10261 0.00063 -0.00393 0.00128 -0.00345 2.09916 A21 2.08601 0.00015 -0.00216 0.00127 -0.00049 2.08552 A22 2.10434 0.00027 -0.00533 0.00050 -0.00532 2.09902 A23 2.09114 -0.00034 0.00603 -0.00143 0.00483 2.09597 A24 2.08767 0.00007 -0.00069 0.00093 0.00049 2.08816 A25 2.09449 0.00015 0.00122 0.00046 0.00191 2.09640 A26 2.09224 0.00044 -0.00007 0.00251 0.00232 2.09457 A27 2.09644 -0.00058 -0.00114 -0.00297 -0.00423 2.09221 A28 2.09079 0.00010 0.00247 -0.00041 0.00213 2.09292 A29 2.09410 0.00046 -0.00065 0.00305 0.00236 2.09647 A30 2.09829 -0.00056 -0.00182 -0.00264 -0.00449 2.09380 A31 1.79986 0.00191 -0.02300 0.00185 -0.02508 1.77479 A32 1.80478 0.00044 0.00725 0.01945 0.02576 1.83054 A33 1.89823 0.00059 -0.01488 0.00134 -0.01212 1.88610 A34 2.16250 -0.00152 -0.00840 -0.02409 -0.04098 2.12153 D1 -2.59157 -0.00058 -0.06491 -0.04354 -0.10661 -2.69819 D2 0.55280 -0.00075 -0.06298 -0.05437 -0.11588 0.43691 D3 1.54949 -0.00033 -0.07491 -0.04257 -0.11810 1.43139 D4 -1.58932 -0.00050 -0.07298 -0.05340 -0.12737 -1.71670 D5 -0.60364 -0.00083 -0.07391 -0.04356 -0.11556 -0.71919 D6 2.54074 -0.00101 -0.07198 -0.05440 -0.12483 2.41591 D7 0.81962 0.00164 0.11110 0.07308 0.18283 1.00244 D8 2.91577 0.00123 0.11649 0.07343 0.18951 3.10529 D9 -1.37184 0.00188 0.10437 0.07919 0.18441 -1.18743 D10 -0.08770 -0.00006 0.00731 -0.00519 0.00247 -0.08523 D11 3.10306 -0.00001 0.00251 -0.00113 0.00140 3.10446 D12 3.05106 0.00012 0.00535 0.00585 0.01186 3.06292 D13 -0.04137 0.00017 0.00055 0.00991 0.01079 -0.03057 D14 0.02005 -0.00003 -0.00138 -0.00115 -0.00233 0.01772 D15 -3.12166 0.00007 -0.00344 0.00400 0.00065 -3.12102 D16 -3.11883 -0.00020 0.00049 -0.01172 -0.01142 -3.13025 D17 0.02264 -0.00010 -0.00156 -0.00656 -0.00844 0.01420 D18 2.65548 0.00013 0.02733 0.01786 0.04494 2.70042 D19 -1.60962 0.00032 0.02716 0.02185 0.04912 -1.56050 D20 0.53367 0.00016 0.03291 0.01812 0.05056 0.58423 D21 -0.53486 0.00007 0.03201 0.01377 0.04581 -0.48905 D22 1.48323 0.00025 0.03184 0.01775 0.04999 1.53322 D23 -2.65667 0.00010 0.03760 0.01402 0.05143 -2.60523 D24 0.02925 -0.00008 0.00049 -0.00626 -0.00588 0.02336 D25 -3.12209 -0.00012 0.00178 -0.00739 -0.00559 -3.12768 D26 -3.06511 -0.00004 -0.00334 -0.00223 -0.00603 -3.07114 D27 0.06674 -0.00008 -0.00205 -0.00335 -0.00574 0.06099 D28 -0.30529 0.00079 -0.00421 0.01006 0.00628 -0.29900 D29 -2.28222 -0.00070 0.01784 0.00101 0.01976 -2.26245 D30 -2.47024 0.00032 0.00927 0.00700 0.01637 -2.45388 D31 1.83601 -0.00116 0.03133 -0.00205 0.02985 1.86586 D32 1.85360 0.00032 -0.00983 0.00169 -0.00837 1.84523 D33 -0.12333 -0.00117 0.01222 -0.00736 0.00511 -0.11822 D34 0.00892 -0.00001 0.00123 -0.00057 0.00079 0.00971 D35 -3.13373 -0.00006 0.00305 -0.00329 -0.00014 -3.13387 D36 -3.13280 0.00009 -0.00084 0.00456 0.00375 -3.12905 D37 0.00774 0.00003 0.00099 0.00184 0.00282 0.01056 D38 0.00211 -0.00003 -0.00071 -0.00080 -0.00163 0.00048 D39 3.13937 -0.00002 0.00102 -0.00071 0.00033 3.13970 D40 -3.12975 0.00001 -0.00204 0.00034 -0.00194 -3.13170 D41 0.00750 0.00002 -0.00032 0.00042 0.00002 0.00752 D42 -0.02127 0.00007 -0.00012 0.00423 0.00421 -0.01705 D43 3.12139 0.00012 -0.00195 0.00696 0.00513 3.12652 D44 3.12468 0.00006 -0.00185 0.00413 0.00224 3.12691 D45 -0.01586 0.00011 -0.00368 0.00686 0.00316 -0.01270 D46 -0.35956 -0.00190 -0.06915 -0.05480 -0.12163 -0.48119 D47 1.54820 -0.00035 -0.07775 -0.03175 -0.10812 1.44008 Item Value Threshold Converged? Maximum Force 0.003110 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.247368 0.001800 NO RMS Displacement 0.056793 0.001200 NO Predicted change in Energy=-9.254151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.553847 -1.120385 -0.078460 2 6 0 -2.834845 0.184630 -0.028546 3 6 0 -3.527425 1.400353 0.023834 4 6 0 -5.007013 1.447414 -0.075974 5 1 0 -0.880542 -0.759962 -0.077948 6 1 0 -2.950947 -1.965972 0.324788 7 6 0 -1.426037 0.180604 -0.026760 8 6 0 -2.807367 2.608258 0.115331 9 1 0 -5.404300 2.357076 0.416976 10 6 0 -1.415335 2.596235 0.125472 11 6 0 -0.720844 1.378936 0.043893 12 1 0 -3.337463 3.556239 0.169569 13 1 0 -0.863642 3.531266 0.194466 14 1 0 0.366831 1.373333 0.037848 15 1 0 -3.893074 -1.392528 -1.102009 16 1 0 -5.291786 1.534795 -1.146406 17 16 0 -5.903314 0.013186 0.666111 18 8 0 -4.671235 -1.127475 0.798856 19 8 0 -6.821670 -0.432616 -0.373405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490812 0.000000 3 C 2.522951 1.400140 0.000000 4 C 2.950473 2.513003 1.483697 0.000000 5 H 2.697492 2.171173 3.418085 4.679772 0.000000 6 H 1.114053 2.182525 3.428563 4.004900 2.429657 7 C 2.494559 1.408815 2.430263 3.798765 1.088507 8 C 3.807567 2.428050 1.409216 2.494513 3.885217 9 H 3.970185 3.394129 2.143021 1.108296 5.515909 10 C 4.292795 2.802601 2.429277 3.776310 3.404621 11 C 3.779879 2.429118 2.806734 4.288391 2.148310 12 H 4.688193 3.414619 2.169140 2.700894 4.972657 13 H 5.380479 3.890417 3.415501 4.645761 4.299898 14 H 4.647997 3.415868 3.894375 5.375560 2.473923 15 H 1.112110 2.181651 3.033382 3.218522 3.244101 16 H 3.348271 3.018131 2.121440 1.111106 5.085920 17 S 2.712815 3.150785 2.825173 1.846905 5.136109 18 O 1.420665 2.403859 2.880776 2.740096 3.908094 19 O 3.352415 4.049037 3.790729 2.629821 5.957470 6 7 8 9 10 6 H 0.000000 7 C 2.656450 0.000000 8 C 4.581273 2.796742 0.000000 9 H 4.971537 4.556370 2.626432 0.000000 10 C 4.817839 2.420447 1.392121 4.006746 0.000000 11 C 4.029972 1.392224 2.422790 4.799032 1.403848 12 H 5.537897 3.884200 1.087480 2.402294 2.148983 13 H 5.881620 3.404726 2.153201 4.695297 1.087845 14 H 4.716031 2.154333 3.406843 5.866638 2.163165 15 H 1.803384 3.117240 4.320529 4.318640 4.853467 16 H 4.460864 4.246347 2.986074 1.770019 4.215590 17 S 3.570719 4.533665 4.077088 2.409337 5.206380 18 O 1.971600 3.595000 4.230473 3.581244 4.992028 19 O 4.221511 5.441421 5.059684 3.227386 6.217015 11 12 13 14 15 11 C 0.000000 12 H 3.406338 0.000000 13 H 2.162310 2.474073 0.000000 14 H 1.087707 4.301654 2.489029 0.000000 15 H 4.365450 5.139642 5.924699 5.205388 0.000000 16 H 4.725951 3.104417 5.039077 5.783466 3.244625 17 S 5.395408 4.402656 6.164222 6.446661 3.023797 18 O 4.738950 4.910410 6.047058 5.675851 2.071008 19 O 6.377769 5.324048 7.178645 7.423283 3.166855 16 17 18 19 16 H 0.000000 17 S 2.444275 0.000000 18 O 3.355117 1.684264 0.000000 19 O 2.609365 1.456952 2.545859 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408090 1.630905 -0.274545 2 6 0 -0.768784 0.722835 -0.160979 3 6 0 -0.616744 -0.667366 -0.093035 4 6 0 0.715833 -1.303257 -0.238765 5 1 0 -2.184708 2.368707 -0.177015 6 1 0 0.209723 2.653182 0.121328 7 6 0 -2.057776 1.289458 -0.114105 8 6 0 -1.754131 -1.485352 0.059081 9 1 0 0.737796 -2.288016 0.269258 10 6 0 -3.024216 -0.917972 0.113515 11 6 0 -3.178601 0.473979 0.016413 12 1 0 -1.644135 -2.565198 0.125762 13 1 0 -3.899516 -1.553474 0.229253 14 1 0 -4.173088 0.913612 0.045108 15 1 0 0.784522 1.728707 -1.316429 16 1 0 0.897089 -1.513964 -1.314546 17 16 0 2.139800 -0.335141 0.429164 18 8 0 1.471325 1.204734 0.565811 19 8 0 3.115360 -0.309817 -0.652664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4230781 0.6824364 0.5605978 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 340.7066451933 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004257 0.001309 0.001199 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778303786630E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-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 -0.002906841 -0.007954642 -0.004302534 2 6 0.010088821 0.001408368 -0.001284555 3 6 -0.002370612 0.000257172 0.000171723 4 6 -0.002854839 0.000176136 0.002331280 5 1 -0.000577230 -0.000757785 -0.000012153 6 1 0.000733802 0.000515573 -0.000987114 7 6 -0.001683615 0.001786869 0.000863446 8 6 0.000874829 -0.000535472 0.000331961 9 1 -0.001452715 -0.000601468 -0.001044293 10 6 0.000884222 -0.001749861 0.000011333 11 6 -0.000629613 0.001866628 0.000014758 12 1 -0.000614655 0.000149891 -0.000041752 13 1 0.000471805 0.000443704 -0.000085488 14 1 0.000363013 0.000209195 0.000134044 15 1 0.000634274 0.001834805 0.000808003 16 1 -0.001412658 -0.000323673 -0.000288762 17 16 0.010121931 0.000771204 0.000865972 18 8 -0.005421295 0.002116787 0.007214335 19 8 -0.004248625 0.000386569 -0.004700203 ------------------------------------------------------------------- Cartesian Forces: Max 0.010121931 RMS 0.002885329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006633548 RMS 0.001548137 Search for a local minimum. Step number 29 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 28 29 DE= -1.05D-03 DEPred=-9.25D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 3.2656D+00 1.4666D+00 Trust test= 1.13D+00 RLast= 4.89D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 0 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.01758 0.01873 0.01949 0.02017 Eigenvalues --- 0.02047 0.02120 0.02153 0.02203 0.02293 Eigenvalues --- 0.03946 0.04480 0.05297 0.06836 0.07100 Eigenvalues --- 0.07331 0.10590 0.11718 0.12278 0.12417 Eigenvalues --- 0.13175 0.14092 0.15985 0.16002 0.16136 Eigenvalues --- 0.16264 0.18071 0.20958 0.22007 0.22845 Eigenvalues --- 0.23781 0.24776 0.32826 0.33626 0.33658 Eigenvalues --- 0.33698 0.34007 0.35775 0.37207 0.37247 Eigenvalues --- 0.37689 0.39773 0.40661 0.41228 0.45338 Eigenvalues --- 0.47142 0.48370 0.48709 0.50775 0.62594 Eigenvalues --- 0.85194 RFO step: Lambda=-4.75153650D-04 EMin= 4.51384732D-03 Quartic linear search produced a step of 0.21177. Iteration 1 RMS(Cart)= 0.02218311 RMS(Int)= 0.00061187 Iteration 2 RMS(Cart)= 0.00058117 RMS(Int)= 0.00033020 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00033020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81723 0.00663 -0.00224 0.00846 0.00602 2.82324 R2 2.10526 -0.00035 0.00050 -0.00095 -0.00045 2.10480 R3 2.10158 -0.00139 0.00071 -0.00381 -0.00310 2.09848 R4 2.68467 0.00569 -0.00037 0.00632 0.00560 2.69027 R5 2.64588 0.00332 -0.00064 0.00420 0.00352 2.64940 R6 2.66227 -0.00178 0.00054 -0.00354 -0.00307 2.65921 R7 2.80378 0.00204 0.00049 0.00045 0.00120 2.80498 R8 2.66303 0.00025 -0.00052 -0.00084 -0.00140 2.66163 R9 2.09438 -0.00044 0.00087 -0.00092 -0.00006 2.09432 R10 2.09969 0.00061 -0.00030 0.00159 0.00129 2.10098 R11 3.49015 -0.00449 0.00247 -0.00409 -0.00133 3.48881 R12 2.05698 0.00037 -0.00045 0.00045 0.00000 2.05698 R13 2.63092 0.00079 -0.00047 0.00051 0.00008 2.63101 R14 2.63073 0.00060 -0.00017 0.00049 0.00040 2.63113 R15 2.05504 0.00043 -0.00053 0.00030 -0.00023 2.05481 R16 2.65289 -0.00164 0.00015 -0.00336 -0.00309 2.64979 R17 2.05573 0.00062 -0.00039 0.00052 0.00014 2.05587 R18 2.05547 0.00036 -0.00020 0.00017 -0.00003 2.05544 R19 3.18280 -0.00232 0.00472 0.00034 0.00493 3.18773 R20 2.75324 0.00591 -0.00173 0.00512 0.00339 2.75663 A1 1.97284 -0.00054 0.00442 -0.00037 0.00453 1.97737 A2 1.97375 -0.00117 0.00288 -0.00517 -0.00207 1.97168 A3 1.94231 -0.00052 -0.00912 -0.00748 -0.01815 1.92415 A4 1.88860 0.00053 -0.00239 0.00304 0.00048 1.88908 A5 1.77045 0.00102 0.00085 0.00770 0.00922 1.77968 A6 1.90416 0.00097 0.00322 0.00396 0.00757 1.91173 A7 2.12088 -0.00251 -0.00254 -0.00571 -0.00920 2.11168 A8 2.07125 0.00256 0.00267 0.00557 0.00892 2.08018 A9 2.09103 -0.00005 -0.00014 0.00008 0.00011 2.09114 A10 2.11566 0.00172 -0.00397 0.00176 -0.00265 2.11301 A11 2.08740 -0.00132 0.00120 -0.00209 -0.00090 2.08650 A12 2.07914 -0.00039 0.00277 0.00039 0.00361 2.08275 A13 1.93220 0.00150 -0.00161 0.00864 0.00721 1.93941 A14 1.89958 0.00144 -0.00377 -0.00196 -0.00577 1.89381 A15 2.01783 -0.00125 -0.00040 -0.00421 -0.00483 2.01300 A16 1.84635 -0.00070 0.00333 -0.00217 0.00112 1.84747 A17 1.85949 -0.00035 0.00029 -0.00047 -0.00009 1.85941 A18 1.90052 -0.00068 0.00272 0.00027 0.00298 1.90350 A19 2.09850 -0.00122 0.00083 -0.00310 -0.00219 2.09631 A20 2.09916 0.00064 -0.00073 0.00116 0.00025 2.09942 A21 2.08552 0.00059 -0.00010 0.00195 0.00193 2.08745 A22 2.09902 0.00060 -0.00113 0.00105 -0.00019 2.09883 A23 2.09597 -0.00078 0.00102 -0.00127 -0.00019 2.09578 A24 2.08816 0.00018 0.00010 0.00022 0.00038 2.08854 A25 2.09640 0.00014 0.00040 0.00032 0.00077 2.09718 A26 2.09457 0.00012 0.00049 0.00085 0.00132 2.09589 A27 2.09221 -0.00026 -0.00090 -0.00117 -0.00209 2.09012 A28 2.09292 0.00000 0.00045 -0.00031 0.00016 2.09308 A29 2.09647 0.00022 0.00050 0.00135 0.00184 2.09830 A30 2.09380 -0.00023 -0.00095 -0.00104 -0.00200 2.09180 A31 1.77479 0.00427 -0.00531 0.00377 -0.00255 1.77224 A32 1.83054 -0.00282 0.00545 -0.00033 0.00501 1.83555 A33 1.88610 0.00110 -0.00257 0.00032 -0.00184 1.88426 A34 2.12153 -0.00234 -0.00868 -0.01099 -0.02139 2.10014 D1 -2.69819 -0.00075 -0.02258 -0.01873 -0.04100 -2.73919 D2 0.43691 -0.00098 -0.02454 -0.03106 -0.05537 0.38154 D3 1.43139 -0.00012 -0.02501 -0.01844 -0.04359 1.38780 D4 -1.71670 -0.00035 -0.02697 -0.03077 -0.05796 -1.77465 D5 -0.71919 -0.00014 -0.02447 -0.01409 -0.03829 -0.75748 D6 2.41591 -0.00036 -0.02643 -0.02642 -0.05266 2.36325 D7 1.00244 0.00017 0.03872 0.02566 0.06395 1.06640 D8 3.10529 -0.00012 0.04013 0.02615 0.06599 -3.11190 D9 -1.18743 0.00133 0.03905 0.03468 0.07386 -1.11358 D10 -0.08523 -0.00013 0.00052 -0.00309 -0.00250 -0.08773 D11 3.10446 -0.00016 0.00030 -0.00433 -0.00399 3.10046 D12 3.06292 0.00009 0.00251 0.00937 0.01193 3.07485 D13 -0.03057 0.00006 0.00229 0.00812 0.01043 -0.02014 D14 0.01772 0.00013 -0.00049 0.00553 0.00515 0.02287 D15 -3.12102 0.00017 0.00014 0.00563 0.00589 -3.11512 D16 -3.13025 -0.00010 -0.00242 -0.00661 -0.00908 -3.13933 D17 0.01420 -0.00006 -0.00179 -0.00651 -0.00834 0.00586 D18 2.70042 -0.00026 0.00952 0.01000 0.01951 2.71992 D19 -1.56050 0.00059 0.01040 0.01109 0.02151 -1.53899 D20 0.58423 -0.00007 0.01071 0.00688 0.01749 0.60172 D21 -0.48905 -0.00025 0.00970 0.01117 0.02088 -0.46817 D22 1.53322 0.00060 0.01059 0.01226 0.02288 1.55610 D23 -2.60523 -0.00006 0.01089 0.00805 0.01886 -2.58637 D24 0.02336 0.00001 -0.00125 -0.00419 -0.00543 0.01793 D25 -3.12768 -0.00002 -0.00118 -0.00384 -0.00502 -3.13271 D26 -3.07114 -0.00009 -0.00128 -0.00545 -0.00673 -3.07788 D27 0.06099 -0.00012 -0.00122 -0.00510 -0.00632 0.05467 D28 -0.29900 0.00077 0.00133 0.00464 0.00615 -0.29285 D29 -2.26245 -0.00108 0.00419 0.00299 0.00744 -2.25501 D30 -2.45388 -0.00007 0.00347 -0.00338 0.00013 -2.45375 D31 1.86586 -0.00192 0.00632 -0.00503 0.00142 1.86728 D32 1.84523 0.00123 -0.00177 -0.00075 -0.00255 1.84268 D33 -0.11822 -0.00061 0.00108 -0.00240 -0.00126 -0.11948 D34 0.00971 0.00003 0.00017 0.00093 0.00113 0.01084 D35 -3.13387 -0.00004 -0.00003 -0.00073 -0.00075 -3.13462 D36 -3.12905 0.00008 0.00079 0.00104 0.00188 -3.12717 D37 0.01056 0.00001 0.00060 -0.00062 0.00000 0.01056 D38 0.00048 -0.00006 -0.00035 -0.00142 -0.00179 -0.00130 D39 3.13970 -0.00006 0.00007 -0.00145 -0.00139 3.13831 D40 -3.13170 -0.00003 -0.00041 -0.00177 -0.00219 -3.13389 D41 0.00752 -0.00003 0.00000 -0.00180 -0.00179 0.00573 D42 -0.01705 0.00002 0.00089 0.00303 0.00392 -0.01313 D43 3.12652 0.00009 0.00109 0.00469 0.00580 3.13231 D44 3.12691 0.00002 0.00047 0.00306 0.00352 3.13043 D45 -0.01270 0.00009 0.00067 0.00471 0.00539 -0.00731 D46 -0.48119 -0.00059 -0.02576 -0.02007 -0.04523 -0.52642 D47 1.44008 -0.00153 -0.02290 -0.01873 -0.04139 1.39869 Item Value Threshold Converged? Maximum Force 0.006634 0.000450 NO RMS Force 0.001548 0.000300 NO Maximum Displacement 0.100484 0.001800 NO RMS Displacement 0.022373 0.001200 NO Predicted change in Energy=-2.966968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.563963 -1.115987 -0.089412 2 6 0 -2.831971 0.185443 -0.039525 3 6 0 -3.525980 1.402360 0.015925 4 6 0 -5.006302 1.445164 -0.084326 5 1 0 -0.881150 -0.760782 -0.068012 6 1 0 -2.956665 -1.977050 0.271615 7 6 0 -1.424882 0.181122 -0.023041 8 6 0 -2.805773 2.608927 0.112339 9 1 0 -5.412463 2.360131 0.391195 10 6 0 -1.413630 2.595372 0.130837 11 6 0 -0.719887 1.379157 0.055089 12 1 0 -3.335459 3.557129 0.164252 13 1 0 -0.860048 3.529183 0.202306 14 1 0 0.367780 1.375000 0.061217 15 1 0 -3.944886 -1.360323 -1.103483 16 1 0 -5.285503 1.511602 -1.158436 17 16 0 -5.891639 0.017599 0.681633 18 8 0 -4.645454 -1.108731 0.836356 19 8 0 -6.805981 -0.461930 -0.348889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493996 0.000000 3 C 2.520836 1.402002 0.000000 4 C 2.939365 2.513288 1.484330 0.000000 5 H 2.706310 2.168377 3.417800 4.677963 0.000000 6 H 1.113813 2.188317 3.436554 4.004903 2.429489 7 C 2.502512 1.407193 2.430547 3.798438 1.088508 8 C 3.806644 2.428378 1.408473 2.497068 3.884795 9 H 3.966275 3.402018 2.148714 1.108266 5.521211 10 C 4.294954 2.801512 2.428684 3.778434 3.403945 11 C 3.786212 2.427922 2.806463 4.289190 2.149535 12 H 4.685571 3.415156 2.168255 2.704423 4.972116 13 H 5.382738 3.889416 3.415452 4.649378 4.298525 14 H 4.656856 3.415202 3.894120 5.376510 2.477517 15 H 1.110470 2.181738 3.010146 3.167972 3.289092 16 H 3.318243 3.005075 2.118249 1.111791 5.074551 17 S 2.701408 3.147985 2.820828 1.846201 5.125704 18 O 1.423630 2.393903 2.869130 2.738658 3.887021 19 O 3.317499 4.038260 3.790391 2.635497 5.939008 6 7 8 9 10 6 H 0.000000 7 C 2.662872 0.000000 8 C 4.591222 2.796323 0.000000 9 H 4.985618 4.562947 2.633343 0.000000 10 C 4.827817 2.419175 1.392332 4.014199 0.000000 11 C 4.039082 1.392269 2.422092 4.805783 1.402211 12 H 5.548166 3.883659 1.087359 2.407956 2.149307 13 H 5.892301 3.402842 2.154254 4.703918 1.087917 14 H 4.725721 2.155477 3.405382 5.872868 2.160457 15 H 1.802173 3.145446 4.304735 4.269617 4.855752 16 H 4.431616 4.238360 2.994670 1.771292 4.222343 17 S 3.572228 4.524956 4.069600 2.408614 5.196235 18 O 1.981140 3.574125 4.210654 3.580430 4.966168 19 O 4.183042 5.429173 5.064045 3.233209 6.217289 11 12 13 14 15 11 C 0.000000 12 H 3.405392 0.000000 13 H 2.159613 2.475861 0.000000 14 H 1.087692 4.299568 2.483540 0.000000 15 H 4.387216 5.114674 5.926937 5.238092 0.000000 16 H 4.725996 3.120313 5.050436 5.784965 3.169894 17 S 5.384554 4.396591 6.154501 6.434888 2.979120 18 O 4.712753 4.892654 6.020097 5.648209 2.077756 19 O 6.371290 5.334854 7.182403 7.416558 3.092311 16 17 18 19 16 H 0.000000 17 S 2.446486 0.000000 18 O 3.354847 1.686872 0.000000 19 O 2.619551 1.458747 2.547751 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423058 1.619452 -0.294186 2 6 0 -0.766186 0.722789 -0.177067 3 6 0 -0.616373 -0.669351 -0.105569 4 6 0 0.716689 -1.304941 -0.254580 5 1 0 -2.173411 2.372494 -0.170130 6 1 0 0.228377 2.657694 0.058989 7 6 0 -2.051358 1.292363 -0.112962 8 6 0 -1.754757 -1.483137 0.054531 9 1 0 0.742673 -2.298150 0.236453 10 6 0 -3.022462 -0.911082 0.119839 11 6 0 -3.173210 0.479979 0.028080 12 1 0 -1.647775 -2.563280 0.119315 13 1 0 -3.900150 -1.542489 0.240473 14 1 0 -4.166600 0.920894 0.071000 15 1 0 0.824758 1.673660 -1.328034 16 1 0 0.898095 -1.495378 -1.334813 17 16 0 2.132866 -0.341166 0.433923 18 8 0 1.450736 1.193302 0.594069 19 8 0 3.116235 -0.286205 -0.642138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4268328 0.6840086 0.5629009 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 340.8795942529 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001150 0.000596 0.000403 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) = -0.782711156327E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 -0.001835219 -0.005912703 -0.002937841 2 6 0.008274232 0.000876189 -0.000596562 3 6 -0.002052292 -0.000051048 0.000336946 4 6 -0.002406633 -0.000110413 0.001095520 5 1 -0.000335386 -0.000700157 -0.000091448 6 1 0.000188753 0.001098500 -0.000737812 7 6 -0.001753774 0.000664989 0.000485942 8 6 0.000212289 -0.000487588 0.000283456 9 1 -0.000906320 -0.000716839 -0.001071594 10 6 0.000806897 -0.000779865 0.000025872 11 6 0.000164373 0.001452786 0.000043178 12 1 -0.000600114 0.000233478 0.000013080 13 1 0.000263173 0.000630026 -0.000013908 14 1 0.000449155 -0.000079322 0.000047816 15 1 0.000316262 0.001277728 0.000561203 16 1 -0.001774475 -0.000248979 0.000035782 17 16 0.008790917 0.000041169 0.001451142 18 8 -0.004790032 0.001892119 0.005036401 19 8 -0.003011807 0.000919930 -0.003967175 ------------------------------------------------------------------- Cartesian Forces: Max 0.008790917 RMS 0.002307730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004667817 RMS 0.001284779 Search for a local minimum. Step number 30 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 29 30 DE= -4.41D-04 DEPred=-2.97D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 3.2656D+00 5.7453D-01 Trust test= 1.49D+00 RLast= 1.92D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 0 1 1 1 0 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00465 0.01755 0.01872 0.01955 0.02016 Eigenvalues --- 0.02054 0.02121 0.02153 0.02203 0.02294 Eigenvalues --- 0.03829 0.04491 0.05317 0.06823 0.07134 Eigenvalues --- 0.07294 0.10286 0.11184 0.12071 0.12364 Eigenvalues --- 0.13383 0.14368 0.15993 0.16004 0.16228 Eigenvalues --- 0.16368 0.18007 0.20903 0.21997 0.22650 Eigenvalues --- 0.23334 0.24742 0.29942 0.33625 0.33649 Eigenvalues --- 0.33682 0.33833 0.34271 0.36982 0.37424 Eigenvalues --- 0.37533 0.38567 0.40183 0.40664 0.43401 Eigenvalues --- 0.45442 0.48003 0.48485 0.50953 0.53125 Eigenvalues --- 0.67542 RFO step: Lambda=-4.27430296D-04 EMin= 4.64881904D-03 Quartic linear search produced a step of 1.14524. Iteration 1 RMS(Cart)= 0.02210845 RMS(Int)= 0.00059209 Iteration 2 RMS(Cart)= 0.00059193 RMS(Int)= 0.00026936 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00026936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82324 0.00467 0.00689 0.00686 0.01361 2.83685 R2 2.10480 -0.00099 -0.00052 -0.00491 -0.00543 2.09937 R3 2.09848 -0.00090 -0.00355 -0.00385 -0.00740 2.09108 R4 2.69027 0.00419 0.00642 0.00581 0.01195 2.70222 R5 2.64940 0.00260 0.00403 0.00312 0.00714 2.65654 R6 2.65921 -0.00142 -0.00351 -0.00432 -0.00788 2.65133 R7 2.80498 0.00173 0.00137 -0.00063 0.00096 2.80594 R8 2.66163 0.00021 -0.00161 -0.00077 -0.00241 2.65922 R9 2.09432 -0.00072 -0.00007 -0.00311 -0.00317 2.09115 R10 2.10098 0.00040 0.00148 0.00164 0.00312 2.10410 R11 3.48881 -0.00406 -0.00153 -0.00738 -0.00870 3.48011 R12 2.05698 0.00044 0.00000 0.00135 0.00135 2.05833 R13 2.63101 0.00131 0.00010 0.00260 0.00273 2.63374 R14 2.63113 0.00101 0.00046 0.00202 0.00254 2.63366 R15 2.05481 0.00050 -0.00026 0.00125 0.00099 2.05580 R16 2.64979 -0.00024 -0.00354 -0.00182 -0.00527 2.64453 R17 2.05587 0.00067 0.00016 0.00144 0.00159 2.05746 R18 2.05544 0.00045 -0.00003 0.00080 0.00077 2.05621 R19 3.18773 -0.00264 0.00564 -0.01049 -0.00498 3.18275 R20 2.75663 0.00439 0.00388 0.00619 0.01007 2.76670 A1 1.97737 -0.00050 0.00519 -0.00689 -0.00120 1.97617 A2 1.97168 -0.00094 -0.00237 -0.00523 -0.00750 1.96418 A3 1.92415 0.00006 -0.02079 0.00421 -0.01788 1.90627 A4 1.88908 0.00055 0.00055 0.00725 0.00762 1.89670 A5 1.77968 0.00061 0.01056 0.00292 0.01393 1.79360 A6 1.91173 0.00042 0.00867 -0.00134 0.00747 1.91921 A7 2.11168 -0.00247 -0.01054 -0.00475 -0.01609 2.09559 A8 2.08018 0.00211 0.01022 0.00307 0.01378 2.09395 A9 2.09114 0.00035 0.00013 0.00167 0.00189 2.09303 A10 2.11301 0.00154 -0.00304 0.00726 0.00386 2.11687 A11 2.08650 -0.00101 -0.00103 -0.00373 -0.00477 2.08173 A12 2.08275 -0.00053 0.00413 -0.00338 0.00111 2.08386 A13 1.93941 0.00097 0.00826 0.00650 0.01493 1.95434 A14 1.89381 0.00185 -0.00661 0.00917 0.00246 1.89627 A15 2.01300 -0.00113 -0.00554 -0.00345 -0.00917 2.00383 A16 1.84747 -0.00072 0.00129 -0.00741 -0.00616 1.84131 A17 1.85941 -0.00011 -0.00010 0.00108 0.00108 1.86049 A18 1.90350 -0.00091 0.00342 -0.00675 -0.00334 1.90016 A19 2.09631 -0.00083 -0.00250 -0.00303 -0.00547 2.09084 A20 2.09942 0.00034 0.00029 0.00140 0.00155 2.10097 A21 2.08745 0.00049 0.00221 0.00163 0.00392 2.09137 A22 2.09883 0.00051 -0.00021 0.00269 0.00238 2.10121 A23 2.09578 -0.00068 -0.00022 -0.00288 -0.00305 2.09272 A24 2.08854 0.00017 0.00044 0.00020 0.00068 2.08922 A25 2.09718 -0.00002 0.00089 -0.00057 0.00035 2.09753 A26 2.09589 -0.00008 0.00151 -0.00111 0.00039 2.09627 A27 2.09012 0.00011 -0.00240 0.00168 -0.00074 2.08938 A28 2.09308 -0.00017 0.00018 -0.00147 -0.00128 2.09180 A29 2.09830 0.00001 0.00210 -0.00065 0.00144 2.09974 A30 2.09180 0.00016 -0.00229 0.00212 -0.00017 2.09163 A31 1.77224 0.00347 -0.00292 0.00848 0.00467 1.77691 A32 1.83555 -0.00359 0.00574 -0.01721 -0.01155 1.82401 A33 1.88426 0.00131 -0.00211 0.01406 0.01231 1.89657 A34 2.10014 -0.00175 -0.02449 0.00236 -0.02342 2.07672 D1 -2.73919 -0.00058 -0.04696 0.00476 -0.04203 -2.78121 D2 0.38154 -0.00063 -0.06341 0.00466 -0.05862 0.32292 D3 1.38780 -0.00018 -0.04992 0.00462 -0.04537 1.34243 D4 -1.77465 -0.00022 -0.06638 0.00452 -0.06196 -1.83662 D5 -0.75748 -0.00009 -0.04385 0.00697 -0.03675 -0.79424 D6 2.36325 -0.00014 -0.06031 0.00687 -0.05335 2.30990 D7 1.06640 -0.00015 0.07324 -0.01513 0.05771 1.12410 D8 -3.11190 -0.00037 0.07558 -0.01957 0.05558 -3.05633 D9 -1.11358 0.00071 0.08459 -0.01046 0.07426 -1.03931 D10 -0.08773 0.00000 -0.00286 0.00290 0.00018 -0.08755 D11 3.10046 -0.00007 -0.00457 -0.00073 -0.00513 3.09533 D12 3.07485 0.00002 0.01366 0.00299 0.01663 3.09149 D13 -0.02014 -0.00004 0.01195 -0.00063 0.01132 -0.00882 D14 0.02287 0.00009 0.00590 0.00225 0.00836 0.03123 D15 -3.11512 0.00009 0.00675 0.00054 0.00754 -3.10759 D16 -3.13933 0.00001 -0.01040 0.00206 -0.00843 3.13542 D17 0.00586 0.00001 -0.00955 0.00036 -0.00926 -0.00340 D18 2.71992 -0.00024 0.02234 -0.00187 0.02046 2.74039 D19 -1.53899 0.00052 0.02464 -0.00175 0.02293 -1.51606 D20 0.60172 -0.00003 0.02003 -0.00589 0.01409 0.61581 D21 -0.46817 -0.00019 0.02391 0.00173 0.02563 -0.44254 D22 1.55610 0.00057 0.02621 0.00185 0.02810 1.58420 D23 -2.58637 0.00003 0.02160 -0.00228 0.01926 -2.56712 D24 0.01793 0.00006 -0.00622 0.00072 -0.00547 0.01246 D25 -3.13271 0.00004 -0.00575 0.00070 -0.00505 -3.13776 D26 -3.07788 -0.00006 -0.00771 -0.00313 -0.01076 -3.08864 D27 0.05467 -0.00008 -0.00724 -0.00315 -0.01034 0.04433 D28 -0.29285 0.00037 0.00705 -0.00026 0.00697 -0.28588 D29 -2.25501 -0.00117 0.00852 -0.01304 -0.00429 -2.25931 D30 -2.45375 -0.00004 0.00015 -0.00719 -0.00698 -2.46073 D31 1.86728 -0.00158 0.00162 -0.01997 -0.01825 1.84903 D32 1.84268 0.00129 -0.00292 0.00409 0.00120 1.84388 D33 -0.11948 -0.00025 -0.00144 -0.00869 -0.01007 -0.12955 D34 0.01084 0.00003 0.00130 -0.00009 0.00125 0.01209 D35 -3.13462 -0.00001 -0.00086 -0.00059 -0.00144 -3.13606 D36 -3.12717 0.00003 0.00215 -0.00178 0.00045 -3.12672 D37 0.01056 -0.00001 0.00000 -0.00228 -0.00225 0.00831 D38 -0.00130 -0.00004 -0.00204 -0.00051 -0.00256 -0.00386 D39 3.13831 -0.00005 -0.00159 -0.00165 -0.00325 3.13507 D40 -3.13389 -0.00002 -0.00251 -0.00047 -0.00296 -3.13685 D41 0.00573 -0.00003 -0.00205 -0.00162 -0.00365 0.00208 D42 -0.01313 -0.00001 0.00449 0.00018 0.00467 -0.00846 D43 3.13231 0.00003 0.00664 0.00068 0.00734 3.13966 D44 3.13043 0.00000 0.00403 0.00132 0.00535 3.13578 D45 -0.00731 0.00004 0.00618 0.00182 0.00802 0.00072 D46 -0.52642 0.00017 -0.05180 0.01171 -0.03961 -0.56603 D47 1.39869 -0.00190 -0.04740 0.00103 -0.04619 1.35250 Item Value Threshold Converged? Maximum Force 0.004668 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.102132 0.001800 NO RMS Displacement 0.022243 0.001200 NO Predicted change in Energy=-4.129527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.573609 -1.116117 -0.100494 2 6 0 -2.823200 0.183157 -0.051857 3 6 0 -3.524754 1.400003 0.005864 4 6 0 -5.005875 1.441521 -0.090587 5 1 0 -0.879207 -0.762631 -0.057535 6 1 0 -2.962128 -1.987391 0.217569 7 6 0 -1.420575 0.181720 -0.018514 8 6 0 -2.805144 2.605002 0.107586 9 1 0 -5.424850 2.359530 0.363567 10 6 0 -1.411799 2.593891 0.135739 11 6 0 -0.716414 1.381382 0.067566 12 1 0 -3.337763 3.552315 0.156575 13 1 0 -0.859528 3.529366 0.208412 14 1 0 0.371489 1.379242 0.088160 15 1 0 -3.994632 -1.325532 -1.102165 16 1 0 -5.291570 1.484442 -1.165896 17 16 0 -5.871865 0.021252 0.699583 18 8 0 -4.620130 -1.092082 0.873663 19 8 0 -6.792302 -0.465681 -0.329595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501197 0.000000 3 C 2.518841 1.405782 0.000000 4 C 2.931382 2.519733 1.484839 0.000000 5 H 2.717829 2.161863 3.417590 4.678543 0.000000 6 H 1.110941 2.191614 3.440320 4.003661 2.431928 7 C 2.515284 1.403021 2.431538 3.800877 1.089221 8 C 3.805334 2.427155 1.407200 2.497235 3.882970 9 H 3.965169 3.417273 2.158473 1.106588 5.530649 10 C 4.300394 2.799801 2.430395 3.781080 3.404006 11 C 3.798592 2.426633 2.809079 4.292797 2.153821 12 H 4.681449 3.414593 2.165670 2.701692 4.970825 13 H 5.389079 3.888555 3.417404 4.651956 4.300274 14 H 4.671852 3.414126 3.897168 5.380695 2.484570 15 H 1.106554 2.179804 2.979439 3.114881 3.333764 16 H 3.293840 3.004543 2.121742 1.113442 5.074125 17 S 2.686208 3.144080 2.809115 1.841595 5.110219 18 O 1.429953 2.389933 2.857168 2.738197 3.869130 19 O 3.291738 4.031365 3.777589 2.624093 5.926793 6 7 8 9 10 6 H 0.000000 7 C 2.671547 0.000000 8 C 4.596392 2.793784 0.000000 9 H 4.998203 4.574172 2.643604 0.000000 10 C 4.837186 2.417114 1.393674 4.026339 0.000000 11 C 4.051464 1.393714 2.421082 4.818065 1.399424 12 H 5.552762 3.881646 1.087881 2.412781 2.151360 13 H 5.903865 3.401911 2.156394 4.715374 1.088759 14 H 4.739617 2.157993 3.404976 5.885096 2.158183 15 H 1.801616 3.173623 4.281061 4.215872 4.854412 16 H 4.403851 4.242425 3.009938 