Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5052. 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 14-Dec-2017 ****************************************** %chk=H:\Y3\TS\Exercise 3\DA\Attempt 2\initial_opt_PM6.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 -3.16866 0.45581 0.08678 C -2.06024 1.28434 -0.0978 C -0.77938 0.73126 -0.22361 C -0.60533 -0.66521 -0.16359 C -1.72491 -1.48983 0.0408 C -2.99801 -0.93119 0.16237 H 0.79541 2.01999 0.59147 H -4.16335 0.88835 0.1773 H -2.19269 2.36486 -0.14193 C 0.42657 1.61461 -0.37237 C 0.73763 -1.26648 -0.35331 H -1.6016 -2.56974 0.09671 H -3.86165 -1.57715 0.31519 H 0.96985 -1.34007 -1.43924 S 2.08744 -0.32506 0.47298 O 3.15764 -0.32517 -0.5274 O 1.53001 0.82177 -0.82702 H 0.25491 2.45362 -1.07389 H 0.78964 -2.30728 0.01688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0884 estimate D2E/DX2 ! ! R4 R(2,3) 1.4008 estimate D2E/DX2 ! ! R5 R(2,9) 1.0895 estimate D2E/DX2 ! ! R6 R(3,4) 1.4086 estimate D2E/DX2 ! ! R7 R(3,10) 1.5022 estimate D2E/DX2 ! ! R8 R(4,5) 1.4054 estimate D2E/DX2 ! ! R9 R(4,11) 1.4836 estimate D2E/DX2 ! ! R10 R(5,6) 1.3956 estimate D2E/DX2 ! ! R11 R(5,12) 1.0884 estimate D2E/DX2 ! ! R12 R(6,13) 1.0893 estimate D2E/DX2 ! ! R13 R(7,10) 1.1088 estimate D2E/DX2 ! ! R14 R(10,17) 1.4328 estimate D2E/DX2 ! ! R15 R(10,18) 1.107 estimate D2E/DX2 ! ! R16 R(11,14) 1.1129 estimate D2E/DX2 ! ! R17 R(11,15) 1.8415 estimate D2E/DX2 ! ! R18 R(11,19) 1.1059 estimate D2E/DX2 ! ! R19 R(15,16) 1.465 estimate D2E/DX2 ! ! R20 R(15,17) 1.821 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9002 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0468 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0521 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2322 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.828 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9397 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0392 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.7136 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2088 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.3053 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.5447 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.1258 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2982 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.96 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.7399 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2148 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9097 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.8755 estimate D2E/DX2 ! ! A19 A(3,10,7) 113.325 estimate D2E/DX2 ! ! A20 A(3,10,17) 108.922 estimate D2E/DX2 ! ! A21 A(3,10,18) 112.5771 estimate D2E/DX2 ! ! A22 A(7,10,17) 102.8244 estimate D2E/DX2 ! ! A23 A(7,10,18) 108.9867 estimate D2E/DX2 ! ! A24 A(17,10,18) 109.7377 estimate D2E/DX2 ! ! A25 A(4,11,14) 109.9049 estimate D2E/DX2 ! ! A26 A(4,11,15) 113.512 estimate D2E/DX2 ! ! A27 A(4,11,19) 112.4076 estimate D2E/DX2 ! ! A28 A(14,11,15) 108.5832 estimate D2E/DX2 ! ! A29 A(14,11,19) 104.7492 estimate D2E/DX2 ! ! A30 A(15,11,19) 107.2451 estimate D2E/DX2 ! ! A31 A(11,15,16) 103.2399 estimate D2E/DX2 ! ! A32 A(11,15,17) 77.1293 estimate D2E/DX2 ! ! A33 A(16,15,17) 74.7023 estimate D2E/DX2 ! ! A34 A(10,17,15) 110.9594 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.7618 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.1098 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.578 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.5504 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.6252 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.46 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.7147 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.2002 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0269 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -177.7573 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.8446 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 2.1142 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.8379 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 177.3746 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 176.9266 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.8609 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 81.2218 estimate D2E/DX2 ! ! D18 D(2,3,10,17) -164.991 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -43.0413 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -96.5272 estimate D2E/DX2 ! ! D21 D(4,3,10,17) 17.26 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 139.2097 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.9763 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.5231 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -177.2438 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 2.2568 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -81.2442 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 40.5687 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 162.5129 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 96.9536 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -141.2335 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -19.2893 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.2492 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.6657 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.7509 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.1639 estimate D2E/DX2 ! ! D37 D(3,10,17,15) -69.367 estimate D2E/DX2 ! ! D38 D(7,10,17,15) 51.118 estimate D2E/DX2 ! ! D39 D(18,10,17,15) 166.9781 estimate D2E/DX2 ! ! D40 D(4,11,15,16) -137.4219 estimate D2E/DX2 ! ! D41 D(4,11,15,17) -66.799 estimate D2E/DX2 ! ! D42 D(14,11,15,16) -14.8757 estimate D2E/DX2 ! ! D43 D(14,11,15,17) 55.7472 estimate D2E/DX2 ! ! D44 D(19,11,15,16) 97.8053 estimate D2E/DX2 ! ! D45 D(19,11,15,17) 168.4282 estimate D2E/DX2 ! ! D46 D(11,15,17,10) 86.2492 estimate D2E/DX2 ! ! D47 D(16,15,17,10) -165.9289 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 -3.168655 0.455809 0.086778 2 6 0 -2.060238 1.284338 -0.097802 3 6 0 -0.779380 0.731264 -0.223605 4 6 0 -0.605326 -0.665212 -0.163588 5 6 0 -1.724912 -1.489831 0.040802 6 6 0 -2.998013 -0.931189 0.162369 7 1 0 0.795408 2.019989 0.591473 8 1 0 -4.163347 0.888354 0.177295 9 1 0 -2.192692 2.364857 -0.141930 10 6 0 0.426567 1.614607 -0.372371 11 6 0 0.737627 -1.266484 -0.353312 12 1 0 -1.601603 -2.569742 0.096712 13 1 0 -3.861650 -1.577152 0.315193 14 1 0 0.969852 -1.340065 -1.439237 15 16 0 2.087435 -0.325056 0.472982 16 8 0 3.157638 -0.325173 -0.527403 17 8 0 1.530014 0.821766 -0.827024 18 1 0 0.254909 2.453616 -1.073889 19 1 0 0.789643 -2.307283 0.016881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396108 0.000000 3 C 2.425046 1.400826 0.000000 4 C 2.808919 2.433483 1.408560 0.000000 5 C 2.423226 2.797797 2.428416 1.405434 0.000000 6 C 1.399499 2.419849 2.799117 2.429391 1.395581 7 H 4.291290 3.028365 2.192059 3.121294 4.355926 8 H 1.088440 2.157672 3.411251 3.897343 3.408865 9 H 2.156218 1.089501 2.161654 3.420748 3.887265 10 C 3.805161 2.523621 1.502243 2.511169 3.799620 11 C 4.291738 3.794737 2.511798 1.483592 2.503859 12 H 3.407302 3.886144 3.416913 2.165077 1.088365 13 H 2.159941 3.406431 3.888377 3.415335 2.156053 14 H 4.762471 4.227101 2.971191 2.136327 3.078100 15 S 5.327794 4.485436 3.133636 2.787811 4.009672 16 O 6.403837 5.477345 4.087599 3.795772 5.051592 17 O 4.800671 3.692647 2.388640 2.685317 4.085479 18 H 4.130275 2.771257 2.181567 3.360913 4.551154 19 H 4.827803 4.586362 3.428182 2.162153 2.644199 6 7 8 9 10 6 C 0.000000 7 H 4.825311 0.000000 8 H 2.160778 5.103076 0.000000 9 H 3.406620 3.096054 2.483032 0.000000 10 C 4.300555 1.108771 4.679411 2.734318 0.000000 11 C 3.785942 3.420068 5.380002 4.670984 2.897897 12 H 2.153863 5.201546 4.304353 4.975601 4.673573 13 H 1.089262 5.891005 2.487721 4.305092 5.389701 14 H 4.298404 3.929908 5.824840 5.040946 3.188016 15 S 5.130854 2.680040 6.374329 5.092469 2.689869 16 O 6.223751 3.511666 7.454265 6.000907 3.353436 17 O 4.955277 1.996877 5.781647 4.087667 1.432795 18 H 4.854559 1.803774 4.851443 2.620530 1.107036 19 H 4.032510 4.365258 5.896604 5.545127 3.957848 11 12 13 14 15 11 C 0.000000 12 H 2.715327 0.000000 13 H 4.657978 2.478060 0.000000 14 H 1.112913 3.237843 5.145643 0.000000 15 S 1.841475 4.334651 6.081468 2.436353 0.000000 16 O 2.602466 5.298866 7.179681 2.578343 1.464959 17 O 2.283214 4.707721 6.010782 2.315621 1.820971 18 H 3.819868 5.481885 5.926441 3.877710 3.670419 19 H 1.105898 2.406931 4.717691 1.757346 2.412782 16 17 18 19 16 O 0.000000 17 O 2.013555 0.000000 18 H 4.055385 2.085610 0.000000 19 H 3.135667 3.324345 4.913438 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.189142 0.442844 0.124831 2 6 0 -2.082938 1.293778 0.088206 3 6 0 -0.792110 0.767050 -0.048306 4 6 0 -0.605767 -0.625518 -0.148676 5 6 0 -1.723996 -1.475014 -0.092409 6 6 0 -3.006957 -0.942205 0.040898 7 1 0 0.733532 1.957353 0.981606 8 1 0 -4.191310 0.855770 0.224086 9 1 0 -2.224998 2.371008 0.168253 10 6 0 0.409458 1.668646 -0.038687 11 6 0 0.750273 -1.192064 -0.351721 12 1 0 -1.591568 -2.553107 -0.161086 13 1 0 -3.869240 -1.606705 0.078320 14 1 0 1.028237 -1.133324 -1.427760 15 16 0 2.054393 -0.349152 0.638128 16 8 0 3.165218 -0.223039 -0.308587 17 8 0 1.539282 0.942405 -0.537659 18 1 0 0.258157 2.584887 -0.641299 19 1 0 0.797983 -2.269493 -0.107015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5538334 0.6837707 0.5695802 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -6.026604623779 0.836853579577 0.235895932809 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.936181620340 2.444886386151 0.166685262715 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 -1.496870641035 1.449514188901 -0.091284394200 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 -1.144734012500 -1.182057026594 -0.280956707170 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.257879983673 -2.787371563426 -0.174627775140 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.682325553175 -1.780509385796 0.077286706796 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.386174417323 3.698860382170 1.854966251358 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.920428164074 1.617170553160 0.423461336895 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.204636966748 4.480555629130 0.317952002019 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 0.773763841331 3.153284536692 -0.073108532393 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 1.417810040242 -2.252674195730 -0.664655525652 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 -3.007628568067 -4.824672736294 -0.304408592168 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 -7.311804526467 -3.036231599142 0.148002621911 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 1.943085714034 -2.141672111419 -2.698075853557 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 S15 Shell 15 SPD 6 bf 39 - 47 3.882239760495 -0.659800750872 1.205886836556 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 O16 Shell 16 SP 6 bf 48 - 51 5.981394337911 -0.421483341273 -0.583144653424 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 O17 Shell 17 SP 6 bf 52 - 55 2.908820936123 1.780887730762 -1.016028988227 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 H18 Shell 18 S 6 bf 56 - 56 0.487846353756 4.884728214836 -1.211879087815 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.507968697626 -4.288720553041 -0.202228736923 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9980272428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122134320223E-01 A.U. after 22 cycles NFock= 21 Conv=0.64D-08 -V/T= 0.9996 ********************************************************************** 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 -- -1.17408 -1.10702 -1.05021 -0.99701 -0.95994 Alpha occ. eigenvalues -- -0.90727 -0.84511 -0.79010 -0.78392 -0.72074 Alpha occ. eigenvalues -- -0.63805 -0.60388 -0.59085 -0.58425 -0.56664 Alpha occ. eigenvalues -- -0.53979 -0.52671 -0.52367 -0.50647 -0.48658 Alpha occ. eigenvalues -- -0.46624 -0.45787 -0.44775 -0.43593 -0.38499 Alpha occ. eigenvalues -- -0.37397 -0.35939 -0.34784 -0.33951 Alpha virt. eigenvalues -- -0.02438 0.00424 0.00443 0.02426 0.03714 Alpha virt. eigenvalues -- 0.08989 0.12565 0.13407 0.13861 0.16087 Alpha virt. eigenvalues -- 0.16889 0.17071 0.17523 0.17932 0.18428 Alpha virt. eigenvalues -- 0.18563 0.18815 0.19476 0.19891 0.20192 Alpha virt. eigenvalues -- 0.20654 0.20913 0.21663 0.21972 0.22157 Alpha virt. eigenvalues -- 0.22283 0.22727 0.24180 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17408 -1.10702 -1.05021 -0.99701 -0.95994 1 1 C 1S 0.00855 0.31014 -0.25140 -0.27708 0.13414 2 1PX 0.00714 0.11724 -0.04428 -0.05363 -0.06785 3 1PY -0.00220 -0.04409 0.05106 -0.05085 -0.17378 4 1PZ -0.00053 -0.01037 0.00545 0.00025 -0.00397 5 2 C 1S 0.01704 0.33525 -0.11645 -0.32864 -0.26982 6 1PX 0.01211 0.03774 0.09124 0.02376 -0.14802 7 1PY -0.00905 -0.12218 0.06755 0.02110 -0.02457 8 1PZ -0.00091 -0.00866 -0.00323 -0.00195 0.00804 9 3 C 1S 0.07602 0.39944 0.14148 -0.11532 -0.37295 10 1PX 0.03429 -0.06041 0.17896 0.08173 0.04790 11 1PY -0.02364 -0.07307 0.04973 -0.18519 -0.04603 12 1PZ -0.00044 0.00547 -0.00726 -0.02007 -0.01530 13 4 C 1S 0.10904 0.39314 0.03982 0.37642 -0.12913 14 1PX 0.04938 -0.08949 0.12534 0.07449 -0.07729 15 1PY 0.00944 0.05759 0.06582 -0.15314 -0.13624 16 1PZ 0.00010 0.01366 -0.00558 -0.01617 -0.00273 17 5 C 1S 0.03179 0.33671 -0.17947 0.25793 0.25641 18 1PX 0.02018 0.00380 0.07572 0.13923 -0.15375 19 1PY 0.01229 0.12872 -0.04337 0.00163 -0.00874 20 1PZ -0.00059 0.00692 -0.00858 -0.01212 0.01269 21 6 C 1S 0.01020 0.31246 -0.26674 -0.05568 0.39971 22 1PX 0.00848 0.10219 -0.04141 0.07278 0.02631 23 1PY 0.00276 0.07227 -0.05061 -0.11028 -0.02377 24 1PZ -0.00046 -0.00414 0.00048 -0.01209 -0.00294 25 7 H 1S 0.04259 0.07090 0.17123 -0.09446 -0.01914 26 8 H 1S 0.00109 0.08709 -0.08620 -0.11229 0.05928 27 9 H 1S 0.00426 0.09900 -0.02487 -0.14254 -0.12547 28 10 C 1S 0.08486 0.18841 0.41660 -0.21465 -0.06054 29 1PX 0.03329 -0.04376 0.10167 -0.00987 0.23726 30 1PY -0.05767 -0.06468 -0.10962 -0.00673 -0.02533 31 1PZ 0.00409 -0.00461 -0.03408 0.00894 -0.04941 32 11 C 1S 0.21625 0.12993 0.10235 0.42382 -0.10511 33 1PX 0.06644 -0.09234 -0.02002 -0.10273 0.02540 34 1PY 0.06251 0.03239 0.05106 -0.00527 -0.01552 35 1PZ 0.03296 0.00876 0.00691 0.01667 -0.00580 36 12 H 1S 0.01247 0.09926 -0.05654 0.12907 0.11127 37 13 H 1S 0.00158 0.08818 -0.09210 -0.02027 0.17904 38 14 H 1S 0.09342 0.04579 0.04101 0.16330 -0.03892 39 15 S 1S 0.57938 -0.06478 -0.03226 0.04779 -0.01789 40 1PX 0.12113 -0.10356 -0.17664 -0.13525 -0.02763 41 1PY 0.03312 0.00143 0.06150 -0.08995 0.08516 42 1PZ -0.27480 0.03562 0.02081 -0.00207 -0.01321 43 1D 0 0.00282 -0.00437 -0.00801 -0.00358 -0.00015 44 1D+1 -0.04710 0.02080 0.03638 0.02632 0.00886 45 1D-1 -0.00886 0.00239 -0.00104 0.00876 -0.01007 46 1D+2 0.03638 -0.00809 -0.01803 -0.00323 -0.01344 47 1D-2 0.01124 -0.00232 -0.00920 0.01195 -0.00943 48 16 O 1S 0.53724 -0.16733 -0.27452 -0.17680 -0.08108 49 1PX -0.24398 0.05050 0.05966 0.01149 0.00844 50 1PY -0.02812 0.00624 0.01662 -0.00963 0.02265 51 1PZ 0.17785 -0.04836 -0.06669 -0.04262 -0.01638 52 17 O 1S 0.24262 0.08531 0.50407 -0.18021 0.50030 53 1PX 0.01339 -0.07871 -0.19359 0.04442 -0.02854 54 1PY -0.10274 0.02549 0.08077 -0.07780 0.03861 55 1PZ 0.10169 0.02122 0.10772 -0.03674 0.05934 56 18 H 1S 0.01717 0.06625 0.14404 -0.10114 -0.04078 57 19 H 1S 0.07478 0.04835 0.02254 0.19748 -0.03789 6 7 8 9 10 O O O O O Eigenvalues -- -0.90727 -0.84511 -0.79010 -0.78392 -0.72074 1 1 C 1S 0.36220 -0.09134 0.23377 -0.13736 0.20151 2 1PX -0.00102 0.12174 -0.07374 0.12289 -0.05996 3 1PY 0.09729 0.17637 0.09953 0.21437 0.13486 4 1PZ 0.00640 -0.00159 0.00918 0.00210 0.01768 5 2 C 1S 0.21462 0.18868 -0.01228 0.32669 -0.10621 6 1PX -0.19390 -0.00167 -0.21364 -0.01986 -0.24281 7 1PY -0.02378 -0.03929 0.01228 0.17873 -0.05219 8 1PZ 0.01410 -0.00590 0.01000 0.01388 0.03048 9 3 C 1S -0.16072 0.03302 -0.19465 -0.18733 -0.17570 10 1PX -0.08407 -0.20491 0.07970 -0.15762 0.10865 11 1PY 0.00356 -0.17713 -0.01716 0.28883 -0.12214 12 1PZ 0.00340 -0.01084 -0.03348 0.03024 0.02878 13 4 C 1S -0.11349 0.19429 0.13566 -0.22036 0.16433 14 1PX 0.19183 -0.14825 0.09261 -0.07746 -0.13659 15 1PY -0.02676 0.01439 -0.18526 -0.29886 -0.10061 16 1PZ -0.01856 0.00766 -0.05382 -0.00935 0.06159 17 5 C 1S -0.31516 0.06582 -0.02969 0.32638 0.11803 18 1PX 0.01666 0.18351 0.19007 -0.00785 0.23832 19 1PY -0.01415 0.06177 -0.01650 -0.18728 0.05212 20 1PZ -0.00277 -0.01401 -0.02751 -0.00729 0.00059 21 6 C 1S -0.05368 -0.30953 -0.13056 -0.10729 -0.22447 22 1PX -0.13624 0.11692 -0.06255 0.17342 0.07458 23 1PY 0.17814 0.00721 0.13038 -0.19524 0.14949 24 1PZ 0.02023 -0.01027 0.00829 -0.02358 0.00726 25 7 H 1S -0.09749 -0.20933 0.05478 0.07971 0.18132 26 8 H 1S 0.18480 -0.06787 0.16814 -0.07993 0.15863 27 9 H 1S 0.09845 0.06026 0.01998 0.25468 -0.05921 28 10 C 1S -0.22607 -0.38811 0.14531 0.09756 0.15765 29 1PX 0.05344 0.10886 0.11365 0.03014 0.09912 30 1PY -0.02368 -0.10327 0.07417 0.14336 0.09634 31 1PZ -0.00599 -0.07089 -0.06737 0.01173 0.12329 32 11 C 1S 0.33800 -0.19486 0.18020 0.09090 -0.24266 33 1PX 0.09146 -0.09483 -0.19632 0.08526 -0.06403 34 1PY -0.00049 0.03564 -0.11847 -0.14867 0.09790 35 1PZ 0.01668 -0.01837 -0.09785 0.00282 0.15484 36 12 H 1S -0.13229 0.00546 0.01296 0.25871 0.03810 37 13 H 1S -0.02365 -0.19518 -0.07569 -0.05894 -0.19538 38 14 H 1S 0.14969 -0.08354 0.10095 0.04456 -0.20535 39 15 S 1S 0.17886 -0.13568 -0.41338 0.08236 0.31876 40 1PX -0.20471 0.05786 0.12981 -0.01456 0.01135 41 1PY -0.05620 0.12030 -0.03858 -0.04278 0.06407 42 1PZ -0.03413 -0.02784 -0.00435 0.00284 0.10691 43 1D 0 -0.00234 0.00732 -0.00398 -0.00167 -0.00947 44 1D+1 0.04424 -0.00748 -0.02803 0.00378 -0.00763 45 1D-1 0.00426 -0.02117 0.01303 0.00633 -0.00884 46 1D+2 -0.01745 -0.00701 0.02025 -0.00813 0.00116 47 1D-2 0.00958 -0.01111 0.00337 0.00571 -0.00794 48 16 O 1S -0.34063 0.06687 0.44317 -0.09093 -0.22573 49 1PX -0.02828 0.01062 0.14280 -0.02433 -0.08498 50 1PY -0.00152 0.04745 -0.02178 -0.01586 0.01411 51 1PZ -0.04584 -0.01777 -0.05993 0.01412 0.14052 52 17 O 1S 0.12048 0.43024 0.02162 0.02467 -0.20026 53 1PX 0.05454 0.10454 -0.12445 0.02482 -0.00707 54 1PY -0.11654 -0.05532 0.21406 0.05063 0.03996 55 1PZ 0.01595 -0.02820 -0.09100 0.01296 0.16752 56 18 H 1S -0.10978 -0.20345 0.10892 0.10879 0.07194 57 19 H 1S 0.15378 -0.11069 0.13455 0.13326 -0.15459 11 12 13 14 15 O O O O O Eigenvalues -- -0.63805 -0.60388 -0.59085 -0.58425 -0.56664 1 1 C 1S -0.03945 -0.02081 0.00285 -0.18417 0.05818 2 1PX 0.29022 0.06722 -0.26652 0.12987 -0.08439 3 1PY -0.16961 -0.16349 -0.20399 -0.03994 -0.04532 4 1PZ -0.03706 0.00793 -0.00832 0.01153 0.07514 5 2 C 1S -0.04109 -0.00850 -0.03592 0.18195 -0.03003 6 1PX 0.06604 0.11316 0.30086 -0.02736 0.17453 7 1PY -0.28081 -0.04749 0.09366 0.21935 -0.16668 8 1PZ -0.03446 0.03870 -0.05394 0.05307 0.08609 9 3 C 1S -0.06598 -0.05963 0.08040 -0.15664 0.14873 10 1PX -0.21169 -0.11440 -0.16002 -0.11673 -0.06894 11 1PY -0.05590 0.09218 0.16733 -0.13906 0.05836 12 1PZ -0.01741 0.12487 -0.05129 0.06749 0.21014 13 4 C 1S -0.08356 0.00968 0.08860 0.18504 -0.11017 14 1PX -0.19489 -0.01536 -0.10768 0.15315 -0.03975 15 1PY 0.00549 -0.14559 -0.19576 -0.04581 -0.01846 16 1PZ 0.01069 0.00463 -0.02639 0.07623 0.22557 17 5 C 1S -0.06751 -0.05444 -0.04293 -0.17711 0.02242 18 1PX -0.02844 0.07934 0.31481 -0.02093 0.10766 19 1PY 0.28395 0.12156 0.00352 0.17139 -0.21260 20 1PZ 0.01415 0.00620 -0.04121 0.05488 0.10261 21 6 C 1S -0.01472 0.03391 0.01135 0.17752 -0.06723 22 1PX 0.21873 -0.01212 -0.31398 -0.17393 -0.10363 23 1PY 0.22286 0.13896 0.12284 -0.15592 0.05190 24 1PZ -0.00878 0.01672 0.02002 0.03278 0.08586 25 7 H 1S 0.02646 0.30109 -0.12384 0.09301 0.07346 26 8 H 1S -0.23781 -0.09368 0.11543 -0.18692 0.07807 27 9 H 1S -0.20611 -0.04140 0.01924 0.24802 -0.14826 28 10 C 1S 0.04964 0.04594 -0.02318 -0.05315 -0.06469 29 1PX 0.17115 -0.03595 -0.12632 0.27872 0.06848 30 1PY 0.16295 0.19840 0.17735 0.05889 -0.24614 31 1PZ -0.09201 0.38530 -0.19304 0.08422 0.22250 32 11 C 1S 0.08032 0.05173 -0.05402 0.02411 0.00279 33 1PX 0.18989 -0.08539 -0.11225 -0.23894 0.07055 34 1PY -0.20533 -0.04417 -0.16456 0.03346 -0.29585 35 1PZ -0.00312 -0.12388 0.04048 0.21934 0.32989 36 12 H 1S -0.21459 -0.10164 0.00693 -0.21333 0.17142 37 13 H 1S -0.21000 -0.03344 0.12507 0.25294 0.00165 38 14 H 1S 0.05866 0.08210 -0.07329 -0.16653 -0.20610 39 15 S 1S 0.06800 -0.16636 0.09137 0.09285 0.01089 40 1PX 0.05058 -0.07188 0.19254 0.02852 -0.08881 41 1PY -0.19161 0.33755 -0.01827 -0.00010 -0.07730 42 1PZ 0.04396 -0.12228 0.06236 0.16442 0.09503 43 1D 0 -0.00928 0.02174 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0.85477 38 14 H 1S 0.00000 0.00000 0.77123 39 15 S 1S 0.00000 0.00000 0.00000 1.85083 40 1PX 0.00000 0.00000 0.00000 0.00000 0.75839 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.80751 42 1PZ 0.00000 1.07209 43 1D 0 0.00000 0.00000 0.08004 44 1D+1 0.00000 0.00000 0.00000 0.06979 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.01905 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.05757 47 1D-2 0.00000 0.11150 48 16 O 1S 0.00000 0.00000 1.88803 49 1PX 0.00000 0.00000 0.00000 1.53226 50 1PY 0.00000 0.00000 0.00000 0.00000 1.63607 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.56988 52 17 O 1S 0.00000 1.91333 53 1PX 0.00000 0.00000 1.49436 54 1PY 0.00000 0.00000 0.00000 1.60650 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.55177 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84583 57 19 H 1S 0.00000 0.84396 Gross orbital populations: 1 1 1 C 1S 1.10493 2 1PX 1.04989 3 1PY 0.98839 4 1PZ 1.01128 5 2 C 1S 1.10603 6 1PX 0.97488 7 1PY 1.06587 8 1PZ 1.00631 9 3 C 1S 1.10629 10 1PX 0.97729 11 1PY 0.98118 12 1PZ 1.00697 13 4 C 1S 1.08094 14 1PX 0.91769 15 1PY 0.94984 16 1PZ 0.97266 17 5 C 1S 1.10891 18 1PX 0.98461 19 1PY 1.06999 20 1PZ 1.03857 21 6 C 1S 1.10439 22 1PX 1.02457 23 1PY 1.00633 24 1PZ 0.99207 25 7 H 1S 0.88651 26 8 H 1S 0.85213 27 9 H 1S 0.85076 28 10 C 1S 1.09060 29 1PX 0.87608 30 1PY 1.00481 31 1PZ 1.08110 32 11 C 1S 1.13252 33 1PX 1.07124 34 1PY 1.14118 35 1PZ 1.19939 36 12 H 1S 0.84907 37 13 H 1S 0.85477 38 14 H 1S 0.77123 39 15 S 1S 1.85083 40 1PX 0.75839 41 1PY 0.80751 42 1PZ 1.07209 43 1D 0 0.08004 44 1D+1 0.06979 45 1D-1 0.01905 46 1D+2 0.05757 47 1D-2 0.11150 48 16 O 1S 1.88803 49 1PX 1.53226 50 1PY 1.63607 51 1PZ 1.56988 52 17 O 1S 1.91333 53 1PX 1.49436 54 1PY 1.60650 55 1PZ 1.55177 56 18 H 1S 0.84583 57 19 H 1S 0.84396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154485 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153092 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.071736 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.921125 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.202077 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127360 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.886510 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852126 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850757 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.052574 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.544327 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849066 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.854768 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.771227 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.826780 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.626235 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.565965 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845827 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843963 Mulliken charges: 1 1 C -0.154485 2 C -0.153092 3 C -0.071736 4 C 0.078875 5 C -0.202077 6 C -0.127360 7 H 0.113490 8 H 0.147874 9 H 0.149243 10 C -0.052574 11 C -0.544327 12 H 0.150934 13 H 0.145232 14 H 0.228773 15 S 1.173220 16 O -0.626235 17 O -0.565965 18 H 0.154173 19 H 0.156037 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006611 2 C -0.003849 3 C -0.071736 4 C 0.078875 5 C -0.051143 6 C 0.017872 10 C 0.215089 11 C -0.159517 15 S 1.173220 16 O -0.626235 17 O -0.565965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0941 Y= -1.6712 Z= 4.4196 Tot= 5.6479 N-N= 3.429980272428D+02 E-N=-6.146619064943D+02 KE=-3.432703805109D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174080 -0.927773 2 O -1.107018 -1.101071 3 O -1.050206 -0.965175 4 O -0.997010 -0.994662 5 O -0.959936 -0.914646 6 O -0.907267 -0.877642 7 O -0.845107 -0.815974 8 O -0.790100 -0.708650 9 O -0.783924 -0.778347 10 O -0.720738 -0.695348 11 O -0.638052 -0.609737 12 O -0.603884 -0.519120 13 O -0.590854 -0.528964 14 O -0.584254 -0.583748 15 O -0.566636 -0.559952 16 O -0.539794 -0.478904 17 O -0.526707 -0.495245 18 O -0.523665 -0.501996 19 O -0.506468 -0.453945 20 O -0.486581 -0.431187 21 O -0.466235 -0.434327 22 O -0.457871 -0.421530 23 O -0.447755 -0.435372 24 O -0.435925 -0.343298 25 O -0.384993 -0.285187 26 O -0.373968 -0.285309 27 O -0.359392 -0.373843 28 O -0.347841 -0.332195 29 O -0.339506 -0.310371 30 V -0.024382 -0.150444 31 V 0.004237 -0.270223 32 V 0.004427 -0.284831 33 V 0.024262 -0.122414 34 V 0.037142 -0.153988 35 V 0.089889 -0.241923 36 V 0.125655 -0.160897 37 V 0.134074 -0.178141 38 V 0.138613 -0.209939 39 V 0.160871 -0.149656 40 V 0.168888 -0.198716 41 V 0.170706 -0.200492 42 V 0.175233 -0.182645 43 V 0.179316 -0.194984 44 V 0.184284 -0.143820 45 V 0.185625 -0.183898 46 V 0.188153 -0.201438 47 V 0.194765 -0.239036 48 V 0.198909 -0.168117 49 V 0.201917 -0.245301 50 V 0.206544 -0.138168 51 V 0.209126 -0.248638 52 V 0.216635 -0.224180 53 V 0.219723 -0.232572 54 V 0.221566 -0.238470 55 V 0.222832 -0.231543 56 V 0.227266 -0.199815 57 V 0.241801 -0.040860 Total kinetic energy from orbitals=-3.432703805109D+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 -0.000351072 -0.000976544 