1.767145 4.240019 17 S 3.568411 4.511696 4.053518 2.404220 5.179632 18 O 1.995246 3.557485 4.189210 3.580698 4.942097 19 O 4.157550 5.419534 5.051500 3.214377 6.207039 11 12 13 14 15 11 C 0.000000 12 H 3.404753 0.000000 13 H 2.157349 2.478884 0.000000 14 H 1.088101 4.299474 2.480503 0.000000 15 H 4.409350 5.080286 5.925920 5.272162 0.000000 16 H 4.739631 3.137259 5.070842 5.801204 3.095491 17 S 5.369178 4.380061 6.137723 6.418524 2.929869 18 O 4.691142 4.871253 5.995204 5.625008 2.085580 19 O 6.362844 5.321136 7.172703 7.409329 3.027072 16 17 18 19 16 H 0.000000 17 S 2.440836 0.000000 18 O 3.353969 1.684239 0.000000 19 O 2.598956 1.464075 2.560965 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437789 1.612603 -0.317123 2 6 0 -0.767461 0.725895 -0.195827 3 6 0 -0.610800 -0.669027 -0.119185 4 6 0 0.723195 -1.304400 -0.265828 5 1 0 -2.167125 2.373252 -0.167344 6 1 0 0.242420 2.661998 -0.009240 7 6 0 -2.048636 1.291833 -0.113525 8 6 0 -1.747610 -1.480827 0.050680 9 1 0 0.759525 -2.304724 0.205943 10 6 0 -3.016657 -0.909862 0.127129 11 6 0 -3.169896 0.478414 0.039987 12 1 0 -1.637850 -2.561252 0.114868 13 1 0 -3.893647 -1.542769 0.252488 14 1 0 -4.163434 0.918208 0.098525 15 1 0 0.860484 1.616271 -1.339755 16 1 0 0.917484 -1.478684 -1.348247 17 16 0 2.121624 -0.337718 0.442262 18 8 0 1.430840 1.188015 0.620075 19 8 0 3.111237 -0.281339 -0.635235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4251532 0.6866123 0.5658851 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0580080724 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000294 0.000642 -0.000220 Ang= 0.08 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) = -0.787626388225E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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 0.000425678 -0.000873073 -0.000142766 2 6 0.001917446 -0.000281530 0.000412227 3 6 -0.000571776 0.000281379 0.000392353 4 6 -0.000793614 -0.001059913 -0.000881897 5 1 0.000141493 -0.000203023 -0.000073726 6 1 -0.000303278 0.000637783 -0.000088994 7 6 -0.000556578 -0.000859214 -0.000042955 8 6 -0.000484234 -0.000018644 0.000176839 9 1 -0.000018285 0.000015372 -0.000510223 10 6 0.000255221 0.000670776 -0.000026929 11 6 0.000867975 0.000219905 0.000091276 12 1 -0.000223512 0.000229890 0.000060918 13 1 -0.000145593 0.000453686 0.000092062 14 1 0.000257851 -0.000367561 -0.000085094 15 1 -0.000491493 0.000126057 -0.000361556 16 1 -0.001271786 -0.000066731 0.000312989 17 16 0.003013043 -0.001113335 0.001098421 18 8 -0.001899110 0.001007828 0.000671202 19 8 -0.000119448 0.001200346 -0.001094148 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013043 RMS 0.000765085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002530527 RMS 0.000557924 Search for a local minimum. Step number 31 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 29 30 31 DE= -4.92D-04 DEPred=-4.13D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 3.2656D+00 5.9184D-01 Trust test= 1.19D+00 RLast= 1.97D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 0 1 1 1 0 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00515 0.01766 0.01896 0.01958 0.02017 Eigenvalues --- 0.02061 0.02122 0.02154 0.02203 0.02294 Eigenvalues --- 0.03729 0.04494 0.05321 0.06798 0.07196 Eigenvalues --- 0.07373 0.09914 0.11081 0.12023 0.12353 Eigenvalues --- 0.13461 0.14692 0.15980 0.16000 0.16222 Eigenvalues --- 0.17014 0.17931 0.20900 0.21787 0.22064 Eigenvalues --- 0.23036 0.24617 0.25814 0.33626 0.33651 Eigenvalues --- 0.33666 0.33773 0.34215 0.37105 0.37385 Eigenvalues --- 0.38070 0.38477 0.40079 0.40700 0.42655 Eigenvalues --- 0.45633 0.47941 0.48471 0.50945 0.53996 Eigenvalues --- 0.66987 RFO step: Lambda=-9.14796830D-05 EMin= 5.14741993D-03 Quartic linear search produced a step of 0.30891. Iteration 1 RMS(Cart)= 0.00766122 RMS(Int)= 0.00006403 Iteration 2 RMS(Cart)= 0.00005066 RMS(Int)= 0.00004548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83685 0.00062 0.00420 -0.00086 0.00332 2.84017 R2 2.09937 -0.00069 -0.00168 -0.00138 -0.00306 2.09632 R3 2.09108 0.00049 -0.00229 0.00130 -0.00099 2.09010 R4 2.70222 0.00072 0.00369 0.00047 0.00411 2.70633 R5 2.65654 0.00100 0.00221 0.00051 0.00271 2.65926 R6 2.65133 0.00000 -0.00244 0.00006 -0.00239 2.64894 R7 2.80594 0.00070 0.00030 -0.00023 0.00010 2.80604 R8 2.65922 0.00020 -0.00074 -0.00001 -0.00075 2.65847 R9 2.09115 -0.00019 -0.00098 -0.00015 -0.00113 2.09001 R10 2.10410 0.00002 0.00096 0.00003 0.00100 2.10510 R11 3.48011 -0.00158 -0.00269 -0.00031 -0.00296 3.47715 R12 2.05833 0.00025 0.00042 0.00031 0.00072 2.05905 R13 2.63374 0.00111 0.00084 0.00114 0.00199 2.63573 R14 2.63366 0.00082 0.00078 0.00068 0.00147 2.63514 R15 2.05580 0.00031 0.00030 0.00049 0.00080 2.05660 R16 2.64453 0.00139 -0.00163 0.00141 -0.00021 2.64432 R17 2.05746 0.00032 0.00049 0.00021 0.00070 2.05816 R18 2.05621 0.00026 0.00024 0.00011 0.00035 2.05656 R19 3.18275 -0.00182 -0.00154 -0.00579 -0.00734 3.17541 R20 2.76670 0.00045 0.00311 -0.00024 0.00287 2.76957 A1 1.97617 -0.00007 -0.00037 -0.00018 -0.00046 1.97570 A2 1.96418 -0.00017 -0.00232 0.00114 -0.00116 1.96301 A3 1.90627 0.00040 -0.00552 0.00090 -0.00485 1.90142 A4 1.89670 0.00023 0.00236 0.00221 0.00454 1.90124 A5 1.79360 -0.00013 0.00430 -0.00174 0.00263 1.79623 A6 1.91921 -0.00027 0.00231 -0.00272 -0.00042 1.91879 A7 2.09559 -0.00102 -0.00497 -0.00130 -0.00640 2.08920 A8 2.09395 0.00062 0.00426 0.00065 0.00499 2.09894 A9 2.09303 0.00040 0.00058 0.00081 0.00141 2.09444 A10 2.11687 0.00032 0.00119 0.00023 0.00135 2.11822 A11 2.08173 -0.00008 -0.00147 -0.00008 -0.00156 2.08017 A12 2.08386 -0.00023 0.00034 -0.00005 0.00036 2.08422 A13 1.95434 -0.00018 0.00461 -0.00241 0.00223 1.95657 A14 1.89627 0.00139 0.00076 0.00709 0.00782 1.90409 A15 2.00383 -0.00044 -0.00283 -0.00064 -0.00350 2.00033 A16 1.84131 -0.00043 -0.00190 -0.00274 -0.00467 1.83664 A17 1.86049 0.00026 0.00033 0.00223 0.00258 1.86307 A18 1.90016 -0.00067 -0.00103 -0.00396 -0.00498 1.89518 A19 2.09084 0.00011 -0.00169 0.00139 -0.00029 2.09055 A20 2.10097 -0.00018 0.00048 -0.00070 -0.00024 2.10073 A21 2.09137 0.00007 0.00121 -0.00069 0.00053 2.09190 A22 2.10121 0.00009 0.00073 -0.00002 0.00070 2.10191 A23 2.09272 -0.00013 -0.00094 0.00021 -0.00073 2.09200 A24 2.08922 0.00004 0.00021 -0.00019 0.00003 2.08925 A25 2.09753 -0.00010 0.00011 -0.00009 0.00002 2.09755 A26 2.09627 -0.00032 0.00012 -0.00175 -0.00164 2.09464 A27 2.08938 0.00042 -0.00023 0.00185 0.00162 2.09099 A28 2.09180 -0.00013 -0.00040 0.00005 -0.00034 2.09146 A29 2.09974 -0.00032 0.00045 -0.00198 -0.00153 2.09821 A30 2.09163 0.00045 -0.00005 0.00193 0.00187 2.09350 A31 1.77691 0.00110 0.00144 0.00065 0.00196 1.77887 A32 1.82401 -0.00253 -0.00357 -0.00988 -0.01346 1.81054 A33 1.89657 0.00077 0.00380 0.00381 0.00769 1.90426 A34 2.07672 -0.00029 -0.00723 0.00251 -0.00493 2.07179 D1 -2.78121 -0.00016 -0.01298 0.00022 -0.01273 -2.79395 D2 0.32292 0.00000 -0.01811 0.00522 -0.01286 0.31005 D3 1.34243 -0.00028 -0.01401 -0.00352 -0.01753 1.32490 D4 -1.83662 -0.00012 -0.01914 0.00148 -0.01766 -1.85428 D5 -0.79424 -0.00011 -0.01135 -0.00145 -0.01278 -0.80702 D6 2.30990 0.00005 -0.01648 0.00355 -0.01292 2.29698 D7 1.12410 -0.00019 0.01783 -0.00354 0.01423 1.13833 D8 -3.05633 -0.00015 0.01717 -0.00426 0.01283 -3.04350 D9 -1.03931 -0.00007 0.02294 -0.00377 0.01921 -1.02010 D10 -0.08755 0.00013 0.00006 0.00348 0.00357 -0.08398 D11 3.09533 0.00007 -0.00159 0.00055 -0.00100 3.09433 D12 3.09149 -0.00003 0.00514 -0.00152 0.00362 3.09511 D13 -0.00882 -0.00010 0.00350 -0.00445 -0.00095 -0.00977 D14 0.03123 -0.00003 0.00258 -0.00122 0.00140 0.03263 D15 -3.10759 -0.00006 0.00233 -0.00174 0.00063 -3.10695 D16 3.13542 0.00010 -0.00260 0.00373 0.00110 3.13652 D17 -0.00340 0.00007 -0.00286 0.00321 0.00033 -0.00306 D18 2.74039 0.00000 0.00632 0.00116 0.00747 2.74786 D19 -1.51606 0.00023 0.00708 0.00079 0.00789 -1.50817 D20 0.61581 0.00012 0.00435 0.00058 0.00491 0.62072 D21 -0.44254 0.00006 0.00792 0.00409 0.01201 -0.43053 D22 1.58420 0.00030 0.00868 0.00372 0.01242 1.59662 D23 -2.56712 0.00018 0.00595 0.00351 0.00945 -2.55767 D24 0.01246 0.00006 -0.00169 0.00282 0.00114 0.01360 D25 -3.13776 0.00008 -0.00156 0.00306 0.00150 -3.13625 D26 -3.08864 -0.00002 -0.00332 -0.00006 -0.00337 -3.09201 D27 0.04433 0.00000 -0.00319 0.00018 -0.00300 0.04133 D28 -0.28588 -0.00037 0.00215 -0.00524 -0.00306 -0.28894 D29 -2.25931 -0.00076 -0.00133 -0.00629 -0.00758 -2.26689 D30 -2.46073 -0.00005 -0.00216 -0.00339 -0.00554 -2.46627 D31 1.84903 -0.00044 -0.00564 -0.00444 -0.01006 1.83897 D32 1.84388 0.00063 0.00037 0.00054 0.00092 1.84479 D33 -0.12955 0.00024 -0.00311 -0.00051 -0.00360 -0.13315 D34 0.01209 -0.00001 0.00039 -0.00028 0.00011 0.01220 D35 -3.13606 0.00002 -0.00045 0.00043 -0.00002 -3.13608 D36 -3.12672 -0.00004 0.00014 -0.00081 -0.00066 -3.12738 D37 0.00831 -0.00001 -0.00069 -0.00010 -0.00078 0.00753 D38 -0.00386 0.00000 -0.00079 0.00008 -0.00071 -0.00458 D39 3.13507 0.00001 -0.00100 0.00069 -0.00032 3.13475 D40 -3.13685 -0.00001 -0.00091 -0.00016 -0.00107 -3.13792 D41 0.00208 0.00000 -0.00113 0.00045 -0.00068 0.00140 D42 -0.00846 -0.00003 0.00144 -0.00137 0.00007 -0.00839 D43 3.13966 -0.00005 0.00227 -0.00206 0.00021 3.13987 D44 3.13578 -0.00004 0.00165 -0.00197 -0.00032 3.13546 D45 0.00072 -0.00006 0.00248 -0.00266 -0.00018 0.00054 D46 -0.56603 0.00069 -0.01224 0.00694 -0.00521 -0.57124 D47 1.35250 -0.00137 -0.01427 -0.00243 -0.01667 1.33583 Item Value Threshold Converged? Maximum Force 0.002531 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.028504 0.001800 NO RMS Displacement 0.007674 0.001200 NO Predicted change in Energy=-7.581938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.575780 -1.116044 -0.103827 2 6 0 -2.819076 0.181554 -0.053755 3 6 0 -3.524093 1.398151 0.001946 4 6 0 -5.005366 1.438099 -0.093647 5 1 0 -0.875702 -0.763242 -0.055468 6 1 0 -2.965414 -1.989991 0.203202 7 6 0 -1.417803 0.181148 -0.016902 8 6 0 -2.805684 2.603165 0.106428 9 1 0 -5.426425 2.358876 0.351424 10 6 0 -1.411617 2.593870 0.137944 11 6 0 -0.714510 1.382394 0.071231 12 1 0 -3.339918 3.550058 0.155339 13 1 0 -0.862109 3.531248 0.212533 14 1 0 0.373522 1.379652 0.094509 15 1 0 -4.009716 -1.314160 -1.101703 16 1 0 -5.300536 1.470551 -1.167308 17 16 0 -5.863444 0.021453 0.707925 18 8 0 -4.613264 -1.087598 0.882991 19 8 0 -6.786920 -0.455794 -0.325224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502953 0.000000 3 C 2.516949 1.407217 0.000000 4 C 2.927023 2.521975 1.484891 0.000000 5 H 2.723459 2.160867 3.418903 4.679902 0.000000 6 H 1.109323 2.191586 3.439786 4.000165 2.436949 7 C 2.519350 1.401757 2.432675 3.802160 1.089603 8 C 3.803915 2.426940 1.406801 2.497200 3.883780 9 H 3.963232 3.420990 2.159628 1.105988 5.533739 10 C 4.301803 2.799456 2.431212 3.782125 3.405116 11 C 3.802592 2.426280 2.810481 4.294383 2.155410 12 H 4.679242 3.414940 2.165214 2.701126 4.972058 13 H 5.390864 3.888584 3.417691 4.652053 4.302866 14 H 4.675983 3.413224 3.898758 5.382495 2.484964 15 H 1.106032 2.180132 2.968248 3.095549 3.349651 16 H 3.285764 3.009844 2.127944 1.113969 5.079880 17 S 2.680717 3.142286 2.804686 1.840027 5.106475 18 O 1.432129 2.389007 2.853328 2.736185 3.867207 19 O 3.285783 4.027865 3.766987 2.610439 5.925352 6 7 8 9 10 6 H 0.000000 7 C 2.675330 0.000000 8 C 4.596951 2.794207 0.000000 9 H 4.999119 4.576813 2.643480 0.000000 10 C 4.840487 2.417693 1.394454 4.027341 0.000000 11 C 4.056718 1.394769 2.421679 4.820183 1.399315 12 H 5.552899 3.882492 1.088303 2.410576 2.152427 13 H 5.908304 3.403617 2.156405 4.714524 1.089129 14 H 4.744976 2.158163 3.406535 5.887637 2.159383 15 H 1.802801 3.182884 4.272553 4.196407 4.853816 16 H 4.393909 4.249895 3.021507 1.763949 4.253142 17 S 3.563598 4.507172 4.046842 2.404501 5.173100 18 O 1.997959 3.553941 4.182359 3.580779 4.935468 19 O 4.151735 5.415549 5.039225 3.198619 6.197487 11 12 13 14 15 11 C 0.000000 12 H 3.405673 0.000000 13 H 2.158547 2.478541 0.000000 14 H 1.088285 4.301628 2.483964 0.000000 15 H 4.416510 5.068470 5.925591 5.282075 0.000000 16 H 4.751146 3.149248 5.084297 5.813379 3.070038 17 S 5.363679 4.373166 6.130043 6.412544 2.914605 18 O 4.686160 4.864025 5.987856 5.619347 2.086771 19 O 6.356907 5.306563 7.161639 7.403848 3.008750 16 17 18 19 16 H 0.000000 17 S 2.435826 0.000000 18 O 3.349656 1.680354 0.000000 19 O 2.574732 1.465595 2.565880 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441017 1.610984 -0.325098 2 6 0 -0.768555 0.727687 -0.200235 3 6 0 -0.607704 -0.668237 -0.124179 4 6 0 0.727424 -1.301476 -0.270265 5 1 0 -2.168974 2.373037 -0.168710 6 1 0 0.246727 2.662395 -0.029491 7 6 0 -2.049066 1.291427 -0.114155 8 6 0 -1.742604 -1.481053 0.050235 9 1 0 0.765170 -2.304758 0.193641 10 6 0 -3.013214 -0.912173 0.130401 11 6 0 -3.169394 0.475666 0.043259 12 1 0 -1.630411 -2.561590 0.115490 13 1 0 -3.887818 -1.548345 0.259069 14 1 0 -4.162940 0.915504 0.104676 15 1 0 0.870413 1.598254 -1.344295 16 1 0 0.933961 -1.471117 -1.351696 17 16 0 2.117566 -0.332894 0.447408 18 8 0 1.425624 1.188050 0.624991 19 8 0 3.105049 -0.287304 -0.634613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4233119 0.6879264 0.5671756 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1524580392 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000576 0.000165 -0.000289 Ang= 0.08 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) = -0.788606204240E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 0.000875199 0.000469663 0.000549973 2 6 -0.000095168 -0.000362667 0.000182753 3 6 0.000002973 0.000393992 0.000324036 4 6 -0.000047631 -0.000842430 -0.000901383 5 1 0.000128131 0.000025792 -0.000018642 6 1 -0.000184848 0.000151700 0.000023019 7 6 -0.000092901 -0.000716466 -0.000083011 8 6 -0.000390108 0.000047450 0.000129282 9 1 0.000056059 0.000280792 -0.000249570 10 6 0.000126735 0.000472990 -0.000021214 11 6 0.000477965 0.000023774 0.000076998 12 1 -0.000032204 0.000098239 0.000021639 13 1 -0.000136733 0.000186872 0.000067520 14 1 0.000101074 -0.000228029 -0.000083150 15 1 -0.000437512 -0.000157699 -0.000470786 16 1 -0.000568490 -0.000009606 0.000312261 17 16 0.000744673 -0.000612481 0.000638540 18 8 -0.000666324 0.000215025 -0.000326152 19 8 0.000139108 0.000563090 -0.000172113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901383 RMS 0.000373215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000983166 RMS 0.000241279 Search for a local minimum. Step number 32 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 29 30 31 32 DE= -9.80D-05 DEPred=-7.58D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 6.16D-02 DXNew= 3.2656D+00 1.8470D-01 Trust test= 1.29D+00 RLast= 6.16D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 1 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00569 0.01767 0.01899 0.01949 0.02017 Eigenvalues --- 0.02058 0.02122 0.02154 0.02205 0.02294 Eigenvalues --- 0.03430 0.04366 0.05338 0.06769 0.07065 Eigenvalues --- 0.07480 0.09580 0.11175 0.12052 0.12392 Eigenvalues --- 0.12984 0.13871 0.15905 0.15998 0.16106 Eigenvalues --- 0.16259 0.17926 0.20708 0.22006 0.22523 Eigenvalues --- 0.22990 0.24404 0.25426 0.33628 0.33659 Eigenvalues --- 0.33680 0.33843 0.34472 0.37156 0.37284 Eigenvalues --- 0.37745 0.38709 0.39953 0.40697 0.42491 Eigenvalues --- 0.45564 0.47941 0.48463 0.50794 0.54460 Eigenvalues --- 0.64544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 RFO step: Lambda=-1.38179830D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43495 -0.43495 Iteration 1 RMS(Cart)= 0.00336251 RMS(Int)= 0.00001272 Iteration 2 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84017 -0.00032 0.00144 -0.00130 0.00014 2.84031 R2 2.09632 -0.00021 -0.00133 0.00017 -0.00116 2.09516 R3 2.09010 0.00062 -0.00043 0.00167 0.00124 2.09134 R4 2.70633 -0.00001 0.00179 -0.00022 0.00157 2.70790 R5 2.65926 0.00033 0.00118 -0.00020 0.00098 2.66023 R6 2.64894 0.00021 -0.00104 0.00058 -0.00046 2.64847 R7 2.80604 0.00024 0.00004 -0.00010 -0.00006 2.80598 R8 2.65847 0.00008 -0.00033 0.00013 -0.00020 2.65827 R9 2.09001 0.00011 -0.00049 0.00064 0.00015 2.09016 R10 2.10510 -0.00015 0.00043 -0.00059 -0.00015 2.10494 R11 3.47715 -0.00029 -0.00129 0.00039 -0.00090 3.47625 R12 2.05905 0.00004 0.00031 -0.00017 0.00015 2.05920 R13 2.63573 0.00053 0.00087 0.00029 0.00115 2.63688 R14 2.63514 0.00040 0.00064 0.00016 0.00080 2.63594 R15 2.05660 0.00010 0.00035 0.00004 0.00039 2.05699 R16 2.64432 0.00082 -0.00009 0.00063 0.00055 2.64487 R17 2.05816 0.00010 0.00030 -0.00005 0.00025 2.05840 R18 2.05656 0.00010 0.00015 0.00001 0.00016 2.05672 R19 3.17541 -0.00067 -0.00319 -0.00163 -0.00482 3.17059 R20 2.76957 -0.00015 0.00125 -0.00037 0.00088 2.77046 A1 1.97570 0.00008 -0.00020 0.00023 0.00004 1.97574 A2 1.96301 0.00003 -0.00051 0.00059 0.00008 1.96309 A3 1.90142 0.00022 -0.00211 0.00248 0.00035 1.90177 A4 1.90124 0.00002 0.00197 -0.00025 0.00172 1.90296 A5 1.79623 -0.00014 0.00114 -0.00141 -0.00025 1.79598 A6 1.91879 -0.00024 -0.00018 -0.00189 -0.00207 1.91672 A7 2.08920 -0.00021 -0.00278 0.00137 -0.00142 2.08777 A8 2.09894 0.00004 0.00217 -0.00128 0.00090 2.09984 A9 2.09444 0.00017 0.00061 -0.00004 0.00058 2.09502 A10 2.11822 -0.00007 0.00059 -0.00038 0.00019 2.11841 A11 2.08017 0.00010 -0.00068 0.00039 -0.00029 2.07988 A12 2.08422 -0.00002 0.00016 0.00003 0.00019 2.08441 A13 1.95657 -0.00030 0.00097 -0.00259 -0.00162 1.95495 A14 1.90409 0.00069 0.00340 0.00351 0.00692 1.91101 A15 2.00033 -0.00009 -0.00152 0.00047 -0.00106 1.99927 A16 1.83664 -0.00022 -0.00203 -0.00154 -0.00357 1.83307 A17 1.86307 0.00022 0.00112 0.00118 0.00230 1.86537 A18 1.89518 -0.00032 -0.00217 -0.00127 -0.00344 1.89175 A19 2.09055 0.00020 -0.00012 0.00097 0.00085 2.09140 A20 2.10073 -0.00015 -0.00011 -0.00027 -0.00038 2.10035 A21 2.09190 -0.00005 0.00023 -0.00070 -0.00047 2.09143 A22 2.10191 -0.00002 0.00031 -0.00016 0.00015 2.10206 A23 2.09200 0.00003 -0.00032 0.00035 0.00003 2.09203 A24 2.08925 -0.00001 0.00001 -0.00019 -0.00018 2.08907 A25 2.09755 -0.00006 0.00001 -0.00012 -0.00011 2.09745 A26 2.09464 -0.00019 -0.00071 -0.00065 -0.00136 2.09327 A27 2.09099 0.00025 0.00070 0.00077 0.00147 2.09246 A28 2.09146 -0.00004 -0.00015 0.00017 0.00002 2.09148 A29 2.09821 -0.00022 -0.00067 -0.00093 -0.00160 2.09661 A30 2.09350 0.00026 0.00081 0.00077 0.00158 2.09508 A31 1.77887 0.00017 0.00085 0.00026 0.00110 1.77997 A32 1.81054 -0.00098 -0.00585 -0.00203 -0.00788 1.80266 A33 1.90426 0.00031 0.00334 0.00147 0.00482 1.90908 A34 2.07179 0.00010 -0.00215 0.00370 0.00153 2.07332 D1 -2.79395 -0.00003 -0.00554 0.00426 -0.00127 -2.79522 D2 0.31005 0.00006 -0.00560 0.00601 0.00042 0.31047 D3 1.32490 -0.00015 -0.00763 0.00395 -0.00368 1.32122 D4 -1.85428 -0.00006 -0.00768 0.00569 -0.00199 -1.85627 D5 -0.80702 -0.00002 -0.00556 0.00421 -0.00135 -0.80837 D6 2.29698 0.00007 -0.00562 0.00595 0.00034 2.29732 D7 1.13833 -0.00014 0.00619 -0.00880 -0.00261 1.13572 D8 -3.04350 -0.00003 0.00558 -0.00812 -0.00254 -3.04604 D9 -1.02010 -0.00018 0.00835 -0.00994 -0.00159 -1.02169 D10 -0.08398 0.00007 0.00155 0.00028 0.00183 -0.08214 D11 3.09433 0.00004 -0.00044 -0.00072 -0.00116 3.09317 D12 3.09511 -0.00002 0.00158 -0.00143 0.00014 3.09525 D13 -0.00977 -0.00005 -0.00041 -0.00243 -0.00285 -0.01262 D14 0.03263 -0.00003 0.00061 -0.00023 0.00038 0.03301 D15 -3.10695 -0.00005 0.00028 -0.00013 0.00015 -3.10680 D16 3.13652 0.00005 0.00048 0.00155 0.00203 3.13855 D17 -0.00306 0.00004 0.00015 0.00165 0.00180 -0.00126 D18 2.74786 0.00010 0.00325 0.00002 0.00326 2.75112 D19 -1.50817 0.00008 0.00343 -0.00119 0.00224 -1.50594 D20 0.62072 0.00012 0.00214 0.00013 0.00227 0.62299 D21 -0.43053 0.00013 0.00522 0.00103 0.00625 -0.42428 D22 1.59662 0.00012 0.00540 -0.00018 0.00522 1.60185 D23 -2.55767 0.00015 0.00411 0.00115 0.00525 -2.55242 D24 0.01360 0.00002 0.00050 0.00149 0.00199 0.01559 D25 -3.13625 0.00003 0.00065 0.00116 0.00181 -3.13444 D26 -3.09201 0.00000 -0.00146 0.00052 -0.00094 -3.09295 D27 0.04133 0.00000 -0.00131 0.00019 -0.00112 0.04021 D28 -0.28894 -0.00035 -0.00133 -0.00417 -0.00551 -0.29445 D29 -2.26689 -0.00042 -0.00330 -0.00517 -0.00847 -2.27535 D30 -2.46627 -0.00006 -0.00241 -0.00204 -0.00445 -2.47072 D31 1.83897 -0.00013 -0.00438 -0.00304 -0.00741 1.83156 D32 1.84479 0.00024 0.00040 -0.00025 0.00015 1.84494 D33 -0.13315 0.00017 -0.00157 -0.00125 -0.00281 -0.13597 D34 0.01220 0.00000 0.00005 0.00010 0.00015 0.01235 D35 -3.13608 0.00002 -0.00001 0.00082 0.00081 -3.13526 D36 -3.12738 -0.00002 -0.00029 0.00020 -0.00008 -3.12746 D37 0.00753 0.00000 -0.00034 0.00092 0.00058 0.00811 D38 -0.00458 0.00001 -0.00031 0.00025 -0.00006 -0.00464 D39 3.13475 0.00002 -0.00014 0.00047 0.00033 3.13508 D40 -3.13792 0.00000 -0.00047 0.00058 0.00011 -3.13781 D41 0.00140 0.00001 -0.00029 0.00080 0.00050 0.00191 D42 -0.00839 -0.00002 0.00003 -0.00105 -0.00102 -0.00941 D43 3.13987 -0.00005 0.00009 -0.00177 -0.00167 3.13820 D44 3.13546 -0.00003 -0.00014 -0.00127 -0.00141 3.13406 D45 0.00054 -0.00005 -0.00008 -0.00198 -0.00206 -0.00152 D46 -0.57124 0.00046 -0.00227 0.00825 0.00600 -0.56525 D47 1.33583 -0.00045 -0.00725 0.00661 -0.00064 1.33519 Item Value Threshold Converged? Maximum Force 0.000983 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.019565 0.001800 NO RMS Displacement 0.003366 0.001200 NO Predicted change in Energy=-2.028234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.574807 -1.116565 -0.104444 2 6 0 -2.817359 0.180666 -0.053841 3 6 0 -3.523720 1.397161 0.000107 4 6 0 -5.004987 1.435939 -0.095598 5 1 0 -0.873051 -0.763039 -0.055886 6 1 0 -2.965449 -1.990437 0.202594 7 6 0 -1.416338 0.180738 -0.016791 8 6 0 -2.806221 2.602423 0.106565 9 1 0 -5.424857 2.359197 0.345632 10 6 0 -1.411753 2.594172 0.139375 11 6 0 -0.713629 1.382983 0.072038 12 1 0 -3.341161 3.549134 0.155871 13 1 0 -0.864267 3.532736 0.215838 14 1 0 0.374501 1.379334 0.094626 15 1 0 -4.010722 -1.313329 -1.102451 16 1 0 -5.307595 1.464456 -1.167214 17 16 0 -5.860324 0.021398 0.711510 18 8 0 -4.613428 -1.088139 0.882383 19 8 0 -6.788688 -0.445440 -0.322675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503029 0.000000 3 C 2.516418 1.407735 0.000000 4 C 2.925879 2.522532 1.484862 0.000000 5 H 2.725220 2.161231 3.419890 4.680810 0.000000 6 H 1.108711 2.191204 3.439257 3.998585 2.439559 7 C 2.519855 1.401511 2.433317 3.802649 1.089681 8 C 3.803435 2.427089 1.406696 2.497224 3.884569 9 H 3.963102 3.421202 2.158523 1.106066 5.534304 10 C 4.302072 2.799656 2.431591 3.782598 3.405760 11 C 3.803318 2.426333 2.811047 4.294957 2.155735 12 H 4.678793 3.415395 2.165312 2.701323 4.973052 13 H 5.391253 3.888916 3.417588 4.651786 4.304369 14 H 4.676128 3.412744 3.899408 5.383148 2.483707 15 H 1.106687 2.180761 2.966405 3.092053 3.353073 16 H 3.285378 3.014796 2.132927 1.113888 5.085467 17 S 2.680360 3.141777 2.803308 1.839552 5.106578 18 O 1.432958 2.390030 2.853523 2.735093 3.869944 19 O 3.290450 4.029358 3.762895 2.602449 5.930161 6 7 8 9 10 6 H 0.000000 7 C 2.676168 0.000000 8 C 4.596622 2.794915 0.000000 9 H 4.998846 4.576600 2.640752 0.000000 10 C 4.841137 2.418486 1.394878 4.025265 0.000000 11 C 4.058041 1.395379 2.422223 4.819078 1.399604 12 H 5.552493 3.883407 1.088510 2.407020 2.152868 13 H 5.909363 3.405112 2.156063 4.710948 1.089261 14 H 4.745764 2.157811 3.407797 5.886909 2.160680 15 H 1.803944 3.184607 4.271493 4.193348 4.854414 16 H 4.392984 4.255971 3.028920 1.761538 4.261575 17 S 3.561850 4.506087 4.044155 2.405993 5.170714 18 O 1.998021 3.555271 4.181883 3.581989 4.935808 19 O 4.156931 5.417361 5.033265 3.189461 6.193881 11 12 13 14 15 11 C 0.000000 12 H 3.406341 0.000000 13 H 2.159816 2.477675 0.000000 14 H 1.088371 4.303246 2.487243 0.000000 15 H 4.418183 5.067073 5.926416 5.283333 0.000000 16 H 4.758876 3.156469 5.092522 5.821143 3.066295 17 S 5.362024 4.370336 6.126644 6.410739 2.914272 18 O 4.687381 4.863207 5.987736 5.620358 2.086512 19 O 6.356513 5.298214 7.156441 7.403730 3.013034 16 17 18 19 16 H 0.000000 17 S 2.432598 0.000000 18 O 3.346410 1.677802 0.000000 19 O 2.560193 1.466062 2.568459 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439574 1.612273 -0.327150 2 6 0 -0.769693 0.728607 -0.201041 3 6 0 -0.606408 -0.667626 -0.126291 4 6 0 0.729690 -1.298678 -0.272685 5 1 0 -2.172854 2.372109 -0.169997 6 1 0 0.245342 2.663155 -0.031918 7 6 0 -2.050625 1.290723 -0.114593 8 6 0 -1.739714 -1.481921 0.050726 9 1 0 0.766192 -2.303620 0.187901 10 6 0 -3.011522 -0.914895 0.132396 11 6 0 -3.170021 0.472905 0.044183 12 1 0 -1.625814 -2.562441 0.116733 13 1 0 -3.884062 -1.553641 0.263417 14 1 0 -4.163695 0.912750 0.105006 15 1 0 0.869944 1.597489 -1.346620 16 1 0 0.944531 -1.467893 -1.352479 17 16 0 2.116106 -0.329313 0.449902 18 8 0 1.425884 1.190137 0.622777 19 8 0 3.103494 -0.294791 -0.633246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4217179 0.6882752 0.5674009 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1602029008 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000474 0.000026 -0.000262 Ang= 0.06 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) = -0.788855636890E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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 0.000491729 0.000630444 0.000409183 2 6 -0.000530789 -0.000250604 0.000007767 3 6 0.000134951 0.000293133 0.000212190 4 6 0.000236782 -0.000371453 -0.000483936 5 1 0.000049232 0.000069131 0.000006663 6 1 -0.000079746 -0.000052670 0.000019763 7 6 0.000042652 -0.000278967 -0.000024111 8 6 -0.000177350 -0.000004621 0.000068751 9 1 -0.000052961 0.000240507 -0.000131709 10 6 0.000059323 0.000111867 -0.000009642 11 6 0.000091462 0.000014981 0.000022642 12 1 0.000037959 0.000005524 -0.000001928 13 1 -0.000055710 0.000016802 0.000029811 14 1 0.000011099 -0.000063708 -0.000037433 15 1 -0.000193761 -0.000139931 -0.000227349 16 1 -0.000037677 -0.000022613 0.000159221 17 16 -0.000135715 -0.000130042 0.000254613 18 8 0.000038014 -0.000171253 -0.000461515 19 8 0.000070507 0.000103473 0.000187016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630444 RMS 0.000209725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419350 RMS 0.000097034 Search for a local minimum. Step number 33 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 29 30 31 32 33 DE= -2.49D-05 DEPred=-2.03D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 3.2656D+00 7.5861D-02 Trust test= 1.23D+00 RLast= 2.53D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 1 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00516 0.01701 0.01898 0.01943 0.02017 Eigenvalues --- 0.02045 0.02122 0.02152 0.02204 0.02292 Eigenvalues --- 0.02837 0.04170 0.05358 0.06755 0.07026 Eigenvalues --- 0.07560 0.09829 0.11125 0.11623 0.12308 Eigenvalues --- 0.12920 0.13811 0.15935 0.15996 0.16021 Eigenvalues --- 0.16233 0.17923 0.20682 0.21997 0.22618 Eigenvalues --- 0.23239 0.24635 0.27295 0.33627 0.33654 Eigenvalues --- 0.33683 0.33854 0.34499 0.36422 0.37240 Eigenvalues --- 0.37489 0.38424 0.40038 0.40608 0.42738 Eigenvalues --- 0.45629 0.48014 0.48475 0.50828 0.53748 Eigenvalues --- 0.64278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 RFO step: Lambda=-2.47887834D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61298 -0.83066 0.21768 Iteration 1 RMS(Cart)= 0.00228530 RMS(Int)= 0.00000409 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84031 -0.00042 -0.00063 -0.00064 -0.00127 2.83904 R2 2.09516 0.00000 -0.00004 -0.00007 -0.00011 2.09505 R3 2.09134 0.00031 0.00097 0.00036 0.00134 2.09267 R4 2.70790 -0.00024 0.00007 -0.00012 -0.00005 2.70784 R5 2.66023 -0.00001 0.00001 -0.00009 -0.00008 2.66015 R6 2.64847 0.00011 0.00023 -0.00002 0.00021 2.64869 R7 2.80598 -0.00002 -0.00006 -0.00002 -0.00008 2.80590 R8 2.65827 -0.00004 0.00004 -0.00022 -0.00018 2.65809 R9 2.09016 0.00017 0.00034 0.00034 0.00068 2.09084 R10 2.10494 -0.00014 -0.00031 -0.00033 -0.00064 2.10431 R11 3.47625 0.00021 0.00009 0.00052 0.00062 3.47686 R12 2.05920 -0.00004 -0.00007 -0.00008 -0.00015 2.05905 R13 2.63688 0.00010 0.00027 0.00012 0.00039 2.63727 R14 2.63594 0.00008 0.00017 0.00012 0.00029 2.63623 R15 2.05699 -0.00001 0.00007 -0.00006 0.00000 2.05699 R16 2.64487 0.00017 0.00038 0.00000 0.00038 2.64525 R17 2.05840 -0.00001 0.00000 -0.00002 -0.00002 2.05839 R18 2.05672 0.00001 0.00002 0.00002 0.00005 2.05677 R19 3.17059 -0.00003 -0.00136 0.00023 -0.00113 3.16945 R20 2.77046 -0.00021 -0.00009 -0.00023 -0.00032 2.77014 A1 1.97574 0.00008 0.00012 0.00078 0.00090 1.97664 A2 1.96309 0.00008 0.00030 0.00064 0.00094 1.96404 A3 1.90177 0.00005 0.00127 -0.00100 0.00028 1.90204 A4 1.90296 -0.00005 0.00007 -0.00031 -0.00024 1.90272 A5 1.79598 -0.00010 -0.00073 -0.00020 -0.00093 1.79505 A6 1.91672 -0.00008 -0.00118 -0.00001 -0.00118 1.91554 A7 2.08777 0.00012 0.00052 -0.00053 0.00000 2.08777 A8 2.09984 -0.00012 -0.00054 0.00046 -0.00008 2.09976 A9 2.09502 0.00001 0.00005 0.00006 0.00011 2.09513 A10 2.11841 -0.00016 -0.00018 -0.00092 -0.00110 2.11731 A11 2.07988 0.00008 0.00016 0.00019 0.00035 2.08022 A12 2.08441 0.00007 0.00004 0.00074 0.00078 2.08519 A13 1.95495 -0.00013 -0.00148 -0.00028 -0.00175 1.95320 A14 1.91101 0.00014 0.00254 0.00089 0.00343 1.91444 A15 1.99927 0.00002 0.00011 -0.00056 -0.00045 1.99882 A16 1.83307 -0.00008 -0.00117 -0.00053 -0.00170 1.83138 A17 1.86537 0.00007 0.00085 0.00025 0.00110 1.86648 A18 1.89175 -0.00003 -0.00102 0.00021 -0.00081 1.89094 A19 2.09140 0.00011 0.00058 0.00027 0.00085 2.09225 A20 2.10035 -0.00006 -0.00018 -0.00019 -0.00037 2.09998 A21 2.09143 -0.00005 -0.00040 -0.00008 -0.00048 2.09095 A22 2.10206 -0.00003 -0.00006 -0.00018 -0.00024 2.10182 A23 2.09203 0.00005 0.00018 0.00020 0.00038 2.09241 A24 2.08907 -0.00002 -0.00012 -0.00003 -0.00014 2.08892 A25 2.09745 -0.00001 -0.00007 0.00005 -0.00002 2.09742 A26 2.09327 -0.00005 -0.00048 -0.00012 -0.00060 2.09267 A27 2.09246 0.00006 0.00055 0.00008 0.00063 2.09309 A28 2.09148 0.00000 0.00009 0.00006 0.00015 2.09163 A29 2.09661 -0.00007 -0.00065 -0.00015 -0.00080 2.09582 A30 2.09508 0.00007 0.00056 0.00009 0.00065 2.09573 A31 1.77997 -0.00015 0.00025 -0.00068 -0.00044 1.77952 A32 1.80266 -0.00003 -0.00190 0.00024 -0.00166 1.80100 A33 1.90908 0.00000 0.00128 -0.00035 0.00093 1.91001 A34 2.07332 0.00012 0.00201 -0.00091 0.00110 2.07442 D1 -2.79522 0.00000 0.00199 -0.00260 -0.00061 -2.79583 D2 0.31047 0.00004 0.00306 -0.00264 0.00042 0.31089 D3 1.32122 -0.00006 0.00156 -0.00331 -0.00175 1.31947 D4 -1.85627 -0.00003 0.00262 -0.00335 -0.00073 -1.85700 D5 -0.80837 -0.00005 0.00196 -0.00302 -0.00107 -0.80944 D6 2.29732 -0.00001 0.00302 -0.00306 -0.00005 2.29728 D7 1.13572 -0.00003 -0.00470 0.00295 -0.00175 1.13397 D8 -3.04604 0.00004 -0.00435 0.00328 -0.00108 -3.04711 D9 -1.02169 -0.00010 -0.00515 0.00282 -0.00234 -1.02403 D10 -0.08214 0.00001 0.00035 -0.00037 -0.00003 -0.08217 D11 3.09317 0.00002 -0.00049 -0.00044 -0.00093 3.09224 D12 3.09525 -0.00002 -0.00070 -0.00034 -0.00104 3.09421 D13 -0.01262 -0.00001 -0.00154 -0.00040 -0.00194 -0.01456 D14 0.03301 -0.00002 -0.00007 0.00018 0.00011 0.03312 D15 -3.10680 -0.00002 -0.00005 0.00016 0.00012 -3.10669 D16 3.13855 0.00002 0.00100 0.00013 0.00113 3.13968 D17 -0.00126 0.00001 0.00103 0.00011 0.00114 -0.00012 D18 2.75112 0.00012 0.00037 0.00319 0.00357 2.75469 D19 -1.50594 0.00004 -0.00035 0.00293 0.00258 -1.50336 D20 0.62299 0.00011 0.00032 0.00350 0.00382 0.62680 D21 -0.42428 0.00011 0.00122 0.00325 0.00447 -0.41982 D22 1.60185 0.00002 0.00050 0.00298 0.00348 1.60532 D23 -2.55242 0.00010 0.00116 0.00355 0.00471 -2.54770 D24 0.01559 0.00000 0.00097 0.00026 0.00123 0.01682 D25 -3.13444 0.00000 0.00078 0.00018 0.00096 -3.13348 D26 -3.09295 0.00001 0.00015 0.00023 0.00038 -3.09257 D27 0.04021 0.00002 -0.00003 0.00015 0.00012 0.04032 D28 -0.29445 -0.00022 -0.00271 -0.00303 -0.00573 -0.30018 D29 -2.27535 -0.00015 -0.00354 -0.00249 -0.00603 -2.28138 D30 -2.47072 -0.00012 -0.00152 -0.00248 -0.00400 -2.47473 D31 1.83156 -0.00005 -0.00235 -0.00194 -0.00430 1.82726 D32 1.84494 -0.00005 -0.00011 -0.00209 -0.00220 1.84273 D33 -0.13597 0.00001 -0.00094 -0.00156 -0.00250 -0.13847 D34 0.01235 0.00000 0.00007 0.00033 0.00039 0.01274 D35 -3.13526 0.00001 0.00050 0.00025 0.00075 -3.13451 D36 -3.12746 -0.00001 0.00009 0.00031 0.00040 -3.12706 D37 0.00811 0.00001 0.00053 0.00023 0.00076 0.00887 D38 -0.00464 0.00001 0.00012 0.00018 0.00029 -0.00435 D39 3.13508 0.00001 0.00027 0.00024 0.00051 3.13559 D40 -3.13781 0.00001 0.00030 0.00026 0.00056 -3.13725 D41 0.00191 0.00001 0.00045 0.00032 0.00078 0.00268 D42 -0.00941 -0.00001 -0.00064 -0.00047 -0.00111 -0.01053 D43 3.13820 -0.00002 -0.00107 -0.00039 -0.00147 3.13673 D44 3.13406 -0.00001 -0.00079 -0.00054 -0.00133 3.13272 D45 -0.00152 -0.00002 -0.00122 -0.00046 -0.00168 -0.00321 D46 -0.56525 0.00018 0.00481 0.00015 0.00495 -0.56029 D47 1.33519 0.00008 0.00324 -0.00001 0.00322 1.33841 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.010789 0.001800 NO RMS Displacement 0.002286 0.001200 NO Predicted change in Energy=-4.241527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.574243 -1.115868 -0.105230 2 6 0 -2.817059 0.180713 -0.054070 3 6 0 -3.523336 1.397241 -0.000865 4 6 0 -5.004500 1.434523 -0.098083 5 1 0 -0.871999 -0.762721 -0.056532 6 1 0 -2.965882 -1.990407 0.201674 7 6 0 -1.415925 0.180579 -0.016987 8 6 0 -2.806332 2.602539 0.107274 9 1 0 -5.423836 2.359985 0.339923 10 6 0 -1.411731 2.594355 0.140997 11 6 0 -0.713396 1.383117 0.072538 12 1 0 -3.341231 3.549255 0.156938 13 1 0 -0.864949 3.533169 0.219254 14 1 0 0.374772 1.378888 0.094411 15 1 0 -4.011447 -1.312844 -1.103417 16 1 0 -5.309695 1.459941 -1.168693 17 16 0 -5.858946 0.021976 0.714188 18 8 0 -4.612940 -1.088197 0.881497 19 8 0 -6.791182 -0.442855 -0.317177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502355 0.000000 3 C 2.515790 1.407692 0.000000 4 C 2.924069 2.521681 1.484820 0.000000 5 H 2.725657 2.161789 3.420251 4.680510 0.000000 6 H 1.108653 2.191190 3.439176 3.996994 2.440948 7 C 2.519306 1.401625 2.433456 3.802213 1.089602 8 C 3.802814 2.427218 1.406603 2.497674 3.885028 9 H 3.962412 3.420489 2.157525 1.106423 5.534229 10 C 4.301493 2.799761 2.431477 3.782904 3.405919 11 C 3.802760 2.426356 2.810934 4.294803 2.155559 12 H 4.678290 3.415604 2.165463 2.702516 4.973511 13 H 5.390650 3.889010 3.417259 4.651979 4.304738 14 H 4.675296 3.412544 3.899315 5.383003 2.482683 15 H 1.107394 2.181377 2.966215 3.089478 3.354808 16 H 3.282916 3.015302 2.135143 1.113552 5.086282 17 S 2.680672 3.141416 2.803164 1.839877 5.106799 18 O 1.432930 2.389688 2.853630 2.734413 3.870461 19 O 3.293412 4.031343 3.763619 2.600920 5.933547 6 7 8 9 10 6 H 0.000000 7 C 2.676445 0.000000 8 C 4.596685 2.795454 0.000000 9 H 4.998655 4.576085 2.638994 0.000000 10 C 4.841395 2.418944 1.395032 4.023865 0.000000 11 C 4.058452 1.395586 2.422515 4.818093 1.399805 12 H 5.552543 3.883945 1.088511 2.405222 2.152919 13 H 5.909663 3.405766 2.155825 4.708968 1.089251 14 H 4.745906 2.157533 3.408359 5.886144 2.161278 15 H 1.804316 3.185495 4.271802 4.191389 4.855233 16 H 4.390474 4.257304 3.033224 1.760406 4.265713 17 S 3.561203 4.505575 4.043031 2.407422 5.169468 18 O 1.997233 3.554993 4.181481 3.583408 4.935308 19 O 4.158971 5.419611 5.033251 3.187056 6.194600 11 12 13 14 15 11 C 0.000000 12 H 3.406581 0.000000 13 H 2.160374 2.477119 0.000000 14 H 1.088396 4.303845 2.488658 0.000000 15 H 4.419074 5.067316 5.927373 5.283856 0.000000 16 H 4.761567 3.161863 5.097101 5.823673 3.062360 17 S 5.361073 4.369337 6.124822 6.409725 2.915250 18 O 4.687031 4.862941 5.986905 5.619901 2.086179 19 O 6.358109 5.297536 7.156589 7.405340 3.016949 16 17 18 19 16 H 0.000000 17 S 2.432008 0.000000 18 O 3.343914 1.677203 0.000000 19 O 2.557444 1.465894 2.568663 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438383 1.612221 -0.328405 2 6 0 -0.770033 0.728643 -0.201560 3 6 0 -0.606403 -0.667567 -0.127925 4 6 0 0.730276 -1.296780 -0.276489 5 1 0 -2.174520 2.371735 -0.170032 6 1 0 0.245093 2.663182 -0.033058 7 6 0 -2.051133 1.290566 -0.114510 8 6 0 -1.738870 -1.482460 0.050957 9 1 0 0.765733 -2.303687 0.180734 10 6 0 -3.010935 -0.915846 0.134115 11 6 0 -3.170133 0.472029 0.045163 12 1 0 -1.624627 -2.562941 0.117034 13 1 0 -3.882596 -1.555376 0.267066 14 1 0 -4.163763 0.912076 0.105695 15 1 0 0.869662 1.597482 -1.348260 16 1 0 0.948451 -1.463855 -1.355601 17 16 0 2.115268 -0.328507 0.451105 18 8 0 1.425521 1.190838 0.620954 19 8 0 3.105150 -0.296755 -0.629621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4220441 0.6882940 0.5674142 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1631342798 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 0.000045 -0.000105 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) = -0.788929563859E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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 0.000088920 0.000194298 0.000106908 2 6 -0.000120858 -0.000114814 -0.000132156 3 6 -0.000024179 0.000199081 0.000111829 4 6 0.000150470 0.000014774 -0.000071045 5 1 -0.000006301 0.000025287 0.000007668 6 1 0.000020924 -0.000061761 -0.000019909 7 6 0.000025899 0.000026939 0.000020633 8 6 -0.000013644 -0.000025466 0.000041731 9 1 -0.000132057 0.000070936 -0.000129021 10 6 0.000030301 -0.000081197 -0.000005666 11 6 -0.000073494 0.000041145 0.000008263 12 1 0.000026244 -0.000016341 -0.000005259 13 1 0.000002355 -0.000030160 0.000001868 14 1 -0.000016888 0.000018362 -0.000003589 15 1 0.000008873 -0.000036405 0.000005150 16 1 0.000168082 -0.000072487 0.000018282 17 16 -0.000077932 0.000148264 0.000179771 18 8 0.000035250 -0.000260591 -0.000267467 19 8 -0.000091967 -0.000039864 0.000132010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267467 RMS 0.000094861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186675 RMS 0.000058699 Search for a local minimum. Step number 34 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 29 30 31 32 33 34 DE= -7.39D-06 DEPred=-4.24D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 3.2656D+00 5.3264D-02 Trust test= 1.74D+00 RLast= 1.78D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00530 0.01012 0.01872 0.01936 0.01979 Eigenvalues --- 0.02019 0.02123 0.02129 0.02164 0.02224 Eigenvalues --- 0.02303 0.03997 0.05333 0.06764 0.07188 Eigenvalues --- 0.07355 0.09878 0.10951 0.11893 0.12541 Eigenvalues --- 0.13521 0.15014 0.15981 0.16001 0.16222 Eigenvalues --- 0.17435 0.17908 0.20949 0.21709 0.22055 Eigenvalues --- 0.23055 0.24658 0.25966 0.33629 0.33658 Eigenvalues --- 0.33668 0.33794 0.34310 0.36875 0.37297 Eigenvalues --- 0.37888 0.38937 0.40451 0.40650 0.42880 Eigenvalues --- 0.46099 0.47924 0.48480 0.50983 0.54993 Eigenvalues --- 0.67864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 RFO step: Lambda=-1.25650562D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52401 -0.33226 -0.27374 0.08200 Iteration 1 RMS(Cart)= 0.00302156 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83904 -0.00008 -0.00091 0.00009 -0.00082 2.83821 R2 2.09505 0.00005 -0.00003 0.00003 0.00000 2.09505 R3 2.09267 0.00000 0.00102 0.00003 0.00104 2.09372 R4 2.70784 -0.00005 -0.00007 0.00023 0.00017 2.70801 R5 2.66015 0.00005 -0.00008 0.00031 0.00023 2.66038 R6 2.64869 -0.00001 0.00022 -0.00015 0.00007 2.64876 R7 2.80590 -0.00007 -0.00006 -0.00015 -0.00021 2.80569 R8 2.65809 -0.00005 -0.00007 -0.00018 -0.00024 2.65785 R9 2.09084 0.00006 0.00047 0.00023 0.00071 2.09155 R10 2.10431 -0.00007 -0.00044 -0.00017 -0.00061 2.10370 R11 3.47686 0.00018 0.00039 -0.00003 0.00036 3.47722 R12 2.05905 -0.00003 -0.00011 -0.00002 -0.00013 2.05892 R13 2.63727 -0.00005 0.00026 0.00007 0.00034 2.63761 R14 2.63623 -0.00003 0.00019 0.00008 0.00027 2.63650 R15 2.05699 -0.00003 0.00001 -0.00002 -0.00001 2.05697 R16 2.64525 -0.00013 0.00032 -0.00022 0.00010 2.64535 R17 2.05839 -0.00002 -0.00002 0.00000 -0.00002 2.05837 R18 2.05677 -0.00002 0.00003 0.00001 0.00004 2.05681 R19 3.16945 0.00016 -0.00092 0.00017 -0.00074 3.16871 R20 2.77014 -0.00002 -0.00023 0.00006 -0.00018 2.76996 A1 1.97664 0.00003 0.00052 0.00010 0.00062 1.97726 A2 1.96404 0.00002 0.00061 -0.00003 0.00058 1.96462 A3 1.90204 -0.00004 0.00061 0.00000 0.00061 1.90265 A4 1.90272 -0.00004 -0.00017 -0.00024 -0.00041 1.90231 A5 1.79505 0.00000 -0.00075 0.00019 -0.00057 1.79448 A6 1.91554 0.00002 -0.00098 0.00000 -0.00099 1.91455 A7 2.08777 0.00008 0.00025 -0.00023 0.00002 2.08779 A8 2.09976 -0.00004 -0.00028 0.00028 0.00000 2.09976 A9 2.09513 -0.00005 0.00005 -0.00007 -0.00002 2.09511 A10 2.11731 -0.00006 -0.00065 -0.00048 -0.00113 2.11619 A11 2.08022 0.00000 0.00025 0.00004 0.00029 2.08051 A12 2.08519 0.00005 0.00041 0.00044 0.00086 2.08605 A13 1.95320 0.00004 -0.00141 0.00039 -0.00101 1.95219 A14 1.91444 -0.00008 0.00248 0.00042 0.00291 1.91735 A15 1.99882 0.00002 -0.00015 -0.00055 -0.00071 1.99812 A16 1.83138 -0.00001 -0.00119 -0.00072 -0.00190 1.82947 A17 1.86648 -0.00003 0.00081 0.00008 0.00089 1.86737 A18 1.89094 0.00007 -0.00068 0.00034 -0.00033 1.89060 A19 2.09225 0.00000 0.00063 -0.00002 0.00062 2.09287 A20 2.09998 0.00001 -0.00024 0.00000 -0.00025 2.09973 A21 2.09095 -0.00001 -0.00039 0.00002 -0.00037 2.09058 A22 2.10182 -0.00001 -0.00016 -0.00005 -0.00021 2.10161 A23 2.09241 0.00002 0.00027 0.00008 0.00034 2.09276 A24 2.08892 -0.00001 -0.00011 -0.00003 -0.00014 2.08878 A25 2.09742 0.00002 -0.00003 0.00004 0.00001 2.09743 A26 2.09267 0.00001 -0.00044 -0.00002 -0.00047 2.09220 A27 2.09309 -0.00003 0.00048 -0.00002 0.00046 2.09355 A28 2.09163 0.00002 0.00011 0.00005 0.00016 2.09178 A29 2.09582 0.00001 -0.00060 -0.00002 -0.00062 2.09520 A30 2.09573 -0.00003 0.00049 -0.00003 0.00046 2.09619 A31 1.77952 -0.00009 -0.00018 0.00006 -0.00014 1.77938 A32 1.80100 0.00018 -0.00128 0.00012 -0.00116 1.79984 A33 1.91001 -0.00008 0.00078 -0.00012 0.00066 1.91067 A34 2.07442 0.00006 0.00128 0.00023 0.00149 2.07592 D1 -2.79583 -0.00002 0.00048 -0.00095 -0.00047 -2.79630 D2 0.31089 -0.00002 0.00135 -0.00175 -0.00040 0.31049 D3 1.31947 -0.00001 -0.00018 -0.00069 -0.00087 1.31860 D4 -1.85700 -0.00001 0.00069 -0.00149 -0.00080 -1.85780 D5 -0.80944 -0.00002 0.00023 -0.00067 -0.00044 -0.80987 D6 2.29728 -0.00002 0.00110 -0.00146 -0.00036 2.29691 D7 1.13397 -0.00003 -0.00258 -0.00100 -0.00359 1.13039 D8 -3.04711 0.00000 -0.00210 -0.00078 -0.00289 -3.05000 D9 -1.02403 -0.00004 -0.00310 -0.00096 -0.00407 -1.02810 D10 -0.08217 -0.00001 0.00005 -0.00068 -0.00064 -0.08281 D11 3.09224 0.00001 -0.00063 -0.00068 -0.00131 3.09093 D12 3.09421 -0.00001 -0.00082 0.00011 -0.00071 3.09350 D13 -0.01456 0.00001 -0.00149 0.00011 -0.00138 -0.01594 D14 0.03312 0.00000 0.00001 0.00054 0.00056 0.03368 D15 -3.10669 0.00000 0.00004 0.00070 0.00074 -3.10595 D16 3.13968 -0.00001 0.00089 -0.00026 0.00063 3.14031 D17 -0.00012 0.00000 0.00092 -0.00010 0.00081 0.00069 D18 2.75469 0.00008 0.00188 0.00316 0.00504 2.75973 D19 -1.50336 0.00004 0.00113 0.00277 0.00390 -1.49945 D20 0.62680 0.00008 0.00203 0.00315 0.00518 0.63199 D21 -0.41982 0.00006 0.00255 0.00315 0.00571 -0.41411 D22 1.60532 0.00002 0.00180 0.00277 0.00457 1.60989 D23 -2.54770 0.00006 0.00270 0.00315 0.00585 -2.54186 D24 0.01682 -0.00001 0.00093 -0.00010 0.00084 0.01766 D25 -3.13348 -0.00001 0.00073 -0.00006 0.00067 -3.13281 D26 -3.09257 0.00001 0.00030 -0.00008 0.00022 -3.09235 D27 0.04032 0.00001 0.00009 -0.00005 0.00004 0.04037 D28 -0.30018 -0.00012 -0.00381 -0.00391 -0.00772 -0.30790 D29 -2.28138 -0.00006 -0.00416 -0.00384 -0.00800 -2.28938 D30 -2.47473 -0.00015 -0.00250 -0.00410 -0.00660 -2.48133 D31 1.82726 -0.00009 -0.00285 -0.00404 -0.00689 1.82037 D32 1.84273 -0.00016 -0.00120 -0.00348 -0.00468 1.83805 D33 -0.13847 -0.00010 -0.00155 -0.00341 -0.00497 -0.14344 D34 0.01274 0.00000 0.00023 0.00008 0.00031 0.01305 D35 -3.13451 0.00000 0.00055 0.00011 0.00066 -3.13385 D36 -3.12706 0.00000 0.00025 0.00024 0.00049 -3.12657 D37 0.00887 0.00000 0.00057 0.00027 0.00084 0.00971 D38 -0.00435 0.00001 0.00020 0.00008 0.00028 -0.00407 D39 3.13559 0.00000 0.00036 0.00019 0.00055 3.13614 D40 -3.13725 0.00000 0.00040 0.00004 0.00045 -3.13681 D41 0.00268 0.00000 0.00056 0.00016 0.00072 0.00340 D42 -0.01053 0.00000 -0.00079 -0.00007 -0.00085 -0.01138 D43 3.13673 0.00000 -0.00111 -0.00010 -0.00121 3.13552 D44 3.13272 0.00000 -0.00094 -0.00019 -0.00113 3.13159 D45 -0.00321 0.00000 -0.00126 -0.00022 -0.00148 -0.00469 D46 -0.56029 0.00006 0.00417 0.00301 0.00719 -0.55311 D47 1.33841 0.00019 0.00293 0.00313 0.00606 1.34448 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.015922 0.001800 NO RMS Displacement 0.003022 0.001200 NO Predicted change in Energy=-4.056698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.573598 -1.115470 -0.106525 2 6 0 -2.816631 0.180719 -0.055005 3 6 0 -3.522947 1.397377 -0.002099 4 6 0 -5.003931 1.433111 -0.100940 5 1 0 -0.870986 -0.762318 -0.057222 6 1 0 -2.965796 -1.990502 0.200082 7 6 0 -1.415474 0.180562 -0.017356 8 6 0 -2.806427 2.602636 0.107987 9 1 0 -5.423477 2.361008 0.332639 10 6 0 -1.411713 2.594497 0.142932 11 6 0 -0.713199 1.383361 0.073423 12 1 0 -3.341290 3.549343 0.158067 13 1 0 -0.865514 3.533468 0.223224 14 1 0 0.374991 1.378758 0.095083 15 1 0 -4.011552 -1.312641 -1.104958 16 1 0 -5.311084 1.454450 -1.170743 17 16 0 -5.857097 0.023318 0.717863 18 8 0 -4.612695 -1.088834 0.879939 19 8 0 -6.795434 -0.439457 -0.308752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501918 0.000000 3 C 2.515526 1.407813 0.000000 4 C 2.922524 2.520888 1.484709 0.000000 5 H 2.726033 2.162142 3.420558 4.680070 0.000000 6 H 1.108653 2.191237 3.439334 3.995714 2.441898 7 C 2.518958 1.401663 2.433580 3.801696 1.089532 8 C 3.802483 2.427417 1.406474 2.498092 3.885376 9 H 3.962426 3.420464 2.157000 1.106798 5.534648 10 C 4.301143 2.799875 2.431345 3.783163 3.405973 11 C 3.802423 2.426369 2.810797 4.294561 2.155436 12 H 4.678083 3.415889 2.165551 2.703683 4.973849 13 H 5.390277 3.889113 3.416959 4.652212 4.304935 14 H 4.674738 3.412371 3.899193 5.382767 2.481908 15 H 1.107947 2.181825 2.966350 3.087397 3.356152 16 H 3.279620 3.014889 2.136918 1.113228 5.086105 17 S 2.681571 3.141104 2.802614 1.840067 5.106788 18 O 1.433019 2.389922 2.854258 2.734117 3.871081 19 O 3.298199 4.034833 3.765258 2.599842 5.938568 6 7 8 9 10 6 H 0.000000 7 C 2.676620 0.000000 8 C 4.596824 2.795873 0.000000 9 H 4.999341 4.576126 2.637764 0.000000 10 C 4.841555 2.419253 1.395176 4.023028 0.000000 11 C 4.058717 1.395763 2.422691 4.817645 1.399858 12 H 5.552715 3.884357 1.088504 2.403772 2.152958 13 H 5.909819 3.406217 2.155661 4.707617 1.089242 14 H 4.745924 2.157332 3.408734 5.885871 2.161625 15 H 1.804502 3.186245 4.272347 4.189978 4.856142 16 H 4.387166 4.257801 3.037563 1.759158 4.269724 17 S 3.561347 4.504808 4.041215 2.408572 5.167489 18 O 1.996869 3.555099 4.181562 3.585850 4.935219 19 O 4.163025 5.423404 5.033903 3.183748 6.196236 11 12 13 14 15 11 C 0.000000 12 H 3.406685 0.000000 13 H 2.160695 2.476684 0.000000 14 H 1.088416 4.304201 2.489588 0.000000 15 H 4.419970 5.067877 5.928440 5.284457 0.000000 16 H 4.763774 3.167713 5.101819 5.825761 3.057761 17 S 5.359544 4.367553 6.122232 6.408120 2.917790 18 O 4.687033 4.863154 5.986511 5.619788 2.085972 19 O 6.360998 5.297128 7.157589 7.408373 3.024301 16 17 18 19 16 H 0.000000 17 S 2.431687 0.000000 18 O 3.340859 1.676809 0.000000 19 O 2.556014 1.465801 2.568857 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436892 1.612757 -0.330169 2 6 0 -0.770668 0.728835 -0.202734 3 6 0 -0.606377 -0.667472 -0.130128 4 6 0 0.730887 -1.294533 -0.281384 5 1 0 -2.176589 2.371131 -0.169400 6 1 0 0.243966 2.663714 -0.034568 7 6 0 -2.051968 1.290160 -0.114160 8 6 0 -1.737812 -1.483097 0.050923 9 1 0 0.766072 -2.304037 0.171018 10 6 0 -3.010158 -0.917088 0.136263 11 6 0 -3.170309 0.470711 0.046999 12 1 0 -1.623039 -2.563523 0.116856 13 1 0 -3.880878 -1.557424 0.271413 14 1 0 -4.163992 0.910613 0.108053 15 1 0 0.868373 1.598564 -1.350547 16 1 0 0.952011 -1.458038 -1.360109 17 16 0 2.113870 -0.327831 0.452572 18 8 0 1.425511 1.192181 0.618140 19 8 0 3.108143 -0.299349 -0.624082 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4221417 0.6882693 0.5673519 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1535743976 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 0.000059 -0.000136 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) = -0.788986272246E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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 -0.000272500 -0.000092527 -0.000144221 2 6 0.000101413 0.000029065 -0.000147845 3 6 -0.000091079 0.000027544 0.000011158 4 6 0.000042565 0.000365596 0.000267593 5 1 -0.000039557 -0.000012579 0.000001998 6 1 0.000066315 -0.000042451 -0.000028841 7 6 -0.000002133 0.000232952 0.000056705 8 6 0.000097555 -0.000041507 0.000018159 9 1 -0.000157580 -0.000095948 -0.000120864 10 6 -0.000007925 -0.000175513 0.000006075 11 6 -0.000157655 0.000024185 -0.000020732 12 1 0.000012803 -0.000030654 -0.000006447 13 1 0.000044404 -0.000057567 -0.000023022 14 1 -0.000032504 0.000074040 0.000026688 15 1 0.000148754 0.000053871 0.000199514 16 1 0.000328850 -0.000134530 -0.000122402 17 16 -0.000056743 0.000285655 0.000070766 18 8 0.000151699 -0.000291867 -0.000168741 19 8 -0.000176680 -0.000117765 0.000124456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365596 RMS 0.000135300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318707 RMS 0.000091538 Search for a local minimum. Step number 35 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 29 30 31 32 33 34 35 DE= -5.67D-06 DEPred=-4.06D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 3.2656D+00 7.2825D-02 Trust test= 1.40D+00 RLast= 2.43D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00468 0.00559 0.01850 0.01929 0.01966 Eigenvalues --- 0.02021 0.02106 0.02123 0.02158 0.02217 Eigenvalues --- 0.02299 0.03956 0.05332 0.06794 0.07179 Eigenvalues --- 0.07344 0.09773 0.11007 0.11933 0.12606 Eigenvalues --- 0.13595 0.15339 0.15962 0.16000 0.16211 Eigenvalues --- 0.17840 0.18393 0.21055 0.22016 0.22437 Eigenvalues --- 0.23024 0.24561 0.25112 0.33628 0.33664 Eigenvalues --- 0.33685 0.33848 0.34687 0.37118 0.37437 Eigenvalues --- 0.38503 0.39680 0.40442 0.42036 0.43745 Eigenvalues --- 0.46205 0.47960 0.48484 0.50985 0.56356 Eigenvalues --- 0.71238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.88459410D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.56076 -2.92192 -0.34306 0.93390 -0.22968 Iteration 1 RMS(Cart)= 0.00851070 RMS(Int)= 0.00004797 Iteration 2 RMS(Cart)= 0.00005906 RMS(Int)= 0.00001223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83821 0.00010 -0.00099 -0.00002 -0.00101 2.83721 R2 2.09505 0.00006 0.00015 -0.00004 0.00011 2.09517 R3 2.09372 -0.00025 0.00109 -0.00022 0.00087 2.09459 R4 2.70801 -0.00003 0.00029 -0.00019 0.00011 2.70813 R5 2.66038 -0.00001 0.00055 -0.00009 0.00046 2.66084 R6 2.64876 -0.00009 -0.00011 -0.00010 -0.00021 2.64855 R7 2.80569 -0.00011 -0.00045 -0.00013 -0.00059 2.80510 R8 2.65785 -0.00005 -0.00060 -0.00004 -0.00063 2.65722 R9 2.09155 -0.00007 0.00121 -0.00023 0.00098 2.09252 R10 2.10370 0.00002 -0.00100 0.00008 -0.00092 2.10278 R11 3.47722 0.00015 0.00065 0.00020 0.00084 3.47806 R12 2.05892 -0.00001 -0.00022 0.00004 -0.00018 2.05873 R13 2.63761 -0.00015 0.00036 0.00008 0.00044 2.63805 R14 2.63650 -0.00011 0.00036 0.00010 0.00047 2.63697 R15 2.05697 -0.00003 -0.00013 0.00002 -0.00011 2.05687 R16 2.64535 -0.00029 -0.00031 0.00010 -0.00021 2.64514 R17 2.05837 -0.00003 -0.00005 0.00002 -0.00002 2.05834 R18 2.05681 -0.00003 0.00004 0.00001 0.00005 2.05686 R19 3.16871 0.00026 0.00021 0.00012 0.00034 3.16905 R20 2.76996 0.00006 -0.00029 -0.00014 -0.00043 2.76953 A1 1.97726 -0.00001 0.00113 -0.00013 0.00101 1.97827 A2 1.96462 -0.00002 0.00081 0.00017 0.00098 1.96560 A3 1.90265 -0.00008 0.00011 -0.00012 -0.00002 1.90263 A4 1.90231 -0.00001 -0.00114 0.00009 -0.00105 1.90126 A5 1.79448 0.00004 -0.00033 -0.00012 -0.00044 1.79404 A6 1.91455 0.00009 -0.00074 0.00008 -0.00066 1.91389 A7 2.08779 0.00006 -0.00042 -0.00037 -0.00081 2.08698 A8 2.09976 0.00000 0.00055 0.00033 0.00090 2.10066 A9 2.09511 -0.00006 -0.00017 0.00005 -0.00012 2.09499 A10 2.11619 0.00001 -0.00232 -0.00046 -0.00282 2.11336 A11 2.08051 -0.00004 0.00046 0.00006 0.00054 2.08105 A12 2.08605 0.00003 0.00186 0.00040 0.00230 2.08834 A13 1.95219 0.00015 -0.00031 0.00049 0.00019 1.95238 A14 1.91735 -0.00025 0.00313 -0.00021 0.00293 1.92028 A15 1.99812 0.00001 -0.00171 -0.00060 -0.00236 1.99576 A16 1.82947 0.00005 -0.00282 0.00018 -0.00265 1.82682 A17 1.86737 -0.00010 0.00086 0.00009 0.00097 1.86835 A18 1.89060 0.00015 0.00071 0.00011 0.00085 1.89145 A19 2.09287 -0.00007 0.00061 0.00000 0.00061 2.09348 A20 2.09973 0.00005 -0.00030 -0.00002 -0.00032 2.09941 A21 2.09058 0.00001 -0.00031 0.00002 -0.00029 2.09029 A22 2.10161 0.00001 -0.00039 -0.00005 -0.00045 2.10117 A23 2.09276 -0.00001 0.00055 0.00002 0.00057 2.09333 A24 2.08878 0.00000 -0.00017 0.00003 -0.00013 2.08865 A25 2.09743 0.00003 0.00011 -0.00002 0.00009 2.09752 A26 2.09220 0.00006 -0.00039 0.00001 -0.00039 2.09182 A27 2.09355 -0.00008 0.00028 0.00001 0.00030 2.09385 A28 2.09178 0.00002 0.00026 -0.00002 0.00024 2.09203 A29 2.09520 0.00007 -0.00052 0.00002 -0.00051 2.09469 A30 2.09619 -0.00009 0.00027 0.00000 0.00027 2.09646 A31 1.77938 -0.00007 -0.00051 -0.00023 -0.00080 1.77858 A32 1.79984 0.00032 0.00010 -0.00021 -0.00010 1.79974 A33 1.91067 -0.00013 -0.00026 0.00076 0.00051 1.91118 A34 2.07592 0.00001 0.00122 0.00059 0.00177 2.07769 D1 -2.79630 -0.00002 -0.00302 -0.00135 -0.00436 -2.80066 D2 0.31049 -0.00004 -0.00443 -0.00099 -0.00542 0.30507 D3 1.31860 0.00002 -0.00304 -0.00150 -0.00454 1.31406 D4 -1.85780 0.00000 -0.00445 -0.00115 -0.00560 -1.86340 D5 -0.80987 -0.00003 -0.00272 -0.00164 -0.00434 -0.81421 D6 2.29691 -0.00005 -0.00412 -0.00128 -0.00540 2.29151 D7 1.13039 0.00001 -0.00345 -0.00106 -0.00453 1.12586 D8 -3.05000 -0.00002 -0.00227 -0.00133 -0.00360 -3.05361 D9 -1.02810 0.00002 -0.00405 -0.00125 -0.00530 -1.03340 D10 -0.08281 -0.00002 -0.00209 0.00035 -0.00174 -0.08454 D11 3.09093 0.00000 -0.00243 0.00029 -0.00215 3.08879 D12 3.09350 0.00000 -0.00071 -0.00001 -0.00070 3.09280 D13 -0.01594 0.00002 -0.00105 -0.00007 -0.00112 -0.01706 D14 0.03368 0.00000 0.00144 0.00000 0.00145 0.03513 D15 -3.10595 0.00000 0.00190 -0.00039 0.00151 -3.10443 D16 3.14031 -0.00001 0.00003 0.00035 0.00037 3.14069 D17 0.00069 -0.00001 0.00048 -0.00004 0.00044 0.00113 D18 2.75973 0.00005 0.01104 0.00325 0.01428 2.77401 D19 -1.49945 0.00005 0.00930 0.00363 0.01295 -1.48651 D20 0.63199 0.00005 0.01143 0.00320 0.01461 0.64660 D21 -0.41411 0.00002 0.01136 0.00331 0.01466 -0.39945 D22 1.60989 0.00002 0.00961 0.00369 0.01332 1.62321 D23 -2.54186 0.00003 0.01174 0.00326 0.01499 -2.52687 D24 0.01766 -0.00002 0.00056 0.00014 0.00070 0.01836 D25 -3.13281 -0.00002 0.00043 -0.00006 0.00037 -3.13244 D26 -3.09235 0.00001 0.00031 0.00009 0.00039 -3.09196 D27 0.04037 0.00001 0.00017 -0.00011 0.00006 0.04043 D28 -0.30790 -0.00004 -0.01451 -0.00487 -0.01938 -0.32728 D29 -2.28938 0.00001 -0.01409 -0.00554 -0.01962 -2.30900 D30 -2.48133 -0.00017 -0.01359 -0.00517 -0.01876 -2.50009 D31 1.82037 -0.00011 -0.01317 -0.00583 -0.01899 1.80137 D32 1.83805 -0.00025 -0.01109 -0.00547 -0.01657 1.82148 D33 -0.14344 -0.00019 -0.01067 -0.00614 -0.01681 -0.16024 D34 0.01305 0.00000 0.00057 0.00009 0.00066 0.01371 D35 -3.13385 -0.00001 0.00084 0.00004 0.00088 -3.13297 D36 -3.12657 0.00000 0.00102 -0.00030 0.00072 -3.12586 D37 0.00971 0.00000 0.00130 -0.00036 0.00094 0.01065 D38 -0.00407 0.00000 0.00048 -0.00009 0.00039 -0.00368 D39 3.13614 0.00000 0.00092 -0.00036 0.00056 3.13670 D40 -3.13681 0.00000 0.00062 0.00010 0.00072 -3.13609 D41 0.00340 0.00000 0.00106 -0.00017 0.00089 0.00429 D42 -0.01138 0.00001 -0.00105 -0.00002 -0.00107 -0.01245 D43 3.13552 0.00001 -0.00133 0.00003 -0.00129 3.13423 D44 3.13159 0.00001 -0.00149 0.00025 -0.00124 3.13035 D45 -0.00469 0.00002 -0.00177 0.00030 -0.00147 -0.00616 D46 -0.55311 -0.00004 0.01119 0.00396 0.01516 -0.53795 D47 1.34448 0.00025 0.01098 0.00388 0.01486 1.35934 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.048077 0.001800 NO RMS Displacement 0.008520 0.001200 NO Predicted change in Energy=-5.786585D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.573384 -1.113960 -0.111471 2 6 0 -2.815581 0.181046 -0.058076 3 6 0 -3.521970 1.397933 -0.004996 4 6 0 -5.002440 1.429884 -0.108050 5 1 0 -0.869515 -0.761569 -0.057856 6 1 0 -2.966274 -1.991076 0.190741 7 6 0 -1.414615 0.180827 -0.017551 8 6 0 -2.806403 2.602956 0.109489 9 1 0 -5.425040 2.362891 0.312724 10 6 0 -1.411530 2.594701 0.147785 11 6 0 -0.712809 1.383895 0.076804 12 1 0 -3.341204 3.549604 0.160087 13 1 0 -0.865892 3.533638 0.232023 14 1 0 0.375378 1.379112 0.099850 15 1 0 -4.014868 -1.308732 -1.109332 16 1 0 -5.309838 1.438509 -1.177457 17 16 0 -5.851752 0.027560 0.728393 18 8 0 -4.609905 -1.089476 0.877843 19 8 0 -6.806214 -0.434356 -0.283310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501385 0.000000 3 C 2.514674 1.408054 0.000000 4 C 2.917765 2.518818 1.484396 0.000000 5 H 2.727262 2.162336 3.420784 4.678254 0.000000 6 H 1.108714 2.191514 3.439839 3.992269 2.443335 7 C 2.519043 1.401552 2.433609 3.800108 1.089435 8 C 3.801650 2.427717 1.406138 2.499200 3.885816 9 H 3.961952 3.421581 2.157259 1.107314 5.536460 10 C 4.300579 2.799904 2.430957 3.783766 3.405967 11 C 3.802317 2.426249 2.810386 4.293858 2.155390 12 H 4.677230 3.416293 2.165553 2.706440 4.974230 13 H 5.389681 3.889128 3.416455 4.653221 4.304979 14 H 4.674696 3.412114 3.898804 5.382075 2.481359 15 H 1.108410 2.182400 2.964548 3.078617 3.361285 16 H 3.265991 3.009243 2.138406 1.112744 5.080386 17 S 2.683170 3.140132 2.800655 1.840511 5.105253 18 O 1.433080 2.389513 2.854858 2.733724 3.869570 19 O 3.307957 4.044082 3.771074 2.599943 5.949983 6 7 8 9 10 6 H 0.000000 7 C 2.677348 0.000000 8 C 4.597530 2.796412 0.000000 9 H 5.001743 4.577554 2.637460 0.000000 10 C 4.842357 2.419531 1.395423 4.023581 0.000000 11 C 4.059743 1.395997 2.422872 4.818632 1.399749 12 H 5.553435 3.884837 1.088447 2.402907 2.153052 13 H 5.910648 3.406570 2.155636 4.707759 1.089229 14 H 4.746901 2.157254 3.409050 5.887104 2.161711 15 H 1.804254 3.189372 4.271676 4.182302 4.857417 16 H 4.373363 4.254399 3.046203 1.757383 4.276663 17 S 3.562295 4.502012 4.036070 2.410111 5.161675 18 O 1.996625 3.553207 4.180555 3.592026 4.933127 19 O 4.170520 5.433086 5.037662 3.176081 6.201906 