0.000624606 2 6 0.001003084 0.000397951 0.000016114 3 6 -0.003633940 0.001183026 0.004793390 4 6 -0.002102735 0.002167587 0.002003802 5 6 0.001470109 -0.000125248 -0.000332789 6 6 -0.000994399 0.000708696 0.000059607 7 1 -0.011015466 0.008515329 0.002085167 8 1 0.000066348 -0.000065842 -0.000135298 9 1 0.000103625 -0.000275386 -0.000447789 10 6 0.012205119 -0.002432049 -0.001389750 11 6 0.001280339 -0.036159552 0.025305830 12 1 -0.000119988 0.000049579 -0.000266875 13 1 0.000185188 0.000121619 -0.000135532 14 1 0.001441180 0.003312912 -0.002273665 15 16 -0.027301446 0.021306678 -0.066845620 16 8 0.065383779 -0.042298735 0.019827181 17 8 -0.037662258 0.051891672 0.021271483 18 1 0.003840732 -0.004519236 -0.002163365 19 1 -0.003798196 -0.002802458 -0.001996498 ------------------------------------------------------------------- Cartesian Forces: Max 0.066845620 RMS 0.018322251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071950214 RMS 0.014307877 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 --- 0.01029 0.01266 0.01491 0.01654 0.02072 Eigenvalues --- 0.02088 0.02104 0.02117 0.02118 0.02129 Eigenvalues --- 0.02726 0.04043 0.05541 0.06099 0.06714 Eigenvalues --- 0.07363 0.10185 0.10508 0.11745 0.12074 Eigenvalues --- 0.15710 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.17680 0.20251 0.21999 0.22073 0.22628 Eigenvalues --- 0.23784 0.24109 0.24646 0.31360 0.32294 Eigenvalues --- 0.32730 0.32916 0.33038 0.33194 0.34870 Eigenvalues --- 0.34898 0.34994 0.35002 0.38877 0.40344 Eigenvalues --- 0.41506 0.44385 0.45293 0.45847 0.46186 Eigenvalues --- 0.89559 RFO step: Lambda=-9.28969588D-02 EMin= 1.02905935D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.680 Iteration 1 RMS(Cart)= 0.06309920 RMS(Int)= 0.00555896 Iteration 2 RMS(Cart)= 0.00417120 RMS(Int)= 0.00183373 Iteration 3 RMS(Cart)= 0.00005305 RMS(Int)= 0.00183330 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00183330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63826 0.00005 0.00000 -0.00071 -0.00067 2.63759 R2 2.64467 -0.00150 0.00000 -0.00348 -0.00338 2.64129 R3 2.05685 -0.00010 0.00000 -0.00015 -0.00015 2.05670 R4 2.64718 -0.00045 0.00000 0.00027 0.00021 2.64739 R5 2.05886 -0.00027 0.00000 -0.00041 -0.00041 2.05845 R6 2.66179 0.01166 0.00000 0.01929 0.01840 2.68020 R7 2.83883 0.00591 0.00000 0.01152 0.01095 2.84978 R8 2.65589 -0.00015 0.00000 0.00061 0.00057 2.65646 R9 2.80358 0.00994 0.00000 0.01727 0.01701 2.82059 R10 2.63727 0.00040 0.00000 -0.00034 -0.00027 2.63699 R11 2.05671 -0.00008 0.00000 -0.00012 -0.00012 2.05659 R12 2.05841 -0.00024 0.00000 -0.00037 -0.00037 2.05804 R13 2.09527 0.00126 0.00000 0.00204 0.00204 2.09731 R14 2.70759 -0.00898 0.00000 -0.01411 -0.01379 2.69380 R15 2.09200 -0.00265 0.00000 -0.00427 -0.00427 2.08773 R16 2.10310 0.00230 0.00000 0.00376 0.00376 2.10686 R17 3.47988 0.00288 0.00000 0.00419 0.00465 3.48453 R18 2.08984 0.00179 0.00000 0.00288 0.00288 2.09272 R19 2.76837 0.03423 0.00000 0.02354 0.02354 2.79191 R20 3.44114 0.02383 0.00000 0.04476 0.04533 3.48647 A1 2.09265 0.00034 0.00000 -0.00094 -0.00099 2.09166 A2 2.09521 -0.00015 0.00000 0.00052 0.00054 2.09575 A3 2.09530 -0.00020 0.00000 0.00040 0.00042 2.09573 A4 2.09845 0.00152 0.00000 0.00596 0.00574 2.10419 A5 2.09139 -0.00063 0.00000 -0.00264 -0.00254 2.08886 A6 2.09334 -0.00089 0.00000 -0.00333 -0.00322 2.09012 A7 2.09508 -0.00141 0.00000 -0.00435 -0.00406 2.09102 A8 2.10685 -0.00659 0.00000 -0.02373 -0.02298 2.08387 A9 2.08059 0.00785 0.00000 0.02753 0.02637 2.10695 A10 2.08227 -0.00318 0.00000 -0.00744 -0.00734 2.07493 A11 2.10390 0.01296 0.00000 0.03704 0.03640 2.14031 A12 2.09659 -0.00977 0.00000 -0.02945 -0.02893 2.06766 A13 2.09960 0.00209 0.00000 0.00708 0.00691 2.10651 A14 2.09370 -0.00097 0.00000 -0.00334 -0.00327 2.09043 A15 2.08986 -0.00114 0.00000 -0.00379 -0.00372 2.08614 A16 2.09814 0.00058 0.00000 -0.00051 -0.00053 2.09761 A17 2.09282 -0.00028 0.00000 0.00030 0.00031 2.09313 A18 2.09222 -0.00031 0.00000 0.00021 0.00022 2.09244 A19 1.97790 -0.01264 0.00000 -0.02679 -0.02786 1.95003 A20 1.90105 -0.00222 0.00000 -0.00070 0.00003 1.90108 A21 1.96484 0.00940 0.00000 0.01309 0.01369 1.97853 A22 1.79463 0.01406 0.00000 0.04739 0.04731 1.84194 A23 1.90218 -0.00139 0.00000 -0.00592 -0.00575 1.89643 A24 1.91528 -0.00710 0.00000 -0.02516 -0.02532 1.88997 A25 1.91820 0.00493 0.00000 0.01068 0.01021 1.92842 A26 1.98116 -0.00651 0.00000 -0.01470 -0.01362 1.96754 A27 1.96188 -0.00386 0.00000 -0.01216 -0.01255 1.94933 A28 1.89513 -0.00807 0.00000 -0.02285 -0.02385 1.87128 A29 1.82822 -0.00020 0.00000 0.00228 0.00260 1.83082 A30 1.87178 0.01407 0.00000 0.03778 0.03817 1.90995 A31 1.80188 0.05000 0.00000 0.09980 0.08953 1.89140 A32 1.34616 0.02427 0.00000 0.08415 0.08278 1.42894 A33 1.30380 0.07195 0.00000 0.23855 0.23425 1.53805 A34 1.93661 0.01465 0.00000 0.03343 0.03418 1.97079 D1 0.01330 0.00072 0.00000 0.00272 0.00276 0.01606 D2 -3.12606 0.00213 0.00000 0.00778 0.00799 -3.11807 D3 -3.13423 -0.00037 0.00000 -0.00120 -0.00127 -3.13550 D4 0.00961 0.00104 0.00000 0.00386 0.00396 0.01356 D5 -0.01091 -0.00105 0.00000 -0.00397 -0.00409 -0.01500 D6 3.13217 -0.00068 0.00000 -0.00257 -0.00265 3.12952 D7 3.13661 0.00004 0.00000 -0.00005 -0.00006 3.13655 D8 -0.00349 0.00040 0.00000 0.00134 0.00138 -0.00211 D9 -0.00047 0.00132 0.00000 0.00559 0.00574 0.00527 D10 -3.10245 0.00547 0.00000 0.02100 0.02149 -3.08096 D11 3.13888 -0.00009 0.00000 0.00052 0.00051 3.13939 D12 0.03690 0.00406 0.00000 0.01594 0.01626 0.05316 D13 -0.01462 -0.00299 0.00000 -0.01246 -0.01268 -0.02730 D14 3.09577 -0.00251 0.00000 -0.00766 -0.00778 3.08799 D15 3.08795 -0.00739 0.00000 -0.02879 -0.02977 3.05818 D16 -0.08484 -0.00692 0.00000 -0.02399 -0.02487 -0.10971 D17 1.41759 -0.00664 0.00000 -0.02895 -0.02906 1.38852 D18 -2.87964 0.00208 0.00000 0.01361 0.01296 -2.86668 D19 -0.75121 -0.00226 0.00000 -0.01015 -0.01016 -0.76137 D20 -1.68472 -0.00233 0.00000 -0.01296 -0.01247 -1.69719 D21 0.30124 0.00640 0.00000 0.02960 0.02955 0.33079 D22 2.42967 0.00206 0.00000 0.00584 0.00643 2.43610 D23 0.01704 0.00269 0.00000 0.01130 0.01150 0.02854 D24 -3.13327 0.00100 0.00000 0.00450 0.00453 -3.12873 D25 -3.09349 0.00180 0.00000 0.00531 0.00563 -3.08785 D26 0.03939 0.00011 0.00000 -0.00149 -0.00133 0.03805 D27 -1.41798 -0.00335 0.00000 -0.02399 -0.02450 -1.44248 D28 0.70806 -0.01469 0.00000 -0.05592 -0.05713 0.65093 D29 2.83639 -0.00391 0.00000 -0.02625 -0.02653 2.80986 D30 1.69216 -0.00275 0.00000 -0.01875 -0.01924 1.67292 D31 -2.46499 -0.01409 0.00000 -0.05067 -0.05187 -2.51686 D32 -0.33666 -0.00331 0.00000 -0.02100 -0.02127 -0.35793 D33 -0.00435 -0.00071 0.00000 -0.00316 -0.00320 -0.00755 D34 3.13576 -0.00108 0.00000 -0.00455 -0.00465 3.13111 D35 -3.13725 0.00098 0.00000 0.00362 0.00375 -3.13350 D36 0.00286 0.00061 0.00000 0.00223 0.00230 0.00516 D37 -1.21068 0.01687 0.00000 0.05153 0.05340 -1.15728 D38 0.89218 0.00871 0.00000 0.04545 0.04669 0.93887 D39 2.91432 0.01124 0.00000 0.05205 0.05269 2.96701 D40 -2.39846 -0.03691 0.00000 -0.15261 -0.15444 -2.55290 D41 -1.16586 0.03237 0.00000 0.09975 0.10139 -1.06447 D42 -0.25963 -0.04088 0.00000 -0.16554 -0.16724 -0.42687 D43 0.97297 0.02840 0.00000 0.08681 0.08859 1.06156 D44 1.70702 -0.03801 0.00000 -0.15513 -0.15732 1.54971 D45 2.93963 0.03127 0.00000 0.09722 0.09851 3.03814 D46 1.50533 -0.01584 0.00000 -0.06370 -0.07073 1.43461 D47 -2.89601 0.00618 0.00000 -0.06378 -0.05268 -2.94869 Item Value Threshold Converged? Maximum Force 0.071950 0.000450 NO RMS Force 0.014308 0.000300 NO Maximum Displacement 0.334718 0.001800 NO RMS Displacement 0.064492 0.001200 NO Predicted change in Energy=-5.216718D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.171396 0.451831 0.084083 2 6 0 -2.068477 1.285744 -0.106395 3 6 0 -0.781528 0.746925 -0.233124 4 6 0 -0.596482 -0.658008 -0.174023 5 6 0 -1.714443 -1.481533 0.045212 6 6 0 -2.990999 -0.931610 0.168617 7 1 0 0.710092 2.081899 0.626006 8 1 0 -4.168422 0.878493 0.175882 9 1 0 -2.209379 2.365001 -0.149851 10 6 0 0.400425 1.674992 -0.359033 11 6 0 0.735384 -1.303239 -0.368040 12 1 0 -1.587244 -2.560714 0.105166 13 1 0 -3.849249 -1.582696 0.328506 14 1 0 0.958757 -1.418330 -1.454257 15 16 0 2.114156 -0.328104 0.372364 16 8 0 3.313660 -0.502298 -0.472385 17 8 0 1.521217 0.934160 -0.835520 18 1 0 0.223353 2.518593 -1.050060 19 1 0 0.753851 -2.333694 0.037176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395752 0.000000 3 C 2.428821 1.400936 0.000000 4 C 2.815767 2.439162 1.418299 0.000000 5 C 2.421182 2.793948 2.431836 1.405736 0.000000 6 C 1.397712 2.417300 2.803683 2.434332 1.395436 7 H 4.244615 2.981731 2.178347 3.139152 4.348993 8 H 1.088360 2.157615 3.414036 3.904103 3.407171 9 H 2.154163 1.089283 2.159598 3.426456 3.883148 10 C 3.801366 2.512134 1.508037 2.543805 3.820960 11 C 4.306695 3.825301 2.553898 1.492593 2.490826 12 H 3.403735 3.882213 3.421124 2.163295 1.088303 13 H 2.158362 3.404150 3.892746 3.418783 2.155897 14 H 4.787709 4.277019 3.034483 2.153104 3.065681 15 S 5.350558 4.508673 3.147585 2.784769 4.011932 16 O 6.578448 5.683172 4.288167 3.924599 5.148653 17 O 4.806134 3.679828 2.387587 2.730792 4.132887 18 H 4.133050 2.768195 2.194534 3.395639 4.577738 19 H 4.813410 4.592001 3.452631 2.162389 2.611267 6 7 8 9 10 6 C 0.000000 7 H 4.794635 0.000000 8 H 2.159364 5.044869 0.000000 9 H 3.402939 3.034042 2.480656 0.000000 10 C 4.309820 1.109851 4.668502 2.707572 0.000000 11 C 3.783126 3.528162 5.394730 4.709057 2.997021 12 H 2.151402 5.206043 4.300653 4.971393 4.701863 13 H 1.089069 5.857078 2.486486 4.301431 5.398608 14 H 4.297812 4.079330 5.849848 5.104131 3.328647 15 S 5.144739 2.800686 6.400412 5.120398 2.735729 16 O 6.351687 3.829243 7.635993 6.231324 3.638734 17 O 4.984925 2.027630 5.779102 4.053985 1.425498 18 H 4.870435 1.799114 4.845673 2.598490 1.104778 19 H 4.000877 4.454896 5.879299 5.558187 4.043693 11 12 13 14 15 11 C 0.000000 12 H 2.683238 0.000000 13 H 4.645658 2.474483 0.000000 14 H 1.114903 3.196711 5.130516 0.000000 15 S 1.843936 4.330855 6.094106 2.420761 0.000000 16 O 2.701833 5.346916 7.288070 2.710859 1.477415 17 O 2.417028 4.770908 6.044123 2.496679 1.844959 18 H 3.915830 5.514722 5.941978 4.025364 3.701636 19 H 1.107420 2.353059 4.673051 1.761888 2.446461 16 17 18 19 16 O 0.000000 17 O 2.325540 0.000000 18 H 4.359987 2.059345 0.000000 19 H 3.188462 3.468331 5.000820 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.215279 0.388634 0.112834 2 6 0 -2.128301 1.263101 0.069144 3 6 0 -0.822508 0.770766 -0.053867 4 6 0 -0.601574 -0.627488 -0.141306 5 6 0 -1.705170 -1.495181 -0.068650 6 6 0 -3.000742 -0.991210 0.052789 7 1 0 0.590910 2.034670 1.018510 8 1 0 -4.226869 0.779936 0.202817 9 1 0 -2.296862 2.337039 0.138305 10 6 0 0.337845 1.733345 -0.019243 11 6 0 0.755083 -1.217032 -0.340685 12 1 0 -1.551048 -2.571189 -0.122088 13 1 0 -3.847059 -1.675140 0.098130 14 1 0 1.030845 -1.205201 -1.420881 15 16 0 2.071175 -0.299916 0.568655 16 8 0 3.312304 -0.351859 -0.231129 17 8 0 1.499250 1.075600 -0.519797 18 1 0 0.169206 2.644583 -0.620693 19 1 0 0.783540 -2.285583 -0.051260 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4870150 0.6704054 0.5522760 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 340.1099942603 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:\Y3\TS\Exercise 3\DA\Attempt 2\initial_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.002479 0.000345 -0.006381 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.501980623937E-01 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 0.9985 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 -0.000834759 -0.000804414 0.000787943 2 6 0.002198516 0.000082662 0.000095431 3 6 -0.001096049 -0.005589631 0.004412797 4 6 0.001072790 0.006991425 0.000742352 5 6 0.001907614 0.000376939 -0.001396300 6 6 -0.001209763 0.000490680 0.000027716 7 1 -0.006982487 0.005217617 0.001013982 8 1 -0.000066567 0.000082072 -0.000218541 9 1 -0.000091443 0.000084460 -0.000568407 10 6 0.010493142 -0.013159717 0.006504285 11 6 0.006198620 -0.013629822 0.014806391 12 1 -0.000161498 -0.000329896 -0.000033809 13 1 0.000047893 -0.000101582 0.000003082 14 1 -0.001586661 0.002106085 -0.000719315 15 16 -0.017350874 0.025243939 -0.062207052 16 8 0.000560986 -0.012692182 0.020397749 17 8 0.004453092 0.008986301 0.020877178 18 1 0.003160767 -0.003697313 -0.003516290 19 1 -0.000713319 0.000342375 -0.001009192 ------------------------------------------------------------------- Cartesian Forces: Max 0.062207052 RMS 0.011026601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021479059 RMS 0.005610013 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= -3.80D-02 DEPred=-5.22D-02 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 5.0454D-01 1.3993D+00 Trust test= 7.28D-01 RLast= 4.