11 12 13 14 15 11 C 0.000000 12 H 3.406712 0.000000 13 H 2.160768 2.476409 0.000000 14 H 1.088442 4.304376 2.490021 0.000000 15 H 4.422754 5.066427 5.929910 5.287806 0.000000 16 H 4.765377 3.181394 5.111248 5.827240 3.037914 17 S 5.354713 4.362410 6.115372 6.403040 2.921824 18 O 4.684718 4.862699 5.983970 5.617139 2.085907 19 O 6.369089 5.298569 7.162260 7.416923 3.039483 16 17 18 19 16 H 0.000000 17 S 2.432429 0.000000 18 O 3.332398 1.676989 0.000000 19 O 2.558567 1.465573 2.569287 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434577 1.612979 -0.336685 2 6 0 -0.772135 0.729184 -0.206653 3 6 0 -0.606418 -0.667305 -0.136142 4 6 0 0.732010 -1.289285 -0.294841 5 1 0 -2.179982 2.369923 -0.166168 6 1 0 0.242393 2.664882 -0.043750 7 6 0 -2.053472 1.289201 -0.112287 8 6 0 -1.735593 -1.484343 0.049966 9 1 0 0.769026 -2.305539 0.143339 10 6 0 -3.008262 -0.919432 0.141575 11 6 0 -3.170267 0.468094 0.053116 12 1 0 -1.619696 -2.564665 0.114678 13 1 0 -3.877426 -1.560905 0.281169 14 1 0 -4.164120 0.907156 0.117825 15 1 0 0.866686 1.597059 -1.357274 16 1 0 0.956797 -1.439471 -1.374245 17 16 0 2.109674 -0.327310 0.456243 18 8 0 1.423807 1.195038 0.612245 19 8 0 3.117305 -0.303292 -0.607716 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4232454 0.6882251 0.5672860 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1407726626 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000200 -0.000286 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789141554044E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 -0.000622896 -0.000480895 -0.000381259 2 6 0.000381578 0.000222216 -0.000118537 3 6 -0.000159107 -0.000203206 -0.000106501 4 6 -0.000233379 0.000800705 0.000632265 5 1 -0.000054893 -0.000060636 -0.000003320 6 1 0.000110706 0.000015625 -0.000017676 7 6 -0.000003455 0.000385066 0.000060993 8 6 0.000233802 -0.000015383 -0.000008960 9 1 -0.000104065 -0.000333243 -0.000113413 10 6 -0.000094143 -0.000185768 0.000010456 11 6 -0.000177414 -0.000042295 -0.000037452 12 1 -0.000017962 -0.000030853 0.000003493 13 1 0.000069992 -0.000064520 -0.000045633 14 1 -0.000042593 0.000103288 0.000057133 15 1 0.000264151 0.000166652 0.000375054 16 1 0.000428268 -0.000238165 -0.000291989 17 16 0.000099356 0.000349681 0.000001022 18 8 0.000143683 -0.000254757 -0.000085649 19 8 -0.000221630 -0.000133513 0.000069973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800705 RMS 0.000246911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472145 RMS 0.000124560 Search for a local minimum. Step number 36 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 29 30 31 32 33 34 35 36 DE= -1.55D-05 DEPred=-5.79D-07 R= 2.68D+01 TightC=F SS= 1.41D+00 RLast= 6.30D-02 DXNew= 3.2656D+00 1.8907D-01 Trust test= 2.68D+01 RLast= 6.30D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00128 0.00552 0.01826 0.01926 0.01961 Eigenvalues --- 0.02023 0.02099 0.02123 0.02157 0.02222 Eigenvalues --- 0.02298 0.03963 0.05385 0.06840 0.07079 Eigenvalues --- 0.07380 0.09693 0.11070 0.11967 0.12649 Eigenvalues --- 0.13620 0.15303 0.15937 0.16000 0.16185 Eigenvalues --- 0.17122 0.17952 0.20688 0.22011 0.22900 Eigenvalues --- 0.23999 0.24260 0.25060 0.33628 0.33664 Eigenvalues --- 0.33689 0.33858 0.34891 0.37166 0.37506 Eigenvalues --- 0.38514 0.39866 0.40396 0.42364 0.45391 Eigenvalues --- 0.47897 0.48445 0.49092 0.50873 0.56139 Eigenvalues --- 0.71260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-3.50740323D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.23222 -6.62507 1.03580 1.83043 -0.47338 Iteration 1 RMS(Cart)= 0.03012405 RMS(Int)= 0.00059225 Iteration 2 RMS(Cart)= 0.00072011 RMS(Int)= 0.00014169 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00014169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83721 0.00034 -0.00050 0.00016 -0.00025 2.83696 R2 2.09517 0.00004 0.00009 0.00010 0.00019 2.09535 R3 2.09459 -0.00047 -0.00003 -0.00031 -0.00034 2.09426 R4 2.70813 -0.00001 0.00089 -0.00055 0.00045 2.70858 R5 2.66084 -0.00003 0.00195 -0.00027 0.00163 2.66246 R6 2.64855 -0.00013 -0.00157 0.00025 -0.00134 2.64721 R7 2.80510 -0.00009 -0.00192 0.00015 -0.00184 2.80326 R8 2.65722 0.00000 -0.00196 0.00013 -0.00185 2.65536 R9 2.09252 -0.00028 0.00158 -0.00097 0.00061 2.09313 R10 2.10278 0.00016 -0.00162 0.00054 -0.00108 2.10170 R11 3.47806 0.00004 0.00143 0.00039 0.00170 3.47976 R12 2.05873 0.00003 -0.00019 0.00009 -0.00009 2.05864 R13 2.63805 -0.00022 0.00108 -0.00013 0.00099 2.63904 R14 2.63697 -0.00017 0.00131 -0.00024 0.00109 2.63806 R15 2.05687 -0.00002 -0.00024 0.00005 -0.00019 2.05667 R16 2.64514 -0.00031 -0.00137 0.00044 -0.00088 2.64426 R17 2.05834 -0.00002 0.00008 -0.00007 0.00001 2.05836 R18 2.05686 -0.00004 0.00014 -0.00007 0.00007 2.05692 R19 3.16905 0.00026 0.00247 -0.00038 0.00211 3.17116 R20 2.76953 0.00014 -0.00056 -0.00033 -0.00088 2.76865 A1 1.97827 -0.00007 0.00157 -0.00040 0.00127 1.97954 A2 1.96560 -0.00008 0.00152 -0.00031 0.00117 1.96677 A3 1.90263 -0.00009 -0.00177 0.00042 -0.00148 1.90116 A4 1.90126 0.00004 -0.00230 0.00097 -0.00134 1.89992 A5 1.79404 0.00008 0.00065 -0.00054 0.00018 1.79422 A6 1.91389 0.00014 0.00021 -0.00016 0.00008 1.91397 A7 2.08698 -0.00002 -0.00414 -0.00018 -0.00459 2.08239 A8 2.10066 0.00007 0.00432 0.00006 0.00462 2.10528 A9 2.09499 -0.00005 -0.00034 0.00016 -0.00016 2.09483 A10 2.11336 0.00010 -0.00766 -0.00037 -0.00843 2.10493 A11 2.08105 -0.00008 0.00097 0.00010 0.00116 2.08220 A12 2.08834 -0.00002 0.00670 0.00027 0.00728 2.09563 A13 1.95238 0.00023 0.00486 0.00046 0.00550 1.95788 A14 1.92028 -0.00036 0.00405 -0.00062 0.00361 1.92388 A15 1.99576 -0.00002 -0.00820 -0.00111 -0.00993 1.98582 A16 1.82682 0.00013 -0.00606 0.00150 -0.00465 1.82217 A17 1.86835 -0.00014 0.00158 0.00061 0.00247 1.87082 A18 1.89145 0.00017 0.00387 -0.00061 0.00340 1.89485 A19 2.09348 -0.00012 0.00036 0.00031 0.00070 2.09418 A20 2.09941 0.00007 -0.00046 -0.00025 -0.00076 2.09865 A21 2.09029 0.00005 0.00010 -0.00006 0.00007 2.09036 A22 2.10117 0.00002 -0.00099 -0.00014 -0.00122 2.09995 A23 2.09333 -0.00004 0.00110 -0.00005 0.00109 2.09442 A24 2.08865 0.00002 -0.00012 0.00020 0.00012 2.08878 A25 2.09752 0.00003 0.00034 0.00006 0.00041 2.09794 A26 2.09182 0.00008 -0.00034 -0.00013 -0.00048 2.09134 A27 2.09385 -0.00011 0.00000 0.00006 0.00006 2.09391 A28 2.09203 0.00001 0.00046 0.00007 0.00055 2.09258 A29 2.09469 0.00010 -0.00035 -0.00014 -0.00050 2.09419 A30 2.09646 -0.00012 -0.00011 0.00007 -0.00005 2.09641 A31 1.77858 0.00002 -0.00194 0.00020 -0.00253 1.77606 A32 1.79974 0.00031 0.00086 -0.00036 0.00064 1.80037 A33 1.91118 -0.00014 0.00158 -0.00044 0.00129 1.91247 A34 2.07769 -0.00003 0.00316 0.00163 0.00440 2.08210 D1 -2.80066 -0.00003 -0.01711 -0.00079 -0.01787 -2.81853 D2 0.30507 -0.00005 -0.02234 0.00061 -0.02173 0.28333 D3 1.31406 0.00003 -0.01649 -0.00153 -0.01802 1.29604 D4 -1.86340 0.00001 -0.02171 -0.00013 -0.02188 -1.88528 D5 -0.81421 -0.00003 -0.01652 -0.00142 -0.01786 -0.83207 D6 2.29151 -0.00005 -0.02175 -0.00003 -0.02172 2.26980 D7 1.12586 0.00001 -0.00942 -0.00395 -0.01353 1.11233 D8 -3.05361 -0.00007 -0.00808 -0.00451 -0.01266 -3.06627 D9 -1.03340 0.00008 -0.01028 -0.00374 -0.01407 -1.04747 D10 -0.08454 -0.00001 -0.00492 0.00116 -0.00374 -0.08828 D11 3.08879 0.00001 -0.00524 0.00104 -0.00423 3.08456 D12 3.09280 0.00001 0.00019 -0.00022 0.00000 3.09279 D13 -0.01706 0.00003 -0.00013 -0.00035 -0.00050 -0.01756 D14 0.03513 0.00000 0.00483 -0.00141 0.00345 0.03858 D15 -3.10443 0.00001 0.00453 -0.00053 0.00405 -3.10039 D16 3.14069 -0.00002 -0.00050 -0.00002 -0.00053 3.14016 D17 0.00113 -0.00001 -0.00079 0.00086 0.00007 0.00120 D18 2.77401 -0.00001 0.04506 0.00386 0.04879 2.82280 D19 -1.48651 0.00007 0.04300 0.00560 0.04863 -1.43788 D20 0.64660 0.00000 0.04533 0.00353 0.04871 0.69531 D21 -0.39945 -0.00003 0.04528 0.00399 0.04917 -0.35028 D22 1.62321 0.00005 0.04322 0.00573 0.04901 1.67222 D23 -2.52687 -0.00002 0.04554 0.00366 0.04909 -2.47777 D24 0.01836 -0.00002 0.00024 -0.00001 0.00025 0.01861 D25 -3.13244 -0.00001 -0.00048 0.00074 0.00028 -3.13216 D26 -3.09196 0.00000 0.00019 -0.00013 0.00005 -3.09191 D27 0.04043 0.00000 -0.00053 0.00063 0.00008 0.04051 D28 -0.32728 0.00003 -0.05838 -0.00726 -0.06562 -0.39290 D29 -2.30900 0.00007 -0.05970 -0.00673 -0.06635 -2.37535 D30 -2.50009 -0.00016 -0.06027 -0.00755 -0.06782 -2.56791 D31 1.80137 -0.00011 -0.06159 -0.00703 -0.06854 1.73283 D32 1.82148 -0.00033 -0.05585 -0.00929 -0.06526 1.75622 D33 -0.16024 -0.00028 -0.05717 -0.00877 -0.06598 -0.22622 D34 0.01371 -0.00001 0.00157 -0.00101 0.00057 0.01428 D35 -3.13297 -0.00002 0.00152 -0.00114 0.00038 -3.13259 D36 -3.12586 0.00000 0.00128 -0.00013 0.00117 -3.12469 D37 0.01065 -0.00001 0.00122 -0.00025 0.00097 0.01163 D38 -0.00368 -0.00001 0.00055 -0.00013 0.00041 -0.00328 D39 3.13670 -0.00001 0.00052 0.00021 0.00072 3.13743 D40 -3.13609 -0.00001 0.00126 -0.00088 0.00037 -3.13572 D41 0.00429 -0.00001 0.00123 -0.00054 0.00069 0.00498 D42 -0.01245 0.00002 -0.00146 0.00064 -0.00082 -0.01327 D43 3.13423 0.00003 -0.00140 0.00077 -0.00062 3.13361 D44 3.13035 0.00002 -0.00143 0.00030 -0.00114 3.12921 D45 -0.00616 0.00003 -0.00137 0.00043 -0.00094 -0.00710 D46 -0.53795 -0.00009 0.04308 0.00754 0.05070 -0.48725 D47 1.35934 0.00022 0.04372 0.00708 0.05072 1.41006 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.172004 0.001800 NO RMS Displacement 0.030239 0.001200 NO Predicted change in Energy=-2.922032D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.574622 -1.109198 -0.130817 2 6 0 -2.811536 0.182167 -0.068896 3 6 0 -3.518906 1.399422 -0.014503 4 6 0 -4.997658 1.419382 -0.130391 5 1 0 -0.865375 -0.759605 -0.057834 6 1 0 -2.968634 -1.993235 0.153299 7 6 0 -1.411653 0.182033 -0.017077 8 6 0 -2.806356 2.603763 0.113177 9 1 0 -5.433728 2.365925 0.244790 10 6 0 -1.411271 2.595290 0.162979 11 6 0 -0.711623 1.385679 0.089972 12 1 0 -3.341687 3.549921 0.165142 13 1 0 -0.866878 3.533914 0.258138 14 1 0 0.376390 1.381325 0.121447 15 1 0 -4.028059 -1.290474 -1.125661 16 1 0 -5.300166 1.380225 -1.199914 17 16 0 -5.831265 0.043408 0.765480 18 8 0 -4.599939 -1.091856 0.870597 19 8 0 -6.840892 -0.414699 -0.192290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501252 0.000000 3 C 2.511933 1.408915 0.000000 4 C 2.901508 2.512690 1.483420 0.000000 5 H 2.732683 2.162082 3.421184 4.672152 0.000000 6 H 1.108813 2.192357 3.441087 3.980374 2.447472 7 C 2.521636 1.400842 2.433631 3.795169 1.089386 8 C 3.799453 2.428437 1.405157 2.502776 3.887017 9 H 3.959019 3.426819 2.160534 1.107638 5.543498 10 C 4.299957 2.799583 2.429758 3.785630 3.406182 11 C 3.803935 2.425554 2.809260 4.291829 2.155859 12 H 4.674317 3.417250 2.165254 2.714549 4.975324 13 H 5.389031 3.888811 3.415208 4.656774 4.305130 14 H 4.677268 3.411317 3.897710 5.380080 2.481472 15 H 1.108233 2.182968 2.954564 3.045325 3.380036 16 H 3.212117 2.984597 2.139732 1.112171 5.054759 17 S 2.687803 3.135953 2.791801 1.841410 5.097326 18 O 1.433320 2.388340 2.856309 2.732486 3.862556 19 O 3.339855 4.075192 3.789227 2.601000 5.986973 6 7 8 9 10 6 H 0.000000 7 C 2.680487 0.000000 8 C 4.600037 2.797667 0.000000 9 H 5.008726 4.584217 2.641396 0.000000 10 C 4.845620 2.419965 1.396000 4.029822 0.000000 11 C 4.063886 1.396519 2.423258 4.825260 1.399284 12 H 5.555708 3.885989 1.088344 2.405167 2.153563 13 H 5.914199 3.406997 2.155869 4.713863 1.089236 14 H 4.751616 2.157450 3.409443 5.894245 2.161288 15 H 1.803328 3.200440 4.265250 4.150095 4.858738 16 H 4.318271 4.237369 3.072513 1.754028 4.296203 17 S 3.566137 4.490499 4.016340 2.413139 5.139208 18 O 1.997037 3.546255 4.177108 3.611522 4.925786 19 O 4.195902 5.464744 5.047961 3.146906 6.218283 11 12 13 14 15 11 C 0.000000 12 H 3.406880 0.000000 13 H 2.160393 2.476608 0.000000 14 H 1.088477 4.304511 2.489587 0.000000 15 H 4.431513 5.056353 5.931499 5.300279 0.000000 16 H 4.766399 3.225926 5.139877 5.828317 2.959122 17 S 5.335610 4.342124 6.089841 6.382772 2.933804 18 O 4.676169 4.860758 5.975667 5.607290 2.086035 19 O 6.394449 5.300039 7.175185 7.444011 3.090339 16 17 18 19 16 H 0.000000 17 S 2.435554 0.000000 18 O 3.299776 1.678106 0.000000 19 O 2.571167 1.465105 2.571020 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428536 1.613793 -0.361439 2 6 0 -0.777358 0.730827 -0.220194 3 6 0 -0.605755 -0.666164 -0.156872 4 6 0 0.736177 -1.271281 -0.340140 5 1 0 -2.190182 2.366007 -0.151559 6 1 0 0.237393 2.669145 -0.080083 7 6 0 -2.058357 1.285680 -0.103850 8 6 0 -1.727287 -1.488354 0.044713 9 1 0 0.783691 -2.308085 0.046695 10 6 0 -3.000709 -0.927769 0.158535 11 6 0 -3.169286 0.458901 0.076536 12 1 0 -1.606659 -2.568352 0.104271 13 1 0 -3.864999 -1.572947 0.310796 14 1 0 -4.163717 0.893928 0.158029 15 1 0 0.860295 1.587669 -1.381773 16 1 0 0.969260 -1.369155 -1.423199 17 16 0 2.093702 -0.325904 0.468673 18 8 0 1.418110 1.205274 0.591589 19 8 0 3.146879 -0.317467 -0.549798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256053 0.6884632 0.5674105 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1181140981 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000122 0.000664 -0.000960 Ang= -0.13 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) = -0.789533952248E-01 A.U. after 16 cycles NFock= 15 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 -0.000730053 -0.000696255 -0.000383337 2 6 0.000374099 0.000422813 0.000012849 3 6 -0.000058263 -0.000569167 -0.000286303 4 6 -0.000753807 0.001267468 0.000843575 5 1 -0.000047849 -0.000072752 -0.000019070 6 1 0.000095457 0.000116767 0.000046099 7 6 0.000076312 0.000360367 0.000065822 8 6 0.000364973 0.000105495 -0.000014912 9 1 0.000160880 -0.000566710 -0.000008567 10 6 -0.000245268 -0.000050965 0.000024564 11 6 -0.000111041 -0.000200536 -0.000060292 12 1 -0.000057174 -0.000023303 0.000007253 13 1 0.000070145 -0.000046234 -0.000065367 14 1 -0.000038801 0.000088651 0.000067943 15 1 0.000254554 0.000241986 0.000389596 16 1 0.000420239 -0.000370286 -0.000394524 17 16 0.000182333 0.000264025 -0.000165349 18 8 0.000188954 -0.000177697 -0.000090321 19 8 -0.000145690 -0.000093666 0.000030340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267468 RMS 0.000339597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550527 RMS 0.000135683 Search for a local minimum. Step number 37 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 29 30 31 32 33 34 35 36 37 DE= -3.92D-05 DEPred=-2.92D-06 R= 1.34D+01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 3.2656D+00 6.6757D-01 Trust test= 1.34D+01 RLast= 2.23D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00094 0.00533 0.01808 0.01923 0.01962 Eigenvalues --- 0.02023 0.02100 0.02123 0.02156 0.02224 Eigenvalues --- 0.02298 0.03968 0.05400 0.06873 0.07057 Eigenvalues --- 0.07453 0.09860 0.11080 0.11911 0.12684 Eigenvalues --- 0.13625 0.14731 0.15885 0.16000 0.16089 Eigenvalues --- 0.16394 0.17823 0.20846 0.22005 0.22768 Eigenvalues --- 0.23604 0.24177 0.25057 0.33628 0.33662 Eigenvalues --- 0.33688 0.33850 0.34864 0.37150 0.37516 Eigenvalues --- 0.38546 0.39830 0.40374 0.42265 0.43637 Eigenvalues --- 0.47821 0.48460 0.49441 0.50762 0.54174 Eigenvalues --- 0.65846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-3.15630264D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70465 -2.37116 1.93430 -0.54538 0.27760 Iteration 1 RMS(Cart)= 0.00799194 RMS(Int)= 0.00006240 Iteration 2 RMS(Cart)= 0.00005162 RMS(Int)= 0.00004356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83696 0.00040 0.00164 -0.00035 0.00126 2.83822 R2 2.09535 -0.00003 -0.00003 0.00008 0.00005 2.09540 R3 2.09426 -0.00049 -0.00179 0.00017 -0.00162 2.09264 R4 2.70858 -0.00012 0.00019 -0.00079 -0.00063 2.70795 R5 2.66246 -0.00015 0.00047 -0.00045 0.00003 2.66250 R6 2.64721 -0.00007 -0.00064 0.00031 -0.00032 2.64689 R7 2.80326 0.00004 -0.00035 0.00027 -0.00006 2.80320 R8 2.65536 0.00011 -0.00026 0.00030 0.00005 2.65541 R9 2.09313 -0.00055 -0.00119 -0.00057 -0.00176 2.09137 R10 2.10170 0.00028 0.00078 0.00008 0.00085 2.10255 R11 3.47976 -0.00010 -0.00027 0.00025 0.00001 3.47977 R12 2.05864 0.00004 0.00025 -0.00008 0.00017 2.05881 R13 2.63904 -0.00023 -0.00006 -0.00023 -0.00030 2.63874 R14 2.63806 -0.00023 -0.00002 -0.00024 -0.00026 2.63779 R15 2.05667 0.00001 0.00004 -0.00002 0.00002 2.05670 R16 2.64426 -0.00012 -0.00036 0.00032 -0.00005 2.64421 R17 2.05836 -0.00001 0.00005 -0.00002 0.00003 2.05838 R18 2.05692 -0.00004 -0.00004 -0.00001 -0.00005 2.05687 R19 3.17116 0.00019 0.00104 0.00059 0.00162 3.17278 R20 2.76865 0.00011 0.00014 -0.00032 -0.00018 2.76846 A1 1.97954 -0.00011 -0.00087 -0.00025 -0.00115 1.97839 A2 1.96677 -0.00013 -0.00091 -0.00020 -0.00109 1.96568 A3 1.90116 -0.00004 -0.00092 0.00100 0.00010 1.90126 A4 1.89992 0.00013 0.00076 0.00037 0.00113 1.90106 A5 1.79422 0.00007 0.00096 -0.00073 0.00022 1.79444 A6 1.91397 0.00011 0.00121 -0.00024 0.00097 1.91494 A7 2.08239 -0.00008 -0.00188 0.00062 -0.00117 2.08122 A8 2.10528 0.00007 0.00178 -0.00061 0.00110 2.10638 A9 2.09483 0.00001 0.00006 0.00002 0.00007 2.09490 A10 2.10493 0.00018 -0.00124 0.00009 -0.00102 2.10391 A11 2.08220 -0.00008 -0.00010 0.00013 0.00000 2.08221 A12 2.09563 -0.00010 0.00132 -0.00021 0.00101 2.09664 A13 1.95788 0.00017 0.00377 -0.00043 0.00328 1.96116 A14 1.92388 -0.00037 -0.00251 -0.00079 -0.00336 1.92052 A15 1.98582 -0.00007 -0.00313 -0.00022 -0.00316 1.98267 A16 1.82217 0.00025 0.00111 0.00150 0.00263 1.82480 A17 1.87082 -0.00005 0.00005 0.00058 0.00056 1.87138 A18 1.89485 0.00009 0.00111 -0.00047 0.00056 1.89542 A19 2.09418 -0.00010 -0.00060 0.00010 -0.00050 2.09367 A20 2.09865 0.00004 0.00004 -0.00009 -0.00004 2.09861 A21 2.09036 0.00006 0.00056 -0.00001 0.00054 2.09090 A22 2.09995 0.00001 -0.00010 -0.00010 -0.00018 2.09977 A23 2.09442 -0.00007 -0.00020 -0.00012 -0.00033 2.09409 A24 2.08878 0.00006 0.00031 0.00022 0.00051 2.08929 A25 2.09794 0.00002 0.00015 -0.00002 0.00013 2.09807 A26 2.09134 0.00008 0.00035 0.00011 0.00046 2.09180 A27 2.09391 -0.00010 -0.00050 -0.00009 -0.00060 2.09331 A28 2.09258 0.00000 -0.00002 0.00006 0.00004 2.09262 A29 2.09419 0.00009 0.00055 0.00003 0.00059 2.09478 A30 2.09641 -0.00010 -0.00054 -0.00009 -0.00063 2.09578 A31 1.77606 0.00008 -0.00036 0.00030 0.00017 1.77623 A32 1.80037 0.00019 0.00077 0.00060 0.00132 1.80169 A33 1.91247 -0.00010 -0.00002 0.00013 0.00006 1.91253 A34 2.08210 -0.00004 0.00024 0.00119 0.00155 2.08364 D1 -2.81853 -0.00001 -0.00528 0.00092 -0.00437 -2.82290 D2 0.28333 -0.00002 -0.00651 0.00200 -0.00451 0.27883 D3 1.29604 0.00002 -0.00488 0.00077 -0.00410 1.29193 D4 -1.88528 0.00001 -0.00611 0.00186 -0.00424 -1.88953 D5 -0.83207 -0.00001 -0.00517 0.00051 -0.00468 -0.83675 D6 2.26980 -0.00002 -0.00639 0.00159 -0.00482 2.26497 D7 1.11233 -0.00001 -0.00247 -0.00403 -0.00643 1.10589 D8 -3.06627 -0.00011 -0.00339 -0.00423 -0.00760 -3.07386 D9 -1.04747 0.00011 -0.00152 -0.00428 -0.00578 -1.05325 D10 -0.08828 0.00002 0.00010 0.00127 0.00136 -0.08693 D11 3.08456 0.00002 0.00050 0.00084 0.00134 3.08589 D12 3.09279 0.00003 0.00127 0.00021 0.00147 3.09427 D13 -0.01756 0.00002 0.00168 -0.00022 0.00145 -0.01610 D14 0.03858 0.00000 0.00014 -0.00038 -0.00024 0.03833 D15 -3.10039 -0.00001 0.00050 -0.00129 -0.00079 -3.10117 D16 3.14016 -0.00001 -0.00114 0.00073 -0.00041 3.13975 D17 0.00120 -0.00002 -0.00078 -0.00018 -0.00096 0.00024 D18 2.82280 -0.00009 0.01094 -0.00015 0.01083 2.83362 D19 -1.43788 0.00009 0.01302 0.00095 0.01395 -1.42393 D20 0.69531 -0.00011 0.01030 -0.00041 0.00993 0.70524 D21 -0.35028 -0.00008 0.01051 0.00030 0.01083 -0.33945 D22 1.67222 0.00010 0.01259 0.00140 0.01395 1.68617 D23 -2.47777 -0.00010 0.00987 0.00003 0.00993 -2.46784 D24 0.01861 -0.00001 -0.00111 0.00045 -0.00066 0.01795 D25 -3.13216 -0.00001 -0.00051 -0.00008 -0.00059 -3.13275 D26 -3.09191 -0.00002 -0.00067 0.00002 -0.00064 -3.09255 D27 0.04051 -0.00001 -0.00007 -0.00052 -0.00057 0.03994 D28 -0.39290 0.00013 -0.01442 -0.00225 -0.01668 -0.40958 D29 -2.37535 0.00014 -0.01453 -0.00268 -0.01724 -2.39259 D30 -2.56791 -0.00001 -0.01718 -0.00197 -0.01917 -2.58708 D31 1.73283 0.00000 -0.01729 -0.00241 -0.01973 1.71310 D32 1.75622 -0.00032 -0.01901 -0.00377 -0.02276 1.73346 D33 -0.22622 -0.00031 -0.01912 -0.00421 -0.02332 -0.24954 D34 0.01428 -0.00001 -0.00071 0.00036 -0.00035 0.01393 D35 -3.13259 -0.00002 -0.00124 0.00043 -0.00081 -3.13340 D36 -3.12469 -0.00001 -0.00035 -0.00054 -0.00089 -3.12558 D37 0.01163 -0.00002 -0.00087 -0.00048 -0.00135 0.01028 D38 -0.00328 -0.00002 -0.00037 -0.00027 -0.00064 -0.00392 D39 3.13743 -0.00002 -0.00042 -0.00076 -0.00118 3.13625 D40 -3.13572 -0.00002 -0.00097 0.00026 -0.00071 -3.13643 D41 0.00498 -0.00002 -0.00102 -0.00023 -0.00125 0.00373 D42 -0.01327 0.00002 0.00129 -0.00014 0.00115 -0.01212 D43 3.13361 0.00003 0.00180 -0.00020 0.00161 3.13521 D44 3.12921 0.00003 0.00134 0.00035 0.00169 3.13090 D45 -0.00710 0.00004 0.00186 0.00029 0.00215 -0.00495 D46 -0.48725 -0.00009 0.01101 0.00436 0.01537 -0.47188 D47 1.41006 0.00013 0.01170 0.00520 0.01694 1.42700 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.047221 0.001800 NO RMS Displacement 0.008001 0.001200 NO Predicted change in Energy=-1.087711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.575165 -1.108564 -0.136913 2 6 0 -2.810633 0.182526 -0.071051 3 6 0 -3.518384 1.399567 -0.016383 4 6 0 -4.996971 1.417765 -0.134226 5 1 0 -0.865001 -0.759403 -0.056355 6 1 0 -2.968461 -1.993437 0.143153 7 6 0 -1.411053 0.182474 -0.015725 8 6 0 -2.806289 2.603987 0.113348 9 1 0 -5.436826 2.365778 0.229912 10 6 0 -1.411435 2.595497 0.165666 11 6 0 -0.711525 1.385993 0.093953 12 1 0 -3.342216 3.549839 0.164962 13 1 0 -0.866739 3.533915 0.261288 14 1 0 0.376355 1.382335 0.128965 15 1 0 -4.029099 -1.284595 -1.131518 16 1 0 -5.294754 1.364480 -1.204933 17 16 0 -5.825839 0.047556 0.774797 18 8 0 -4.598602 -1.094588 0.865999 19 8 0 -6.851219 -0.407739 -0.167301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501919 0.000000 3 C 2.511668 1.408932 0.000000 4 C 2.898944 2.511948 1.483388 0.000000 5 H 2.733751 2.161696 3.420992 4.671113 0.000000 6 H 1.108840 2.192169 3.440980 3.978453 2.446873 7 C 2.522865 1.400673 2.433549 3.794575 1.089474 8 C 3.799584 2.428476 1.405182 2.503499 3.887131 9 H 3.958711 3.428419 2.162093 1.106706 5.545294 10 C 4.300390 2.799325 2.429532 3.785903 3.406352 11 C 3.804806 2.425245 2.809059 4.291634 2.156123 12 H 4.673983 3.417175 2.165084 2.715413 4.975454 13 H 5.389504 3.888571 3.415225 4.657612 4.305053 14 H 4.678652 3.411223 3.897488 5.379885 2.482408 15 H 1.107376 2.182130 2.951115 3.038768 3.382798 16 H 3.195872 2.975494 2.137609 1.112621 5.045079 17 S 2.689490 3.134508 2.788951 1.841417 5.094301 18 O 1.432987 2.388707 2.857671 2.733326 3.860423 19 O 3.350315 4.084607 3.794328 2.602267 5.997565 6 7 8 9 10 6 H 0.000000 7 C 2.680551 0.000000 8 C 4.600380 2.797690 0.000000 9 H 5.010300 4.586285 2.643872 0.000000 10 C 4.845942 2.419831 1.395861 4.032453 0.000000 11 C 4.064077 1.396362 2.423205 4.827726 1.399256 12 H 5.555905 3.886025 1.088356 2.406992 2.153761 13 H 5.914627 3.406637 2.156040 4.717121 1.089250 14 H 4.752245 2.157644 3.409091 5.896646 2.160857 15 H 1.803385 3.201789 4.262162 4.142512 4.856950 16 H 4.301695 4.230188 3.076801 1.755438 4.298153 17 S 3.567804 4.487033 4.011301 2.412961 5.133226 18 O 1.996946 3.545250 4.178317 3.616817 4.925975 19 O 4.205547 5.474189 5.050814 3.138580 6.222664 11 12 13 14 15 11 C 0.000000 12 H 3.407024 0.000000 13 H 2.160015 2.477402 0.000000 14 H 1.088450 4.304317 2.488391 0.000000 15 H 4.431717 5.052170 5.929458 5.301826 0.000000 16 H 4.763776 3.234936 5.144276 5.825898 2.936812 17 S 5.330213 4.336619 6.083672 6.376986 2.938866 18 O 4.675330 4.862167 5.976247 5.606119 2.085788 19 O 6.401685 5.299616 7.178742 7.451844 3.108529 16 17 18 19 16 H 0.000000 17 S 2.436322 0.000000 18 O 3.289438 1.678964 0.000000 19 O 2.576824 1.465008 2.571723 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426869 1.614728 -0.368629 2 6 0 -0.778940 0.731257 -0.222810 3 6 0 -0.605451 -0.665617 -0.161705 4 6 0 0.737189 -1.267500 -0.350105 5 1 0 -2.192457 2.364951 -0.145722 6 1 0 0.234615 2.670458 -0.089348 7 6 0 -2.059832 1.284546 -0.100027 8 6 0 -1.725363 -1.489423 0.042444 9 1 0 0.788582 -2.307835 0.023873 10 6 0 -2.998770 -0.930284 0.161714 11 6 0 -3.169012 0.456371 0.083467 12 1 0 -1.602958 -2.569356 0.099726 13 1 0 -3.862364 -1.576213 0.314839 14 1 0 -4.163673 0.889666 0.170806 15 1 0 0.855397 1.585601 -1.389314 16 1 0 0.969761 -1.348626 -1.435118 17 16 0 2.089264 -0.325359 0.471529 18 8 0 1.418069 1.209520 0.583622 19 8 0 3.155021 -0.322941 -0.533659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254721 0.6884935 0.5673042 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0984141587 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 0.000139 -0.000238 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789653901584E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 -0.000253038 -0.000261897 -0.000109255 2 6 0.000021238 0.000252560 0.000046290 3 6 0.000052701 -0.000348637 -0.000099819 4 6 -0.000439685 0.000550538 0.000286834 5 1 -0.000015875 -0.000023651 0.000004637 6 1 0.000026468 0.000061607 0.000025757 7 6 0.000093973 0.000115990 -0.000001149 8 6 0.000175948 0.000082157 -0.000019793 9 1 0.000148740 -0.000265495 0.000028829 10 6 -0.000157951 0.000038657 0.000001899 11 6 -0.000016887 -0.000138937 -0.000017723 12 1 -0.000029781 -0.000010626 0.000007498 13 1 0.000025419 -0.000014084 -0.000021040 14 1 -0.000010706 0.000028180 0.000028686 15 1 0.000060259 0.000107081 0.000112163 16 1 0.000172956 -0.000189714 -0.000167203 17 16 0.000101161 0.000048037 -0.000043355 18 8 0.000045605 -0.000013952 -0.000075019 19 8 -0.000000547 -0.000017813 0.000011764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550538 RMS 0.000149765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277055 RMS 0.000057834 Search for a local minimum. Step number 38 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 30 31 32 33 34 35 36 37 38 DE= -1.20D-05 DEPred=-1.09D-06 R= 1.10D+01 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 3.2656D+00 1.9177D-01 Trust test= 1.10D+01 RLast= 6.39D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00116 0.00526 0.01714 0.01914 0.01963 Eigenvalues --- 0.02015 0.02098 0.02125 0.02148 0.02189 Eigenvalues --- 0.02298 0.03982 0.05100 0.06021 0.07010 Eigenvalues --- 0.07441 0.08604 0.11057 0.11247 0.11907 Eigenvalues --- 0.12872 0.13774 0.15889 0.15998 0.16029 Eigenvalues --- 0.16224 0.17778 0.20281 0.21997 0.22433 Eigenvalues --- 0.22938 0.24400 0.25384 0.33583 0.33657 Eigenvalues --- 0.33667 0.33788 0.33909 0.35740 0.37161 Eigenvalues --- 0.37569 0.38562 0.39900 0.40542 0.42381 Eigenvalues --- 0.45090 0.47868 0.48463 0.50768 0.54136 Eigenvalues --- 0.63878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-9.75922879D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48448 -0.41357 -0.60801 0.76753 -0.23042 Iteration 1 RMS(Cart)= 0.00287301 RMS(Int)= 0.00002779 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00002726 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83822 0.00012 0.00094 -0.00027 0.00066 2.83887 R2 2.09540 -0.00003 -0.00002 -0.00003 -0.00005 2.09535 R3 2.09264 -0.00014 -0.00104 0.00021 -0.00083 2.09181 R4 2.70795 -0.00009 -0.00030 -0.00014 -0.00046 2.70749 R5 2.66250 -0.00017 -0.00006 -0.00046 -0.00051 2.66198 R6 2.64689 0.00003 -0.00012 0.00021 0.00010 2.64699 R7 2.80320 0.00004 0.00011 0.00012 0.00024 2.80344 R8 2.65541 0.00007 0.00018 0.00009 0.00027 2.65568 R9 2.09137 -0.00028 -0.00117 -0.00026 -0.00143 2.08994 R10 2.10255 0.00012 0.00069 0.00003 0.00072 2.10327 R11 3.47977 -0.00007 -0.00024 0.00027 0.00006 3.47983 R12 2.05881 0.00001 0.00014 -0.00005 0.00009 2.05890 R13 2.63874 -0.00010 -0.00023 -0.00007 -0.00031 2.63843 R14 2.63779 -0.00011 -0.00024 -0.00011 -0.00035 2.63744 R15 2.05670 0.00001 0.00005 -0.00002 0.00003 2.05673 R16 2.64421 0.00003 0.00005 0.00023 0.00026 2.64447 R17 2.05838 0.00000 0.00002 -0.00001 0.00001 2.05840 R18 2.05687 -0.00001 -0.00004 0.00001 -0.00003 2.05684 R19 3.17278 -0.00001 0.00058 -0.00009 0.00049 3.17327 R20 2.76846 0.00000 0.00004 -0.00015 -0.00011 2.76835 A1 1.97839 -0.00004 -0.00086 0.00022 -0.00067 1.97772 A2 1.96568 -0.00006 -0.00084 0.00006 -0.00077 1.96491 A3 1.90126 0.00000 0.00010 -0.00036 -0.00025 1.90101 A4 1.90106 0.00007 0.00092 0.00018 0.00110 1.90216 A5 1.79444 0.00001 0.00022 -0.00007 0.00014 1.79458 A6 1.91494 0.00003 0.00060 -0.00004 0.00056 1.91550 A7 2.08122 -0.00004 -0.00045 -0.00022 -0.00063 2.08059 A8 2.10638 0.00002 0.00038 0.00015 0.00048 2.10686 A9 2.09490 0.00002 0.00008 0.00009 0.00017 2.09507 A10 2.10391 0.00007 0.00016 -0.00026 -0.00001 2.10390 A11 2.08221 -0.00001 -0.00014 0.00015 -0.00001 2.08220 A12 2.09664 -0.00006 -0.00003 0.00011 0.00002 2.09666 A13 1.96116 0.00002 0.00164 -0.00053 0.00108 1.96225 A14 1.92052 -0.00014 -0.00228 -0.00019 -0.00250 1.91802 A15 1.98267 -0.00003 -0.00113 -0.00021 -0.00122 1.98145 A16 1.82480 0.00014 0.00193 0.00090 0.00285 1.82766 A17 1.87138 0.00000 0.00013 0.00027 0.00036 1.87174 A18 1.89542 0.00002 -0.00002 -0.00015 -0.00021 1.89520 A19 2.09367 -0.00002 -0.00038 0.00012 -0.00027 2.09340 A20 2.09861 0.00000 0.00004 -0.00015 -0.00010 2.09851 A21 2.09090 0.00003 0.00034 0.00003 0.00037 2.09127 A22 2.09977 0.00000 0.00002 -0.00012 -0.00009 2.09968 A23 2.09409 -0.00003 -0.00031 -0.00002 -0.00034 2.09376 A24 2.08929 0.00003 0.00030 0.00014 0.00042 2.08972 A25 2.09807 0.00000 0.00005 0.00001 0.00006 2.09812 A26 2.09180 0.00003 0.00029 0.00004 0.00033 2.09214 A27 2.09331 -0.00003 -0.00034 -0.00005 -0.00039 2.09292 A28 2.09262 -0.00001 -0.00004 0.00003 -0.00001 2.09260 A29 2.09478 0.00003 0.00038 0.00001 0.00039 2.09517 A30 2.09578 -0.00003 -0.00035 -0.00004 -0.00038 2.09539 A31 1.77623 0.00002 0.00030 -0.00032 0.00013 1.77635 A32 1.80169 0.00002 0.00047 -0.00016 0.00028 1.80197 A33 1.91253 -0.00004 0.00000 -0.00044 -0.00047 1.91206 A34 2.08364 -0.00001 0.00045 -0.00025 0.00027 2.08391 D1 -2.82290 -0.00001 -0.00115 -0.00128 -0.00243 -2.82533 D2 0.27883 0.00000 -0.00091 -0.00092 -0.00182 0.27700 D3 1.29193 -0.00001 -0.00103 -0.00174 -0.00276 1.28917 D4 -1.88953 0.00000 -0.00079 -0.00137 -0.00216 -1.89168 D5 -0.83675 -0.00002 -0.00130 -0.00147 -0.00279 -0.83954 D6 2.26497 -0.00001 -0.00106 -0.00110 -0.00218 2.26279 D7 1.10589 0.00000 -0.00247 0.00103 -0.00141 1.10448 D8 -3.07386 -0.00004 -0.00331 0.00107 -0.00222 -3.07609 D9 -1.05325 0.00005 -0.00189 0.00122 -0.00065 -1.05390 D10 -0.08693 0.00002 0.00118 0.00051 0.00168 -0.08524 D11 3.08589 0.00002 0.00120 0.00061 0.00182 3.08771 D12 3.09427 0.00001 0.00093 0.00015 0.00107 3.09534 D13 -0.01610 0.00001 0.00095 0.00025 0.00121 -0.01489 D14 0.03833 -0.00002 -0.00052 -0.00074 -0.00127 0.03707 D15 -3.10117 -0.00001 -0.00073 -0.00031 -0.00105 -3.10222 D16 3.13975 -0.00001 -0.00029 -0.00038 -0.00067 3.13908 D17 0.00024 0.00000 -0.00051 0.00005 -0.00046 -0.00021 D18 2.83362 -0.00004 0.00220 0.00057 0.00279 2.83641 D19 -1.42393 0.00005 0.00415 0.00125 0.00539 -1.41855 D20 0.70524 -0.00004 0.00161 0.00077 0.00241 0.70764 D21 -0.33945 -0.00004 0.00217 0.00047 0.00266 -0.33680 D22 1.68617 0.00005 0.00413 0.00115 0.00526 1.69143 D23 -2.46784 -0.00004 0.00159 0.00067 0.00227 -2.46557 D24 0.01795 -0.00001 -0.00049 -0.00029 -0.00078 0.01716 D25 -3.13275 0.00000 -0.00031 -0.00003 -0.00035 -3.13310 D26 -3.09255 -0.00001 -0.00047 -0.00019 -0.00065 -3.09320 D27 0.03994 0.00000 -0.00029 0.00008 -0.00021 0.03972 D28 -0.40958 0.00003 -0.00410 -0.00099 -0.00510 -0.41468 D29 -2.39259 0.00006 -0.00436 -0.00035 -0.00473 -2.39732 D30 -2.58708 0.00002 -0.00554 -0.00038 -0.00593 -2.59301 D31 1.71310 0.00005 -0.00580 0.00026 -0.00556 1.70754 D32 1.73346 -0.00015 -0.00783 -0.00149 -0.00930 1.72416 D33 -0.24954 -0.00012 -0.00809 -0.00085 -0.00893 -0.25848 D34 0.01393 -0.00001 -0.00041 -0.00032 -0.00073 0.01320 D35 -3.13340 -0.00001 -0.00069 -0.00026 -0.00095 -3.13435 D36 -3.12558 0.00000 -0.00062 0.00012 -0.00051 -3.12609 D37 0.01028 -0.00001 -0.00090 0.00017 -0.00073 0.00954 D38 -0.00392 0.00000 -0.00043 0.00003 -0.00039 -0.00431 D39 3.13625 0.00000 -0.00070 0.00024 -0.00045 3.13580 D40 -3.13643 -0.00001 -0.00060 -0.00023 -0.00083 -3.13726 D41 0.00373 -0.00001 -0.00087 -0.00002 -0.00089 0.00285 D42 -0.01212 0.00001 0.00088 0.00028 0.00115 -0.01097 D43 3.13521 0.00002 0.00115 0.00022 0.00137 3.13659 D44 3.13090 0.00001 0.00115 0.00006 0.00121 3.13211 D45 -0.00495 0.00001 0.00142 0.00001 0.00143 -0.00352 D46 -0.47188 0.00000 0.00455 0.00022 0.00477 -0.46711 D47 1.42700 0.00002 0.00522 -0.00026 0.00498 1.43197 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.015514 0.001800 NO RMS Displacement 0.002874 0.001200 NO Predicted change in Energy=-2.063954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.575751 -1.108148 -0.139523 2 6 0 -2.810433 0.182766 -0.071442 3 6 0 -3.518225 1.399471 -0.016849 4 6 0 -4.996935 1.417439 -0.134788 5 1 0 -0.865081 -0.759530 -0.054733 6 1 0 -2.968698 -1.993406 0.138455 7 6 0 -1.410855 0.182592 -0.014752 8 6 0 -2.806219 2.604127 0.112751 9 1 0 -5.437528 2.365442 0.226172 10 6 0 -1.411583 2.595641 0.165913 11 6 0 -0.711531 1.385972 0.095679 12 1 0 -3.342589 3.549770 0.163962 13 1 0 -0.866594 3.533954 0.260989 14 1 0 0.376268 1.382687 0.132680 15 1 0 -4.030143 -1.280954 -1.133995 16 1 0 -5.292160 1.358352 -1.206293 17 16 0 -5.823890 0.048685 0.778221 18 8 0 -4.597988 -1.095673 0.864284 19 8 0 -6.853922 -0.405799 -0.159091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502267 0.000000 3 C 2.511277 1.408660 0.000000 4 C 2.897995 2.511817 1.483515 0.000000 5 H 2.734310 2.161618 3.420803 4.670955 0.000000 6 H 1.108813 2.191992 3.440598 3.977721 2.446421 7 C 2.523559 1.400725 2.433476 3.794632 1.089523 8 C 3.799579 2.428360 1.405327 2.503746 3.887191 9 H 3.958002 3.428452 2.162380 1.105950 5.545415 10 C 4.300577 2.799122 2.429437 3.785939 3.406540 11 C 3.805221 2.425082 2.808981 4.291713 2.156242 12 H 4.673614 3.416917 2.165023 2.715318 4.975534 13 H 5.389717 3.888377 3.415312 4.657896 4.305076 14 H 4.679402 3.411237 3.897398 5.379968 2.482975 15 H 1.106937 2.181557 2.948687 3.035527 3.384421 16 H 3.188680 2.971340 2.136191 1.113001 5.040887 17 S 2.689729 3.133820 2.787983 1.841447 5.092819 18 O 1.432744 2.388586 2.857976 2.733685 3.859039 19 O 3.352623 4.087040 3.795538 2.602534 6.000186 6 7 8 9 10 6 H 0.000000 7 C 2.680544 0.000000 8 C 4.600474 2.797701 0.000000 9 H 5.010226 4.586608 2.644546 0.000000 10 C 4.846102 2.419802 1.395675 4.032972 0.000000 11 C 4.064090 1.396199 2.423203 4.828192 1.399394 12 H 5.555829 3.886055 1.088373 2.407338 2.153869 13 H 5.914859 3.406447 2.156084 4.718058 1.089258 14 H 4.752561 2.157724 3.408891 5.897014 2.160733 15 H 1.803714 3.202397 4.259838 4.138477 4.855369 16 H 4.294310 4.226903 3.077618 1.757077 4.297990 17 S 3.568130 4.485712 4.009921 2.412757 5.131311 18 O 1.996832 3.544642 4.178966 3.618194 4.926124 19 O 4.207611 5.476679 5.051480 3.135981 6.223610 11 12 13 14 15 11 C 0.000000 12 H 3.407220 0.000000 13 H 2.159907 2.477946 0.000000 14 H 1.088433 4.304314 2.487793 0.000000 15 H 4.431454 5.049091 5.927678 5.302444 0.000000 16 H 4.762148 3.237397 5.145075 5.824475 2.926405 17 S 5.328265 4.334947 6.081892 6.374813 2.939734 18 O 4.674812 4.862779 5.976680 5.605420 2.085641 19 O 6.403461 5.299090 7.179569 7.453822 3.112886 16 17 18 19 16 H 0.000000 17 S 2.436444 0.000000 18 O 3.285027 1.679224 0.000000 19 O 2.578364 1.464949 2.571470 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426760 1.614545 -0.371739 2 6 0 -0.779310 0.731257 -0.223404 3 6 0 -0.605338 -0.665319 -0.163159 4 6 0 0.737513 -1.266678 -0.352728 5 1 0 -2.192593 2.364878 -0.142737 6 1 0 0.234163 2.670570 -0.093920 7 6 0 -2.060113 1.284354 -0.098263 8 6 0 -1.724985 -1.489703 0.041109 9 1 0 0.789825 -2.307501 0.017511 10 6 0 -2.998189 -0.930958 0.162212 11 6 0 -3.168736 0.455923 0.086207 12 1 0 -1.601866 -2.569625 0.097372 13 1 0 -3.861824 -1.576928 0.314988 14 1 0 -4.163390 0.888623 0.176318 15 1 0 0.853867 1.582853 -1.392466 16 1 0 0.969366 -1.340905 -1.438778 17 16 0 2.087773 -0.325197 0.472703 18 8 0 1.418130 1.210941 0.580650 19 8 0 3.157179 -0.324608 -0.528519 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255829 0.6885595 0.5673214 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1023970038 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 0.000041 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677032229E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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 0.000059769 -0.000025452 0.000048203 2 6 -0.000044366 0.000042651 -0.000012917 3 6 0.000031277 -0.000060386 0.000008140 4 6 -0.000108513 0.000027418 -0.000051042 5 1 -0.000006779 0.000007026 0.000001219 6 1 -0.000007210 0.000007797 -0.000007286 7 6 0.000066107 0.000006013 0.000015135 8 6 0.000054043 0.000053862 0.000010724 9 1 0.000044108 -0.000015929 0.000024304 10 6 -0.000060671 0.000033587 0.000002989 11 6 -0.000002759 -0.000060437 -0.000007519 12 1 -0.000002886 -0.000002016 -0.000004226 13 1 0.000002409 -0.000000442 -0.000001148 14 1 0.000000957 -0.000000081 -0.000001649 15 1 -0.000027460 0.000002179 -0.000037326 16 1 0.000008262 -0.000027950 0.000014715 17 16 0.000047361 -0.000000952 0.000017346 18 8 -0.000048028 0.000014330 -0.000008195 19 8 -0.000005620 -0.000001219 -0.000011465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108513 RMS 0.000032721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046675 RMS 0.000013880 Search for a local minimum. Step number 39 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 30 31 32 33 34 35 36 37 38 39 DE= -2.31D-06 DEPred=-2.06D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 3.2656D+00 6.7293D-02 Trust test= 1.12D+00 RLast= 2.24D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00099 0.00532 0.01639 0.01906 0.01963 Eigenvalues --- 0.02015 0.02103 0.02128 0.02145 0.02183 Eigenvalues --- 0.02300 0.03972 0.04761 0.05727 0.07112 Eigenvalues --- 0.07403 0.08786 0.11005 0.11376 0.12009 Eigenvalues --- 0.13135 0.13938 0.15973 0.15998 0.16081 Eigenvalues --- 0.16218 0.17776 0.20273 0.21982 0.22267 Eigenvalues --- 0.22896 0.24495 0.25579 0.33166 0.33646 Eigenvalues --- 0.33664 0.33702 0.33855 0.35605 0.37244 Eigenvalues --- 0.37578 0.38382 0.39930 0.40477 0.42396 Eigenvalues --- 0.44561 0.47873 0.48464 0.50811 0.54107 Eigenvalues --- 0.64658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-3.82759115D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19957 -0.19162 -0.06708 0.27716 -0.21804 Iteration 1 RMS(Cart)= 0.00078760 RMS(Int)= 0.00001211 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83887 0.00001 -0.00006 0.00009 0.00003 2.83891 R2 2.09535 -0.00001 0.00000 -0.00003 -0.00003 2.09532 R3 2.09181 0.00004 0.00003 0.00008 0.00012 2.09192 R4 2.70749 0.00002 -0.00010 0.00012 0.00003 2.70753 R5 2.66198 -0.00002 -0.00010 0.00001 -0.00009 2.66189 R6 2.64699 0.00004 0.00005 0.00004 0.00009 2.64708 R7 2.80344 0.00004 0.00003 0.00006 0.00008 2.80352 R8 2.65568 0.00005 0.00003 0.00009 0.00011 2.65579 R9 2.08994 -0.00002 -0.00012 -0.00001 -0.00013 2.08981 R10 2.10327 -0.00001 0.00001 -0.00003 -0.00002 2.10325 R11 3.47983 -0.00002 0.00009 -0.00006 0.00002 3.47985 R12 2.05890 -0.00001 -0.00001 -0.00002 -0.00004 2.05886 R13 2.63843 -0.00003 -0.00003 -0.00006 -0.00009 2.63835 R14 2.63744 -0.00004 -0.00003 -0.00007 -0.00010 2.63734 R15 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R16 2.64447 0.00005 0.00006 0.00005 0.00011 2.64459 R17 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R18 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R19 3.17327 -0.00003 0.00006 -0.00018 -0.00012 3.17316 R20 2.76835 0.00001 -0.00007 0.00005 -0.00001 2.76834 A1 1.97772 0.00001 0.00000 0.00006 0.00008 1.97780 A2 1.96491 -0.00001 -0.00002 -0.00009 -0.00011 1.96480 A3 1.90101 0.00000 0.00003 0.00000 0.00002 1.90103 A4 1.90216 0.00000 0.00008 0.00002 0.00010 1.90225 A5 1.79458 0.00000 -0.00008 0.00011 0.00004 1.79462 A6 1.91550 -0.00001 -0.00003 -0.00009 -0.00012 1.91538 A7 2.08059 0.00000 -0.00004 -0.00001 -0.00007 2.08052 A8 2.10686 0.00000 0.00003 0.00000 0.00005 2.10691 A9 2.09507 0.00000 0.00002 0.00000 0.00002 2.09509 A10 2.10390 0.00000 -0.00013 0.00001 -0.00015 2.10375 A11 2.08220 0.00001 0.00005 0.00001 0.00006 2.08226 A12 2.09666 -0.00001 0.00008 -0.00002 0.00009 2.09674 A13 1.96225 -0.00003 -0.00004 -0.00014 -0.00017 1.96208 A14 1.91802 0.00001 -0.00010 0.00011 0.00003 1.91804 A15 1.98145 -0.00001 -0.00020 -0.00007 -0.00032 1.98113 A16 1.82766 0.00002 0.00029 0.00014 0.00042 1.82808 A17 1.87174 0.00001 0.00014 0.00001 0.00017 1.87191 A18 1.89520 -0.00001 -0.00005 -0.00004 -0.00007 1.89513 A19 2.09340 0.00000 0.00003 -0.00002 0.00002 2.09342 A20 2.09851 -0.00001 -0.00005 -0.00002 -0.00007 2.09844 A21 2.09127 0.00001 0.00001 0.00004 0.00006 2.09132 A22 2.09968 -0.00001 -0.00004 -0.00003 -0.00008 2.09960 A23 2.09376 0.00000 -0.00001 0.00000 -0.00001 2.09375 A24 2.08972 0.00001 0.00005 0.00003 0.00009 2.08980 A25 2.09812 0.00000 0.00001 0.00001 0.00002 2.09815 A26 2.09214 0.00000 0.00001 0.00002 0.00003 2.09217 A27 2.09292 0.00000 -0.00002 -0.00003 -0.00005 2.09287 A28 2.09260 0.00001 0.00002 0.00003 0.00005 2.09266 A29 2.09517 0.00000 0.00000 -0.00001 0.00000 2.09517 A30 2.09539 0.00000 -0.00002 -0.00003 -0.00005 2.09535 A31 1.77635 0.00001 0.00000 0.00006 0.00000 1.77635 A32 1.80197 -0.00002 0.00001 -0.00010 -0.00008 1.80190 A33 1.91206 0.00000 -0.00006 0.00009 0.00005 1.91210 A34 2.08391 0.00001 0.00019 0.00012 0.00028 2.08419 D1 -2.82533 0.00000 -0.00041 -0.00010 -0.00051 -2.82584 D2 0.27700 0.00000 -0.00030 -0.00026 -0.00056 0.27645 D3 1.28917 -0.00001 -0.00051 -0.00010 -0.00061 1.28855 D4 -1.89168 -0.00001 -0.00039 -0.00027 -0.00066 -1.89234 D5 -0.83954 0.00001 -0.00048 0.00007 -0.00041 -0.83995 D6 2.26279 0.00001 -0.00037 -0.00009 -0.00045 2.26234 D7 1.10448 -0.00001 -0.00052 -0.00028 -0.00082 1.10366 D8 -3.07609 0.00000 -0.00054 -0.00015 -0.00070 -3.07679 D9 -1.05390 0.00000 -0.00050 -0.00011 -0.00062 -1.05452 D10 -0.08524 0.00001 0.00019 0.00003 0.00022 -0.08502 D11 3.08771 0.00000 0.00016 0.00001 0.00017 3.08788 D12 3.09534 0.00000 0.00007 0.00019 0.00027 3.09561 D13 -0.01489 0.00000 0.00004 0.00017 0.00021 -0.01468 D14 0.03707 0.00000 -0.00014 0.00007 -0.00007 0.03699 D15 -3.10222 0.00000 -0.00013 -0.00005 -0.00018 -3.10240 D16 3.13908 0.00000 -0.00003 -0.00010 -0.00012 3.13896 D17 -0.00021 0.00000 -0.00001 -0.00022 -0.00023 -0.00044 D18 2.83641 -0.00001 0.00087 -0.00003 0.00083 2.83724 D19 -1.41855 0.00001 0.00113 0.00013 0.00127 -1.41727 D20 0.70764 0.00000 0.00087 0.00012 0.00097 0.70862 D21 -0.33680 -0.00001 0.00091 -0.00001 0.00088 -0.33591 D22 1.69143 0.00001 0.00117 0.00015 0.00133 1.69276 D23 -2.46557 0.00000 0.00090 0.00014 0.00103 -2.46454 D24 0.01716 0.00000 -0.00002 -0.00005 -0.00007 0.01710 D25 -3.13310 0.00000 -0.00001 -0.00016 -0.00017 -3.13326 D26 -3.09320 0.00000 -0.00005 -0.00006 -0.00012 -3.09332 D27 0.03972 0.00000 -0.00004 -0.00018 -0.00022 0.03950 D28 -0.41468 -0.00001 -0.00150 -0.00028 -0.00178 -0.41646 D29 -2.39732 -0.00001 -0.00144 -0.00037 -0.00180 -2.39912 D30 -2.59301 0.00002 -0.00142 -0.00006 -0.00147 -2.59448 D31 1.70754 0.00002 -0.00136 -0.00015 -0.00150 1.70604 D32 1.72416 -0.00001 -0.00179 -0.00021 -0.00201 1.72215 D33 -0.25848 -0.00001 -0.00173 -0.00030 -0.00204 -0.26051 D34 0.01320 0.00000 -0.00004 0.00013 0.00009 0.01330 D35 -3.13435 0.00000 -0.00003 0.00013 0.00010 -3.13425 D36 -3.12609 0.00000 -0.00002 0.00001 -0.00001 -3.12610 D37 0.00954 0.00000 -0.00001 0.00000 0.00000 0.00954 D38 -0.00431 0.00000 -0.00002 -0.00004 -0.00006 -0.00437 D39 3.13580 0.00000 -0.00002 -0.00008 -0.00010 3.13570 D40 -3.13726 0.00000 -0.00004 0.00007 0.00004 -3.13722 D41 0.00285 0.00000 -0.00003 0.00003 0.00000 0.00285 D42 -0.01097 0.00000 0.00005 0.00000 0.00005 -0.01091 D43 3.13659 0.00000 0.00004 0.00000 0.00004 3.13663 D44 3.13211 0.00000 0.00005 0.00004 0.00009 3.13220 D45 -0.00352 0.00000 0.00004 0.00004 0.00008 -0.00344 D46 -0.46711 0.00002 0.00138 0.00036 0.00174 -0.46537 D47 1.43197 0.00000 0.00137 0.00031 0.00167 1.43365 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004551 0.001800 NO RMS Displacement 0.000788 0.001200 YES Predicted change in Energy=-5.706343D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.575725 -1.108073 -0.140152 2 6 0 -2.810343 0.182802 -0.071649 3 6 0 -3.518140 1.399449 -0.017094 4 6 0 -4.996881 1.417176 -0.135220 5 1 0 -0.864957 -0.759495 -0.054321 6 1 0 -2.968741 -1.993503 0.137364 7 6 0 -1.410737 0.182607 -0.014480 8 6 0 -2.806222 2.604205 0.112702 9 1 0 -5.437413 2.365427 0.224948 10 6 0 -1.411651 2.595707 0.166162 11 6 0 -0.711538 1.385992 0.096119 12 1 0 -3.342673 3.549808 0.163726 13 1 0 -0.866644 3.534002 0.261290 14 1 0 0.376250 1.382770 0.133401 15 1 0 -4.030328 -1.280312 -1.134694 16 1 0 -5.292011 1.356741 -1.206665 17 16 0 -5.823301 0.049008 0.779174 18 8 0 -4.597935 -1.095946 0.863713 19 8 0 -6.854865 -0.404978 -0.156683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502285 0.000000 3 C 2.511200 1.408610 0.000000 4 C 2.897687 2.511707 1.483558 0.000000 5 H 2.734435 2.161654 3.420790 4.670892 0.000000 6 H 1.108797 2.192049 3.440613 3.977485 2.446512 7 C 2.523652 1.400773 2.433487 3.794624 1.089504 8 C 3.799615 2.428414 1.405385 2.503895 3.887271 9 H 3.957825 3.428311 2.162245 1.105879 5.545311 10 C 4.300585 2.799108 2.429384 3.785980 3.406591 11 C 3.805226 2.425035 2.808916 4.291696 2.156219 12 H 4.673597 3.416944 2.165069 2.715491 4.975612 13 H 5.389725 3.888362 3.415295 4.658007 4.305082 14 H 4.679448 3.411208 3.897332 5.379951 2.482968 15 H 1.106998 2.181543 2.948303 3.034735 3.384971 16 H 3.187224 2.970702 2.136241 1.112991 5.040353 17 S 2.689905 3.133642 2.787741 1.841458 5.092500 18 O 1.432761 2.388636 2.858107 2.733644 3.858899 19 O 3.353711 4.087894 3.795943 2.602462 6.001263 6 7 8 9 10 6 H 0.000000 7 C 2.680650 0.000000 8 C 4.600645 2.797801 0.000000 9 H 5.010218 4.586518 2.644386 0.000000 10 C 4.846256 2.419852 1.395621 4.032771 0.000000 11 C 4.064191 1.396154 2.423224 4.828020 1.399455 12 H 5.555971 3.886152 1.088370 2.407164 2.153872 13 H 5.915021 3.406455 2.156053 4.717925 1.089257 14 H 4.752704 2.157679 3.408879 5.896835 2.160759 15 H 1.803813 3.202697 4.259566 4.137623 4.855226 16 H 4.292800 4.226605 3.078318 1.757300 4.298475 17 S 3.568232 4.485360 4.009486 2.412856 5.130703 18 O 1.996863 3.544595 4.179158 3.618542 4.926183 19 O 4.208544 5.477592 5.051659 3.135276 6.223899 11 12 13 14 15 11 C 0.000000 12 H 3.407278 0.000000 13 H 2.159928 2.478001 0.000000 14 H 1.088432 4.304342 2.487759 0.000000 15 H 4.431528 5.048645 5.927503 5.302640 0.000000 16 H 4.762230 3.238431 5.145798 5.824572 2.924221 17 S 5.327683 4.334500 6.081269 6.374195 2.940193 18 O 4.674750 4.862992 5.976777 5.605345 2.085617 19 O 6.404057 5.298913 7.179767 7.454476 3.114599 16 17 18 19 16 H 0.000000 17 S 2.436389 0.000000 18 O 3.283882 1.679163 0.000000 19 O 2.578493 1.464942 2.571455 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426540 1.614636 -0.372488 2 6 0 -0.779450 0.731290 -0.223667 3 6 0 -0.605324 -0.665229 -0.163677 4 6 0 0.737662 -1.266239 -0.353728 5 1 0 -2.192857 2.364799 -0.141942 6 1 0 0.233997 2.670733 -0.094968 7 6 0 -2.060272 1.284295 -0.097776 8 6 0 -1.724815 -1.489861 0.040845 9 1 0 0.789921 -2.307320 0.015580 10 6 0 -2.997967 -0.931255 0.162511 11 6 0 -3.168672 0.455691 0.086913 12 1 0 -1.601515 -2.569778 0.096750 13 1 0 -3.861530 -1.577296 0.315384 14 1 0 -4.163348 0.888234 0.177517 15 1 0 0.853459 1.582514 -1.393347 16 1 0 0.969803 -1.339022 -1.439805 17 16 0 2.087327 -0.325065 0.473052 18 8 0 1.418205 1.211321 0.579741 19 8 0 3.157875 -0.325295 -0.526940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255407 0.6885715 0.5673178 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1011647469 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000013 -0.000021 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) = -0.789677833437E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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 0.000030233 -0.000003544 0.000020365 2 6 -0.000023106 0.000013017 0.000001163 3 6 0.000012918 -0.000026945 0.000000418 4 6 -0.000031982 0.000000116 -0.000041819 5 1 -0.000004741 -0.000000649 0.000001557 6 1 -0.000008914 0.000008967 -0.000006361 7 6 0.000030036 0.000010250 0.000002108 8 6 0.000021199 0.000015775 -0.000000232 9 1 0.000009889 0.000002442 0.000015086 10 6 -0.000027879 0.000014479 0.000000666 11 6 -0.000001303 -0.000029548 -0.000001001 12 1 -0.000002892 -0.000003332 -0.000000397 13 1 0.000003939 0.000000521 0.000001226 14 1 0.000003040 0.000002502 -0.000000612 15 1 -0.000010330 -0.000001406 -0.000013197 16 1 0.000000487 -0.000004105 0.000020146 17 16 0.000016035 0.000010280 0.000007609 18 8 -0.000010035 -0.000004400 0.000001845 19 8 -0.000006595 -0.000004420 -0.000008568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041819 RMS 0.000014068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019519 RMS 0.000005860 Search for a local minimum. Step number 40 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 30 31 32 33 34 35 36 37 38 39 40 DE= -8.01D-08 DEPred=-5.71D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 6.01D-03 DXMaxT set to 1.94D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00108 0.00544 0.01546 0.01893 0.01958 Eigenvalues --- 0.02013 0.02085 0.02141 0.02156 0.02183 Eigenvalues --- 0.02297 0.03888 0.04837 0.05055 0.07026 Eigenvalues --- 0.07424 0.08692 0.10478 0.11064 0.11438 Eigenvalues --- 0.12988 0.13757 0.15930 0.15995 0.16064 Eigenvalues --- 0.16199 0.17752 0.20324 0.21677 0.22009 Eigenvalues --- 0.22584 0.24283 0.25117 0.33226 0.33413 Eigenvalues --- 0.33658 0.33705 0.33891 0.34905 0.36182 Eigenvalues --- 0.37451 0.38364 0.39116 0.40240 0.41892 Eigenvalues --- 0.43478 0.47848 0.48478 0.50628 0.54200 Eigenvalues --- 0.64242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-8.08985039D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.36009 -0.35589 -0.02196 -0.00014 0.01790 Iteration 1 RMS(Cart)= 0.00038746 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83891 0.00000 0.00000 -0.00001 -0.00002 2.83889 R2 2.09532 -0.00001 -0.00002 -0.00004 -0.00005 2.09527 R3 2.09192 0.00002 0.00007 0.00001 0.00009 2.09201 R4 2.70753 0.00001 0.00001 0.00000 0.00001 2.70753 R5 2.66189 -0.00001 -0.00007 -0.00003 -0.00009 2.66179 R6 2.64708 0.00002 0.00006 0.00003 0.00009 2.64717 R7 2.80352 0.00001 0.00006 0.00001 0.00008 2.80360 R8 2.65579 0.00001 0.00007 0.00001 0.00008 2.65587 R9 2.08981 0.00000 -0.00003 0.00002 -0.00001 2.08980 R10 2.10325 -0.00002 0.00000 -0.00006 -0.00006 2.10319 R11 3.47985 -0.00001 -0.00002 0.00000 -0.00002 3.47984 R12 2.05886 0.00000 -0.00001 0.00000 -0.00001 2.05885 R13 2.63835 -0.00001 -0.00004 -0.00002 -0.00007 2.63828 R14 2.63734 -0.00001 -0.00005 -0.00002 -0.00007 2.63727 R15 2.05672 0.00000 0.00000 -0.00001 -0.00001 2.05672 R16 2.64459 0.00002 0.00006 0.00002 0.00008 2.64466 R17 2.05840 0.00000 0.00000 0.00001 0.00001 2.05840 R18 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R19 3.17316 0.00000 -0.00011 0.00007 -0.00003 3.17312 R20 2.76834 0.00001 0.00001 0.00002 0.00003 2.76837 A1 1.97780 0.00000 0.00002 0.00002 0.00004 1.97784 A2 1.96480 0.00000 -0.00004 -0.00001 -0.00005 1.96475 A3 1.90103 0.00000 0.00003 0.00001 0.00005 1.90108 A4 1.90225 0.00000 0.00004 -0.00002 0.00002 1.90227 A5 1.79462 0.00000 0.00001 0.00001 0.00001 1.79463 A6 1.91538 0.00000 -0.00006 -0.00001 -0.00007 1.91531 A7 2.08052 0.00000 0.00008 0.00000 0.00008 2.08060 A8 2.10691 0.00000 -0.00008 0.00000 -0.00009 2.10681 A9 2.09509 0.00000 0.00001 0.00001 0.00001 2.09510 A10 2.10375 0.00001 0.00012 0.00003 0.00016 2.10391 A11 2.08226 0.00000 0.00000 -0.00001 -0.00001 2.08226 A12 2.09674 -0.00001 -0.00012 -0.00002 -0.00015 2.09659 A13 1.96208 -0.00001 -0.00021 -0.00001 -0.00023 1.96185 A14 1.91804 0.00001 -0.00001 0.00005 0.00004 1.91808 A15 1.98113 -0.00001 0.00011 -0.00004 0.00009 1.98122 A16 1.82808 0.00001 0.00020 0.00003 0.00024 1.82832 A17 1.87191 0.00000 0.00001 -0.00004 -0.00004 1.87186 A18 1.89513 0.00000 -0.00010 0.00002 -0.00008 1.89505 A19 2.09342 0.00000 0.00000 -0.00004 -0.00004 2.09338 A20 2.09844 0.00000 -0.00001 0.00000 -0.00001 2.09843 A21 2.09132 0.00001 0.00001 0.00004 0.00005 2.09137 A22 2.09960 0.00000 0.00000 0.00001 0.00001 2.09961 A23 2.09375 0.00000 -0.00002 -0.00003 -0.00005 2.09370 A24 2.08980 0.00000 0.00002 0.00003 0.00005 2.08985 A25 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A26 2.09217 0.00000 0.00001 0.00003 0.00004 2.09221 A27 2.09287 0.00000 -0.00001 -0.00003 -0.00004 2.09283 A28 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09265 A29 2.09517 0.00000 0.00000 0.00003 0.00003 2.09520 A30 2.09535 0.00000 -0.00001 -0.00002 -0.00003 2.09532 A31 1.77635 0.00000 0.00004 0.00003 0.00010 1.77645 A32 1.80190 0.00000 -0.00006 0.00004 -0.00003 1.80187 A33 1.91210 0.00000 -0.00001 -0.00003 -0.00005 1.91206 A34 2.08419 0.00000 -0.00001 -0.00004 -0.00003 2.08416 D1 -2.82584 0.00000 0.00020 -0.00011 0.00010 -2.82574 D2 0.27645 0.00000 0.00026 -0.00012 0.00014 0.27659 D3 1.28855 0.00000 0.00016 -0.00009 0.00007 1.28863 D4 -1.89234 0.00000 0.00022 -0.00010 0.00012 -1.89222 D5 -0.83995 0.00000 0.00024 -0.00008 0.00016 -0.83978 D6 2.26234 0.00000 0.00030 -0.00009 0.00021 2.26255 D7 1.10366 0.00000 0.00006 -0.00003 0.00004 1.10370 D8 -3.07679 0.00000 0.00010 0.00001 0.00011 -3.07667 D9 -1.05452 0.00000 0.00013 -0.00002 0.00011 -1.05441 D10 -0.08502 0.00000 0.00013 0.00007 0.00019 -0.08482 D11 3.08788 0.00000 0.00012 -0.00002 0.00010 3.08798 D12 3.09561 0.00000 0.00007 0.00008 0.00015 3.09576 D13 -0.01468 0.00000 0.00006 -0.00001 0.00006 -0.01463 D14 0.03699 0.00000 -0.00009 -0.00003 -0.00012 0.03688 D15 -3.10240 0.00000 -0.00013 0.00006 -0.00007 -3.10247 D16 3.13896 0.00000 -0.00003 -0.00004 -0.00007 3.13889 D17 -0.00044 0.00000 -0.00007 0.00005 -0.00002 -0.00046 D18 2.83724 -0.00001 -0.00076 -0.00012 -0.00088 2.83637 D19 -1.41727 0.00000 -0.00064 -0.00006 -0.00070 -1.41797 D20 0.70862 0.00000 -0.00069 -0.00003 -0.00071 0.70791 D21 -0.33591 0.00000 -0.00074 -0.00004 -0.00078 -0.33669 D22 1.69276 0.00000 -0.00063 0.00003 -0.00060 1.69216 D23 -2.46454 0.00000 -0.00067 0.00006 -0.00061 -2.46515 D24 0.01710 0.00000 -0.00002 -0.00004 -0.00006 0.01704 D25 -3.13326 0.00000 -0.00006 0.00005 0.00000 -3.13326 D26 -3.09332 0.00000 -0.00003 -0.00012 -0.00016 -3.09348 D27 0.03950 0.00000 -0.00007 -0.00003 -0.00010 0.03940 D28 -0.41646 0.00000 0.00081 -0.00002 0.00079 -0.41568 D29 -2.39912 0.00000 0.00082 -0.00001 0.00081 -2.39831 D30 -2.59448 0.00001 0.00100 0.00005 0.00105 -2.59343 D31 1.70604 0.00001 0.00101 0.00006 0.00108 1.70712 D32 1.72215 0.00000 0.00081 0.00003 0.00084 1.72298 D33 -0.26051 0.00000 0.00082 0.00004 0.00086 -0.25965 D34 0.01330 0.00000 0.00003 -0.00004 -0.00002 0.01328 D35 -3.13425 0.00000 0.00004 -0.00004 0.00000 -3.13425 D36 -3.12610 0.00000 -0.00001 0.00005 0.00003 -3.12606 D37 0.00954 0.00000 0.00000 0.00005 0.00005 0.00959 D38 -0.00437 0.00000 -0.00002 0.00004 0.00002 -0.00435 D39 3.13570 0.00000 -0.00003 0.00007 0.00004 3.13574 D40 -3.13722 0.00000 0.00002 -0.00005 -0.00003 -3.13725 D41 0.00285 0.00000 0.00001 -0.00002 -0.00001 0.00284 D42 -0.01091 0.00000 0.00002 0.00000 0.00001 -0.01090 D43 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D44 3.13220 0.00000 0.00003 -0.00003 -0.00001 3.13219 D45 -0.00344 0.00000 0.00001 -0.00003 -0.00002 -0.00346 D46 -0.46537 0.00001 -0.00053 0.00007 -0.00047 -0.46584 D47 1.43365 0.00000 -0.00059 0.00011 -0.00047 1.43317 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002023 0.001800 NO RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-1.543465D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.575663 -1.108140 -0.139964 2 6 0 -2.810392 0.182793 -0.071544 3 6 0 -3.518167 1.399400 -0.017081 4 6 0 -4.996968 1.417328 -0.134956 5 1 0 -0.865011 -0.759542 -0.054124 6 1 0 -2.968689 -1.993495 0.137701 7 6 0 -1.410736 0.182589 -0.014416 8 6 0 -2.806215 2.604205 0.112517 9 1 0 -5.437130 2.365436 0.226018 10 6 0 -1.411680 2.595712 0.165936 11 6 0 -0.711551 1.385953 0.096024 12 1 0 -3.342707 3.549786 0.163462 13 1 0 -0.866630 3.533998 0.260948 14 1 0 0.376243 1.382767 0.133279 15 1 0 -4.030175 -1.280480 -1.134581 16 1 0 -5.292315 1.357502 -1.206342 17 16 0 -5.823512 0.048795 0.778762 18 8 0 -4.598048 -1.095995 0.863726 19 8 0 -6.854511 -0.405225 -0.157728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502274 0.000000 3 C 2.511207 1.408561 0.000000 4 C 2.897951 2.511815 1.483600 0.000000 5 H 2.734324 2.161667 3.420766 4.671014 0.000000 6 H 1.108769 2.192047 3.440584 3.977684 2.446406 7 C 2.523618 1.400821 2.433495 3.794755 1.089497 8 C 3.799645 2.428401 1.405428 2.503861 3.887266 9 H 3.957870 3.428152 2.162115 1.105872 5.545110 10 C 4.300572 2.799102 2.429392 3.785950 3.406612 11 C 3.805171 2.425038 2.808927 4.291753 2.156210 12 H 4.673607 3.416903 2.165073 2.715329 4.975603 13 H 5.389716 3.888359 3.415327 4.657975 4.305085 14 H 4.679406 3.411236 3.897347 5.380014 2.483006 15 H 1.107043 2.181533 2.948341 3.035146 3.384823 16 H 3.188016 2.971137 2.136282 1.112959 5.040883 17 S 2.689866 3.133667 2.787852 1.841450 5.092528 18 O 1.432764 2.388670 2.858139 2.733733 3.858914 19 O 3.353393 4.087553 3.795740 2.602438 6.000866 6 7 8 9 10 6 H 0.000000 7 C 2.680615 0.000000 8 C 4.600639 2.797802 0.000000 9 H 5.010118 4.586336 2.644165 0.000000 10 C 4.846225 2.419854 1.395583 4.032478 0.000000 11 C 4.064121 1.396117 2.423227 4.827772 1.399495 12 H 5.555944 3.886151 1.088367 2.406907 2.153864 13 H 5.914983 3.406439 2.156047 4.717651 1.089260 14 H 4.752656 2.157670 3.408868 5.896571 2.160781 15 H 1.803841 3.202623 4.259591 4.138050 4.855175 16 H 4.293585 4.227028 3.078044 1.757430 4.298330 17 S 3.568182 4.485490 4.009749 2.412808 5.130946 18 O 1.996855 3.544695 4.179290 3.618320 4.926313 19 O 4.208264 5.477293 5.051575 3.135729 6.223728 11 12 13 14 15 11 C 0.000000 12 H 3.407302 0.000000 13 H 2.159942 2.478046 0.000000 14 H 1.088436 4.304356 2.487736 0.000000 15 H 4.431424 5.048663 5.927455 5.302535 0.000000 16 H 4.762391 3.237815 5.145558 5.824756 2.925252 17 S 5.327877 4.334734 6.081567 6.374409 2.940053 18 O 4.674858 4.863078 5.976928 5.605479 2.085604 19 O 6.403801 5.298872 