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00996 0.01278 0.01485 0.01660 0.02072 Eigenvalues --- 0.02088 0.02104 0.02117 0.02118 0.02129 Eigenvalues --- 0.02574 0.04579 0.05740 0.06722 0.06816 Eigenvalues --- 0.07444 0.10062 0.10751 0.11685 0.12692 Eigenvalues --- 0.15923 0.15999 0.15999 0.16000 0.16008 Eigenvalues --- 0.17770 0.21344 0.21999 0.22509 0.22720 Eigenvalues --- 0.24011 0.24634 0.31351 0.32055 0.32365 Eigenvalues --- 0.32729 0.32914 0.33051 0.34453 0.34874 Eigenvalues --- 0.34899 0.34994 0.35008 0.38883 0.41377 Eigenvalues --- 0.41494 0.44648 0.45319 0.45848 0.46184 Eigenvalues --- 0.92574 RFO step: Lambda=-5.84469280D-02 EMin= 9.95592747D-03 Quartic linear search produced a step of 1.42341. Iteration 1 RMS(Cart)= 0.08753880 RMS(Int)= 0.03713960 Iteration 2 RMS(Cart)= 0.03808158 RMS(Int)= 0.01286105 Iteration 3 RMS(Cart)= 0.00305081 RMS(Int)= 0.01246246 Iteration 4 RMS(Cart)= 0.00003256 RMS(Int)= 0.01246242 Iteration 5 RMS(Cart)= 0.00000124 RMS(Int)= 0.01246242 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01246242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63759 0.00087 -0.00096 0.00434 0.00402 2.64161 R2 2.64129 -0.00076 -0.00480 -0.00014 -0.00372 2.63757 R3 2.05670 0.00007 -0.00021 0.00064 0.00043 2.05713 R4 2.64739 -0.00090 0.00030 -0.00268 -0.00295 2.64443 R5 2.05845 0.00012 -0.00059 0.00128 0.00070 2.05914 R6 2.68020 -0.00407 0.02619 -0.04294 -0.02722 2.65297 R7 2.84978 0.00226 0.01558 0.00658 0.01624 2.86602 R8 2.65646 -0.00061 0.00081 -0.00308 -0.00290 2.65355 R9 2.82059 -0.00109 0.02421 -0.03895 -0.02053 2.80006 R10 2.63699 0.00080 -0.00039 0.00231 0.00249 2.63948 R11 2.05659 0.00031 -0.00017 0.00188 0.00171 2.05831 R12 2.05804 0.00002 -0.00052 0.00069 0.00016 2.05821 R13 2.09731 0.00086 0.00290 0.00202 0.00493 2.10224 R14 2.69380 -0.00998 -0.01963 -0.01930 -0.03138 2.66242 R15 2.08773 -0.00113 -0.00607 -0.00021 -0.00629 2.08144 R16 2.10686 0.00017 0.00535 -0.00463 0.00072 2.10758 R17 3.48453 -0.00848 0.00662 -0.07335 -0.05785 3.42668 R18 2.09272 -0.00070 0.00409 -0.00839 -0.00430 2.08842 R19 2.79191 -0.00971 0.03350 -0.06334 -0.02984 2.76207 R20 3.48647 -0.02148 0.06452 -0.23839 -0.17169 3.31478 A1 2.09166 -0.00075 -0.00141 -0.00421 -0.00590 2.08576 A2 2.09575 0.00030 0.00077 0.00125 0.00215 2.09790 A3 2.09573 0.00045 0.00060 0.00299 0.00373 2.09945 A4 2.10419 0.00048 0.00817 0.00384 0.00986 2.11405 A5 2.08886 -0.00026 -0.00361 -0.00245 -0.00500 2.08386 A6 2.09012 -0.00023 -0.00459 -0.00140 -0.00494 2.08518 A7 2.09102 0.00031 -0.00578 -0.00335 -0.00704 2.08398 A8 2.08387 -0.00245 -0.03272 -0.01242 -0.03684 2.04703 A9 2.10695 0.00203 0.03753 0.01536 0.04188 2.14884 A10 2.07493 0.00027 -0.01045 0.01296 0.00512 2.08005 A11 2.14031 0.00241 0.05182 -0.02255 0.01756 2.15786 A12 2.06766 -0.00267 -0.04118 0.00955 -0.02260 2.04506 A13 2.10651 0.00042 0.00984 -0.00226 0.00526 2.11177 A14 2.09043 -0.00001 -0.00465 0.00288 -0.00067 2.08976 A15 2.08614 -0.00042 -0.00529 -0.00071 -0.00492 2.08122 A16 2.09761 -0.00078 -0.00075 -0.00729 -0.00842 2.08919 A17 2.09313 0.00050 0.00044 0.00476 0.00537 2.09850 A18 2.09244 0.00028 0.00031 0.00252 0.00301 2.09545 A19 1.95003 -0.00770 -0.03966 -0.01836 -0.07161 1.87843 A20 1.90108 0.00459 0.00005 0.08352 0.09080 1.99188 A21 1.97853 0.00365 0.01948 -0.03026 -0.00679 1.97173 A22 1.84194 0.00750 0.06735 0.06307 0.12715 1.96909 A23 1.89643 0.00022 -0.00818 -0.00596 -0.01206 1.88437 A24 1.88997 -0.00805 -0.03603 -0.08783 -0.12397 1.76600 A25 1.92842 0.00371 0.01454 -0.02041 -0.01880 1.90962 A26 1.96754 -0.00883 -0.01939 -0.04576 -0.05164 1.91590 A27 1.94933 -0.00077 -0.01786 0.02195 0.00742 1.95676 A28 1.87128 -0.00222 -0.03395 0.01478 -0.02175 1.84953 A29 1.83082 -0.00028 0.00370 0.01368 0.01913 1.84994 A30 1.90995 0.00903 0.05433 0.01993 0.06699 1.97694 A31 1.89140 0.01187 0.12743 -0.08742 -0.04146 1.84995 A32 1.42894 0.01860 0.11783 0.15806 0.27002 1.69897 A33 1.53805 0.01492 0.33343 0.04643 0.37807 1.91612 A34 1.97079 -0.00465 0.04866 -0.10328 -0.05615 1.91464 D1 0.01606 0.00039 0.00393 -0.00214 0.00135 0.01741 D2 -3.11807 0.00114 0.01137 -0.00123 0.00938 -3.10868 D3 -3.13550 -0.00016 -0.00181 0.00065 -0.00103 -3.13653 D4 0.01356 0.00059 0.00564 0.00156 0.00700 0.02056 D5 -0.01500 -0.00065 -0.00583 -0.00378 -0.00920 -0.02420 D6 3.12952 -0.00042 -0.00377 0.00070 -0.00245 3.12707 D7 3.13655 -0.00010 -0.00009 -0.00656 -0.00680 3.12975 D8 -0.00211 0.00013 0.00197 -0.00209 -0.00005 -0.00216 D9 0.00527 0.00094 0.00818 0.01160 0.01925 0.02452 D10 -3.08096 0.00331 0.03059 0.01941 0.04892 -3.03204 D11 3.13939 0.00019 0.00073 0.01069 0.01121 -3.13258 D12 0.05316 0.00256 0.02314 0.01850 0.04088 0.09404 D13 -0.02730 -0.00197 -0.01805 -0.01505 -0.03149 -0.05879 D14 3.08799 -0.00126 -0.01108 -0.01663 -0.02838 3.05961 D15 3.05818 -0.00451 -0.04237 -0.02387 -0.06563 2.99255 D16 -0.10971 -0.00381 -0.03540 -0.02545 -0.06252 -0.17223 D17 1.38852 -0.00494 -0.04137 -0.07382 -0.11297 1.27555 D18 -2.86668 0.00259 0.01844 0.04382 0.05868 -2.80800 D19 -0.76137 -0.00202 -0.01446 -0.02869 -0.04162 -0.80300 D20 -1.69719 -0.00249 -0.01776 -0.06532 -0.08039 -1.77758 D21 0.33079 0.00504 0.04206 0.05232 0.09126 0.42205 D22 2.43610 0.00043 0.00915 -0.02019 -0.00904 2.42706 D23 0.02854 0.00171 0.01637 0.00920 0.02410 0.05264 D24 -3.12873 0.00075 0.00645 0.00236 0.00765 -3.12108 D25 -3.08785 0.00096 0.00802 0.01121 0.02061 -3.06725 D26 0.03805 0.00000 -0.00190 0.00437 0.00416 0.04221 D27 -1.44248 -0.00307 -0.03487 -0.04465 -0.07683 -1.51930 D28 0.65093 -0.00926 -0.08132 -0.07083 -0.14753 0.50341 D29 2.80986 -0.00459 -0.03776 -0.06224 -0.09312 2.71674 D30 1.67292 -0.00233 -0.02738 -0.04617 -0.07339 1.59953 D31 -2.51686 -0.00851 -0.07383 -0.07235 -0.14409 -2.66095 D32 -0.35793 -0.00385 -0.03027 -0.06377 -0.08969 -0.44762 D33 -0.00755 -0.00039 -0.00456 0.00049 -0.00335 -0.01090 D34 3.13111 -0.00062 -0.00662 -0.00399 -0.01009 3.12102 D35 -3.13350 0.00056 0.00533 0.00728 0.01299 -3.12051 D36 0.00516 0.00033 0.00327 0.00281 0.00625 0.01141 D37 -1.15728 0.00838 0.07602 0.07464 0.15761 -0.99966 D38 0.93887 0.00587 0.06646 0.13161 0.21274 1.15161 D39 2.96701 0.00611 0.07500 0.11509 0.19362 -3.12256 D40 -2.55290 -0.01360 -0.21983 -0.12438 -0.33486 -2.88776 D41 -1.06447 0.00673 0.14432 -0.00536 0.15030 -0.91418 D42 -0.42687 -0.01599 -0.23805 -0.16836 -0.40052 -0.82738 D43 1.06156 0.00433 0.12610 -0.04934 0.08464 1.14620 D44 1.54971 -0.01305 -0.22393 -0.13500 -0.35620 1.19350 D45 3.03814 0.00727 0.14022 -0.01598 0.12895 -3.11610 D46 1.43461 -0.00773 -0.10067 -0.09823 -0.22344 1.21117 D47 -2.94869 0.00033 -0.07499 -0.20755 -0.20390 3.13060 Item Value Threshold Converged? Maximum Force 0.021479 0.000450 NO RMS Force 0.005610 0.000300 NO Maximum Displacement 0.556692 0.001800 NO RMS Displacement 0.104134 0.001200 NO Predicted change in Energy=-4.105176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.153005 0.441254 0.067883 2 6 0 -2.042887 1.268136 -0.126985 3 6 0 -0.753825 0.734643 -0.236305 4 6 0 -0.576558 -0.656811 -0.178410 5 6 0 -1.689449 -1.479389 0.059532 6 6 0 -2.971924 -0.938457 0.176052 7 1 0 0.535277 2.144288 0.717958 8 1 0 -4.149667 0.872019 0.146164 9 1 0 -2.182691 2.347468 -0.180255 10 6 0 0.401408 1.715251 -0.299672 11 6 0 0.728825 -1.327150 -0.383679 12 1 0 -1.559196 -2.558775 0.125359 13 1 0 -3.826957 -1.592518 0.341526 14 1 0 0.882138 -1.514608 -1.472355 15 16 0 2.072877 -0.221947 0.126401 16 8 0 3.298291 -0.796887 -0.425098 17 8 0 1.590517 1.171186 -0.824072 18 1 0 0.220994 2.547508 -0.998238 19 1 0 0.769107 -2.317799 0.104520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397880 0.000000 3 C 2.436119 1.399374 0.000000 4 C 2.811492 2.420369 1.403894 0.000000 5 C 2.414733 2.776436 2.421745 1.404200 0.000000 6 C 1.395742 2.413295 2.808784 2.437775 1.396755 7 H 4.114164 2.851053 2.135299 3.144170 4.302785 8 H 1.088587 2.161027 3.420073 3.899971 3.404305 9 H 2.153307 1.089651 2.155460 3.406664 3.865956 10 C 3.793681 2.490846 1.516631 2.568618 3.834897 11 C 4.289495 3.805758 2.543808 1.481727 2.463263 12 H 3.397603 3.865603 3.409696 2.162249 1.089208 13 H 2.159936 3.403785 3.897911 3.422131 2.158995 14 H 4.741320 4.255521 3.043571 2.130236 2.993490 15 S 5.268122 4.384526 3.006138 2.702133 3.967459 16 O 6.587507 5.734229 4.335997 3.885220 5.057493 17 O 4.881536 3.700940 2.456009 2.907691 4.308652 18 H 4.117862 2.742450 2.194833 3.402332 4.580891 19 H 4.795486 4.562876 3.428248 2.156327 2.597972 6 7 8 9 10 6 C 0.000000 7 H 4.700791 0.000000 8 H 2.160046 4.888182 0.000000 9 H 3.398109 2.869743 2.480422 0.000000 10 C 4.318315 1.112459 4.649956 2.662993 0.000000 11 C 3.762968 3.647183 5.377431 4.692667 3.061121 12 H 2.150303 5.182354 4.298991 4.955135 4.721432 13 H 1.089155 5.756258 2.493241 4.301088 5.406620 14 H 4.231193 4.278469 5.799539 5.096894 3.469622 15 S 5.095672 2.883265 6.318007 4.980541 2.593855 16 O 6.300558 4.194202 7.653997 6.323613 3.836470 17 O 5.125106 2.106731 5.829286 4.004403 1.408894 18 H 4.870897 1.790723 4.818672 2.546923 1.101451 19 H 3.987859 4.510122 5.862680 5.528013 4.069897 11 12 13 14 15 11 C 0.000000 12 H 2.647841 0.000000 13 H 4.620768 2.474495 0.000000 14 H 1.115285 3.098885 5.046961 0.000000 15 S 1.813320 4.318879 6.060758 2.375890 0.000000 16 O 2.623938 5.196387 7.210403 2.729408 1.461625 17 O 2.679206 4.973402 6.192392 2.852291 1.754107 18 H 3.955824 5.523194 5.943122 4.142787 3.516271 19 H 1.105146 2.340833 4.658972 1.773253 2.468378 16 17 18 19 16 O 0.000000 17 O 2.636092 0.000000 18 H 4.580745 1.949407 0.000000 19 H 2.998406 3.702704 5.018736 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.203460 0.367929 0.063782 2 6 0 -2.107658 1.234480 0.015049 3 6 0 -0.799301 0.742968 -0.054711 4 6 0 -0.585755 -0.643640 -0.106031 5 6 0 -1.687194 -1.509777 -0.014290 6 6 0 -2.989654 -1.011340 0.063707 7 1 0 0.384868 2.092483 1.101167 8 1 0 -4.215172 0.766710 0.113098 9 1 0 -2.275065 2.310739 0.046393 10 6 0 0.328658 1.752036 0.043575 11 6 0 0.748973 -1.262567 -0.281949 12 1 0 -1.530113 -2.587423 -0.033787 13 1 0 -3.834143 -1.697243 0.115045 14 1 0 0.976754 -1.349465 -1.370262 15 16 0 2.025113 -0.175688 0.409639 16 8 0 3.299370 -0.670888 -0.107464 17 8 0 1.564075 1.284340 -0.446311 18 1 0 0.169053 2.638325 -0.590628 19 1 0 0.786801 -2.291268 0.120159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4141925 0.6856792 0.5496431 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 339.6225385305 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:\Y3\TS\Exercise 3\DA\Attempt 2\initial_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007836 0.001848 0.000822 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.683413270386E-01 A.U. after 19 cycles NFock= 18 Conv=0.56D-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 0.001156233 0.002605385 0.000161362 2 6 -0.004210969 0.002096016 0.001193776 3 6 0.004113658 0.003711319 0.001303909 4 6 -0.003583869 -0.002450906 0.001986579 5 6 -0.005522699 -0.001979882 -0.002113464 6 6 0.001087416 -0.001847653 -0.000272105 7 1 0.005060325 -0.000356433 -0.001078868 8 1 0.000232874 0.000153174 -0.000262321 9 1 -0.000673347 0.000375818 -0.000563625 10 6 -0.010659527 -0.002947722 0.002123300 11 6 0.001465652 0.005461738 -0.008818668 12 1 0.000033821 -0.000249346 0.000454873 13 1 0.000185078 -0.000012142 0.000302240 14 1 -0.002762976 -0.004626586 -0.001222625 15 16 0.004114671 0.002817253 0.010648926 16 8 -0.000493964 0.003710041 -0.003541910 17 8 0.009984886 -0.012733393 0.003097161 18 1 -0.003733003 0.004465905 -0.003900401 19 1 0.004205741 0.001807415 0.000501862 ------------------------------------------------------------------- Cartesian Forces: Max 0.012733393 RMS 0.004044619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007497048 RMS 0.002685360 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 DE= -1.81D-02 DEPred=-4.11D-03 R= 4.42D+00 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 8.4853D-01 3.1168D+00 Trust test= 4.42D+00 RLast= 1.04D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00882 0.01267 0.01456 0.01664 0.02068 Eigenvalues --- 0.02088 0.02101 0.02108 0.02117 0.02121 Eigenvalues --- 0.02129 0.04447 0.04946 0.05786 0.07131 Eigenvalues --- 0.07477 0.09569 0.10970 0.11722 0.12040 Eigenvalues --- 0.15031 0.15992 0.15998 0.15999 0.16003 Eigenvalues --- 0.19199 0.21586 0.21998 0.22580 0.22895 Eigenvalues --- 0.23996 0.24678 0.30988 0.31632 0.32314 Eigenvalues --- 0.32729 0.32994 0.33082 0.33950 0.34872 Eigenvalues --- 0.34898 0.34994 0.35004 0.39189 0.41429 Eigenvalues --- 0.41545 0.44614 0.45428 0.45878 0.46194 Eigenvalues --- 0.92722 RFO step: Lambda=-2.30269570D-03 EMin= 8.82325872D-03 Quartic linear search produced a step of -0.20392. Iteration 1 RMS(Cart)= 0.03787232 RMS(Int)= 0.00205580 Iteration 2 RMS(Cart)= 0.00147085 RMS(Int)= 0.00178444 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00178444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00178444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64161 -0.00148 -0.00082 -0.00213 -0.00302 2.63859 R2 2.63757 0.00283 0.00076 0.00431 0.00492 2.64249 R3 2.05713 -0.00017 -0.00009 -0.00034 -0.00043 2.05670 R4 2.64443 0.00374 0.00060 0.00625 0.00693 2.65137 R5 2.05914 0.00049 -0.00014 0.00117 0.00103 2.06017 R6 2.65297 0.00279 0.00555 0.00367 0.01066 2.66364 R7 2.86602 -0.00318 -0.00331 -0.00315 -0.00583 2.86018 R8 2.65355 0.00421 0.00059 0.00718 0.00784 2.66139 R9 2.80006 0.00750 0.00419 0.01387 0.01901 2.81907 R10 2.63948 -0.00035 -0.00051 -0.00041 -0.00100 2.63848 R11 2.05831 0.00028 -0.00035 0.00081 0.00046 2.05877 R12 2.05821 -0.00009 -0.00003 -0.00020 -0.00023 2.05798 R13 2.10224 -0.00052 -0.00100 -0.00067 -0.00167 2.10057 R14 2.66242 0.00725 0.00640 0.01210 0.01726 2.67969 R15 2.08144 0.00646 0.00128 0.01470 0.01599 2.09743 R16 2.10758 0.00159 -0.00015 0.00401 0.00386 2.11145 R17 3.42668 0.00509 0.01180 0.00787 0.01840 3.44508 R18 2.08842 -0.00125 0.00088 -0.00340 -0.00252 2.08590 R19 2.76207 -0.00054 0.00608 -0.00291 0.00317 2.76524 R20 3.31478 -0.00713 0.03501 -0.04408 -0.00914 3.30564 A1 2.08576 0.00098 0.00120 0.00243 0.00364 2.08940 A2 2.09790 -0.00076 -0.00044 -0.00256 -0.00307 2.09484 A3 2.09945 -0.00021 -0.00076 0.00031 -0.00052 2.09894 A4 2.11405 -0.00127 -0.00201 -0.00351 -0.00526 2.10878 A5 2.08386 0.00008 0.00102 -0.00086 -0.00003 2.08383 A6 2.08518 0.00120 0.00101 0.00457 0.00539 2.09057 A7 2.08398 0.00101 0.00144 0.00255 0.00364 2.08762 A8 2.04703 0.00057 0.00751 -0.00158 0.00477 2.05180 A9 2.14884 -0.00151 -0.00854 0.00208 -0.00581 2.14303 A10 2.08005 -0.00097 -0.00104 -0.00050 -0.00194 2.07810 A11 2.15786 -0.00383 -0.00358 -0.01466 -0.01686 2.14101 A12 2.04506 0.00479 0.00461 0.01468 0.01805 2.06310 A13 2.11177 -0.00086 -0.00107 -0.00262 -0.00348 2.10829 A14 2.08976 0.00050 0.00014 0.00212 0.00206 2.09182 A15 2.08122 0.00037 0.00100 0.00100 0.00181 2.08303 A16 2.08919 0.00112 0.00172 0.00251 0.00426 2.09346 A17 2.09850 -0.00044 -0.00110 -0.00050 -0.00162 2.09688 A18 2.09545 -0.00069 -0.00061 -0.00201 -0.00264 2.09282 A19 1.87843 0.00461 0.01460 0.01289 0.02998 1.90840 A20 1.99188 0.00161 -0.01852 0.01866 -0.00157 1.99032 A21 1.97173 -0.00381 0.00139 -0.01561 -0.01477 1.95696 A22 1.96909 -0.00666 -0.02593 -0.02286 -0.04793 1.92116 A23 1.88437 0.00022 0.00246 0.00060 0.00291 1.88729 A24 1.76600 0.00346 0.02528 0.00364 0.02912 1.79512 A25 1.90962 -0.00200 0.00383 0.00058 0.00589 1.91551 A26 1.91590 0.00357 0.01053 -0.00330 0.00445 1.92035 A27 1.95676 0.00162 -0.00151 0.00878 0.00648 1.96324 A28 1.84953 0.00407 0.00444 0.04151 0.04629 1.89582 A29 1.84994 -0.00098 -0.00390 -0.01030 -0.01399 1.83595 A30 1.97694 -0.00627 -0.01366 -0.03453 -0.04668 1.93026 A31 1.84995 0.00227 0.00845 0.01865 0.03854 1.88849 A32 1.69897 -0.00608 -0.05506 -0.00251 -0.05802 1.64095 A33 1.91612 -0.00451 -0.07710 0.01053 -0.06702 1.84911 A34 1.91464 0.00337 0.01145 0.00796 0.02006 1.93470 D1 0.01741 -0.00033 -0.00028 -0.01379 -0.01407 0.00334 D2 -3.10868 -0.00064 -0.00191 -0.02879 -0.03059 -3.13927 D3 -3.13653 0.00002 0.00021 0.00278 0.00291 -3.13362 D4 0.02056 -0.00028 -0.00143 -0.01223 -0.01361 0.00696 D5 -0.02420 0.00001 0.00188 0.00324 0.00504 -0.01916 D6 3.12707 0.00003 0.00050 0.00364 0.00410 3.13117 D7 3.12975 -0.00034 0.00139 -0.01332 -0.01196 3.11779 D8 -0.00216 -0.00032 0.00001 -0.01292 -0.01291 -0.01507 D9 0.02452 0.00024 -0.00392 0.00655 0.00280 0.02732 D10 -3.03204 -0.00066 -0.00998 -0.03227 -0.04211 -3.07415 D11 -3.13258 0.00054 -0.00229 0.02152 0.01933 -3.11325 D12 0.09404 -0.00036 -0.00834 -0.01730 -0.02558 0.06847 D13 -0.05879 0.00019 0.00642 0.01102 0.01715 -0.04164 D14 3.05961 -0.00057 0.00579 -0.01419 -0.00797 3.05164 D15 2.99255 0.00126 0.01338 0.05203 0.06508 3.05763 D16 -0.17223 0.00050 0.01275 0.02682 0.03997 -0.13226 D17 1.27555 0.00114 0.02304 -0.02018 0.00251 1.27806 D18 -2.80800 -0.00281 -0.01196 -0.02661 -0.03810 -2.84611 D19 -0.80300 0.00010 0.00849 -0.02010 -0.01196 -0.81495 D20 -1.77758 0.00007 0.01639 -0.06058 -0.04446 -1.82204 D21 0.42205 -0.00388 -0.01861 -0.06700 -0.08507 0.33698 D22 2.42706 -0.00097 0.00184 -0.06049 -0.05892 2.36813 D23 0.05264 -0.00054 -0.00491 -0.02174 -0.02640 0.02624 D24 -3.12108 -0.00010 -0.00156 -0.00340 -0.00479 -3.12587 D25 -3.06725 0.00028 -0.00420 0.00222 -0.00196 -3.06921 D26 0.04221 0.00072 -0.00085 0.02057 0.01965 0.06186 D27 -1.51930 -0.00224 0.01567 -0.02946 -0.01430 -1.53361 D28 0.50341 0.00354 0.03008 0.01898 0.04818 0.55159 D29 2.71674 -0.00073 0.01899 -0.02241 -0.00468 2.71206 D30 1.59953 -0.00306 0.01497 -0.05438 -0.03945 1.56007 D31 -2.66095 0.00272 0.02938 -0.00594 0.02303 -2.63792 D32 -0.44762 -0.00155 0.01829 -0.04733 -0.02983 -0.47744 D33 -0.01090 0.00038 0.00068 0.01449 0.01514 0.00423 D34 3.12102 0.00036 0.00206 0.01410 0.01609 3.13711 D35 -3.12051 -0.00007 -0.00265 -0.00379 -0.00637 -3.12689 D36 0.01141 -0.00008 -0.00127 -0.00418 -0.00542 0.00599 D37 -0.99966 -0.00217 -0.03214 0.04425 0.01143 -0.98823 D38 1.15161 -0.00005 -0.04338 0.05804 0.01228 1.16388 D39 -3.12256 -0.00063 -0.03948 0.05126 0.01109 -3.11146 D40 -2.88776 0.00249 0.06828 -0.05144 0.01540 -2.87236 D41 -0.91418 -0.00398 -0.03065 -0.03618 -0.06901 -0.98319 D42 -0.82738 0.00425 0.08167 -0.02922 0.05218 -0.77521 D43 1.14620 -0.00222 -0.01726 -0.01395 -0.03224 1.11396 D44 1.19350 0.00227 0.07264 -0.03425 0.03779 1.23129 D45 -3.11610 -0.00420 -0.02630 -0.01899 -0.04663 3.12046 D46 1.21117 0.00099 0.04556 -0.00501 0.04310 1.25427 D47 3.13060 -0.00035 0.04158 0.01717 0.04751 -3.10508 Item Value Threshold Converged? Maximum Force 0.007497 0.000450 NO RMS Force 0.002685 0.000300 NO Maximum Displacement 0.137432 0.001800 NO RMS Displacement 0.038306 0.001200 NO Predicted change in Energy=-2.410828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.157813 0.448527 0.094018 2 6 0 -2.048350 1.275034 -0.094597 3 6 0 -0.759523 0.732930 -0.211115 4 6 0 -0.585712 -0.665248 -0.170124 5 6 0 -1.709139 -1.488556 0.038490 6 6 0 -2.984768 -0.936868 0.172113 7 1 0 0.581311 2.173540 0.665097 8 1 0 -4.152621 0.882435 0.175311 9 1 0 -2.188984 2.354566 -0.152545 10 6 0 0.399347 1.699941 -0.323936 11 6 0 0.735260 -1.319563 -0.398892 12 1 0 -1.587334 -2.570085 0.087139 13 1 0 -3.844030 -1.587332 0.328834 14 1 0 0.880252 -1.505850 -1.491000 15 16 0 2.078585 -0.237093 0.190418 16 8 0 3.338384 -0.724161 -0.372548 17 8 0 1.595447 1.113818 -0.810364 18 1 0 0.201406 2.505411 -1.061459 19 1 0 0.801558 -2.314031 0.075485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396280 0.000000 3 C 2.434294 1.403043 0.000000 4 C 2.815310 2.430990 1.409537 0.000000 5 C 2.419510 2.787509 2.428801 1.408348 0.000000 6 C 1.398343 2.416718 2.808346 2.438519 1.396225 7 H 4.157265 2.880896 2.154284 3.180921 4.364601 8 H 1.088360 2.157531 3.418303 3.903523 3.407480 9 H 2.152303 1.090195 2.162520 3.419074 3.877671 10 C 3.793957 2.494867 1.513544 2.566733 3.839736 11 C 4.304082 3.817462 2.546049 1.491787 2.488965 12 H 3.402715 3.876920 3.418207 2.167449 1.089454 13 H 2.161193 3.405422 3.897351 3.422840 2.156807 14 H 4.757925 4.273169 3.055995 2.144849 3.007422 15 S 5.281972 4.404470 3.026058 2.722459 3.992003 16 O 6.617663 5.752473 4.352242 3.929755 5.121595 17 O 4.884056 3.716930 2.459686 2.886596 4.291059 18 H 4.104906 2.740447 2.188185 3.386312 4.561999 19 H 4.827908 4.586098 3.435562 2.168716 2.643176 6 7 8 9 10 6 C 0.000000 7 H 4.757583 0.000000 8 H 2.161887 4.931222 0.000000 9 H 3.401795 2.894105 2.475991 0.000000 10 C 4.318687 1.111573 4.651664 2.675325 0.000000 11 C 3.783003 3.654797 5.391649 4.702245 3.039055 12 H 2.151149 5.247765 4.302135 4.967053 4.727473 13 H 1.089034 5.817291 2.493701 4.302262 5.407265 14 H 4.245947 4.275048 5.814664 5.110233 3.445345 15 S 5.111512 2.877204 6.330995 5.004644 2.614670 16 O 6.350130 4.132170 7.680915 6.330778 3.810062 17 O 5.113604 2.080497 5.836555 4.036594 1.418029 18 H 4.850019 1.798739 4.808451 2.561804 1.109911 19 H 4.030159 4.531495 5.896716 5.548976 4.053799 11 12 13 14 15 11 C 0.000000 12 H 2.682252 0.000000 13 H 4.644479 2.473236 0.000000 14 H 1.117330 3.116425 5.063327 0.000000 15 S 1.823060 4.346548 6.076156 2.423409 0.000000 16 O 2.670478 5.280288 7.268017 2.811474 1.463304 17 O 2.613537 4.950430 6.179150 2.799541 1.749271 18 H 3.918471 5.502684 5.920220 4.090911 3.551383 19 H 1.103810 2.402604 4.708903 1.764434 2.440835 16 17 18 19 16 O 0.000000 17 O 2.570541 0.000000 18 H 4.554708 1.985681 0.000000 19 H 3.027194 3.628380 4.987970 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.209371 0.381376 0.095780 2 6 0 -2.113614 1.245222 0.043958 3 6 0 -0.806170 0.743625 -0.042756 4 6 0 -0.597473 -0.648683 -0.111441 5 6 0 -1.708382 -1.511388 -0.040272 6 6 0 -3.003878 -1.001444 0.065048 7 1 0 0.443826 2.131542 1.030620 8 1 0 -4.218475 0.784707 0.155439 9 1 0 -2.279685 2.322368 0.070455 10 6 0 0.330839 1.741896 -0.004273 11 6 0 0.751410 -1.251573 -0.317516 12 1 0 -1.560525 -2.590126 -0.077293 13 1 0 -3.852848 -1.681711 0.114883 14 1 0 0.962850 -1.338948 -1.411173 15 16 0 2.029726 -0.195344 0.440004 16 8 0 3.331956 -0.603930 -0.087741 17 8 0 1.567828 1.226604 -0.468105 18 1 0 0.153344 2.603940 -0.680497 19 1 0 0.817469 -2.281844 0.073090 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4421860 0.6773148 0.5474388 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 339.2739446429 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:\Y3\TS\Exercise 3\DA\Attempt 2\initial_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000609 -0.000218 0.000454 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710708491113E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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 0.000876312 0.000513534 -0.000459287 2 6 -0.000520151 0.000004334 0.000710731 3 6 0.002739758 -0.001149899 0.000157909 4 6 -0.000473637 -0.000237164 -0.001114125 5 6 -0.000088548 0.000969626 -0.000240141 6 6 0.001307752 -0.000392742 -0.000220235 7 1 0.001093904 0.000355094 -0.000661353 8 1 -0.000028090 -0.000076645 0.000230283 9 1 0.000094180 -0.000109857 0.000143406 10 6 -0.004181824 -0.002533883 0.002168578 11 6 -0.000120447 0.002425193 -0.002090843 12 1 0.000298041 0.000267604 -0.000190647 13 1 -0.000029382 0.000061670 0.000056982 14 1 -0.001564007 -0.000610468 0.001506721 15 16 -0.001862969 0.003070978 -0.000979138 16 8 -0.002919027 0.000915537 -0.000471421 17 8 0.004410285 -0.003420334 0.002903564 18 1 -0.000022437 -0.000275808 -0.001720766 19 1 0.000990287 0.000223231 0.000269781 ------------------------------------------------------------------- Cartesian Forces: Max 0.004410285 RMS 0.001501509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005671769 RMS 0.000991886 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.73D-03 DEPred=-2.41D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 1.4270D+00 7.9456D-01 Trust test= 1.13D+00 RLast= 2.65D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00899 0.01206 0.01466 0.01648 0.02071 Eigenvalues --- 0.02090 0.02107 0.02117 0.02118 0.02128 Eigenvalues --- 0.02172 0.04431 0.04952 0.05835 0.06926 Eigenvalues --- 0.07435 0.09605 0.09967 0.11761 0.12128 Eigenvalues --- 0.15189 0.15996 0.15999 0.16000 0.16032 Eigenvalues --- 0.19107 0.21173 0.21999 0.22625 0.22753 Eigenvalues --- 0.23985 0.24627 0.30254 0.31253 0.32349 Eigenvalues --- 0.32727 0.32834 0.33070 0.34859 0.34898 Eigenvalues --- 0.34981 0.34998 0.35149 0.39108 0.41470 Eigenvalues --- 0.42759 0.44613 0.45794 0.46072 0.47234 Eigenvalues --- 0.92926 RFO step: Lambda=-6.68695715D-04 EMin= 8.98764986D-03 Quartic linear search produced a step of 0.14822. Iteration 1 RMS(Cart)= 0.02731771 RMS(Int)= 0.00043753 Iteration 2 RMS(Cart)= 0.00050153 RMS(Int)= 0.00013667 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00013667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63859 -0.00100 -0.00045 -0.00222 -0.00264 2.63595 R2 2.64249 0.00000 0.00073 -0.00011 0.00068 2.64316 R3 2.05670 0.00001 -0.00006 0.00004 -0.00003 2.05667 R4 2.65137 -0.00024 0.00103 -0.00056 0.00044 2.65181 R5 2.06017 -0.00013 0.00015 -0.00050 -0.00034 2.05983 R6 2.66364 -0.00230 0.00158 -0.00545 -0.00400 2.65964 R7 2.86018 -0.00255 -0.00086 -0.00703 -0.00800 2.85219 R8 2.66139 -0.00177 0.00116 -0.00497 -0.00384 2.65755 R9 2.81907 -0.00250 0.00282 -0.01037 -0.00753 2.81153 R10 2.63848 -0.00128 -0.00015 -0.00339 -0.00351 2.63497 R11 2.05877 -0.00024 0.00007 -0.00086 -0.00079 2.05798 R12 2.05798 -0.00001 -0.00003 -0.00003 -0.00006 2.05791 R13 2.10057 -0.00026 -0.00025 -0.00090 -0.00115 2.09942 R14 2.67969 0.00008 0.00256 0.00266 0.00519 2.68488 R15 2.09743 0.00095 0.00237 0.00272 0.00509 2.10252 R16 2.11145 -0.00157 0.00057 -0.00555 -0.00498 2.10647 R17 3.44508 -0.00109 0.00273 -0.00479 -0.00197 3.44311 R18 2.08590 -0.00003 -0.00037 0.00026 -0.00012 2.08578 R19 2.76524 -0.00264 0.00047 -0.00200 -0.00153 2.76371 R20 3.30564 -0.00567 -0.00135 -0.01905 -0.02034 3.28530 A1 2.08940 -0.00012 0.00054 0.00029 0.00082 2.09023 A2 2.09484 0.00017 -0.00045 0.00072 0.00026 2.09509 A3 2.09894 -0.00005 -0.00008 -0.00099 -0.00108 2.09786 A4 2.10878 -0.00046 -0.00078 -0.00106 -0.00193 2.10686 A5 2.08383 0.00029 0.00000 0.00111 0.00114 2.08497 A6 2.09057 0.00017 0.00080 -0.00005 0.00079 2.09135 A7 2.08762 0.00014 0.00054 -0.00098 -0.00040 2.08722 A8 2.05180 -0.00048 0.00071 -0.00401 -0.00301 2.04879 A9 2.14303 0.00034 -0.00086 0.00521 0.00380 2.14683 A10 2.07810 0.00064 -0.00029 0.00355 0.00329 2.08139 A11 2.14101 -0.00069 -0.00250 -0.00433 -0.00720 2.13381 A12 2.06310 0.00007 0.00268 0.00122 0.00417 2.06728 A13 2.10829 -0.00016 -0.00052 -0.00131 -0.00192 2.10636 A14 2.09182 -0.00028 0.00031 -0.00196 -0.00162 2.09020 A15 2.08303 0.00044 0.00027 0.00329 0.00359 2.08662 A16 2.09346 -0.00003 0.00063 -0.00012 0.00051 2.09396 A17 2.09688 -0.00006 -0.00024 -0.00047 -0.00072 2.09616 A18 2.09282 0.00009 -0.00039 0.00064 0.00024 2.09306 A19 1.90840 0.00119 0.00444 0.01118 0.01569 1.92410 A20 1.99032 0.00048 -0.00023 0.00870 0.00796 1.99828 A21 1.95696 -0.00045 -0.00219 -0.00642 -0.00842 1.94855 A22 1.92116 -0.00133 -0.00710 -0.00928 -0.01629 1.90488 A23 1.88729 0.00030 0.00043 0.00374 0.00415 1.89144 A24 1.79512 -0.00032 0.00432 -0.00947 -0.00495 1.79017 A25 1.91551 -0.00042 0.00087 -0.00350 -0.00278 1.91273 A26 1.92035 -0.00033 0.00066 -0.00439 -0.00402 1.91633 A27 1.96324 0.00046 0.00096 0.00322 0.00413 1.96737 A28 1.89582 0.00133 0.00686 0.01801 0.02490 1.92072 A29 1.83595 -0.00023 -0.00207 -0.00170 -0.00362 1.83234 A30 1.93026 -0.00074 -0.00692 -0.01073 -0.01753 1.91273 A31 1.88849 -0.00144 0.00571 -0.00761 -0.00213 1.88635 A32 1.64095 0.00033 -0.00860 0.00335 -0.00543 1.63552 A33 1.84911 -0.00172 -0.00993 -0.00189 -0.01161 1.83749 A34 1.93470 -0.00117 0.00297 0.00136 0.00388 1.93858 D1 0.00334 0.00001 -0.00209 -0.00045 -0.00252 0.00082 D2 -3.13927 0.00010 -0.00453 0.00006 -0.00444 3.13947 D3 -3.13362 -0.00012 0.00043 -0.00487 -0.00445 -3.13806 D4 0.00696 -0.00004 -0.00202 -0.00436 -0.00636 0.00059 D5 -0.01916 0.00003 0.00075 0.00464 0.00538 -0.01379 D6 3.13117 -0.00005 0.00061 -0.00108 -0.00048 3.13069 D7 3.11779 0.00016 -0.00177 0.00908 0.00730 3.12509 D8 -0.01507 0.00008 -0.00191 0.00335 0.00145 -0.01362 D9 0.02732 -0.00004 0.00041 -0.00710 -0.00666 0.02066 D10 -3.07415 0.00001 -0.00624 -0.01306 -0.01924 -3.09339 D11 -3.11325 -0.00012 0.00287 -0.00761 -0.00473 -3.11798 D12 0.06847 -0.00008 -0.00379 -0.01356 -0.01731 0.05116 D13 -0.04164 0.00001 0.00254 0.01020 0.01272 -0.02893 D14 3.05164 0.00021 -0.00118 0.02108 0.01989 3.07154 D15 3.05763 -0.00006 0.00965 0.01625 0.02587 3.08350 D16 -0.13226 0.00014 0.00592 0.02714 0.03304 -0.09922 D17 1.27806 -0.00009 0.00037 -0.04548 -0.04509 1.23297 D18 -2.84611 -0.00057 -0.00565 -0.04278 -0.04849 -2.89460 D19 -0.81495 -0.00098 -0.00177 -0.05358 -0.05542 -0.87037 D20 -1.82204 -0.00003 -0.00659 -0.05148 -0.05802 -1.88006 D21 0.33698 -0.00052 -0.01261 -0.04878 -0.06143 0.27555 D22 2.36813 -0.00092 -0.00873 -0.05958 -0.06835 2.29978 D23 0.02624 0.00002 -0.00391 -0.00611 -0.01000 0.01624 D24 -3.12587 0.00000 -0.00071 -0.00344 -0.00416 -3.13003 D25 -3.06921 -0.00015 -0.00029 -0.01635 -0.01658 -3.08579 D26 0.06186 -0.00017 0.00291 -0.01368 -0.01074 0.05112 D27 -1.53361 -0.00106 -0.00212 -0.01428 -0.01637 -1.54998 D28 0.55159 0.00010 0.00714 0.00300 0.01009 0.56167 D29 2.71206 -0.00078 -0.00069 -0.01188 -0.01260 2.69946 D30 1.56007 -0.00085 -0.00585 -0.00342 -0.00927 1.55080 D31 -2.63792 0.00032 0.00341 0.01386 0.01718 -2.62073 D32 -0.47744 -0.00056 -0.00442 -0.00102 -0.00550 -0.48294 D33 0.00423 -0.00003 0.00224 -0.00129 0.00095 0.00519 D34 3.13711 0.00005 0.00238 0.00442 0.00680 -3.13928 D35 -3.12689 -0.00001 -0.00094 -0.00392 -0.00485 -3.13173 D36 0.00599 0.00007 -0.00080 0.00179 0.00100 0.00698 D37 -0.98823 0.00011 0.00169 0.03753 0.03943 -0.94880 D38 1.16388 0.00099 0.00182 0.05142 0.05320 1.21709 D39 -3.11146 0.00061 0.00164 0.04695 0.04872 -3.06274 D40 -2.87236 0.00041 0.00228 -0.01547 -0.01304 -2.88540 D41 -0.98319 -0.00156 -0.01023 -0.01764 -0.02780 -1.01099 D42 -0.77521 0.00052 0.00773 -0.01127 -0.00336 -0.77857 D43 1.11396 -0.00146 -0.00478 -0.01344 -0.01812 1.09585 D44 1.23129 0.00059 0.00560 -0.00889 -0.00336 1.22793 D45 3.12046 -0.00138 -0.00691 -0.01106 -0.01812 3.10235 D46 1.25427 0.00018 0.00639 -0.00788 -0.00183 1.25244 D47 -3.10508 -0.00154 0.00704 -0.01515 -0.00785 -3.11292 Item Value Threshold Converged? Maximum Force 0.005672 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.115313 0.001800 NO RMS Displacement 0.027333 0.001200 NO Predicted change in Energy=-3.900678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151669 0.449268 0.114055 2 6 0 -2.043135 1.275230 -0.072062 3 6 0 -0.757530 0.729496 -0.208368 4 6 0 -0.589186 -0.667563 -0.181621 5 6 0 -1.711541 -1.491362 0.016879 6 6 0 -2.982679 -0.938186 0.166745 7 1 0 0.576503 2.213335 0.623002 8 1 0 -4.144236 0.884092 0.215219 9 1 0 -2.180720 2.355698 -0.114360 10 6 0 0.395562 1.694096 -0.342347 11 6 0 0.732306 -1.312635 -0.407656 12 1 0 -1.589122 -2.572994 0.049831 13 1 0 -3.842915 -1.587655 0.322003 14 1 0 0.875985 -1.498533 -1.497310 15 16 0 2.060343 -0.236265 0.222813 16 8 0 3.330473 -0.717343 -0.319613 17 8 0 1.608517 1.103816 -0.788346 18 1 0 0.199122 2.462662 -1.122480 19 1 0 0.807200 -2.307746 0.063940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394884 0.000000 3 C 2.431952 1.403277 0.000000 4 C 2.810883 2.429078 1.407419 0.000000 5 C 2.418566 2.787813 2.427568 1.406317 0.000000 6 C 1.398701 2.416398 2.805915 2.433804 1.394365 7 H 4.155746 2.868041 2.161619 3.210268 4.396284 8 H 1.088345 2.156419 3.416593 3.899167 3.405897 9 H 2.151601 1.090013 2.163063 3.417252 3.877786 10 C 3.786918 2.489125 1.509312 2.563785 3.836153 11 C 4.296714 3.809559 2.535670 1.487800 2.486878 12 H 3.402903 3.876831 3.415355 2.164280 1.089036 13 H 2.161046 3.404498 3.894879 3.418619 2.155256 14 H 4.755252 4.271575 3.048582 2.137351 2.998017 15 S 5.258028 4.382933 3.009820 2.714698 3.980551 16 O 6.600546 5.736488 4.337912 3.922402 5.112165 17 O 4.888981 3.725186 2.464684 2.887178 4.290236 18 H 4.100070 2.746104 2.180515 3.362284 4.536858 19 H 4.824551 4.580462 3.427444 2.168039 2.648160 6 7 8 9 10 6 C 0.000000 7 H 4.775775 0.000000 8 H 2.161542 4.921235 0.000000 9 H 3.401739 2.857664 2.475811 0.000000 10 C 4.312840 1.110967 4.645078 2.669629 0.000000 11 C 3.777732 3.676818 5.384631 4.693442 3.026234 12 H 2.151340 5.284638 4.302024 4.966784 4.722375 13 H 1.089000 5.836898 2.492335 4.301550 5.401475 14 H 4.239380 4.285251 5.814832 5.109900 3.428939 15 S 5.091945 2.891794 6.304924 4.981824 2.610976 16 O 6.335708 4.130587 7.663022 6.313394 3.798586 17 O 5.114788 2.070746 5.843766 4.047194 1.420777 18 H 4.832362 1.803133 4.811037 2.586773 1.112605 19 H 4.031060 4.561353 5.892999 5.541404 4.043421 11 12 13 14 15 11 C 0.000000 12 H 2.680826 0.000000 13 H 4.641194 2.474783 0.000000 14 H 1.114695 3.102396 5.058246 0.000000 15 S 1.822017 4.336914 6.056777 2.440255 0.000000 16 O 2.666945 5.270896 7.254419 2.832268 1.462495 17 O 2.598443 4.944327 6.180211 2.794898 1.738507 18 H 3.879191 5.470828 5.901666 4.036050 3.543750 19 H 1.103748 2.410999 4.712610 1.759846 2.426240 16 17 18 19 16 O 0.000000 17 O 2.549796 0.000000 18 H 4.534576 1.986077 0.000000 19 H 3.007224 3.606558 4.953195 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.200336 0.385508 0.121128 2 6 0 -2.105055 1.247335 0.063540 3 6 0 -0.800662 0.742158 -0.048451 4 6 0 -0.598427 -0.648361 -0.128370 5 6 0 -1.708199 -1.509363 -0.059021 6 6 0 -2.999037 -0.997606 0.067853 7 1 0 0.450538 2.178745 0.972976 8 1 0 -4.207541 0.789310 0.204654 9 1 0 -2.267724 2.324403 0.103447 10 6 0 0.332885 1.738665 -0.040303 11 6 0 0.748947 -1.244215 -0.335950 12 1 0 -1.560160 -2.587126 -0.109135 13 1 0 -3.849330 -1.675784 0.122614 14 1 0 0.953304 -1.334936 -1.427991 15 16 0 2.014889 -0.196834 0.451532 16 8 0 3.323128 -0.603837 -0.060084 17 8 0 1.581851 1.213574 -0.468053 18 1 0 0.157441 2.565689 -0.763589 19 1 0 0.824721 -2.273598 0.055059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4460407 0.6802761 0.5503784 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 339.6282516904 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:\Y3\TS\Exercise 3\DA\Attempt 2\initial_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000818 0.000298 0.000801 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715905625677E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 -0.000139717 0.000364446 -0.000158639 2 6 -0.000576009 0.000451651 0.000453223 3 6 0.001472900 -0.000369554 0.000228308 4 6 0.000066342 0.000730406 -0.000754888 5 6 -0.000523507 -0.000467680 0.000407164 6 6 -0.000208240 -0.000318580 0.000221625 7 1 -0.000094884 0.000387444 -0.000323681 8 1 -0.000136714 -0.000059562 0.000114541 9 1 0.000092748 0.000006574 0.000182352 10 6 -0.001250580 -0.000060726 0.000539955 11 6 0.000968513 -0.000668299 -0.000277610 12 1 0.000062709 -0.000112852 -0.000233953 13 1 -0.000199102 0.000017240 -0.000124207 14 1 0.000059504 0.000090700 0.000661376 15 16 -0.001274503 0.001337481 -0.001481807 16 8 -0.001180423 0.000158829 -0.000209106 17 8 0.002366264 -0.000210400 0.001422163 18 1 0.000318227 -0.000541586 -0.000759030 19 1 0.000176470 -0.000735530 0.000092214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002366264 RMS 0.000672307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001716714 RMS 0.000428698 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -5.20D-04 DEPred=-3.90D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.4270D+00 5.6216D-01 Trust test= 1.33D+00 RLast= 1.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00572 0.01083 0.01475 0.01626 0.02071 Eigenvalues --- 0.02089 0.02101 0.02109 0.02117 0.02120 Eigenvalues --- 0.02139 0.04699 0.04925 0.05904 0.07072 Eigenvalues --- 0.07286 0.09660 0.10380 0.11901 0.12243 Eigenvalues --- 0.15512 0.15991 0.16000 0.16008 0.16065 Eigenvalues --- 0.19240 0.21999 0.22436 0.22629 0.23777 Eigenvalues --- 0.23941 0.24572 0.28288 0.31444 0.32313 Eigenvalues --- 0.32730 0.32967 0.33520 0.34864 0.34899 Eigenvalues --- 0.34968 0.34998 0.35329 0.39210 0.41512 Eigenvalues --- 0.42624 0.44499 0.45803 0.46113 0.49512 Eigenvalues --- 0.92403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.32958006D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59477 -0.59477 Iteration 1 RMS(Cart)= 0.03519338 RMS(Int)= 0.00080935 Iteration 2 RMS(Cart)= 0.00092477 RMS(Int)= 0.00023874 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00023874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63595 0.00028 -0.00157 0.00104 -0.00048 2.63546 R2 2.64316 0.00042 0.00040 0.00169 0.00221 2.64537 R3 2.05667 0.00011 -0.00002 0.00043 0.00041 2.05709 R4 2.65181 0.00088 0.00026 0.00404 0.00423 2.65604 R5 2.05983 -0.00001 -0.00020 0.00016 -0.00004 2.05978 R6 2.65964 0.00025 -0.00238 0.00290 0.00032 2.65996 R7 2.85219 -0.00003 -0.00476 0.00190 -0.00310 2.84909 R8 2.65755 0.00100 -0.00228 0.00544 0.00312 2.66068 R9 2.81153 0.00065 -0.00448 0.00558 0.00125 2.81279 R10 2.63497 0.00043 -0.00209 0.00189 -0.00013 2.63484 R11 2.05798 0.00011 -0.00047 0.00073 0.00026 2.05824 R12 2.05791 0.00013 -0.00004 0.00054 0.00050 2.05841 R13 2.09942 -0.00012 -0.00068 -0.00048 -0.00116 2.09826 R14 2.68488 0.00027 0.00309 0.00402 0.00694 2.69182 R15 2.10252 0.00010 0.00303 0.00155 0.00458 2.10710 R16 2.10647 -0.00065 -0.00296 -0.00135 -0.00431 2.10216 R17 3.44311 -0.00029 -0.00117 0.00105 0.00002 3.44313 R18 2.08578 0.00071 -0.00007 0.00302 0.00295 2.08874 R19 2.76371 -0.00100 -0.00091 -0.00079 -0.00170 2.76201 R20 3.28530 -0.00172 -0.01210 -0.00586 -0.01780 3.26750 A1 2.09023 0.00005 0.00049 0.00041 0.00090 2.09113 A2 2.09509 0.00010 0.00015 0.00063 0.00079 2.09588 A3 2.09786 -0.00015 -0.00064 -0.00105 -0.00169 2.09617 A4 2.10686 0.00013 -0.00115 0.00138 0.00005 2.10691 A5 2.08497 0.00001 0.00068 -0.00044 0.00033 2.08530 A6 2.09135 -0.00013 0.00047 -0.00094 -0.00038 2.09097 A7 2.08722 -0.00014 -0.00024 -0.00140 -0.00149 2.08573 A8 2.04879 -0.00038 -0.00179 -0.00415 -0.00530 2.04348 A9 2.14683 0.00051 0.00226 0.00570 0.00705 2.15387 A10 2.08139 -0.00003 0.00196 -0.00030 0.00164 2.08303 A11 2.13381 -0.00020 -0.00428 -0.00174 -0.00652 2.12729 A12 2.06728 0.00023 0.00248 0.00233 0.00524 2.07252 A13 2.10636 0.00003 -0.00114 0.00042 -0.00085 2.10551 A14 2.09020 -0.00010 -0.00097 -0.00044 -0.00135 2.08885 A15 2.08662 0.00007 0.00213 0.00000 0.00219 2.08881 A16 2.09396 -0.00004 0.00030 -0.00029 0.00003 2.09400 A17 2.09616 -0.00011 -0.00043 -0.00093 -0.00138 2.09478 A18 2.09306 0.00015 0.00014 0.00122 0.00135 2.09441 A19 1.92410 -0.00007 0.00933 0.00151 0.01112 1.93522 A20 1.99828 0.00013 0.00473 0.00805 0.01158 2.00986 A21 1.94855 0.00027 -0.00501 -0.00293 -0.00759 1.94096 A22 1.90488 -0.00004 -0.00969 -0.00153 -0.01105 1.89383 A23 1.89144 0.00013 0.00247 0.00077 0.00312 1.89455 A24 1.79017 -0.00043 -0.00295 -0.00662 -0.00909 1.78108 A25 1.91273 0.00044 -0.00165 0.00393 0.00229 1.91502 A26 1.91633 -0.00098 -0.00239 -0.00610 -0.00871 1.90762 A27 1.96737 0.00033 0.00246 0.00415 0.00655 1.97392 A28 1.92072 -0.00010 0.01481 -0.00038 0.01442 1.93514 A29 1.83234 -0.00021 -0.00215 -0.00203 -0.00411 1.82822 A30 1.91273 0.00055 -0.01042 0.00065 -0.00960 1.90313 A31 1.88635 -0.00096 -0.00127 -0.00583 -0.00689 1.87946 A32 1.63552 0.00147 -0.00323 0.01057 0.00721 1.64273 A33 1.83749 -0.00072 -0.00691 -0.00348 -0.01037 1.82713 A34 1.93858 -0.00065 0.00231 0.00694 0.00827 