7.179658 7.454221 3.114031 16 17 18 19 16 H 0.000000 17 S 2.436293 0.000000 18 O 3.284332 1.679144 0.000000 19 O 2.578227 1.464960 2.571411 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426579 1.614626 -0.372268 2 6 0 -0.779386 0.731249 -0.223538 3 6 0 -0.605335 -0.665227 -0.163502 4 6 0 0.737628 -1.266520 -0.353149 5 1 0 -2.192702 2.364862 -0.141971 6 1 0 0.234053 2.670686 -0.094707 7 6 0 -2.060235 1.284350 -0.097826 8 6 0 -1.724940 -1.489826 0.040822 9 1 0 0.789579 -2.307283 0.017076 10 6 0 -2.998046 -0.931172 0.162306 11 6 0 -3.168675 0.455824 0.086700 12 1 0 -1.601649 -2.569740 0.096753 13 1 0 -3.861691 -1.577136 0.315062 14 1 0 -4.163359 0.888388 0.177169 15 1 0 0.853521 1.582522 -1.393167 16 1 0 0.969805 -1.340056 -1.439135 17 16 0 2.087494 -0.325052 0.472947 18 8 0 1.418303 1.211266 0.579885 19 8 0 3.157571 -0.325171 -0.527574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254920 0.6885687 0.5673108 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008642957 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000007 0.000012 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) = -0.789678032708E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 0.000004416 0.000000894 -0.000002185 2 6 -0.000002232 -0.000000572 0.000000916 3 6 -0.000003545 -0.000006374 0.000000852 4 6 0.000006551 -0.000011854 -0.000018941 5 1 -0.000002029 -0.000002087 -0.000000719 6 1 -0.000001974 0.000001106 -0.000003909 7 6 0.000006711 0.000009385 0.000003928 8 6 0.000008485 0.000003140 0.000002141 9 1 -0.000005615 0.000006301 0.000005072 10 6 -0.000008453 0.000004248 -0.000000582 11 6 -0.000001113 -0.000010376 -0.000000992 12 1 -0.000001009 -0.000000074 -0.000001356 13 1 0.000002006 -0.000000411 0.000000201 14 1 0.000000487 0.000002330 -0.000000108 15 1 0.000000067 -0.000001612 0.000000589 16 1 -0.000000087 0.000004044 0.000008189 17 16 0.000002890 0.000004030 0.000004493 18 8 -0.000003642 -0.000000599 0.000004023 19 8 -0.000001914 -0.000001519 -0.000001612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018941 RMS 0.000004904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009293 RMS 0.000002067 Search for a local minimum. Step number 41 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 30 31 32 33 34 35 36 37 38 39 40 41 DE= -1.99D-08 DEPred=-1.54D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.02D-03 DXMaxT set to 1.94D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00108 0.00568 0.01432 0.01870 0.01941 Eigenvalues --- 0.02001 0.02069 0.02147 0.02167 0.02189 Eigenvalues --- 0.02298 0.03795 0.04516 0.05162 0.06987 Eigenvalues --- 0.07382 0.08738 0.10237 0.11121 0.11572 Eigenvalues --- 0.12914 0.13760 0.15776 0.15992 0.16020 Eigenvalues --- 0.16198 0.17763 0.20369 0.21900 0.22008 Eigenvalues --- 0.22623 0.24219 0.25070 0.31819 0.33530 Eigenvalues --- 0.33658 0.33705 0.33910 0.34205 0.36794 Eigenvalues --- 0.37461 0.38119 0.39001 0.40187 0.42029 Eigenvalues --- 0.43316 0.47852 0.48481 0.50558 0.53924 Eigenvalues --- 0.63996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-9.78361645D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.03270 0.04460 -0.08644 0.00957 -0.00042 Iteration 1 RMS(Cart)= 0.00009052 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83889 0.00000 0.00000 -0.00001 -0.00001 2.83888 R2 2.09527 0.00000 0.00000 -0.00001 -0.00002 2.09525 R3 2.09201 0.00000 0.00002 0.00000 0.00001 2.09202 R4 2.70753 0.00000 0.00001 0.00001 0.00002 2.70755 R5 2.66179 0.00000 -0.00001 -0.00001 -0.00002 2.66178 R6 2.64717 0.00000 0.00001 0.00001 0.00001 2.64718 R7 2.80360 0.00000 0.00001 0.00000 0.00000 2.80360 R8 2.65587 0.00000 0.00001 0.00001 0.00002 2.65589 R9 2.08980 0.00001 0.00000 0.00002 0.00002 2.08982 R10 2.10319 -0.00001 -0.00001 -0.00003 -0.00003 2.10315 R11 3.47984 0.00000 0.00000 0.00001 0.00001 3.47985 R12 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R13 2.63828 -0.00001 -0.00001 -0.00001 -0.00002 2.63826 R14 2.63727 0.00000 -0.00001 -0.00001 -0.00002 2.63725 R15 2.05672 0.00000 0.00000 0.00000 0.00000 2.05671 R16 2.64466 0.00000 0.00001 0.00001 0.00002 2.64468 R17 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R18 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R19 3.17312 0.00000 -0.00001 0.00002 0.00000 3.17312 R20 2.76837 0.00000 0.00000 0.00000 0.00000 2.76837 A1 1.97784 0.00000 0.00001 0.00002 0.00003 1.97787 A2 1.96475 0.00000 0.00000 0.00001 0.00001 1.96476 A3 1.90108 0.00000 0.00001 -0.00004 -0.00003 1.90105 A4 1.90227 0.00000 0.00000 -0.00002 -0.00002 1.90225 A5 1.79463 0.00000 0.00000 0.00002 0.00002 1.79465 A6 1.91531 0.00000 -0.00002 0.00001 -0.00001 1.91530 A7 2.08060 0.00000 0.00000 -0.00002 -0.00002 2.08058 A8 2.10681 0.00000 0.00000 0.00002 0.00002 2.10683 A9 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A10 2.10391 0.00000 -0.00001 -0.00001 -0.00001 2.10390 A11 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A12 2.09659 0.00000 0.00000 0.00001 0.00001 2.09660 A13 1.96185 0.00000 -0.00003 0.00001 -0.00002 1.96183 A14 1.91808 0.00000 0.00002 0.00002 0.00005 1.91813 A15 1.98122 0.00000 -0.00001 -0.00003 -0.00004 1.98118 A16 1.82832 0.00000 0.00002 0.00000 0.00002 1.82833 A17 1.87186 0.00000 0.00001 -0.00003 -0.00003 1.87184 A18 1.89505 0.00000 -0.00001 0.00003 0.00003 1.89507 A19 2.09338 0.00000 0.00000 -0.00002 -0.00002 2.09336 A20 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A21 2.09137 0.00000 0.00000 0.00002 0.00002 2.09140 A22 2.09961 0.00000 -0.00001 0.00000 -0.00001 2.09960 A23 2.09370 0.00000 0.00000 -0.00001 -0.00001 2.09369 A24 2.08985 0.00000 0.00000 0.00001 0.00001 2.08986 A25 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A26 2.09221 0.00000 0.00000 0.00002 0.00002 2.09223 A27 2.09283 0.00000 0.00000 -0.00002 -0.00002 2.09281 A28 2.09265 0.00000 0.00000 0.00000 0.00000 2.09266 A29 2.09520 0.00000 0.00000 0.00002 0.00002 2.09522 A30 2.09532 0.00000 0.00000 -0.00002 -0.00002 2.09530 A31 1.77645 0.00000 0.00000 -0.00001 -0.00001 1.77644 A32 1.80187 0.00000 -0.00001 0.00001 0.00000 1.80187 A33 1.91206 0.00000 0.00001 -0.00002 -0.00001 1.91205 A34 2.08416 0.00000 0.00002 -0.00004 -0.00002 2.08414 D1 -2.82574 0.00000 -0.00002 -0.00013 -0.00015 -2.82589 D2 0.27659 0.00000 -0.00002 -0.00013 -0.00016 0.27643 D3 1.28863 0.00000 -0.00002 -0.00013 -0.00015 1.28848 D4 -1.89222 0.00000 -0.00003 -0.00013 -0.00016 -1.89238 D5 -0.83978 0.00000 0.00000 -0.00012 -0.00013 -0.83991 D6 2.26255 0.00000 -0.00001 -0.00013 -0.00014 2.26241 D7 1.10370 0.00000 -0.00005 0.00008 0.00003 1.10373 D8 -3.07667 0.00000 -0.00003 0.00010 0.00006 -3.07661 D9 -1.05441 0.00000 -0.00004 0.00008 0.00004 -1.05436 D10 -0.08482 0.00000 0.00001 0.00003 0.00004 -0.08478 D11 3.08798 0.00000 0.00000 0.00002 0.00002 3.08800 D12 3.09576 0.00000 0.00002 0.00004 0.00005 3.09581 D13 -0.01463 0.00000 0.00001 0.00002 0.00003 -0.01460 D14 0.03688 0.00000 0.00000 0.00000 0.00000 0.03688 D15 -3.10247 0.00000 -0.00001 -0.00002 -0.00003 -3.10249 D16 3.13889 0.00000 -0.00001 0.00000 -0.00001 3.13888 D17 -0.00046 0.00000 -0.00001 -0.00002 -0.00004 -0.00050 D18 2.83637 0.00000 0.00001 0.00001 0.00002 2.83639 D19 -1.41797 0.00000 0.00003 0.00003 0.00006 -1.41791 D20 0.70791 0.00000 0.00003 0.00007 0.00010 0.70801 D21 -0.33669 0.00000 0.00002 0.00002 0.00005 -0.33665 D22 1.69216 0.00000 0.00004 0.00004 0.00008 1.69224 D23 -2.46515 0.00000 0.00004 0.00008 0.00013 -2.46502 D24 0.01704 0.00000 0.00000 -0.00001 -0.00001 0.01703 D25 -3.13326 0.00000 -0.00001 -0.00003 -0.00004 -3.13330 D26 -3.09348 0.00000 -0.00001 -0.00002 -0.00003 -3.09351 D27 0.03940 0.00000 -0.00002 -0.00004 -0.00006 0.03934 D28 -0.41568 0.00000 -0.00007 -0.00008 -0.00015 -0.41583 D29 -2.39831 0.00000 -0.00008 -0.00006 -0.00014 -2.39845 D30 -2.59343 0.00000 -0.00003 -0.00005 -0.00008 -2.59351 D31 1.70712 0.00000 -0.00004 -0.00003 -0.00007 1.70706 D32 1.72298 0.00000 -0.00005 -0.00005 -0.00010 1.72289 D33 -0.25965 0.00000 -0.00006 -0.00003 -0.00009 -0.25973 D34 0.01328 0.00000 0.00001 0.00001 0.00002 0.01330 D35 -3.13425 0.00000 0.00002 0.00001 0.00003 -3.13422 D36 -3.12606 0.00000 0.00000 -0.00001 -0.00001 -3.12608 D37 0.00959 0.00000 0.00001 -0.00001 0.00000 0.00959 D38 -0.00435 0.00000 0.00000 -0.00001 -0.00001 -0.00436 D39 3.13574 0.00000 0.00000 -0.00001 -0.00001 3.13573 D40 -3.13725 0.00000 0.00001 0.00001 0.00002 -3.13723 D41 0.00284 0.00000 0.00001 0.00002 0.00002 0.00286 D42 -0.01090 0.00000 -0.00001 0.00001 0.00001 -0.01089 D43 3.13663 0.00000 -0.00001 0.00000 -0.00001 3.13663 D44 3.13219 0.00000 0.00000 0.00001 0.00000 3.13219 D45 -0.00346 0.00000 -0.00001 0.00000 -0.00001 -0.00347 D46 -0.46584 0.00000 0.00008 0.00002 0.00010 -0.46574 D47 1.43317 0.00000 0.00008 0.00002 0.00010 1.43327 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000474 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.866270D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1088 -DE/DX = 0.0 ! ! R3 R(1,15) 1.107 -DE/DX = 0.0 ! ! R4 R(1,18) 1.4328 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4086 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4836 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1059 -DE/DX = 0.0 ! ! R10 R(4,16) 1.113 -DE/DX = 0.0 ! ! R11 R(4,17) 1.8414 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3961 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3956 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0884 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3995 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0893 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0884 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6791 -DE/DX = 0.0 ! ! R20 R(17,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.322 -DE/DX = 0.0 ! ! A2 A(2,1,15) 112.5717 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.9239 -DE/DX = 0.0 ! ! A4 A(6,1,15) 108.9923 -DE/DX = 0.0 ! ! A5 A(6,1,18) 102.8248 -DE/DX = 0.0 ! ! A6 A(15,1,18) 109.739 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.2096 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7116 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.0405 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5454 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.3045 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.1259 -DE/DX = 0.0 ! ! A13 A(3,4,9) 112.4056 -DE/DX = 0.0 ! ! A14 A(3,4,16) 109.898 -DE/DX = 0.0 ! ! A15 A(3,4,17) 113.5156 -DE/DX = 0.0 ! ! A16 A(9,4,16) 104.7549 -DE/DX = 0.0 ! ! A17 A(9,4,17) 107.2499 -DE/DX = 0.0 ! ! A18 A(16,4,17) 108.5782 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.9418 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.2313 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.8268 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.2985 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.96 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.7396 -DE/DX = 0.0 ! ! A25 A(8,10,11) 120.2149 -DE/DX = 0.0 ! ! A26 A(8,10,13) 119.8748 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.9102 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.9002 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.0461 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0528 -DE/DX = 0.0 ! ! A31 A(4,17,18) 101.783 -DE/DX = 0.0 ! ! A32 A(4,17,19) 103.2395 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.5528 -DE/DX = 0.0 ! ! A34 A(1,18,17) 119.4136 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -161.9032 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 15.8475 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 73.8329 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -108.4163 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -48.1161 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) 129.6346 -DE/DX = 0.0 ! ! D7 D(2,1,18,17) 63.2371 -DE/DX = 0.0 ! ! D8 D(6,1,18,17) -176.2804 -DE/DX = 0.0 ! ! D9 D(15,1,18,17) -60.4131 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -4.86 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 176.928 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 177.3738 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -0.8381 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) 2.1128 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) -177.7584 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) 179.8449 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) -0.0263 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 162.5118 -DE/DX = 0.0 ! ! D19 D(2,3,4,16) -81.2439 -DE/DX = 0.0 ! ! D20 D(2,3,4,17) 40.5601 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) -19.291 -DE/DX = 0.0 ! ! D22 D(8,3,4,16) 96.9534 -DE/DX = 0.0 ! ! D23 D(8,3,4,17) -141.2427 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) 0.9762 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) -179.5228 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) -177.2433 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) 2.2576 -DE/DX = 0.0 ! ! D28 D(3,4,17,18) -23.8164 -DE/DX = 0.0 ! ! D29 D(3,4,17,19) -137.413 -DE/DX = 0.0 ! ! D30 D(9,4,17,18) -148.5927 -DE/DX = 0.0 ! ! D31 D(9,4,17,19) 97.8108 -DE/DX = 0.0 ! ! D32 D(16,4,17,18) 98.7198 -DE/DX = 0.0 ! ! D33 D(16,4,17,19) -14.8768 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) 0.761 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) -179.5794 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) -179.1103 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) 0.5493 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) -0.2493 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) 179.6646 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) -179.7514 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) 0.1626 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) -0.6246 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) 179.7158 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) 179.4615 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) -0.1981 -DE/DX = 0.0 ! ! D46 D(4,17,18,1) -26.6906 -DE/DX = 0.0 ! ! D47 D(19,17,18,1) 82.1148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.575663 -1.108140 -0.139964 2 6 0 -2.810392 0.182793 -0.071544 3 6 0 -3.518167 1.399400 -0.017081 4 6 0 -4.996968 1.417328 -0.134956 5 1 0 -0.865011 -0.759542 -0.054124 6 1 0 -2.968689 -1.993495 0.137701 7 6 0 -1.410736 0.182589 -0.014416 8 6 0 -2.806215 2.604205 0.112517 9 1 0 -5.437130 2.365436 0.226018 10 6 0 -1.411680 2.595712 0.165936 11 6 0 -0.711551 1.385953 0.096024 12 1 0 -3.342707 3.549786 0.163462 13 1 0 -0.866630 3.533998 0.260948 14 1 0 0.376243 1.382767 0.133279 15 1 0 -4.030175 -1.280480 -1.134581 16 1 0 -5.292315 1.357502 -1.206342 17 16 0 -5.823512 0.048795 0.778762 18 8 0 -4.598048 -1.095995 0.863726 19 8 0 -6.854511 -0.405225 -0.157728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502274 0.000000 3 C 2.511207 1.408561 0.000000 4 C 2.897951 2.511815 1.483600 0.000000 5 H 2.734324 2.161667 3.420766 4.671014 0.000000 6 H 1.108769 2.192047 3.440584 3.977684 2.446406 7 C 2.523618 1.400821 2.433495 3.794755 1.089497 8 C 3.799645 2.428401 1.405428 2.503861 3.887266 9 H 3.957870 3.428152 2.162115 1.105872 5.545110 10 C 4.300572 2.799102 2.429392 3.785950 3.406612 11 C 3.805171 2.425038 2.808927 4.291753 2.156210 12 H 4.673607 3.416903 2.165073 2.715329 4.975603 13 H 5.389716 3.888359 3.415327 4.657975 4.305085 14 H 4.679406 3.411236 3.897347 5.380014 2.483006 15 H 1.107043 2.181533 2.948341 3.035146 3.384823 16 H 3.188016 2.971137 2.136282 1.112959 5.040883 17 S 2.689866 3.133667 2.787852 1.841450 5.092528 18 O 1.432764 2.388670 2.858139 2.733733 3.858914 19 O 3.353393 4.087553 3.795740 2.602438 6.000866 6 7 8 9 10 6 H 0.000000 7 C 2.680615 0.000000 8 C 4.600639 2.797802 0.000000 9 H 5.010118 4.586336 2.644165 0.000000 10 C 4.846225 2.419854 1.395583 4.032478 0.000000 11 C 4.064121 1.396117 2.423227 4.827772 1.399495 12 H 5.555944 3.886151 1.088367 2.406907 2.153864 13 H 5.914983 3.406439 2.156047 4.717651 1.089260 14 H 4.752656 2.157670 3.408868 5.896571 2.160781 15 H 1.803841 3.202623 4.259591 4.138050 4.855175 16 H 4.293585 4.227028 3.078044 1.757430 4.298330 17 S 3.568182 4.485490 4.009749 2.412808 5.130946 18 O 1.996855 3.544695 4.179290 3.618320 4.926313 19 O 4.208264 5.477293 5.051575 3.135729 6.223728 11 12 13 14 15 11 C 0.000000 12 H 3.407302 0.000000 13 H 2.159942 2.478046 0.000000 14 H 1.088436 4.304356 2.487736 0.000000 15 H 4.431424 5.048663 5.927455 5.302535 0.000000 16 H 4.762391 3.237815 5.145558 5.824756 2.925252 17 S 5.327877 4.334734 6.081567 6.374409 2.940053 18 O 4.674858 4.863078 5.976928 5.605479 2.085604 19 O 6.403801 5.298872 7.179658 7.454221 3.114031 16 17 18 19 16 H 0.000000 17 S 2.436293 0.000000 18 O 3.284332 1.679144 0.000000 19 O 2.578227 1.464960 2.571411 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426579 1.614626 -0.372268 2 6 0 -0.779386 0.731249 -0.223538 3 6 0 -0.605335 -0.665227 -0.163502 4 6 0 0.737628 -1.266520 -0.353149 5 1 0 -2.192702 2.364862 -0.141971 6 1 0 0.234053 2.670686 -0.094707 7 6 0 -2.060235 1.284350 -0.097826 8 6 0 -1.724940 -1.489826 0.040822 9 1 0 0.789579 -2.307283 0.017076 10 6 0 -2.998046 -0.931172 0.162306 11 6 0 -3.168675 0.455824 0.086700 12 1 0 -1.601649 -2.569740 0.096753 13 1 0 -3.861691 -1.577136 0.315062 14 1 0 -4.163359 0.888388 0.177169 15 1 0 0.853521 1.582522 -1.393167 16 1 0 0.969805 -1.340056 -1.439135 17 16 0 2.087494 -0.325052 0.472947 18 8 0 1.418303 1.211266 0.579885 19 8 0 3.157571 -0.325171 -0.527574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254920 0.6885687 0.5673108 ********************************************************************** 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 -- -1.16076 -1.11125 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13385 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16076 -1.11125 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.16108 0.18114 0.35700 -0.09943 -0.26651 2 1PX 0.04583 -0.04943 0.10913 -0.02859 0.18795 3 1PY -0.07157 -0.05001 -0.06430 -0.03239 0.00293 4 1PZ 0.03865 0.02532 0.10941 -0.04076 0.06856 5 2 C 1S 0.13606 0.38619 0.06604 -0.01071 -0.39830 6 1PX 0.04637 -0.06546 0.14801 0.11089 -0.00914 7 1PY -0.02672 -0.06332 0.06625 -0.16875 -0.10192 8 1PZ 0.00315 0.01561 -0.00182 -0.01143 0.01945 9 3 C 1S 0.15794 0.36640 -0.05450 0.40560 -0.04528 10 1PX 0.04853 -0.09680 0.08981 0.10181 -0.07738 11 1PY 0.02177 0.06031 0.05205 -0.11166 -0.16547 12 1PZ -0.00247 0.00853 -0.00770 -0.01289 0.02785 13 4 C 1S 0.23188 0.08731 -0.01226 0.44146 -0.02785 14 1PX 0.04994 -0.09981 -0.01379 -0.11242 0.00170 15 1PY 0.07260 0.02399 0.02893 0.01408 -0.02587 16 1PZ 0.02520 0.00378 0.00258 0.01310 0.01613 17 5 H 1S 0.01368 0.09940 -0.02196 -0.12625 -0.12386 18 6 H 1S 0.04341 0.06849 0.13034 -0.06315 -0.12687 19 7 C 1S 0.04606 0.33291 -0.11002 -0.30108 -0.25338 20 1PX 0.02293 0.03504 0.06220 0.06710 -0.15214 21 1PY -0.01832 -0.11932 0.06337 0.03182 -0.03080 22 1PZ -0.00044 0.00344 -0.00727 -0.01174 0.02352 23 8 C 1S 0.05806 0.32380 -0.18363 0.18945 0.29215 24 1PX 0.02541 -0.00043 0.03878 0.16876 -0.10618 25 1PY 0.02355 0.12509 -0.04905 -0.00471 0.00591 26 1PZ -0.00426 -0.00908 0.00017 -0.02321 0.01415 27 9 H 1S 0.07886 0.03202 -0.02007 0.19530 0.00352 28 10 C 1S 0.02878 0.30695 -0.21955 -0.15100 0.36054 29 1PX 0.01697 0.09889 -0.04657 0.06041 0.04431 30 1PY 0.00711 0.06949 -0.03946 -0.11449 -0.02415 31 1PZ -0.00254 -0.01733 0.00894 -0.00022 -0.00382 32 11 C 1S 0.02683 0.30638 -0.20262 -0.33283 0.12037 33 1PX 0.01671 0.11472 -0.04471 -0.04997 -0.05323 34 1PY -0.00480 -0.04467 0.04223 -0.01897 -0.15163 35 1PZ -0.00145 -0.01055 0.00319 0.00641 0.01722 36 12 H 1S 0.01994 0.09407 -0.05956 0.10091 0.12471 37 13 H 1S 0.00603 0.08675 -0.07203 -0.05849 0.15378 38 14 H 1S 0.00538 0.08615 -0.06563 -0.13328 0.04947 39 15 H 1S 0.07071 0.06275 0.13006 -0.02909 -0.11223 40 16 H 1S 0.09759 0.02877 -0.01009 0.17638 -0.02083 41 17 S 1S 0.57419 -0.15240 -0.08840 0.02186 0.06609 42 1PX 0.05119 -0.11356 -0.18563 -0.14058 -0.07115 43 1PY 0.06731 0.00455 0.12774 -0.09944 0.12193 44 1PZ -0.23578 0.07902 0.09889 0.00698 0.05454 45 1D 0 -0.00363 -0.00592 -0.01744 -0.00589 -0.01521 46 1D+1 -0.04778 0.02847 0.03677 0.02840 0.00842 47 1D-1 0.00690 -0.00252 -0.00420 0.00691 0.00313 48 1D+2 0.02412 -0.01125 -0.02689 -0.00096 -0.02387 49 1D-2 -0.00737 0.00014 -0.01541 0.01637 -0.01551 50 18 O 1S 0.32448 0.07917 0.59713 -0.20635 0.41893 51 1PX -0.00069 -0.07352 -0.13745 0.01272 0.07841 52 1PY -0.12125 0.02227 -0.00706 -0.02892 -0.08757 53 1PZ -0.09593 -0.03308 -0.14161 0.03828 0.01341 54 19 O 1S 0.47030 -0.24416 -0.33616 -0.18700 -0.13304 55 1PX -0.21760 0.08180 0.08825 0.02087 0.01675 56 1PY 0.00874 0.00107 0.02105 -0.02019 0.02143 57 1PZ 0.16654 -0.07856 -0.09285 -0.04593 -0.01481 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 1 1 C 1S 0.31057 0.33305 -0.01347 0.07125 0.21297 2 1PX 0.00171 0.02235 -0.18109 -0.04604 0.06376 3 1PY 0.03846 0.07003 -0.11172 0.11507 0.06734 4 1PZ -0.00345 -0.05452 -0.10449 -0.03118 -0.19300 5 2 C 1S 0.05677 -0.17346 0.25408 -0.09602 -0.17861 6 1PX 0.13362 0.18469 0.06769 -0.15520 0.13895 7 1PY 0.02206 0.13587 -0.00421 0.31348 -0.07397 8 1PZ -0.01781 -0.03736 -0.02035 0.00033 -0.03972 9 3 C 1S 0.03802 -0.19599 -0.10116 -0.27451 0.12798 10 1PX -0.16201 0.19739 0.00124 -0.07480 -0.12841 11 1PY -0.00851 -0.07623 0.25822 -0.21603 -0.11419 12 1PZ 0.01760 -0.03066 0.00461 0.03356 0.04564 13 4 C 1S -0.28668 0.31368 -0.14192 0.07446 -0.24167 14 1PX -0.05839 0.08873 0.15002 0.15342 -0.05038 15 1PY -0.01344 -0.04470 0.14045 -0.10896 0.12971 16 1PZ -0.02106 -0.02319 0.06149 0.02969 0.11072 17 5 H 1S -0.12457 -0.03935 -0.11001 0.23385 -0.02780 18 6 H 1S 0.15128 0.17105 -0.06169 0.10110 0.10231 19 7 C 1S -0.28705 -0.14613 -0.15193 0.30062 -0.08860 20 1PX 0.13718 -0.12516 0.20322 0.07309 -0.25778 21 1PY 0.02350 0.02717 -0.04595 0.17447 -0.01066 22 1PZ -0.01763 0.01252 -0.02569 -0.01942 0.02298 23 8 C 1S 0.32381 -0.12602 -0.09546 0.30204 0.15642 24 1PX -0.07454 -0.14317 -0.21461 -0.09918 0.21976 25 1PY -0.00019 -0.05844 0.04704 -0.17916 0.00723 26 1PZ 0.00821 0.01999 0.03028 0.02775 -0.02225 27 9 H 1S -0.12406 0.16190 -0.12586 0.10702 -0.16385 28 10 C 1S 0.17636 0.28050 0.23756 -0.01774 -0.21939 29 1PX 0.10662 -0.14616 -0.04371 0.16229 0.08419 30 1PY -0.16705 0.07092 -0.06230 -0.24045 0.11834 31 1PZ -0.00227 0.01264 0.01122 -0.00254 -0.01727 32 11 C 1S -0.28157 0.24812 -0.14405 -0.21353 0.20146 33 1PX -0.03766 -0.12613 -0.02550 0.12819 -0.07098 34 1PY -0.14868 -0.12472 -0.20585 0.14114 0.16124 35 1PZ 0.01416 0.02346 0.01597 -0.02448 -0.00486 36 12 H 1S 0.14143 -0.02962 -0.08503 0.23686 0.07996 37 13 H 1S 0.08699 0.16957 0.14884 0.00052 -0.18705 38 14 H 1S -0.13970 0.15051 -0.09798 -0.13267 0.17187 39 15 H 1S 0.13598 0.17823 0.01077 0.03743 0.21804 40 16 H 1S -0.11917 0.16347 -0.08569 0.03905 -0.18522 41 17 S 1S -0.20952 0.00602 0.35368 0.19685 0.25820 42 1PX 0.19607 -0.07568 -0.12614 -0.06249 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28 10 C 1S 1.10525 29 1PX 1.02441 30 1PY 1.00302 31 1PZ 0.97848 32 11 C 1S 1.10530 33 1PX 1.05163 34 1PY 0.99162 35 1PZ 1.01818 36 12 H 1S 0.84641 37 13 H 1S 0.85413 38 14 H 1S 0.84914 39 15 H 1S 0.86160 40 16 H 1S 0.79084 41 17 S 1S 1.83800 42 1PX 0.77487 43 1PY 0.76269 44 1PZ 1.04885 45 1D 0 0.08568 46 1D+1 0.07035 47 1D-1 0.03365 48 1D+2 0.06081 49 1D-2 0.10476 50 18 O 1S 1.86896 51 1PX 1.59190 52 1PY 1.50869 53 1PZ 1.58924 54 19 O 1S 1.88506 55 1PX 1.49445 56 1PY 1.70007 57 1PZ 1.62401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.020729 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100455 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904288 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.611936 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851095 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845414 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.125098 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.207570 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.811364 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.111163 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.166731 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849141 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861597 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.790840 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779654 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558796 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.703593 Mulliken charges: 1 1 C -0.020729 2 C -0.100455 3 C 0.095712 4 C -0.611936 5 H 0.148905 6 H 0.154586 7 C -0.125098 8 C -0.207570 9 H 0.188636 10 C -0.111163 11 C -0.166731 12 H 0.153590 13 H 0.145875 14 H 0.150859 15 H 0.138403 16 H 0.209160 17 S 1.220346 18 O -0.558796 19 O -0.703593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272260 2 C -0.100455 3 C 0.095712 4 C -0.214141 7 C 0.023807 8 C -0.053980 10 C 0.034712 11 C -0.015872 17 S 1.220346 18 O -0.558796 19 O -0.703593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9705 Y= -0.9223 Z= 0.8330 Tot= 4.1605 N-N= 3.411008642957D+02 E-N=-6.104192955430D+02 KE=-3.436850826490D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160761 -0.937677 2 O -1.111252 -1.081559 3 O -1.070999 -0.934242 4 O -1.003806 -0.991754 5 O -0.982879 -0.937134 6 O -0.916734 -0.877248 7 O -0.870005 -0.845266 8 O -0.806937 -0.725393 9 O -0.787871 -0.763329 10 O -0.716395 -0.688449 11 O -0.653324 -0.584967 12 O -0.620930 -0.557315 13 O -0.609317 -0.553368 14 O -0.586251 -0.580611 15 O -0.563394 -0.506718 16 O -0.544225 -0.499006 17 O -0.535610 -0.487251 18 O -0.528067 -0.496007 19 O -0.518423 -0.443244 20 O -0.494420 -0.437648 21 O -0.475214 -0.434423 22 O -0.468358 -0.425737 23 O -0.454668 -0.354935 24 O -0.449176 -0.417588 25 O -0.406905 -0.288822 26 O -0.399294 -0.284463 27 O -0.365651 -0.389262 28 O -0.358148 -0.384328 29 O -0.326919 -0.276508 30 V -0.004159 -0.254692 31 V -0.001277 -0.276131 32 V 0.010791 -0.144365 33 V 0.030060 -0.154864 34 V 0.044747 -0.118405 35 V 0.083891 -0.235330 36 V 0.111886 -0.148600 37 V 0.123872 -0.198463 38 V 0.133846 -0.196882 39 V 0.157425 -0.230067 40 V 0.164694 -0.216534 41 V 0.169261 -0.171507 42 V 0.174057 -0.205553 43 V 0.176355 -0.223969 44 V 0.182996 -0.226138 45 V 0.190645 -0.240630 46 V 0.195710 -0.245617 47 V 0.199527 -0.257218 48 V 0.204696 -0.250308 49 V 0.207687 -0.124582 50 V 0.209736 -0.209555 51 V 0.213657 -0.151546 52 V 0.215527 -0.228909 53 V 0.218251 -0.228650 54 V 0.221878 -0.191962 55 V 0.229604 -0.122927 56 V 0.233622 -0.106220 57 V 0.265494 -0.030356 Total kinetic energy from orbitals=-3.436850826490D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H8O2S1|FD915|07-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.5756630231,-1.1081396424,-0.13 9963606|C,-2.8103918286,0.1827930084,-0.0715436486|C,-3.5181668272,1.3 993996822,-0.0170812923|C,-4.996968314,1.4173278444,-0.1349555755|H,-0 .8650106435,-0.7595416567,-0.054124112|H,-2.9686891677,-1.9934950324,0 .1377008684|C,-1.4107364846,0.1825887781,-0.0144159536|C,-2.8062147739 ,2.6042053065,0.1125166361|H,-5.4371296775,2.3654364335,0.2260181526|C ,-1.411680122,2.5957123831,0.1659361533|C,-0.7115505409,1.38595271,0.0 960241716|H,-3.3427074706,3.5497859843,0.1634623157|H,-0.8666296966,3. 5339984104,0.2609478383|H,0.3762432499,1.3827670808,0.1332786541|H,-4. 0301746457,-1.2804804666,-1.134580548|H,-5.2923152562,1.3575018371,-1. 2063420386|S,-5.8235120345,0.0487951253,0.7787622297|O,-4.598048039,-1 .0959952185,0.8637261944|O,-6.8545108942,-0.4052252475,-0.1577278096|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=4.030e-009|RMSF= 4.904e-006|Dipole=1.306236,0.9587284,0.2321876|PG=C01 [X(C8H8O2S1)]||@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 12:47:29 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.5756630231,-1.1081396424,-0.139963606 C,0,-2.8103918286,0.1827930084,-0.0715436486 C,0,-3.5181668272,1.3993996822,-0.0170812923 C,0,-4.996968314,1.4173278444,-0.1349555755 H,0,-0.8650106435,-0.7595416567,-0.054124112 H,0,-2.9686891677,-1.9934950324,0.1377008684 C,0,-1.4107364846,0.1825887781,-0.0144159536 C,0,-2.8062147739,2.6042053065,0.1125166361 H,0,-5.4371296775,2.3654364335,0.2260181526 C,0,-1.411680122,2.5957123831,0.1659361533 C,0,-0.7115505409,1.38595271,0.0960241716 H,0,-3.3427074706,3.5497859843,0.1634623157 H,0,-0.8666296966,3.5339984104,0.2609478383 H,0,0.3762432499,1.3827670808,0.1332786541 H,0,-4.0301746457,-1.2804804666,-1.134580548 H,0,-5.2923152562,1.3575018371,-1.2063420386 S,0,-5.8235120345,0.0487951253,0.7787622297 O,0,-4.598048039,-1.0959952185,0.8637261944 O,0,-6.8545108942,-0.4052252475,-0.1577278096 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1088 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.107 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.4328 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4086 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1059 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.113 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.8414 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3961 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3956 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0884 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3995 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0893 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0884 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.322 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 112.5717 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 108.9239 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 108.9923 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 102.8248 calculate D2E/DX2 analytically ! ! A6 A(15,1,18) 109.739 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.2096 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.7116 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.0405 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5454 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.3045 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.1259 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 112.4056 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 109.898 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 113.5156 calculate D2E/DX2 analytically ! ! A16 A(9,4,16) 104.7549 calculate D2E/DX2 analytically ! ! A17 A(9,4,17) 107.2499 calculate D2E/DX2 analytically ! ! A18 A(16,4,17) 108.5782 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.9418 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.2313 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.8268 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.2985 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.96 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.7396 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 120.2149 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 119.8748 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 119.9102 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 119.9002 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 120.0461 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 120.0528 calculate D2E/DX2 analytically ! ! A31 A(4,17,18) 101.783 calculate D2E/DX2 analytically ! ! A32 A(4,17,19) 103.2395 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 109.5528 calculate D2E/DX2 analytically ! ! A34 A(1,18,17) 119.4136 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -161.9032 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 15.8475 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 73.8329 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -108.4163 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) -48.1161 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) 129.6346 calculate D2E/DX2 analytically ! ! D7 D(2,1,18,17) 63.2371 calculate D2E/DX2 analytically ! ! D8 D(6,1,18,17) -176.2804 calculate D2E/DX2 analytically ! ! D9 D(15,1,18,17) -60.4131 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -4.86 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 176.928 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) 177.3738 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -0.8381 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) 2.1128 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) -177.7584 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) 179.8449 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) -0.0263 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 162.5118 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,16) -81.2439 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,17) 40.5601 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,9) -19.291 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,16) 96.9534 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,17) -141.2427 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,10) 0.9762 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,12) -179.5228 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,10) -177.2433 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,12) 2.2576 calculate D2E/DX2 analytically ! ! D28 D(3,4,17,18) -23.8164 calculate D2E/DX2 analytically ! ! D29 D(3,4,17,19) -137.413 calculate D2E/DX2 analytically ! ! D30 D(9,4,17,18) -148.5927 calculate D2E/DX2 analytically ! ! D31 D(9,4,17,19) 97.8108 calculate D2E/DX2 analytically ! ! D32 D(16,4,17,18) 98.7198 calculate D2E/DX2 analytically ! ! D33 D(16,4,17,19) -14.8768 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) 0.761 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) -179.5794 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) -179.1103 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) 0.5493 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) -0.2493 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) 179.6646 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) -179.7514 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) 0.1626 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) -0.6246 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) 179.7158 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) 179.4615 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) -0.1981 calculate D2E/DX2 analytically ! ! D46 D(4,17,18,1) -26.6906 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,1) 82.1148 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 -3.575663 -1.108140 -0.139964 2 6 0 -2.810392 0.182793 -0.071544 3 6 0 -3.518167 1.399400 -0.017081 4 6 0 -4.996968 1.417328 -0.134956 5 1 0 -0.865011 -0.759542 -0.054124 6 1 0 -2.968689 -1.993495 0.137701 7 6 0 -1.410736 0.182589 -0.014416 8 6 0 -2.806215 2.604205 0.112517 9 1 0 -5.437130 2.365436 0.226018 10 6 0 -1.411680 2.595712 0.165936 11 6 0 -0.711551 1.385953 0.096024 12 1 0 -3.342707 3.549786 0.163462 13 1 0 -0.866630 3.533998 0.260948 14 1 0 0.376243 1.382767 0.133279 15 1 0 -4.030175 -1.280480 -1.134581 16 1 0 -5.292315 1.357502 -1.206342 17 16 0 -5.823512 0.048795 0.778762 18 8 0 -4.598048 -1.095995 0.863726 19 8 0 -6.854511 -0.405225 -0.157728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502274 0.000000 3 C 2.511207 1.408561 0.000000 4 C 2.897951 2.511815 1.483600 0.000000 5 H 2.734324 2.161667 3.420766 4.671014 0.000000 6 H 1.108769 2.192047 3.440584 3.977684 2.446406 7 C 2.523618 1.400821 2.433495 3.794755 1.089497 8 C 3.799645 2.428401 1.405428 2.503861 3.887266 9 H 3.957870 3.428152 2.162115 1.105872 5.545110 10 C 4.300572 2.799102 2.429392 3.785950 3.406612 11 C 3.805171 2.425038 2.808927 4.291753 2.156210 12 H 4.673607 3.416903 2.165073 2.715329 4.975603 13 H 5.389716 3.888359 3.415327 4.657975 4.305085 14 H 4.679406 3.411236 3.897347 5.380014 2.483006 15 H 1.107043 2.181533 2.948341 3.035146 3.384823 16 H 3.188016 2.971137 2.136282 1.112959 5.040883 17 S 2.689866 3.133667 2.787852 1.841450 5.092528 18 O 1.432764 2.388670 2.858139 2.733733 3.858914 19 O 3.353393 4.087553 3.795740 2.602438 6.000866 6 7 8 9 10 6 H 0.000000 7 C 2.680615 0.000000 8 C 4.600639 2.797802 0.000000 9 H 5.010118 4.586336 2.644165 0.000000 10 C 4.846225 2.419854 1.395583 4.032478 0.000000 11 C 4.064121 1.396117 2.423227 4.827772 1.399495 12 H 5.555944 3.886151 1.088367 2.406907 2.153864 13 H 5.914983 3.406439 2.156047 4.717651 1.089260 14 H 4.752656 2.157670 3.408868 5.896571 2.160781 15 H 1.803841 3.202623 4.259591 4.138050 4.855175 16 H 4.293585 4.227028 3.078044 1.757430 4.298330 17 S 3.568182 4.485490 4.009749 2.412808 5.130946 18 O 1.996855 3.544695 4.179290 3.618320 4.926313 19 O 4.208264 5.477293 5.051575 3.135729 6.223728 11 12 13 14 15 11 C 0.000000 12 H 3.407302 0.000000 13 H 2.159942 2.478046 0.000000 14 H 1.088436 4.304356 2.487736 0.000000 15 H 4.431424 5.048663 5.927455 5.302535 0.000000 16 H 4.762391 3.237815 5.145558 5.824756 2.925252 17 S 5.327877 4.334734 6.081567 6.374409 2.940053 18 O 4.674858 4.863078 5.976928 5.605479 2.085604 19 O 6.403801 5.298872 7.179658 7.454221 3.114031 16 17 18 19 16 H 0.000000 17 S 2.436293 0.000000 18 O 3.284332 1.679144 0.000000 19 O 2.578227 1.464960 2.571411 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426579 1.614626 -0.372268 2 6 0 -0.779386 0.731249 -0.223538 3 6 0 -0.605335 -0.665227 -0.163502 4 6 0 0.737628 -1.266520 -0.353149 5 1 0 -2.192702 2.364862 -0.141971 6 1 0 0.234053 2.670686 -0.094707 7 6 0 -2.060235 1.284350 -0.097826 8 6 0 -1.724940 -1.489826 0.040822 9 1 0 0.789579 -2.307283 0.017076 10 6 0 -2.998046 -0.931172 0.162306 11 6 0 -3.168675 0.455824 0.086700 12 1 0 -1.601649 -2.569740 0.096753 13 1 0 -3.861691 -1.577136 0.315062 14 1 0 -4.163359 0.888388 0.177169 15 1 0 0.853521 1.582522 -1.393167 16 1 0 0.969805 -1.340056 -1.439135 17 16 0 2.087494 -0.325052 0.472947 18 8 0 1.418303 1.211266 0.579885 19 8 0 3.157571 -0.325171 -0.527574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254920 0.6885687 0.5673108 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.806118018649 3.051201123126 -0.703485494935 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 -1.472826544851 1.381860759976 -0.422424968414 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 -1.143917019516 -1.257096405512 -0.308973443504 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 1.393915436735 -2.393375942246 -0.667355287508 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.143606035474 4.468942115526 -0.268285528071 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.442296059561 5.046864892839 -0.178970394847 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 C7 Shell 7 SP 6 bf 19 - 22 -3.893280859586 2.427069574811 -0.184863692044 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 C8 Shell 8 SP 6 bf 23 - 26 -3.259664173731 -2.815363072040 0.077143200728 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 H9 Shell 9 S 6 bf 27 - 27 1.492088163208 -4.360133591104 0.032269152589 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 C10 Shell 10 SP 6 bf 28 - 31 -5.665486442818 -1.759659349536 0.306714242600 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 C11 Shell 11 SP 6 bf 32 - 35 -5.987927894829 0.861382713311 0.163839124538 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 H12 Shell 12 S 6 bf 36 - 36 -3.026677235921 -4.856104315006 0.182836402705 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 H13 Shell 13 S 6 bf 37 - 37 -7.297539198889 -2.980355929397 0.595381431095 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 H14 Shell 14 S 6 bf 38 - 38 -7.867609079330 1.678810033633 0.334801407160 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 H15 Shell 15 S 6 bf 39 - 39 1.612921783613 2.990533247940 -2.632705001156 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 40 - 40 1.832665470054 -2.532339518372 -2.719570365158 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 S17 Shell 17 SPD 6 bf 41 - 49 3.944792884227 -0.614259225164 0.893741221539 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 O18 Shell 18 SP 6 bf 50 - 53 2.680205021583 2.288961374982 1.095823436832 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 O19 Shell 19 SP 6 bf 54 - 57 5.966943829072 -0.614484593077 -0.996970779046 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008642957 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\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\fresh_DA_PM6_prod_minimisation.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) = -0.789678032712E-01 A.U. after 2 cycles NFock= 1 Conv=0.79D-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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16076 -1.11125 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13385 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16076 -1.11125 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.16108 0.18114 0.35700 -0.09943 -0.26651 2 1PX 0.04583 -0.04943 0.10913 -0.02859 0.18795 3 1PY -0.07157 -0.05001 -0.06430 -0.03239 0.00293 4 1PZ 0.03865 0.02532 0.10941 -0.04076 0.06856 5 2 C 1S 0.13606 0.38619 0.06604 -0.01071 -0.39830 6 1PX 0.04637 -0.06546 0.14801 0.11089 -0.00914 7 1PY -0.02672 -0.06332 0.06625 -0.16875 -0.10192 8 1PZ 0.00315 0.01561 -0.00182 -0.01143 0.01945 9 3 C 1S 0.15794 0.36640 -0.05450 0.40560 -0.04528 10 1PX 0.04853 -0.09680 0.08981 0.10181 -0.07738 11 1PY 0.02177 0.06031 0.05205 -0.11166 -0.16547 12 1PZ -0.00247 0.00853 -0.00770 -0.01289 0.02785 13 4 C 1S 0.23188 0.08731 -0.01226 0.44146 -0.02785 14 1PX 0.04994 -0.09981 -0.01379 -0.11242 0.00170 15 1PY 0.07260 0.02399 0.02893 0.01408 -0.02587 16 1PZ 0.02520 0.00378 0.00258 0.01310 0.01613 17 5 H 1S 0.01368 0.09940 -0.02196 -0.12625 -0.12386 18 6 H 1S 0.04341 0.06849 0.13034 -0.06315 -0.12687 19 7 C 1S 0.04606 0.33291 -0.11002 -0.30108 -0.25338 20 1PX 0.02293 0.03504 0.06220 0.06710 -0.15214 21 1PY -0.01832 -0.11932 0.06337 0.03182 -0.03080 22 1PZ -0.00044 0.00344 -0.00727 -0.01174 0.02352 23 8 C 1S 0.05806 0.32380 -0.18363 0.18945 0.29215 24 1PX 0.02541 -0.00043 0.03878 0.16876 -0.10618 25 1PY 0.02355 0.12509 -0.04905 -0.00471 0.00591 26 1PZ -0.00426 -0.00908 0.00017 -0.02321 0.01415 27 9 H 1S 0.07886 0.03202 -0.02007 0.19530 0.00352 28 10 C 1S 0.02878 0.30695 -0.21955 -0.15100 0.36054 29 1PX 0.01697 0.09889 -0.04657 0.06041 0.04431 30 1PY 0.00711 0.06949 -0.03946 -0.11449 -0.02415 31 1PZ -0.00254 -0.01733 0.00894 -0.00022 -0.00382 32 11 C 1S 0.02683 0.30638 -0.20262 -0.33283 0.12037 33 1PX 0.01671 0.11472 -0.04471 -0.04997 -0.05323 34 1PY -0.00480 -0.04467 0.04223 -0.01897 -0.15163 35 1PZ -0.00145 -0.01055 0.00319 0.00641 0.01722 36 12 H 1S 0.01994 0.09407 -0.05956 0.10091 0.12471 37 13 H 1S 0.00603 0.08675 -0.07203 -0.05849 0.15378 38 14 H 1S 0.00538 0.08615 -0.06563 -0.13328 0.04947 39 15 H 1S 0.07071 0.06275 0.13006 -0.02909 -0.11223 40 16 H 1S 0.09759 0.02877 -0.01009 0.17638 -0.02083 41 17 S 1S 0.57419 -0.15240 -0.08840 0.02186 0.06609 42 1PX 0.05119 -0.11356 -0.18563 -0.14058 -0.07115 43 1PY 0.06731 0.00455 0.12774 -0.09944 0.12193 44 1PZ -0.23578 0.07902 0.09889 0.00698 0.05454 45 1D 0 -0.00363 -0.00592 -0.01744 -0.00589 -0.01521 46 1D+1 -0.04778 0.02847 0.03677 0.02840 0.00842 47 1D-1 0.00690 -0.00252 -0.00420 0.00691 0.00313 48 1D+2 0.02412 -0.01125 -0.02689 -0.00096 -0.02387 49 1D-2 -0.00737 0.00014 -0.01541 0.01637 -0.01551 50 18 O 1S 0.32448 0.07917 0.59713 -0.20635 0.41893 51 1PX -0.00069 -0.07352 -0.13745 0.01272 0.07841 52 1PY -0.12125 0.02227 -0.00706 -0.02892 -0.08757 53 1PZ -0.09593 -0.03308 -0.14161 0.03828 0.01341 54 19 O 1S 0.47030 -0.24416 -0.33616 -0.18700 -0.13304 55 1PX -0.21760 0.08180 0.08825 0.02087 0.01675 56 1PY 0.00874 0.00107 0.02105 -0.02019 0.02143 57 1PZ 0.16654 -0.07856 -0.09285 -0.04593 -0.01481 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 1 1 C 1S 0.31057 0.33305 -0.01347 0.07125 0.21297 2 1PX 0.00171 0.02235 -0.18109 -0.04604 0.06376 3 1PY 0.03846 0.07003 -0.11172 0.11507 0.06734 4 1PZ -0.00345 -0.05452 -0.10449 -0.03118 -0.19300 5 2 C 1S 0.05677 -0.17346 0.25408 -0.09602 -0.17861 6 1PX 0.13362 0.18469 0.06769 -0.15520 0.13895 7 1PY 0.02206 0.13587 -0.00421 0.31348 -0.07397 8 1PZ -0.01781 -0.03736 -0.02035 0.00033 -0.03972 9 3 C 1S 0.03802 -0.19599 -0.10116 -0.27451 0.12798 10 1PX -0.16201 0.19739 0.00124 -0.07480 -0.12841 11 1PY -0.00851 -0.07623 0.25822 -0.21603 -0.11419 12 1PZ 0.01760 -0.03066 0.00461 0.03356 0.04564 13 4 C 1S -0.28668 0.31368 -0.14192 0.07446 -0.24167 14 1PX -0.05839 0.08873 0.15002 0.15342 -0.05038 15 1PY -0.01344 -0.04470 0.14045 -0.10896 0.12971 16 1PZ -0.02106 -0.02319 0.06149 0.02969 0.11072 17 5 H 1S -0.12457 -0.03935 -0.11001 0.23385 -0.02780 18 6 H 1S 0.15128 0.17105 -0.06169 0.10110 0.10231 19 7 C 1S -0.28705 -0.14613 -0.15193 0.30062 -0.08860 20 1PX 0.13718 -0.12516 0.20322 0.07309 -0.25778 21 1PY 0.02350 0.02717 -0.04595 0.17447 -0.01066 22 1PZ -0.01763 0.01252 -0.02569 -0.01942 0.02298 23 8 C 1S 0.32381 -0.12602 -0.09546 0.30204 0.15642 24 1PX -0.07454 -0.14317 -0.21461 -0.09918 0.21976 25 1PY -0.00019 -0.05844 0.04704 -0.17916 0.00723 26 1PZ 0.00821 0.01999 0.03028 0.02775 -0.02225 27 9 H 1S -0.12406 0.16190 -0.12586 0.10702 -0.16385 28 10 C 1S 0.17636 0.28050 0.23756 -0.01774 -0.21939 29 1PX 0.10662 -0.14616 -0.04371 0.16229 0.08419 30 1PY -0.16705 0.07092 -0.06230 -0.24045 0.11834 31 1PZ -0.00227 0.01264 0.01122 -0.00254 -0.01727 32 11 C 1S -0.28157 0.24812 -0.14405 -0.21353 0.20146 33 1PX -0.03766 -0.12613 -0.02550 0.12819 -0.07098 34 1PY -0.14868 -0.12472 -0.20585 0.14114 0.16124 35 1PZ 0.01416 0.02346 0.01597 -0.02448 -0.00486 36 12 H 1S 0.14143 -0.02962 -0.08503 0.23686 0.07996 37 13 H 1S 0.08699 0.16957 0.14884 0.00052 -0.18705 38 14 H 1S -0.13970 0.15051 -0.09798 -0.13267 0.17187 39 15 H 1S 0.13598 0.17823 0.01077 0.03743 0.21804 40 16 H 1S -0.11917 0.16347 -0.08569 0.03905 -0.18522 41 17 S 1S -0.20952 0.00602 0.35368 0.19685 0.25820 42 1PX 0.19607 -0.07568 -0.12614 -0.06249 0.00120 43 1PY -0.01404 -0.17738 0.06908 -0.03580 0.08577 44 1PZ -0.04186 -0.06669 0.04775 0.01063 0.03127 45 1D 0 0.01994 0.00822 -0.01537 -0.00484 -0.00505 46 1D+1 -0.03286 0.02206 0.01751 0.01247 -0.00231 47 1D-1 -0.01441 0.00147 0.00643 0.00708 -0.01451 48 1D+2 0.02437 0.01441 -0.01969 -0.01308 -0.00416 49 1D-2 -0.00108 0.02689 -0.01248 0.00624 -0.01045 50 18 O 1S -0.08163 -0.24100 -0.18903 -0.03714 -0.21665 51 1PX -0.12561 -0.14565 0.12043 0.04654 0.07208 52 1PY 0.17254 0.12114 -0.27939 -0.04138 -0.12830 53 1PZ -0.09063 -0.11303 0.06061 0.01224 -0.11147 54 19 O 1S 0.31409 -0.07830 -0.33254 -0.20441 -0.23219 55 1PX 0.00811 -0.01853 -0.07707 -0.05530 -0.09311 56 1PY 0.00212 -0.04314 0.02072 -0.01353 0.04741 57 1PZ 0.02553 -0.02752 0.05330 0.03204 0.10496 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56339 1 1 C 1S 0.00240 0.08376 0.02755 -0.03046 0.05797 2 1PX 0.21331 0.03267 -0.23626 0.20231 -0.06806 3 1PY 0.12239 0.17645 0.25060 0.23507 -0.01953 4 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1.83800 42 1PX 0.00000 0.77487 43 1PY 0.00000 0.00000 0.76269 44 1PZ 0.00000 0.00000 0.00000 1.04885 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.08568 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.07035 47 1D-1 0.00000 0.03365 48 1D+2 0.00000 0.00000 0.06081 49 1D-2 0.00000 0.00000 0.00000 0.10476 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.86896 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.59190 52 1PY 0.00000 1.50869 53 1PZ 0.00000 0.00000 1.58924 54 19 O 1S 0.00000 0.00000 0.00000 1.88506 55 1PX 0.00000 0.00000 0.00000 0.00000 1.49445 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.70007 57 1PZ 0.00000 1.62401 Gross orbital populations: 1 1 1 C 1S 1.09791 2 1PX 0.88605 3 1PY 1.04864 4 1PZ 0.98813 5 2 C 1S 1.10263 6 1PX 0.97785 7 1PY 0.98107 8 1PZ 1.03890 9 3 C 1S 1.07995 10 1PX 0.91869 11 1PY 0.94565 12 1PZ 0.95999 13 4 C 1S 1.13563 14 1PX 1.09588 15 1PY 1.17208 16 1PZ 1.20835 17 5 H 1S 0.85110 18 6 H 1S 0.84541 19 7 C 1S 1.10612 20 1PX 0.96976 21 1PY 1.06337 22 1PZ 0.98585 23 8 C 1S 1.10881 24 1PX 0.98438 25 1PY 1.07204 26 1PZ 1.04234 27 9 H 1S 0.81136 28 10 C 1S 1.10525 29 1PX 1.02441 30 1PY 1.00302 31 1PZ 0.97848 32 11 C 1S 1.10530 33 1PX 1.05163 34 1PY 0.99162 35 1PZ 1.01818 36 12 H 1S 0.84641 37 13 H 1S 0.85413 38 14 H 1S 0.84914 39 15 H 1S 0.86160 40 16 H 1S 0.79084 41 17 S 1S 1.83800 42 1PX 0.77487 43 1PY 0.76269 44 1PZ 1.04885 45 1D 0 0.08568 46 1D+1 0.07035 47 1D-1 0.03365 48 1D+2 0.06081 49 1D-2 0.10476 50 18 O 1S 1.86896 51 1PX 1.59190 52 1PY 1.50869 53 1PZ 1.58924 54 19 O 1S 1.88506 55 1PX 1.49445 56 1PY 1.70007 57 1PZ 1.62401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.020729 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100455 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904288 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.611936 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851095 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845414 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.125098 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.207570 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.811364 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.111163 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.166731 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849141 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861597 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.790840 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779654 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558796 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.703593 Mulliken charges: 1 1 C -0.020729 2 C -0.100455 3 C 0.095712 4 C -0.611936 5 H 0.148905 6 H 0.154586 7 C -0.125098 8 C -0.207570 9 H 0.188636 10 C -0.111163 11 C -0.166731 12 H 0.153590 13 H 0.145875 14 H 0.150859 15 H 0.138403 16 H 0.209160 17 S 1.220346 18 O -0.558796 19 O -0.703593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272260 2 C -0.100455 3 C 0.095712 4 C -0.214141 7 C 0.023807 8 C -0.053980 10 C 0.034712 11 C -0.015872 17 S 1.220346 18 O -0.558796 19 O -0.703593 APT charges: 1 1 C 0.101582 2 C -0.146033 3 C 0.210358 4 C -0.821003 5 H 0.173435 6 H 0.129592 7 C -0.105656 8 C -0.271620 9 H 0.214070 10 C -0.104367 11 C -0.263751 12 H 0.180917 13 H 0.181975 14 H 0.194148 15 H 0.108383 16 H 0.207800 17 S 1.587661 18 O -0.760372 19 O -0.817146 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.339558 2 C -0.146033 3 C 0.210358 4 C -0.399133 7 C 0.067779 8 C -0.090702 10 C 0.077608 11 C -0.069602 17 S 1.587661 18 O -0.760372 19 O -0.817146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9705 Y= -0.9223 Z= 0.8330 Tot= 4.1605 N-N= 3.411008642957D+02 E-N=-6.104192955363D+02 KE=-3.436850826440D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160761 -0.937677 2 O -1.111252 -1.081559 3 O -1.070999 -0.934242 4 O -1.003806 -0.991754 5 O -0.982879 -0.937134 6 O -0.916734 -0.877248 7 O -0.870005 -0.845266 8 O -0.806937 -0.725393 9 O -0.787871 -0.763329 10 O -0.716395 -0.688449 11 O -0.653324 -0.584967 12 O -0.620930 -0.557315 13 O -0.609317 -0.553368 14 O -0.586251 -0.580611 15 O -0.563394 -0.506718 16 O -0.544225 -0.499006 17 O -0.535610 -0.487251 18 O -0.528067 -0.496007 19 O -0.518423 -0.443244 20 O -0.494420 -0.437648 21 O -0.475214 -0.434423 22 O -0.468358 -0.425737 23 O -0.454668 -0.354935 24 O -0.449176 -0.417588 25 O -0.406905 -0.288822 26 O -0.399294 -0.284463 27 O -0.365651 -0.389262 28 O -0.358148 -0.384328 29 O -0.326919 -0.276508 30 V -0.004159 -0.254692 31 V -0.001277 -0.276131 32 V 0.010791 -0.144365 33 V 0.030060 -0.154864 34 V 0.044747 -0.118405 35 V 0.083891 -0.235330 36 V 0.111886 -0.148600 37 V 0.123872 -0.198463 38 V 0.133846 -0.196882 39 V 0.157425 -0.230067 40 V 0.164694 -0.216534 41 V 0.169261 -0.171507 42 V 0.174057 -0.205553 43 V 0.176355 -0.223969 44 V 0.182996 -0.226138 45 V 0.190645 -0.240630 46 V 0.195710 -0.245617 47 V 0.199527 -0.257218 48 V 0.204696 -0.250308 49 V 0.207687 -0.124582 50 V 0.209736 -0.209555 51 V 0.213657 -0.151546 52 V 0.215527 -0.228909 53 V 0.218251 -0.228650 54 V 0.221878 -0.191962 55 V 0.229604 -0.122927 56 V 0.233622 -0.106220 57 V 0.265494 -0.030356 Total kinetic energy from orbitals=-3.436850826440D+01 Exact polarizability: 142.012 -3.482 102.855 -8.203 0.302 38.575 Approx polarizability: 106.384 -5.824 95.494 -10.283 0.278 30.854 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 --- -1.1728 -0.6879 -0.0767 0.6355 1.0296 1.0979 Low frequencies --- 46.0866 115.6799 147.1172 Diagonal vibrational polarizability: 36.8703270 35.4201354 54.2616732 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 -- 46.0866 115.6799 147.1172 Red. masses -- 5.4259 4.9236 3.6115 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5112 3.4733 5.3367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.14 -0.06 0.03 -0.01 -0.07 0.10 0.16 2 6 -0.02 0.02 -0.06 -0.02 0.00 0.14 -0.04 0.05 0.08 3 6 0.00 0.02 -0.13 -0.02 0.00 0.06 0.00 0.06 0.09 4 6 0.01 0.09 -0.25 -0.01 -0.01 0.18 -0.01 0.09 -0.09 5 1 -0.03 0.00 0.16 -0.02 0.00 0.36 -0.15 -0.02 -0.19 6 1 -0.01 0.02 -0.20 -0.06 0.03 0.00 -0.09 0.04 0.39 7 6 -0.01 0.00 0.10 -0.02 -0.01 0.20 -0.09 -0.01 -0.10 8 6 0.03 -0.01 -0.05 -0.04 -0.02 -0.16 0.04 0.02 0.16 9 1 0.05 0.01 -0.49 -0.02 0.05 0.36 0.03 0.03 -0.27 10 6 0.04 -0.02 0.11 -0.06 -0.05 -0.21 0.00 -0.04 0.03 11 6 0.02 -0.02 0.19 -0.04 -0.03 0.03 -0.07 -0.06 -0.17 12 1 0.05 -0.01 -0.12 -0.05 -0.03 -0.31 0.10 0.03 0.28 13 1 0.06 -0.04 0.17 -0.08 -0.07 -0.42 0.03 -0.07 0.05 14 1 0.02 -0.04 0.32 -0.04 -0.04 0.06 -0.11 -0.11 -0.36 15 1 -0.05 -0.05 -0.15 -0.23 0.03 -0.08 -0.17 0.32 0.11 16 1 0.06 0.34 -0.25 0.00 -0.20 0.19 -0.10 0.26 -0.12 17 16 -0.09 -0.01 0.04 0.04 0.08 0.01 0.02 -0.02 -0.05 18 8 -0.01 0.05 -0.15 0.13 0.12 -0.19 0.08 0.01 -0.04 19 8 0.14 -0.12 0.29 0.03 -0.20 0.00 0.09 -0.17 0.02 4 5 6 A A A Frequencies -- 236.6935 270.8124 296.5286 Red. masses -- 3.8984 4.8839 5.1624 Frc consts -- 0.1287 0.2110 0.2674 IR Inten -- 13.4584 3.1961 19.9532 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.13 -0.09 0.09 0.00 -0.07 -0.03 0.12 0.13 2 6 -0.02 -0.04 0.14 0.08 0.03 0.06 0.11 -0.08 0.03 3 6 -0.04 -0.05 0.15 0.05 0.03 0.05 0.02 -0.09 -0.02 4 6 -0.02 0.02 -0.08 0.01 0.06 -0.10 -0.03 -0.17 -0.01 5 1 0.07 0.03 0.23 0.05 0.00 0.21 0.15 -0.04 -0.10 6 1 0.11 -0.06 -0.31 0.12 0.06 -0.29 -0.19 0.02 0.46 7 6 0.01 0.01 0.13 0.08 0.00 0.10 0.11 -0.05 -0.05 8 6 -0.07 0.00 0.13 0.12 -0.03 0.10 -0.02 -0.04 -0.01 9 1 0.05 -0.04 -0.27 0.07 -0.04 -0.41 -0.04 -0.14 0.10 10 6 -0.08 0.03 -0.12 0.09 -0.06 -0.08 0.01 0.02 0.05 11 6 -0.05 0.04 -0.11 0.09 -0.06 -0.09 0.08 0.02 -0.03 12 1 -0.10 0.00 0.24 0.17 -0.02 0.20 -0.07 -0.05 -0.03 13 1 -0.13 0.05 -0.31 0.08 -0.07 -0.20 -0.01 0.07 0.13 14 1 -0.05 0.06 -0.29 0.06 -0.09 -0.22 0.10 0.07 -0.06 15 1 -0.05 -0.37 -0.12 0.13 -0.21 -0.06 -0.17 0.49 0.05 16 1 -0.14 0.24 -0.12 0.04 0.37 -0.13 -0.03 -0.29 0.00 17 16 0.02 -0.05 -0.03 -0.12 0.01 0.08 -0.15 -0.06 -0.01 18 8 0.04 -0.02 -0.07 0.04 0.10 0.04 0.21 0.13 -0.16 19 8 0.11 0.21 0.07 -0.29 -0.10 -0.12 -0.07 0.19 0.08 7 8 9 A A A Frequencies -- 341.1084 351.3992 431.1306 Red. masses -- 3.8786 4.5257 3.4639 Frc consts -- 0.2659 0.3293 0.3793 IR Inten -- 7.6013 13.1023 39.4308 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 -0.07 -0.08 0.06 0.02 -0.13 0.03 0.01 2 6 -0.03 0.16 -0.05 0.06 -0.11 -0.06 -0.05 -0.07 -0.14 3 6 0.06 0.18 -0.01 0.04 -0.11 -0.04 0.04 -0.05 -0.07 4 6 -0.03 -0.08 0.09 0.03 -0.12 -0.05 0.10 0.02 0.00 5 1 -0.16 0.05 0.26 0.26 0.03 0.40 0.08 0.03 0.21 6 1 0.13 0.10 0.01 -0.23 0.01 0.12 -0.20 -0.08 0.41 7 6 -0.07 0.05 0.10 0.14 0.00 0.15 -0.01 0.01 0.05 8 6 0.16 0.08 0.07 0.00 -0.02 0.15 0.00 0.03 0.08 9 1 -0.23 0.00 0.38 0.11 -0.05 0.15 0.09 -0.06 -0.27 10 6 0.10 -0.06 -0.07 0.01 0.07 -0.08 -0.01 0.06 -0.07 11 6 0.00 -0.07 -0.01 0.07 0.07 -0.07 -0.04 0.07 0.03 12 1 0.29 0.10 0.20 -0.05 -0.01 0.42 -0.03 0.04 0.30 13 1 0.15 -0.15 -0.19 -0.04 0.11 -0.19 -0.02 0.05 -0.17 14 1 -0.04 -0.17 -0.02 0.08 0.12 -0.16 -0.02 0.07 0.12 15 1 0.01 0.12 -0.07 0.01 0.23 0.06 -0.18 0.41 -0.01 16 1 -0.06 -0.42 0.12 0.03 -0.30 -0.03 0.23 0.31 0.00 17 16 -0.05 -0.11 -0.03 -0.06 0.11 -0.11 0.09 -0.03 0.13 18 8 -0.08 -0.11 -0.07 -0.19 0.00 0.09 -0.03 -0.10 -0.15 19 8 0.02 0.07 0.05 0.08 -0.11 0.05 -0.08 0.03 -0.06 10 11 12 A A A Frequencies -- 445.6565 468.6254 558.3141 Red. masses -- 3.0383 3.5947 4.0355 Frc consts -- 0.3555 0.4651 0.7412 IR Inten -- 9.9110 0.2465 5.8657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.02 -0.13 -0.03 -0.01 0.03 0.11 -0.06 2 6 0.02 -0.02 0.06 -0.05 -0.03 0.22 0.08 0.04 -0.07 3 6 0.06 -0.01 0.26 0.10 -0.02 0.02 -0.15 0.01 0.09 4 6 0.02 0.00 0.01 0.09 -0.06 -0.01 -0.12 0.15 0.10 5 1 0.01 0.01 -0.49 0.05 0.08 -0.04 0.08 0.04 0.24 6 1 -0.07 0.02 0.05 -0.03 0.00 -0.08 0.02 0.04 0.22 7 6 0.03 0.03 -0.15 -0.01 0.08 0.04 0.13 0.05 0.07 8 6 0.04 -0.03 -0.02 0.08 0.01 -0.14 -0.09 -0.15 -0.06 9 1 0.11 -0.07 -0.21 0.07 -0.07 -0.02 -0.07 0.09 -0.07 10 6 0.05 0.02 -0.13 0.14 0.10 0.14 -0.03 -0.09 0.10 11 6 0.08 0.04 0.16 -0.01 0.07 -0.14 0.19 -0.07 -0.11 12 1 -0.01 -0.04 -0.21 -0.02 -0.02 -0.43 -0.04 -0.15 -0.26 13 1 0.00 0.02 -0.42 0.19 0.10 0.43 -0.11 0.07 0.28 14 1 0.11 0.05 0.42 -0.08 -0.02 -0.45 0.18 -0.02 -0.30 15 1 -0.08 0.11 -0.03 -0.27 -0.15 -0.07 0.05 0.36 -0.05 16 1 -0.17 0.21 -0.05 0.11 -0.06 0.00 -0.20 0.34 0.05 17 16 -0.04 -0.01 -0.03 -0.01 0.00 0.02 0.02 0.01 0.01 18 8 -0.10 -0.04 -0.03 -0.11 -0.07 -0.08 -0.08 -0.13 -0.07 19 8 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.02 0.02 0.00 13 14 15 A A A Frequencies -- 578.4863 643.4500 692.1883 Red. masses -- 5.4961 7.7066 4.5214 Frc consts -- 1.0837 1.8799 1.2764 IR Inten -- 5.6351 72.1970 23.6816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.19 0.11 0.13 -0.11 0.06 -0.06 0.14 -0.04 2 6 -0.18 -0.03 -0.01 0.05 0.04 0.16 0.06 0.06 0.28 3 6 -0.14 -0.02 -0.13 0.00 0.02 -0.10 -0.08 0.01 -0.21 4 6 -0.09 0.11 0.04 -0.02 -0.01 -0.08 -0.08 -0.10 -0.11 5 1 -0.01 0.27 0.00 -0.06 -0.05 -0.32 -0.07 0.00 -0.50 6 1 -0.09 -0.17 0.03 0.46 -0.12 0.31 0.07 0.20 -0.21 7 6 -0.05 0.28 -0.05 0.00 -0.03 -0.05 0.05 0.04 -0.06 8 6 0.08 -0.25 0.06 0.00 0.06 0.05 -0.06 -0.02 0.08 9 1 -0.11 0.16 0.24 0.03 0.09 0.17 -0.25 -0.04 0.05 10 6 0.22 0.02 -0.08 -0.05 -0.03 -0.03 -0.09 -0.08 -0.03 11 6 0.17 0.06 0.01 0.00 -0.03 0.05 0.14 -0.04 0.05 12 1 0.11 -0.22 0.33 0.05 0.07 0.15 0.03 0.00 0.30 13 1 0.11 0.15 -0.10 -0.04 -0.07 -0.17 -0.16 0.01 -0.18 14 1 0.09 -0.15 0.20 0.01 0.01 0.08 0.16 0.02 0.03 15 1 -0.15 -0.26 0.07 0.00 -0.09 0.00 -0.21 -0.08 -0.10 16 1 -0.04 -0.10 0.06 0.12 -0.20 -0.01 0.14 -0.22 -0.03 17 16 -0.02 0.00 -0.02 -0.09 0.25 0.01 0.10 -0.03 0.07 18 8 0.09 0.02 0.01 0.13 -0.44 -0.12 -0.12 0.06 -0.03 19 8 0.01 0.01 0.01 -0.07 0.02 0.05 0.01 0.00 -0.03 16 17 18 A A A Frequencies -- 742.8513 798.4033 831.0027 Red. masses -- 4.8005 1.2224 5.2350 Frc consts -- 1.5608 0.4591 2.1300 IR Inten -- 26.7440 49.9902 8.1599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.01 -0.01 -0.02 -0.14 -0.19 0.09 2 6 0.07 -0.06 0.14 0.00 -0.01 -0.04 -0.07 -0.02 -0.08 3 6 0.01 -0.03 -0.14 -0.01 0.00 -0.02 0.10 0.08 0.06 4 6 0.20 0.37 0.16 0.01 0.05 -0.03 0.11 0.00 -0.05 5 1 0.14 -0.11 -0.14 -0.03 -0.02 -0.34 -0.02 0.14 0.22 6 1 -0.02 0.02 -0.08 -0.07 -0.05 0.08 -0.21 -0.18 0.04 7 6 0.08 -0.12 -0.03 0.00 0.00 0.05 0.06 0.15 -0.03 8 6 -0.01 0.04 0.01 0.00 -0.01 0.05 -0.05 0.27 0.01 9 1 0.20 0.39 0.39 -0.01 0.11 0.18 0.07 0.05 0.12 10 6 -0.05 0.02 -0.03 0.02 0.01 0.06 -0.22 -0.17 0.06 11 6 -0.01 0.01 0.01 -0.01 0.01 0.06 0.27 -0.12 -0.04 12 1 0.01 0.06 0.35 -0.06 -0.04 -0.40 0.12 0.25 -0.28 13 1 -0.02 0.01 0.08 -0.06 -0.03 -0.54 -0.23 -0.13 -0.05 14 1 0.07 0.15 0.11 -0.08 -0.04 -0.55 0.31 0.02 -0.02 15 1 -0.13 -0.08 -0.04 0.05 0.10 0.01 -0.20 -0.20 0.05 16 1 0.25 0.05 0.16 0.04 -0.15 0.00 0.09 -0.19 -0.03 17 16 -0.09 -0.10 -0.06 0.00 -0.01 0.01 -0.01 -0.01 0.00 18 8 -0.06 -0.01 -0.02 0.01 0.01 0.01 0.01 0.03 -0.01 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.7648 881.2858 902.3454 Red. masses -- 1.7942 2.9491 1.4701 Frc consts -- 0.7869 1.3495 0.7053 IR Inten -- 82.8272 5.0239 11.7189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.08 0.15 -0.02 -0.03 0.02 0.04 2 6 -0.02 0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 0.02 3 6 0.00 -0.03 -0.08 0.01 -0.10 0.04 -0.02 0.00 -0.07 4 6 0.05 -0.09 0.17 0.22 -0.02 -0.06 -0.04 -0.01 0.06 5 1 -0.11 0.04 -0.25 -0.18 0.15 0.27 0.11 -0.01 0.53 6 1 0.08 0.05 -0.07 0.30 0.19 -0.10 0.09 0.07 -0.13 7 6 -0.02 0.07 0.03 -0.08 0.16 -0.04 0.02 -0.05 -0.10 8 6 -0.01 0.01 -0.03 -0.06 -0.14 0.06 0.03 0.01 0.09 9 1 0.07 -0.29 -0.49 0.42 0.06 0.17 -0.11 -0.07 -0.13 10 6 -0.03 -0.02 0.02 -0.09 -0.02 0.02 0.03 0.02 0.06 11 6 0.03 -0.02 0.05 -0.02 -0.01 -0.03 -0.01 0.00 -0.04 12 1 0.01 0.02 0.19 -0.23 -0.17 -0.21 -0.06 -0.03 -0.54 13 1 -0.05 -0.03 -0.15 -0.18 0.09 -0.04 -0.01 -0.03 -0.41 14 1 -0.03 -0.07 -0.35 -0.03 -0.07 0.20 0.04 0.05 0.24 15 1 0.03 -0.07 0.03 0.10 0.00 -0.01 -0.09 -0.18 0.00 16 1 0.21 0.51 0.11 0.24 -0.27 -0.02 0.08 0.19 0.05 17 16 -0.03 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 18 8 0.01 0.00 0.01 0.02 -0.02 0.01 -0.01 -0.01 -0.01 19 8 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 949.1319 971.6079 984.8571 Red. masses -- 1.5611 1.7184 1.7035 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.7959 6.7468 0.6988 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 -0.07 0.08 -0.08 -0.10 0.03 -0.02 -0.03 2 6 0.01 -0.01 0.04 0.01 -0.01 0.11 0.01 0.00 0.05 3 6 0.00 0.01 -0.05 0.00 0.01 0.00 0.00 0.01 -0.02 4 6 0.01 -0.01 0.03 0.01 -0.01 0.00 0.00 0.00 0.01 5 1 -0.08 0.01 -0.38 0.01 0.06 0.40 0.04 0.03 0.40 6 1 -0.20 -0.16 0.23 -0.24 -0.21 0.33 -0.07 -0.06 0.10 7 6 -0.02 0.04 0.08 -0.05 0.04 -0.09 -0.02 0.00 -0.10 8 6 0.00 0.02 0.11 -0.02 0.00 -0.08 0.01 0.01 0.08 9 1 -0.08 -0.05 -0.08 0.01 -0.01 -0.02 -0.04 -0.01 -0.02 10 6 -0.01 -0.02 -0.05 0.01 -0.01 0.09 -0.02 -0.02 -0.14 11 6 -0.01 0.00 -0.09 -0.01 0.01 0.00 0.01 0.01 0.15 12 1 -0.03 -0.02 -0.47 0.07 0.03 0.35 -0.02 -0.02 -0.28 13 1 0.03 0.00 0.24 -0.05 -0.05 -0.43 0.07 0.03 0.55 14 1 0.03 -0.02 0.46 -0.04 -0.07 0.03 -0.08 -0.06 -0.57 15 1 0.13 0.33 -0.02 0.13 0.46 -0.05 0.03 0.14 -0.02 16 1 0.17 0.11 0.05 0.01 0.00 0.00 0.07 0.03 0.02 17 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.01 0.01 0.01 19 8 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1972 1068.0106 1084.6982 Red. masses -- 1.8458 6.4746 2.4125 Frc consts -- 1.1948 4.3512 1.6724 IR Inten -- 79.0897 151.0650 78.6603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.02 -0.03 0.06 -0.01 0.16 -0.10 0.13 2 6 0.04 -0.06 -0.01 0.07 -0.11 0.02 -0.02 0.06 -0.04 3 6 0.05 0.08 0.06 0.08 0.10 -0.02 -0.02 0.00 0.06 4 6 0.01 0.02 -0.03 0.04 0.01 0.03 0.03 0.01 -0.03 5 1 0.15 0.01 0.02 0.24 0.06 0.00 -0.08 -0.03 -0.01 6 1 -0.10 0.04 -0.15 -0.36 0.05 -0.34 0.33 -0.05 0.23 7 6 -0.06 -0.02 0.00 -0.12 0.01 0.01 0.04 -0.01 0.01 8 6 -0.08 -0.04 -0.01 -0.11 -0.03 0.02 0.03 -0.05 -0.01 9 1 -0.60 -0.03 -0.04 -0.20 -0.03 -0.10 -0.52 -0.04 -0.06 10 6 0.03 -0.06 0.01 0.03 -0.11 0.01 -0.02 0.03 0.00 11 6 0.02 0.07 -0.01 0.03 0.11 -0.01 -0.03 -0.03 0.01 12 1 0.09 -0.02 0.08 0.21 0.00 -0.05 -0.11 -0.05 0.07 13 1 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 14 1 -0.03 -0.05 0.00 -0.11 -0.21 0.03 0.03 0.11 -0.02 15 1 0.09 -0.09 0.04 0.29 -0.03 0.12 -0.21 -0.01 -0.04 16 1 0.65 -0.06 0.12 0.10 0.11 0.03 0.59 -0.06 0.11 17 16 -0.05 0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 18 8 0.04 -0.03 0.02 0.04 -0.04 0.01 -0.13 0.08 -0.09 19 8 0.09 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 28 29 30 A A A Frequencies -- 1104.0376 1131.4219 1150.4701 Red. masses -- 2.5053 1.3012 1.4232 Frc consts -- 1.7992 0.9814 1.1098 IR Inten -- 7.1272 20.6061 8.3811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 -0.12 0.03 -0.01 0.09 0.01 -0.02 0.00 2 6 -0.07 0.07 0.02 0.01 0.02 0.02 0.03 0.01 -0.01 3 6 -0.02 -0.11 0.05 -0.01 -0.01 0.00 0.02 0.03 -0.01 4 6 -0.04 0.03 -0.02 0.00 0.00 -0.01 0.01 0.00 0.01 5 1 -0.39 -0.06 0.07 -0.18 -0.02 0.03 -0.46 -0.13 0.06 6 1 -0.21 -0.02 -0.04 -0.48 0.01 -0.34 0.07 -0.02 0.08 7 6 0.09 0.00 -0.02 0.01 0.00 0.00 -0.05 -0.08 0.01 8 6 0.08 0.03 -0.03 0.01 0.01 0.00 -0.06 0.04 0.01 9 1 -0.34 0.01 0.03 0.00 0.01 0.01 0.03 -0.01 -0.03 10 6 -0.02 0.11 -0.01 0.01 0.03 0.00 0.08 0.06 -0.01 11 6 0.02 -0.12 0.01 0.01 -0.02 0.00 0.09 -0.03 -0.01 12 1 -0.43 -0.02 0.11 -0.13 0.00 0.02 -0.40 0.00 0.04 13 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 14 1 0.12 0.14 -0.02 -0.01 -0.05 0.01 -0.08 -0.41 0.03 15 1 0.09 0.10 -0.01 0.68 -0.01 0.34 -0.15 -0.03 -0.07 16 1 0.50 0.01 0.11 -0.04 -0.03 -0.01 -0.12 -0.02 -0.03 17 16 0.02 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.10 -0.04 0.09 -0.04 -0.01 -0.09 -0.01 0.01 0.00 19 8 -0.05 0.00 0.05 0.02 0.00 -0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8475 1199.9595 1236.7687 Red. masses -- 1.4209 1.1320 1.2292 Frc consts -- 1.1204 0.9603 1.1078 IR Inten -- 9.1074 54.9092 25.8300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.01 0.00 -0.01 0.01 -0.03 -0.01 -0.01 2 6 0.00 0.09 0.00 0.01 0.01 0.00 -0.01 0.04 0.00 3 6 -0.02 0.07 -0.01 -0.02 0.00 0.02 -0.06 -0.02 0.02 4 6 0.05 -0.03 0.00 -0.06 -0.06 -0.04 -0.03 0.02 0.01 5 1 -0.32 -0.10 0.05 -0.05 -0.01 0.01 0.30 0.02 -0.04 6 1 -0.15 -0.07 0.03 0.01 0.01 -0.03 -0.03 -0.01 0.02 7 6 0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 8 6 0.03 -0.09 0.00 -0.01 0.01 -0.01 0.04 0.01 -0.01 9 1 0.14 -0.05 -0.10 0.34 0.19 0.56 0.26 -0.07 -0.26 10 6 -0.03 0.01 0.00 0.01 0.01 0.00 -0.03 0.05 0.00 11 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 0.01 12 1 0.40 -0.04 -0.05 0.20 0.03 0.00 0.37 0.05 -0.04 13 1 -0.29 0.37 0.01 -0.04 0.08 0.00 -0.20 0.28 0.01 14 1 0.23 0.59 -0.07 -0.03 -0.08 0.01 -0.22 -0.50 0.06 15 1 0.03 0.00 0.02 0.00 0.02 0.01 0.06 0.00 0.03 16 1 -0.02 -0.08 -0.01 0.37 0.57 0.02 0.26 -0.33 0.09 17 16 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 18 8 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9233 1265.1665 1268.5909 Red. masses -- 1.2915 1.2155 1.1293 Frc consts -- 1.1812 1.1463 1.0708 IR Inten -- 29.8865 18.2467 26.2033 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.05 0.01 -0.04 -0.04 -0.06 0.03 2 6 0.08 0.02 -0.02 -0.03 -0.02 0.02 -0.01 -0.02 0.01 3 6 -0.06 0.05 0.02 0.01 0.02 0.00 0.01 -0.01 0.00 4 6 -0.02 0.00 0.00 -0.05 0.01 0.01 -0.04 0.02 0.01 5 1 -0.28 -0.04 0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 6 1 -0.27 -0.05 -0.05 0.40 -0.03 0.47 0.45 0.17 -0.48 7 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 8 6 -0.08 -0.01 0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 9 1 0.45 -0.04 -0.21 0.28 -0.01 -0.09 0.14 -0.01 -0.10 10 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 11 6 0.01 0.05 0.00 0.04 0.00 -0.01 0.02 0.00 0.00 12 1 -0.07 -0.01 0.01 -0.17 0.00 0.03 0.01 0.02 0.00 13 1 0.34 -0.42 -0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 14 1 0.00 0.00 0.00 0.12 0.20 -0.02 0.07 0.12 -0.02 15 1 -0.27 -0.11 -0.10 0.50 -0.27 0.21 0.06 0.67 0.03 16 1 0.31 -0.26 0.09 0.18 -0.11 0.06 0.10 -0.13 0.04 17 16 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 -0.02 0.03 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8740 1294.1356 1354.1042 Red. masses -- 1.8488 1.5699 4.1433 Frc consts -- 1.7649 1.5491 4.4761 IR Inten -- 24.4731 39.5946 5.3404 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.09 0.00 0.12 0.05 0.02 -0.09 -0.06 0.02 2 6 -0.05 -0.16 0.01 -0.09 -0.03 0.00 0.20 0.03 -0.02 3 6 0.04 -0.12 0.00 0.05 0.00 0.00 0.25 -0.04 -0.04 4 6 -0.09 0.06 0.01 -0.10 0.02 0.01 -0.20 0.07 0.02 5 1 -0.63 -0.05 0.08 0.39 0.04 -0.05 -0.47 0.08 0.05 6 1 0.04 0.03 0.08 -0.40 -0.02 -0.16 0.07 -0.03 0.07 7 6 -0.02 0.04 0.00 -0.06 -0.01 0.01 0.08 0.15 -0.02 8 6 0.00 0.06 0.00 0.05 0.03 -0.01 0.14 -0.09 -0.01 9 1 -0.07 0.00 -0.10 0.30 0.01 -0.08 0.16 0.05 -0.03 10 6 0.00 0.02 0.00 0.02 -0.03 0.00 -0.12 -0.15 0.02 11 6 0.02 0.01 0.00 0.01 -0.05 0.00 -0.16 0.09 0.01 12 1 0.65 0.12 -0.09 -0.34 -0.01 0.04 -0.44 -0.15 0.07 13 1 -0.01 0.04 0.00 -0.21 0.28 0.01 -0.34 0.17 0.03 14 1 0.05 0.08 -0.01 0.17 0.33 -0.04 -0.22 -0.09 0.03 15 1 -0.01 -0.14 -0.02 -0.27 -0.01 -0.13 -0.01 -0.09 0.03 16 1 0.05 -0.14 0.04 0.19 -0.09 0.07 0.05 -0.03 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.01 -0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1490.1685 1532.3234 1638.7748 Red. masses -- 4.9340 5.0437 10.4082 Frc consts -- 6.4554 6.9775 16.4689 IR Inten -- 14.7223 38.8988 4.0078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.01 -0.04 -0.06 0.02 0.00 0.03 0.00 2 6 0.26 -0.04 -0.03 0.16 0.23 -0.03 0.04 -0.38 0.02 3 6 -0.23 -0.11 0.04 0.25 -0.20 -0.03 0.13 0.47 -0.05 4 6 0.08 0.00 -0.01 -0.09 0.06 0.01 -0.01 -0.03 0.01 5 1 0.04 0.16 -0.01 0.46 0.10 -0.06 -0.10 0.09 0.00 6 1 0.07 0.01 0.04 -0.15 -0.05 0.03 0.17 0.03 -0.02 7 6 -0.03 0.18 -0.01 -0.21 0.02 0.02 0.15 0.21 -0.03 8 6 -0.04 0.18 -0.01 -0.21 -0.07 0.03 -0.13 -0.19 0.03 9 1 -0.12 -0.01 0.00 -0.13 0.03 0.03 0.23 0.01 -0.04 10 6 0.24 -0.13 -0.02 0.01 0.19 -0.01 -0.06 0.33 -0.01 11 6 -0.19 -0.17 0.03 0.06 -0.18 0.01 -0.16 -0.45 0.05 12 1 -0.04 0.15 0.00 0.49 0.01 -0.06 0.03 -0.08 0.00 13 1 -0.23 0.47 0.00 0.20 -0.13 -0.02 0.11 -0.02 -0.01 14 1 0.13 0.52 -0.05 0.16 0.15 -0.03 0.06 0.12 -0.02 15 1 -0.02 -0.08 0.00 -0.08 -0.06 -0.03 0.04 0.00 0.02 16 1 0.01 -0.04 0.00 -0.08 0.01 -0.02 0.03 0.04 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.9036 2652.9523 2655.3211 Red. masses -- 10.9565 1.0842 1.0856 Frc consts -- 17.5727 4.4961 4.5099 IR Inten -- 16.8000 67.2598 88.2370 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.01 0.02 0.03 0.03 -0.04 -0.06 2 6 -0.37 0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.01 0.01 0.01 0.04 -0.07 0.00 0.02 -0.03 5 1 -0.13 -0.04 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 -0.12 -0.02 -0.01 0.04 -0.22 -0.04 -0.09 0.52 0.10 7 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.47 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.02 0.04 -0.51 0.15 0.02 -0.23 0.07 10 6 0.33 -0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.22 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.01 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.07 0.02 0.13 0.01 -0.31 -0.28 -0.01 0.68 16 1 -0.04 0.02 -0.03 -0.16 0.08 0.72 -0.07 0.03 0.32 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2719.9566 2734.2976 2747.4250 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5587 4.6265 4.7569 IR Inten -- 60.4929 89.7394 13.9953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.06 -0.02 0.00 0.00 0.00 5 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 -0.02 6 1 -0.15 0.76 0.19 0.01 -0.05 -0.01 -0.01 0.03 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 9 1 0.00 0.06 -0.02 -0.04 0.75 -0.27 0.00 0.05 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 12 1 0.00 0.00 0.00 0.01 -0.12 0.01 -0.04 0.34 -0.02 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 0.08 14 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 -0.04 15 1 0.22 -0.03 -0.54 -0.02 0.00 0.04 0.01 0.00 -0.02 16 1 -0.01 0.00 0.04 -0.12 0.03 0.57 -0.01 0.00 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.0968 2757.7838 2766.7537 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8023 4.8670 IR Inten -- 64.7031 213.2921 135.8811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 1 -0.09 0.69 -0.03 -0.04 0.31 -0.01 0.04 -0.35 0.01 6 1 0.00 0.03 0.01 0.00 0.01 0.00 0.01 -0.03 -0.01 7 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 8 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 1 0.00 -0.04 0.01 0.00 0.06 -0.02 0.00 0.06 -0.02 10 6 -0.04 -0.02 0.01 -0.01 -0.01 0.00 -0.03 -0.03 0.01 11 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 12 1 0.04 -0.32 0.02 -0.08 0.71 -0.04 -0.06 0.48 -0.03 13 1 0.48 0.36 -0.09 0.15 0.11 -0.03 0.41 0.31 -0.07 14 1 0.15 -0.07 -0.01 -0.53 0.23 0.05 0.54 -0.24 -0.05 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 16 1 0.01 0.00 -0.02 -0.01 0.00 0.03 -0.01 0.00 0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.072212621.003983181.22115 X 0.99998 0.00026 -0.00617 Y -0.00032 0.99996 -0.00942 Z 0.00616 0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42549 0.68857 0.56731 Zero-point vibrational energy 356047.5 (Joules/Mol) 85.09739 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.31 166.44 211.67 340.55 389.64 (Kelvin) 426.64 490.78 505.58 620.30 641.20 674.25 803.29 832.31 925.78 995.90 1068.80 1148.72 1195.63 1241.32 1267.97 1298.27 1365.59 1397.93 1416.99 1508.12 1536.63 1560.64 1588.46 1627.86 1655.27 1664.44 1726.47 1779.43 1792.60 1820.29 1825.22 1831.38 1861.97 1948.25 2144.02 2204.67 2357.83 2373.84 3817.00 3820.41 3913.41 3934.04 3952.93 3959.65 3967.83 3980.74 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100421 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.811 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.339 Vibration 1 0.595 1.979 4.979 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644943D-46 -46.190478 -106.357507 Total V=0 0.153556D+17 16.186267 37.270256 Vib (Bot) 0.844934D-60 -60.073177 -138.323603 Vib (Bot) 1 0.448717D+01 0.651972 1.501222 Vib (Bot) 2 0.176832D+01 0.247560 0.570027 Vib (Bot) 3 0.137942D+01 0.139696 0.321662 Vib (Bot) 4 0.829658D+00 -0.081101 -0.186742 Vib (Bot) 5 0.713340D+00 -0.146703 -0.337797 Vib (Bot) 6 0.642591D+00 -0.192065 -0.442246 Vib (Bot) 7 0.543976D+00 -0.264420 -0.608850 Vib (Bot) 8 0.524565D+00 -0.280200 -0.645185 Vib (Bot) 9 0.403787D+00 -0.393847 -0.906867 Vib (Bot) 10 0.386150D+00 -0.413244 -0.951529 Vib (Bot) 11 0.360351D+00 -0.443275 -1.020678 Vib (Bot) 12 0.278835D+00 -0.554653 -1.277135 Vib (Bot) 13 0.263815D+00 -0.578701 -1.332509 Vib (V=0) 0.201172D+03 2.303568 5.304161 Vib (V=0) 1 0.501494D+01 0.700266 1.612421 Vib (V=0) 2 0.233764D+01 0.368779 0.849144 Vib (V=0) 3 0.196724D+01 0.293857 0.676632 Vib (V=0) 4 0.146868D+01 0.166926 0.384361 Vib (V=0) 5 0.137112D+01 0.137076 0.315630 Vib (V=0) 6 0.131420D+01 0.118662 0.273229 Vib (V=0) 7 0.123886D+01 0.093021 0.214189 Vib (V=0) 8 0.122469D+01 0.088024 0.202684 Vib (V=0) 9 0.114269D+01 0.057927 0.133381 Vib (V=0) 10 0.113175D+01 0.053752 0.123768 Vib (V=0) 11 0.111632D+01 0.047789 0.110039 Vib (V=0) 12 0.107249D+01 0.030395 0.069986 Vib (V=0) 13 0.106533D+01 0.027484 0.063285 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891630D+06 5.950185 13.700807 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004416 0.000000894 -0.000002185 2 6 -0.000002233 -0.000000571 0.000000917 3 6 -0.000003544 -0.000006376 0.000000854 4 6 0.000006549 -0.000011855 -0.000018942 5 1 -0.000002029 -0.000002087 -0.000000719 6 1 -0.000001974 0.000001106 -0.000003909 7 6 0.000006713 0.000009386 0.000003928 8 6 0.000008486 0.000003141 0.000002141 9 1 -0.000005615 0.000006301 0.000005072 10 6 -0.000008454 0.000004249 -0.000000583 11 6 -0.000001114 -0.000010377 -0.000000992 12 1 -0.000001009 -0.000000074 -0.000001356 13 1 0.000002006 -0.000000411 0.000000200 14 1 0.000000487 0.000002330 -0.000000108 15 1 0.000000067 -0.000001612 0.000000589 16 1 -0.000000087 0.000004044 0.000008189 17 16 0.000002891 0.000004032 0.000004496 18 8 -0.000003641 -0.000000600 0.000004023 19 8 -0.000001914 -0.000001519 -0.000001613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018942 RMS 0.000004904 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009293 RMS 0.000002067 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03747 0.04167 0.04468 Eigenvalues --- 0.06088 0.07070 0.08311 0.08370 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14165 0.14528 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19372 0.21234 0.24580 0.25087 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33879 0.38441 0.40295 Eigenvalues --- 0.48162 0.49194 0.52694 0.53120 0.53610 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 67.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013003 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83889 0.00000 0.00000 -0.00001 -0.00001 2.83888 R2 2.09527 0.00000 0.00000 -0.00002 -0.00002 2.09525 R3 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R4 2.70753 0.00000 0.00000 0.00002 0.00002 2.70755 R5 2.66179 0.00000 0.00000 -0.00002 -0.00002 2.66178 R6 2.64717 0.00000 0.00000 0.00002 0.00002 2.64719 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.65587 0.00000 0.00000 0.00002 0.00002 2.65590 R9 2.08980 0.00001 0.00000 0.00005 0.00005 2.08984 R10 2.10319 -0.00001 0.00000 -0.00005 -0.00005 2.10314 R11 3.47984 0.00000 0.00000 0.00001 0.00001 3.47985 R12 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R13 2.63828 -0.00001 0.00000 -0.00003 -0.00003 2.63825 R14 2.63727 0.00000 0.00000 -0.00003 -0.00003 2.63724 R15 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R16 2.64466 0.00000 0.00000 0.00003 0.00003 2.64469 R17 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R18 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R19 3.17312 0.00000 0.00000 0.00001 0.00001 3.17314 R20 2.76837 0.00000 0.00000 0.00000 0.00000 2.76838 A1 1.97784 0.00000 0.00000 0.00003 0.00003 1.97787 A2 1.96475 0.00000 0.00000 0.00001 0.00001 1.96476 A3 1.90108 0.00000 0.00000 -0.00003 -0.00003 1.90105 A4 1.90227 0.00000 0.00000 -0.00004 -0.00004 1.90223 A5 1.79463 0.00000 0.00000 0.00003 0.00003 1.79466 A6 1.91531 0.00000 0.00000 -0.00001 -0.00001 1.91530 A7 2.08060 0.00000 0.00000 -0.00003 -0.00003 2.08057 A8 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A9 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A10 2.10391 0.00000 0.00000 -0.00001 -0.00001 2.10391 A11 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A12 2.09659 0.00000 0.00000 0.00001 0.00001 2.09660 A13 1.96185 0.00000 0.00000 0.00000 0.00000 1.96184 A14 1.91808 0.00000 0.00000 0.00008 0.00008 1.91816 A15 1.98122 0.00000 0.00000 -0.00005 -0.00005 1.98117 A16 1.82832 0.00000 0.00000 -0.00002 -0.00002 1.82830 A17 1.87186 0.00000 0.00000 -0.00007 -0.00007 1.87180 A18 1.89505 0.00000 0.00000 0.00006 0.00006 1.89511 A19 2.09338 0.00000 0.00000 -0.00004 -0.00004 2.09334 A20 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A21 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A22 2.09961 0.00000 0.00000 0.00000 0.00000 2.09960 A23 2.09370 0.00000 0.00000 -0.00002 -0.00002 2.09368 A24 2.08985 0.00000 0.00000 0.00002 0.00002 2.08987 A25 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A26 2.09221 0.00000 0.00000 0.00003 0.00003 2.09224 A27 2.09283 0.00000 0.00000 -0.00003 -0.00003 2.09280 A28 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A29 2.09520 0.00000 0.00000 0.00003 0.00003 2.09523 A30 2.09532 0.00000 0.00000 -0.00003 -0.00003 2.09528 A31 1.77645 0.00000 0.00000 0.00001 0.00001 1.77646 A32 1.80187 0.00000 0.00000 0.00001 0.00001 1.80188 A33 1.91206 0.00000 0.00000 -0.00001 -0.00001 1.91205 A34 2.08416 0.00000 0.00000 -0.00002 -0.00002 2.08414 D1 -2.82574 0.00000 0.00000 -0.00022 -0.00022 -2.82597 D2 0.27659 0.00000 0.00000 -0.00022 -0.00022 0.27637 D3 1.28863 0.00000 0.00000 -0.00021 -0.00021 1.28842 D4 -1.89222 0.00000 0.00000 -0.00020 -0.00020 -1.89243 D5 -0.83978 0.00000 0.00000 -0.00019 -0.00019 -0.83997 D6 2.26255 0.00000 0.00000 -0.00018 -0.00018 2.26237 D7 1.10370 0.00000 0.00000 0.00000 0.00000 1.10369 D8 -3.07667 0.00000 0.00000 0.00004 0.00004 -3.07664 D9 -1.05441 0.00000 0.00000 0.00000 0.00000 -1.05441 D10 -0.08482 0.00000 0.00000 0.00012 0.00012 -0.08471 D11 3.08798 0.00000 0.00000 0.00007 0.00007 3.08805 D12 3.09576 0.00000 0.00000 0.00011 0.00011 3.09587 D13 -0.01463 0.00000 0.00000 0.00007 0.00007 -0.01456 D14 0.03688 0.00000 0.00000 -0.00003 -0.00003 0.03685 D15 -3.10247 0.00000 0.00000 -0.00005 -0.00005 -3.10252 D16 3.13889 0.00000 0.00000 -0.00002 -0.00002 3.13886 D17 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D18 2.83637 0.00000 0.00000 -0.00004 -0.00004 2.83632 D19 -1.41797 0.00000 0.00000 -0.00002 -0.00002 -1.41800 D20 0.70791 0.00000 0.00000 0.00008 0.00008 0.70799 D21 -0.33669 0.00000 0.00000 0.00000 0.00000 -0.33669 D22 1.69216 0.00000 0.00000 0.00002 0.00002 1.69218 D23 -2.46515 0.00000 0.00000 0.00013 0.00013 -2.46502 D24 0.01704 0.00000 0.00000 -0.00004 -0.00004 0.01700 D25 -3.13326 0.00000 0.00000 -0.00006 -0.00006 -3.13333 D26 -3.09348 0.00000 0.00000 -0.00008 -0.00008 -3.09356 D27 0.03940 0.00000 0.00000 -0.00011 -0.00011 0.03930 D28 -0.41568 0.00000 0.00000 -0.00020 -0.00020 -0.41587 D29 -2.39831 0.00000 0.00000 -0.00019 -0.00019 -2.39850 D30 -2.59343 0.00000 0.00000 -0.00011 -0.00011 -2.59354 D31 1.70712 0.00000 0.00000 -0.00011 -0.00011 1.70701 D32 1.72298 0.00000 0.00000 -0.00009 -0.00009 1.72290 D33 -0.25965 0.00000 0.00000 -0.00008 -0.00008 -0.25973 D34 0.01328 0.00000 0.00000 0.00000 0.00000 0.01328 D35 -3.13425 0.00000 0.00000 0.00001 0.00001 -3.13424 D36 -3.12606 0.00000 0.00000 -0.00002 -0.00002 -3.12609 D37 0.00959 0.00000 0.00000 -0.00001 -0.00001 0.00957 D38 -0.00435 0.00000 0.00000 -0.00001 -0.00001 -0.00436 D39 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D40 -3.13725 0.00000 0.00000 0.00002 0.00002 -3.13724 D41 0.00284 0.00000 0.00000 0.00002 0.00002 0.00286 D42 -0.01090 0.00000 0.00000 0.00003 0.00003 -0.01087 D43 3.13663 0.00000 0.00000 0.00002 0.00002 3.13665 D44 3.13219 0.00000 0.00000 0.00002 0.00002 3.13221 D45 -0.00346 0.00000 0.00000 0.00001 0.00001 -0.00345 D46 -0.46584 0.00000 0.00000 0.00017 0.00017 -0.46567 D47 1.43317 0.00000 0.00000 0.00018 0.00018 1.43336 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000668 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-3.056332D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1088 -DE/DX = 0.0 ! ! R3 R(1,15) 1.107 -DE/DX = 0.0 ! ! R4 R(1,18) 1.4328 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4086 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4836 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1059 -DE/DX = 0.0 ! ! R10 R(4,16) 1.113 -DE/DX = 0.0 ! ! R11 R(4,17) 1.8414 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3961 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3956 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0884 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3995 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0893 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0884 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6791 -DE/DX = 0.0 ! ! R20 R(17,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.322 -DE/DX = 0.0 ! ! A2 A(2,1,15) 112.5717 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.9239 -DE/DX = 0.0 ! ! A4 A(6,1,15) 108.9923 -DE/DX = 0.0 ! ! A5 A(6,1,18) 102.8248 -DE/DX = 0.0 ! ! A6 A(15,1,18) 109.739 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.2096 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7116 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.0405 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5454 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.3045 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.1259 -DE/DX = 0.0 ! ! A13 A(3,4,9) 112.4056 -DE/DX = 0.0 ! ! A14 A(3,4,16) 109.898 -DE/DX = 0.0 ! ! A15 A(3,4,17) 113.5156 -DE/DX = 0.0 ! ! A16 A(9,4,16) 104.7549 -DE/DX = 0.0 ! ! A17 A(9,4,17) 107.2499 -DE/DX = 0.0 ! ! A18 A(16,4,17) 108.5782 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.9418 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.2313 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.8268 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.2985 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.96 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.7396 -DE/DX = 0.0 ! ! A25 A(8,10,11) 120.2149 -DE/DX = 0.0 ! ! A26 A(8,10,13) 119.8748 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.9102 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.9002 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.0461 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0528 -DE/DX = 0.0 ! ! A31 A(4,17,18) 101.783 -DE/DX = 0.0 ! ! A32 A(4,17,19) 103.2395 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.5528 -DE/DX = 0.0 ! ! A34 A(1,18,17) 119.4136 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -161.9032 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 15.8475 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 73.8329 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -108.4163 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -48.1161 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) 129.6346 -DE/DX = 0.0 ! ! D7 D(2,1,18,17) 63.2371 -DE/DX = 0.0 ! ! D8 D(6,1,18,17) -176.2804 -DE/DX = 0.0 ! ! D9 D(15,1,18,17) -60.4131 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -4.86 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 176.928 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 177.3738 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -0.8381 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) 2.1128 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) -177.7584 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) 179.8449 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) -0.0263 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 162.5118 -DE/DX = 0.0 ! ! D19 D(2,3,4,16) -81.2439 -DE/DX = 0.0 ! ! D20 D(2,3,4,17) 40.5601 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) -19.291 -DE/DX = 0.0 ! ! D22 D(8,3,4,16) 96.9534 -DE/DX = 0.0 ! ! D23 D(8,3,4,17) -141.2427 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) 0.9762 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) -179.5228 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) -177.2433 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) 2.2576 -DE/DX = 0.0 ! ! D28 D(3,4,17,18) -23.8164 -DE/DX = 0.0 ! ! D29 D(3,4,17,19) -137.413 -DE/DX = 0.0 ! ! D30 D(9,4,17,18) -148.5927 -DE/DX = 0.0 ! ! D31 D(9,4,17,19) 97.8108 -DE/DX = 0.0 ! ! D32 D(16,4,17,18) 98.7198 -DE/DX = 0.0 ! ! D33 D(16,4,17,19) -14.8768 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) 0.761 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) -179.5794 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) -179.1103 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) 0.5493 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) -0.2493 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) 179.6646 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) -179.7514 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) 0.1626 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) -0.6246 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) 179.7158 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) 179.4615 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) -0.1981 -DE/DX = 0.0 ! ! D46 D(4,17,18,1) -26.6906 -DE/DX = 0.0 ! ! 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0.00001894,0.00000203,0.00000209,0.00000072,0.00000197,-0.00000111,0.0 0000391,-0.00000671,-0.00000939,-0.00000393,-0.00000849,-0.00000314,-0 .00000214,0.00000562,-0.00000630,-0.00000507,0.00000845,-0.00000425,0. 00000058,0.00000111,0.00001038,0.00000099,0.00000101,0.00000007,0.0000 0136,-0.00000201,0.00000041,-0.00000020,-0.00000049,-0.00000233,0.0000 0011,-0.00000007,0.00000161,-0.00000059,0.00000009,-0.00000404,-0.0000 0819,-0.00000289,-0.00000403,-0.00000450,0.00000364,0.00000060,-0.0000 0402,0.00000191,0.00000152,0.00000161|||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 12:47:33 2018.