1.94685 D1 0.00082 0.00003 -0.00150 -0.00009 -0.00155 -0.00073 D2 3.13947 0.00011 -0.00264 -0.00104 -0.00360 3.13587 D3 -3.13806 -0.00002 -0.00264 0.00175 -0.00091 -3.13897 D4 0.00059 0.00006 -0.00379 0.00079 -0.00296 -0.00236 D5 -0.01379 0.00003 0.00320 0.00487 0.00803 -0.00575 D6 3.13069 0.00007 -0.00029 0.00708 0.00676 3.13745 D7 3.12509 0.00008 0.00434 0.00304 0.00739 3.13249 D8 -0.01362 0.00012 0.00086 0.00525 0.00612 -0.00750 D9 0.02066 -0.00006 -0.00396 -0.00698 -0.01090 0.00977 D10 -3.09339 0.00003 -0.01144 -0.01297 -0.02424 -3.11763 D11 -3.11798 -0.00014 -0.00281 -0.00603 -0.00884 -3.12682 D12 0.05116 -0.00004 -0.01030 -0.01201 -0.02219 0.02897 D13 -0.02893 0.00003 0.00757 0.00921 0.01669 -0.01224 D14 3.07154 0.00016 0.01183 0.01754 0.02920 3.10074 D15 3.08350 -0.00009 0.01539 0.01537 0.03071 3.11422 D16 -0.09922 0.00004 0.01965 0.02371 0.04322 -0.05600 D17 1.23297 -0.00031 -0.02682 -0.04561 -0.07241 1.16056 D18 -2.89460 -0.00032 -0.02884 -0.04046 -0.06946 -2.96406 D19 -0.87037 -0.00061 -0.03296 -0.04567 -0.07883 -0.94920 D20 -1.88006 -0.00020 -0.03451 -0.05169 -0.08617 -1.96623 D21 0.27555 -0.00022 -0.03653 -0.04654 -0.08322 0.19233 D22 2.29978 -0.00050 -0.04065 -0.05175 -0.09259 2.20719 D23 0.01624 0.00004 -0.00595 -0.00447 -0.01035 0.00589 D24 -3.13003 -0.00010 -0.00247 -0.00820 -0.01066 -3.14069 D25 -3.08579 -0.00007 -0.00986 -0.01239 -0.02219 -3.10798 D26 0.05112 -0.00021 -0.00639 -0.01612 -0.02250 0.02862 D27 -1.54998 -0.00006 -0.00974 0.00038 -0.00934 -1.55932 D28 0.56167 -0.00051 0.00600 -0.00144 0.00441 0.56608 D29 2.69946 -0.00028 -0.00749 -0.00215 -0.00971 2.68975 D30 1.55080 0.00006 -0.00552 0.00859 0.00301 1.55381 D31 -2.62073 -0.00039 0.01022 0.00677 0.01677 -2.60397 D32 -0.48294 -0.00016 -0.00327 0.00605 0.00265 -0.48030 D33 0.00519 -0.00007 0.00057 -0.00257 -0.00204 0.00315 D34 -3.13928 -0.00011 0.00404 -0.00478 -0.00077 -3.14005 D35 -3.13173 0.00007 -0.00288 0.00115 -0.00172 -3.13346 D36 0.00698 0.00003 0.00059 -0.00106 -0.00045 0.00653 D37 -0.94880 0.00080 0.02345 0.04385 0.06746 -0.88134 D38 1.21709 0.00077 0.03164 0.05050 0.08186 1.29894 D39 -3.06274 0.00070 0.02898 0.04754 0.07668 -2.98606 D40 -2.88540 0.00017 -0.00776 -0.00474 -0.01239 -2.89780 D41 -1.01099 -0.00022 -0.01653 -0.00562 -0.02202 -1.03301 D42 -0.77857 0.00003 -0.00200 -0.00400 -0.00600 -0.78457 D43 1.09585 -0.00036 -0.01078 -0.00487 -0.01563 1.08022 D44 1.22793 0.00004 -0.00200 -0.00629 -0.00840 1.21953 D45 3.10235 -0.00036 -0.01078 -0.00716 -0.01803 3.08432 D46 1.25244 -0.00001 -0.00109 -0.01627 -0.01778 1.23466 D47 -3.11292 -0.00068 -0.00467 -0.01966 -0.02453 -3.13745 Item Value Threshold Converged? Maximum Force 0.001717 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.148453 0.001800 NO RMS Displacement 0.035183 0.001200 NO Predicted change in Energy=-2.403400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.146576 0.450980 0.141936 2 6 0 -2.036723 1.275281 -0.041744 3 6 0 -0.753548 0.725706 -0.205775 4 6 0 -0.591824 -0.672525 -0.195790 5 6 0 -1.717983 -1.496132 -0.006542 6 6 0 -2.985019 -0.939376 0.162882 7 1 0 0.553621 2.273262 0.565990 8 1 0 -4.136070 0.887557 0.265517 9 1 0 -2.169517 2.356954 -0.062514 10 6 0 0.391920 1.692719 -0.366588 11 6 0 0.734043 -1.312228 -0.415746 12 1 0 -1.598943 -2.578739 0.002981 13 1 0 -3.848957 -1.586272 0.309978 14 1 0 0.888689 -1.491451 -1.502681 15 16 0 2.041040 -0.235803 0.257193 16 8 0 3.320936 -0.713465 -0.262388 17 8 0 1.630419 1.105302 -0.754032 18 1 0 0.202225 2.407560 -1.201038 19 1 0 0.815543 -2.311916 0.048685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394627 0.000000 3 C 2.433714 1.405517 0.000000 4 C 2.811242 2.430106 1.407588 0.000000 5 C 2.419539 2.789904 2.430307 1.407969 0.000000 6 C 1.399868 2.417818 2.808535 2.434592 1.394296 7 H 4.146323 2.841688 2.167774 3.251156 4.438052 8 H 1.088563 2.156849 3.419031 3.899788 3.406338 9 H 2.151553 1.089991 2.164824 3.418277 3.879856 10 C 3.784372 2.485576 1.507671 2.567353 3.840585 11 C 4.298735 3.809492 2.531835 1.488464 2.492729 12 H 3.404949 3.879062 3.417255 2.165053 1.089174 13 H 2.161475 3.405346 3.897794 3.420475 2.156238 14 H 4.770867 4.283361 3.048720 2.137878 3.005527 15 S 5.234150 4.359002 2.991415 2.707008 3.973442 16 O 6.583929 5.719118 4.321554 3.913540 5.105753 17 O 4.904139 3.739543 2.475475 2.900114 4.305576 18 H 4.104419 2.763858 2.175473 3.335859 4.511410 19 H 4.831219 4.583839 3.428402 2.174408 2.662199 6 7 8 9 10 6 C 0.000000 7 H 4.796407 0.000000 8 H 2.161744 4.899354 0.000000 9 H 3.403180 2.795980 2.476704 0.000000 10 C 4.314161 1.110351 4.642256 2.663575 0.000000 11 C 3.782228 3.721841 5.387131 4.692369 3.024760 12 H 2.152739 5.337830 4.303621 4.968995 4.727100 13 H 1.089266 5.860396 2.490832 4.302127 5.403199 14 H 4.252587 4.308682 5.833902 5.122199 3.417078 15 S 5.075942 2.933118 6.278432 4.955138 2.613024 16 O 6.324314 4.155091 7.645188 6.293845 3.792059 17 O 5.130663 2.065450 5.859973 4.060091 1.424447 18 H 4.818794 1.806628 4.825142 2.631342 1.115029 19 H 4.042422 4.621695 5.899332 5.542679 4.048334 11 12 13 14 15 11 C 0.000000 12 H 2.687417 0.000000 13 H 4.648189 2.478265 0.000000 14 H 1.112414 3.104437 5.073462 0.000000 15 S 1.822026 4.336295 6.043064 2.449841 0.000000 16 O 2.659708 5.268290 7.245464 2.838910 1.461594 17 O 2.600457 4.957218 6.196793 2.802456 1.729089 18 H 3.838794 5.436639 5.886080 3.970454 3.534833 19 H 1.105311 2.429615 4.727831 1.756488 2.419827 16 17 18 19 16 O 0.000000 17 O 2.531299 0.000000 18 H 4.510900 1.983791 0.000000 19 H 2.988110 3.603575 4.920509 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.192598 0.391995 0.151137 2 6 0 -2.095038 1.250005 0.086605 3 6 0 -0.793041 0.740600 -0.057582 4 6 0 -0.599163 -0.650550 -0.149329 5 6 0 -1.713284 -1.508631 -0.079989 6 6 0 -2.999584 -0.992180 0.070913 7 1 0 0.439897 2.247507 0.895486 8 1 0 -4.196769 0.797784 0.260429 9 1 0 -2.252085 2.327083 0.144218 10 6 0 0.335665 1.739732 -0.086440 11 6 0 0.750199 -1.244500 -0.354194 12 1 0 -1.569424 -2.586020 -0.149541 13 1 0 -3.854022 -1.665625 0.124834 14 1 0 0.959671 -1.333808 -1.443052 15 16 0 1.998653 -0.199307 0.463554 16 8 0 3.312311 -0.608887 -0.029196 17 8 0 1.604381 1.209461 -0.458220 18 1 0 0.168460 2.514662 -0.870541 19 1 0 0.833349 -2.276091 0.033903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4364514 0.6824206 0.5522074 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 339.6700000617 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:\Y3\TS\Exercise 3\DA\Attempt 2\initial_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000962 0.000543 0.001157 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.718917227451E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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 0.000285142 0.000050148 -0.000139860 2 6 0.000063930 -0.000511932 0.000127527 3 6 -0.000096033 -0.000866445 0.000364593 4 6 0.000075143 0.000652157 -0.000159071 5 6 0.000268282 0.000549979 0.000278288 6 6 0.000313542 -0.000008104 0.000099694 7 1 -0.000494191 0.000045325 -0.000136147 8 1 0.000003208 -0.000036970 0.000058730 9 1 0.000127467 -0.000051205 0.000161546 10 6 0.000778361 0.000581579 -0.001317569 11 6 -0.000721439 -0.001332572 0.001040247 12 1 0.000025586 0.000071015 -0.000102475 13 1 0.000005168 0.000047898 -0.000123238 14 1 0.000753334 0.000531510 0.000066212 15 16 -0.000894365 -0.000306131 -0.000826665 16 8 0.000781562 -0.000449929 -0.000101251 17 8 -0.000745946 0.001889759 0.000759839 18 1 0.000189708 -0.000617124 0.000195067 19 1 -0.000718458 -0.000238957 -0.000245466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889759 RMS 0.000558038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000984762 RMS 0.000359112 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.01D-04 DEPred=-2.40D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 1.4270D+00 7.8010D-01 Trust test= 1.25D+00 RLast= 2.60D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00345 0.01100 0.01482 0.01623 0.02033 Eigenvalues --- 0.02073 0.02090 0.02104 0.02117 0.02119 Eigenvalues --- 0.02136 0.04711 0.04994 0.05891 0.07114 Eigenvalues --- 0.07241 0.09593 0.10959 0.12247 0.12594 Eigenvalues --- 0.15861 0.15991 0.16000 0.16007 0.16157 Eigenvalues --- 0.19478 0.22000 0.22380 0.22640 0.23864 Eigenvalues --- 0.24287 0.25072 0.31040 0.31516 0.32323 Eigenvalues --- 0.32766 0.33005 0.33645 0.34878 0.34904 Eigenvalues --- 0.34997 0.35004 0.35619 0.39434 0.41516 Eigenvalues --- 0.42525 0.44477 0.45800 0.46110 0.49807 Eigenvalues --- 0.93691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.27792401D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36766 -0.32741 -0.04025 Iteration 1 RMS(Cart)= 0.02586574 RMS(Int)= 0.00046940 Iteration 2 RMS(Cart)= 0.00052567 RMS(Int)= 0.00019311 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00019311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63546 -0.00043 -0.00028 -0.00173 -0.00198 2.63348 R2 2.64537 -0.00035 0.00084 -0.00085 0.00007 2.64543 R3 2.05709 -0.00001 0.00015 -0.00013 0.00002 2.05710 R4 2.65604 -0.00046 0.00157 -0.00130 0.00022 2.65627 R5 2.05978 -0.00007 -0.00003 -0.00022 -0.00025 2.05954 R6 2.65996 -0.00057 -0.00004 -0.00298 -0.00316 2.65680 R7 2.84909 0.00023 -0.00146 -0.00061 -0.00225 2.84684 R8 2.66068 -0.00068 0.00099 -0.00255 -0.00159 2.65909 R9 2.81279 -0.00061 0.00016 -0.00361 -0.00332 2.80947 R10 2.63484 -0.00045 -0.00019 -0.00194 -0.00207 2.63277 R11 2.05824 -0.00007 0.00006 -0.00037 -0.00031 2.05793 R12 2.05841 -0.00005 0.00018 -0.00028 -0.00010 2.05832 R13 2.09826 -0.00016 -0.00047 -0.00075 -0.00123 2.09703 R14 2.69182 -0.00095 0.00276 -0.00143 0.00119 2.69300 R15 2.10710 -0.00057 0.00189 -0.00081 0.00107 2.10817 R16 2.10216 -0.00005 -0.00179 -0.00014 -0.00192 2.10024 R17 3.44313 0.00000 -0.00007 0.00028 0.00030 3.44343 R18 2.08874 0.00006 0.00108 -0.00050 0.00058 2.08931 R19 2.76201 0.00087 -0.00069 0.00085 0.00017 2.76218 R20 3.26750 0.00096 -0.00736 0.00247 -0.00480 3.26271 A1 2.09113 -0.00012 0.00036 -0.00047 -0.00010 2.09102 A2 2.09588 0.00010 0.00030 0.00037 0.00067 2.09655 A3 2.09617 0.00002 -0.00066 0.00010 -0.00056 2.09561 A4 2.10691 0.00017 -0.00006 0.00055 0.00035 2.10726 A5 2.08530 0.00002 0.00017 0.00028 0.00052 2.08581 A6 2.09097 -0.00018 -0.00011 -0.00082 -0.00086 2.09011 A7 2.08573 -0.00013 -0.00056 -0.00062 -0.00106 2.08468 A8 2.04348 -0.00042 -0.00207 -0.00261 -0.00417 2.03931 A9 2.15387 0.00055 0.00274 0.00326 0.00530 2.15918 A10 2.08303 0.00005 0.00074 0.00066 0.00139 2.08442 A11 2.12729 0.00048 -0.00269 0.00098 -0.00209 2.12520 A12 2.07252 -0.00053 0.00209 -0.00154 0.00089 2.07340 A13 2.10551 0.00015 -0.00039 0.00038 -0.00010 2.10541 A14 2.08885 -0.00013 -0.00056 -0.00075 -0.00126 2.08759 A15 2.08881 -0.00003 0.00095 0.00037 0.00137 2.09018 A16 2.09400 -0.00011 0.00003 -0.00046 -0.00041 2.09358 A17 2.09478 0.00003 -0.00054 0.00017 -0.00038 2.09440 A18 2.09441 0.00009 0.00051 0.00029 0.00079 2.09520 A19 1.93522 -0.00055 0.00472 -0.00301 0.00195 1.93717 A20 2.00986 -0.00023 0.00458 0.00374 0.00733 2.01719 A21 1.94096 0.00035 -0.00313 -0.00055 -0.00344 1.93752 A22 1.89383 0.00045 -0.00472 -0.00147 -0.00598 1.88784 A23 1.89455 0.00009 0.00131 0.00112 0.00235 1.89691 A24 1.78108 -0.00005 -0.00354 0.00039 -0.00276 1.77833 A25 1.91502 0.00060 0.00073 0.00401 0.00476 1.91977 A26 1.90762 -0.00074 -0.00336 -0.00405 -0.00757 1.90005 A27 1.97392 -0.00020 0.00258 -0.00259 0.00001 1.97393 A28 1.93514 -0.00063 0.00630 -0.00458 0.00172 1.93686 A29 1.82822 0.00000 -0.00166 0.00131 -0.00035 1.82787 A30 1.90313 0.00098 -0.00423 0.00601 0.00188 1.90501 A31 1.87946 0.00002 -0.00262 -0.00162 -0.00403 1.87543 A32 1.64273 0.00083 0.00243 0.00419 0.00651 1.64924 A33 1.82713 0.00029 -0.00428 -0.00128 -0.00551 1.82162 A34 1.94685 -0.00018 0.00320 0.00659 0.00892 1.95577 D1 -0.00073 0.00001 -0.00067 0.00003 -0.00063 -0.00136 D2 3.13587 0.00005 -0.00150 0.00161 0.00016 3.13604 D3 -3.13897 0.00000 -0.00051 -0.00074 -0.00126 -3.14023 D4 -0.00236 0.00004 -0.00134 0.00084 -0.00047 -0.00284 D5 -0.00575 0.00004 0.00317 0.00222 0.00536 -0.00039 D6 3.13745 0.00007 0.00247 0.00229 0.00474 -3.14100 D7 3.13249 0.00006 0.00301 0.00299 0.00600 3.13849 D8 -0.00750 0.00008 0.00231 0.00306 0.00538 -0.00212 D9 0.00977 -0.00008 -0.00427 -0.00327 -0.00751 0.00225 D10 -3.11763 -0.00007 -0.00969 -0.00555 -0.01513 -3.13276 D11 -3.12682 -0.00012 -0.00344 -0.00487 -0.00831 -3.13513 D12 0.02897 -0.00011 -0.00886 -0.00715 -0.01592 0.01304 D13 -0.01224 0.00009 0.00665 0.00424 0.01083 -0.00141 D14 3.10074 0.00010 0.01154 0.00847 0.01989 3.12063 D15 3.11422 0.00007 0.01233 0.00662 0.01891 3.13313 D16 -0.05600 0.00008 0.01722 0.01085 0.02797 -0.02802 D17 1.16056 -0.00017 -0.02844 -0.02694 -0.05534 1.10523 D18 -2.96406 -0.00019 -0.02749 -0.02850 -0.05613 -3.02019 D19 -0.94920 -0.00015 -0.03121 -0.02594 -0.05732 -1.00652 D20 -1.96623 -0.00015 -0.03402 -0.02928 -0.06325 -2.02948 D21 0.19233 -0.00017 -0.03307 -0.03084 -0.06404 0.12829 D22 2.20719 -0.00013 -0.03679 -0.02828 -0.06523 2.14196 D23 0.00589 -0.00003 -0.00421 -0.00204 -0.00620 -0.00032 D24 -3.14069 -0.00007 -0.00409 -0.00206 -0.00613 3.13636 D25 -3.10798 -0.00006 -0.00883 -0.00618 -0.01495 -3.12293 D26 0.02862 -0.00010 -0.00870 -0.00620 -0.01488 0.01375 D27 -1.55932 0.00054 -0.00409 0.01112 0.00705 -1.55228 D28 0.56608 -0.00033 0.00203 0.00541 0.00733 0.57341 D29 2.68975 0.00027 -0.00408 0.00844 0.00435 2.69410 D30 1.55381 0.00056 0.00074 0.01536 0.01606 1.56987 D31 -2.60397 -0.00031 0.00686 0.00965 0.01635 -2.58762 D32 -0.48030 0.00029 0.00075 0.01269 0.01336 -0.46694 D33 0.00315 -0.00003 -0.00071 -0.00120 -0.00193 0.00122 D34 -3.14005 -0.00005 -0.00001 -0.00128 -0.00131 -3.14135 D35 -3.13346 0.00001 -0.00083 -0.00118 -0.00199 -3.13545 D36 0.00653 -0.00001 -0.00013 -0.00125 -0.00137 0.00516 D37 -0.88134 0.00084 0.02639 0.03184 0.05830 -0.82304 D38 1.29894 0.00030 0.03224 0.02940 0.06145 1.36039 D39 -2.98606 0.00056 0.03015 0.03028 0.06052 -2.92555 D40 -2.89780 -0.00013 -0.00508 -0.00366 -0.00867 -2.90646 D41 -1.03301 0.00048 -0.00922 -0.00382 -0.01293 -1.04593 D42 -0.78457 -0.00026 -0.00234 -0.00425 -0.00662 -0.79119 D43 1.08022 0.00034 -0.00648 -0.00440 -0.01088 1.06934 D44 1.21953 -0.00004 -0.00322 -0.00173 -0.00498 1.21454 D45 3.08432 0.00056 -0.00736 -0.00189 -0.00924 3.07508 D46 1.23466 -0.00031 -0.00661 -0.01367 -0.02063 1.21403 D47 -3.13745 0.00001 -0.00933 -0.01431 -0.02384 3.12190 Item Value Threshold Converged? Maximum Force 0.000985 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.103777 0.001800 NO RMS Displacement 0.025872 0.001200 NO Predicted change in Energy=-9.734322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140329 0.451291 0.161307 2 6 0 -2.030548 1.273806 -0.022845 3 6 0 -0.750537 0.722806 -0.206642 4 6 0 -0.593015 -0.674259 -0.206699 5 6 0 -1.719342 -1.497013 -0.021035 6 6 0 -2.983007 -0.939744 0.162287 7 1 0 0.527710 2.314360 0.522544 8 1 0 -4.127258 0.888682 0.301485 9 1 0 -2.159389 2.356013 -0.027954 10 6 0 0.388219 1.692629 -0.385989 11 6 0 0.732274 -1.312441 -0.422652 12 1 0 -1.601473 -2.579619 -0.025452 13 1 0 -3.848331 -1.585596 0.305386 14 1 0 0.901908 -1.478050 -1.508470 15 16 0 2.024906 -0.239515 0.283250 16 8 0 3.312356 -0.715390 -0.219271 17 8 0 1.644572 1.110719 -0.723324 18 1 0 0.206179 2.366852 -1.255955 19 1 0 0.808382 -2.318117 0.030353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393577 0.000000 3 C 2.433149 1.405635 0.000000 4 C 2.809110 2.428015 1.405917 0.000000 5 C 2.418335 2.788242 2.429121 1.407128 0.000000 6 C 1.399904 2.416869 2.807865 2.432837 1.393200 7 H 4.129894 2.815116 2.167641 3.274089 4.457722 8 H 1.088572 2.156317 3.418765 3.897679 3.404941 9 H 2.150820 1.089861 2.164292 3.415848 3.878079 10 C 3.780357 2.481475 1.506481 2.568486 3.840419 11 C 4.295208 3.805483 2.527374 1.486709 2.491141 12 H 3.404317 3.877241 3.415103 2.163385 1.089012 13 H 2.161235 3.404152 3.897078 3.419042 2.155688 14 H 4.780188 4.287085 3.044520 2.139038 3.013930 15 S 5.212651 4.339417 2.978109 2.698622 3.961474 16 O 6.568342 5.704568 4.309949 3.905608 5.095901 17 O 4.910468 3.744833 2.480722 2.908581 4.313861 18 H 4.108177 2.778175 2.172384 3.314816 4.490224 19 H 4.824841 4.578675 3.425435 2.173103 2.658240 6 7 8 9 10 6 C 0.000000 7 H 4.800428 0.000000 8 H 2.161441 4.873412 0.000000 9 H 3.402433 2.743225 2.476711 0.000000 10 C 4.312210 1.109702 4.637723 2.656797 0.000000 11 C 3.779467 3.753522 5.383713 4.687756 3.024924 12 H 2.152457 5.365142 4.302975 4.967065 4.726622 13 H 1.089214 5.865709 2.489954 4.301153 5.401213 14 H 4.263071 4.318265 5.845500 5.124793 3.402506 15 S 5.058077 2.970039 6.254780 4.933754 2.619123 16 O 6.310904 4.181378 7.628373 6.277747 3.791692 17 O 5.138404 2.061145 5.866307 4.062562 1.425075 18 H 4.807899 1.808092 4.836246 2.665335 1.115598 19 H 4.036329 4.666998 5.892165 5.537016 4.054128 11 12 13 14 15 11 C 0.000000 12 H 2.685122 0.000000 13 H 4.646137 2.479094 0.000000 14 H 1.111397 3.111224 5.085903 0.000000 15 S 1.822187 4.326893 6.025556 2.450582 0.000000 16 O 2.656060 5.259147 7.232424 2.837947 1.461681 17 O 2.606606 4.964114 6.204864 2.805304 1.726551 18 H 3.808986 5.408264 5.873558 3.915492 3.531299 19 H 1.105617 2.424644 4.721992 1.755687 2.421667 16 17 18 19 16 O 0.000000 17 O 2.523934 0.000000 18 H 4.497029 1.982560 0.000000 19 H 2.983442 3.608900 4.895526 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.184331 0.393681 0.172812 2 6 0 -2.086806 1.249499 0.101594 3 6 0 -0.787787 0.739463 -0.066404 4 6 0 -0.598429 -0.650082 -0.165957 5 6 0 -1.712539 -1.506579 -0.093989 6 6 0 -2.995355 -0.989937 0.074744 7 1 0 0.421130 2.294682 0.838295 8 1 0 -4.186137 0.799566 0.301773 9 1 0 -2.240079 2.326145 0.173273 10 6 0 0.335095 1.742316 -0.120313 11 6 0 0.749195 -1.243657 -0.370614 12 1 0 -1.569806 -2.583102 -0.175676 13 1 0 -3.850997 -1.661704 0.129444 14 1 0 0.969082 -1.321621 -1.457249 15 16 0 1.985368 -0.203340 0.471991 16 8 0 3.303791 -0.613745 -0.007426 17 8 0 1.617791 1.212856 -0.444662 18 1 0 0.175200 2.477983 -0.943590 19 1 0 0.828798 -2.279614 0.007336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4270314 0.6851664 0.5542603 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 339.8057522004 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:\Y3\TS\Exercise 3\DA\Attempt 2\initial_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 0.000416 0.000587 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.720231530493E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-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 -0.000375570 0.000065970 0.000030772 2 6 -0.000058606 0.000125872 0.000065987 3 6 -0.000437623 0.000060599 0.000176477 4 6 0.000506794 0.000415296 -0.000053490 5 6 -0.000029050 -0.000380379 0.000363696 6 6 -0.000439259 -0.000148427 0.000149612 7 1 -0.000385444 0.000176792 0.000128377 8 1 -0.000044517 0.000005895 0.000006196 9 1 0.000026109 0.000095784 0.000065697 10 6 0.001685137 0.000631866 -0.001700011 11 6 -0.000212559 -0.001426424 0.001025243 12 1 -0.000067225 -0.000134124 -0.000021172 13 1 -0.000046503 -0.000008375 -0.000071564 14 1 0.000819556 0.000502144 -0.000266727 15 16 -0.000228642 -0.000772623 -0.000603783 16 8 0.001212859 -0.000474882 0.000131275 17 8 -0.001463255 0.001813830 0.000468010 18 1 0.000059927 -0.000428759 0.000426034 19 1 -0.000522128 -0.000120056 -0.000320630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001813830 RMS 0.000606657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001466811 RMS 0.000363557 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.31D-04 DEPred=-9.73D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.4270D+00 5.8818D-01 Trust test= 1.35D+00 RLast= 1.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.01170 0.01484 0.01634 0.01961 Eigenvalues --- 0.02075 0.02089 0.02104 0.02117 0.02118 Eigenvalues --- 0.02135 0.04657 0.05014 0.05875 0.07105 Eigenvalues --- 0.07265 0.09534 0.11027 0.12274 0.12382 Eigenvalues --- 0.15888 0.16000 0.16001 0.16017 0.16106 Eigenvalues --- 0.19669 0.22000 0.22519 0.22672 0.23881 Eigenvalues --- 0.24184 0.24779 0.31152 0.31797 0.32409 Eigenvalues --- 0.32777 0.33138 0.33422 0.34877 0.34905 Eigenvalues --- 0.34996 0.35008 0.36483 0.39711 0.41503 Eigenvalues --- 0.42538 0.44502 0.45810 0.46109 0.54948 Eigenvalues --- 0.94753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.67370125D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87978 -0.64912 -0.64246 0.41179 Iteration 1 RMS(Cart)= 0.02839520 RMS(Int)= 0.00055488 Iteration 2 RMS(Cart)= 0.00065848 RMS(Int)= 0.00013707 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00013706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63348 0.00044 -0.00077 0.00080 0.00004 2.63352 R2 2.64543 0.00026 0.00029 0.00105 0.00139 2.64682 R3 2.05710 0.00004 0.00012 0.00009 0.00021 2.05731 R4 2.65627 0.00043 0.00099 0.00101 0.00197 2.65823 R5 2.05954 0.00009 -0.00008 0.00043 0.00034 2.05988 R6 2.65680 0.00067 -0.00106 0.00011 -0.00094 2.65586 R7 2.84684 0.00088 0.00060 0.00085 0.00138 2.84821 R8 2.65909 0.00077 0.00090 0.00073 0.00162 2.66071 R9 2.80947 0.00061 0.00047 -0.00101 -0.00041 2.80906 R10 2.63277 0.00051 -0.00041 0.00056 0.00019 2.63295 R11 2.05793 0.00013 0.00012 0.00025 0.00036 2.05830 R12 2.05832 0.00003 0.00006 0.00003 0.00009 2.05841 R13 2.09703 0.00016 -0.00088 0.00087 -0.00001 2.09702 R14 2.69300 -0.00086 0.00051 -0.00236 -0.00197 2.69103 R15 2.10817 -0.00060 -0.00009 -0.00095 -0.00105 2.10713 R16 2.10024 0.00031 -0.00063 0.00046 -0.00018 2.10006 R17 3.44343 0.00024 0.00108 -0.00058 0.00055 3.44398 R18 2.08931 -0.00006 0.00124 -0.00166 -0.00042 2.08889 R19 2.76218 0.00118 0.00038 0.00080 0.00118 2.76336 R20 3.26271 0.00147 0.00005 0.00054 0.00056 3.26326 A1 2.09102 0.00000 -0.00022 0.00007 -0.00015 2.09087 A2 2.09655 0.00001 0.00066 -0.00008 0.00058 2.09712 A3 2.09561 -0.00001 -0.00044 0.00002 -0.00042 2.09519 A4 2.10726 0.00017 0.00112 -0.00039 0.00066 2.10792 A5 2.08581 -0.00006 0.00006 0.00014 0.00023 2.08604 A6 2.09011 -0.00011 -0.00117 0.00025 -0.00088 2.08922 A7 2.08468 -0.00007 -0.00111 0.00021 -0.00080 2.08388 A8 2.03931 0.00005 -0.00366 0.00126 -0.00210 2.03721 A9 2.15918 0.00002 0.00473 -0.00147 0.00291 2.16209 A10 2.08442 -0.00018 0.00024 0.00028 0.00051 2.08493 A11 2.12520 0.00031 -0.00038 -0.00121 -0.00177 2.12343 A12 2.07340 -0.00013 0.00027 0.00095 0.00138 2.07478 A13 2.10541 0.00010 0.00050 -0.00027 0.00020 2.10561 A14 2.08759 0.00003 -0.00075 0.00035 -0.00038 2.08720 A15 2.09018 -0.00013 0.00023 -0.00008 0.00017 2.09035 A16 2.09358 -0.00002 -0.00056 0.00010 -0.00044 2.09315 A17 2.09440 0.00000 -0.00035 0.00008 -0.00028 2.09413 A18 2.09520 0.00003 0.00090 -0.00018 0.00071 2.09591 A19 1.93717 -0.00046 -0.00218 0.00029 -0.00174 1.93543 A20 2.01719 -0.00010 0.00585 0.00199 0.00717 2.02437 A21 1.93752 0.00019 -0.00131 -0.00161 -0.00280 1.93472 A22 1.88784 0.00034 -0.00111 -0.00310 -0.00396 1.88388 A23 1.89691 0.00002 0.00108 0.00046 0.00152 1.89842 A24 1.77833 0.00008 -0.00248 0.00201 -0.00023 1.77810 A25 1.91977 0.00042 0.00586 0.00152 0.00732 1.92710 A26 1.90005 -0.00028 -0.00701 -0.00218 -0.00923 1.89082 A27 1.97393 -0.00013 -0.00018 -0.00006 -0.00005 1.97388 A28 1.93686 -0.00067 -0.00541 -0.00137 -0.00677 1.93008 A29 1.82787 0.00004 0.00023 0.00106 0.00120 1.82907 A30 1.90501 0.00061 0.00666 0.00112 0.00781 1.91282 A31 1.87543 0.00046 -0.00426 0.00341 -0.00065 1.87478 A32 1.64924 0.00038 0.00962 -0.00352 0.00593 1.65516 A33 1.82162 0.00057 -0.00245 -0.00044 -0.00275 1.81887 A34 1.95577 0.00045 0.00816 0.00549 0.01285 1.96862 D1 -0.00136 0.00001 0.00013 0.00070 0.00082 -0.00054 D2 3.13604 0.00001 0.00114 0.00063 0.00177 3.13781 D3 -3.14023 0.00002 0.00051 -0.00075 -0.00025 -3.14048 D4 -0.00284 0.00002 0.00152 -0.00082 0.00070 -0.00214 D5 -0.00039 0.00001 0.00436 -0.00039 0.00396 0.00358 D6 -3.14100 0.00005 0.00593 -0.00161 0.00433 -3.13667 D7 3.13849 0.00001 0.00398 0.00106 0.00503 -3.13966 D8 -0.00212 0.00004 0.00555 -0.00016 0.00540 0.00328 D9 0.00225 -0.00003 -0.00638 0.00004 -0.00633 -0.00408 D10 -3.13276 -0.00005 -0.01098 -0.00116 -0.01214 3.13829 D11 -3.13513 -0.00004 -0.00740 0.00012 -0.00729 3.14077 D12 0.01304 -0.00005 -0.01200 -0.00109 -0.01309 -0.00005 D13 -0.00141 0.00003 0.00814 -0.00108 0.00703 0.00563 D14 3.12063 -0.00001 0.01604 0.00018 0.01618 3.13681 D15 3.13313 0.00005 0.01307 0.00022 0.01326 -3.13680 D16 -0.02802 0.00001 0.02097 0.00148 0.02241 -0.00562 D17 1.10523 -0.00014 -0.04682 -0.01515 -0.06187 1.04335 D18 -3.02019 -0.00014 -0.04544 -0.01756 -0.06311 -3.08330 D19 -1.00652 0.00002 -0.04579 -0.01483 -0.06073 -1.06725 D20 -2.02948 -0.00016 -0.05163 -0.01641 -0.06795 -2.09743 D21 0.12829 -0.00016 -0.05024 -0.01883 -0.06918 0.05911 D22 2.14196 0.00001 -0.05060 -0.01610 -0.06680 2.07516 D23 -0.00032 -0.00001 -0.00373 0.00140 -0.00234 -0.00265 D24 3.13636 -0.00004 -0.00614 0.00197 -0.00418 3.13218 D25 -3.12293 0.00003 -0.01144 0.00020 -0.01120 -3.13413 D26 0.01375 -0.00001 -0.01385 0.00077 -0.01304 0.00071 D27 -1.55228 0.00062 0.01079 0.01534 0.02617 -1.52610 D28 0.57341 -0.00013 0.00331 0.01320 0.01648 0.58989 D29 2.69410 0.00036 0.00677 0.01304 0.01984 2.71393 D30 1.56987 0.00057 0.01864 0.01658 0.03527 1.60514 D31 -2.58762 -0.00017 0.01117 0.01445 0.02557 -2.56205 D32 -0.46694 0.00032 0.01463 0.01429 0.02893 -0.43801 D33 0.00122 -0.00001 -0.00256 -0.00066 -0.00320 -0.00198 D34 -3.14135 -0.00005 -0.00412 0.00056 -0.00357 3.13826 D35 -3.13545 0.00002 -0.00015 -0.00123 -0.00135 -3.13680 D36 0.00516 -0.00001 -0.00172 -0.00002 -0.00172 0.00344 D37 -0.82304 0.00056 0.05062 0.01716 0.06778 -0.75526 D38 1.36039 0.00015 0.05103 0.01648 0.06750 1.42789 D39 -2.92555 0.00033 0.05087 0.01673 0.06759 -2.85795 D40 -2.90646 -0.00018 -0.00511 -0.00868 -0.01379 -2.92025 D41 -1.04593 0.00064 -0.00501 -0.00978 -0.01475 -1.06068 D42 -0.79119 -0.00027 -0.00582 -0.00908 -0.01492 -0.80611 D43 1.06934 0.00055 -0.00571 -0.01018 -0.01587 1.05347 D44 1.21454 -0.00024 -0.00494 -0.00791 -0.01275 1.20180 D45 3.07508 0.00058 -0.00483 -0.00901 -0.01370 3.06137 D46 1.21403 -0.00027 -0.02150 -0.00411 -0.02585 1.18818 D47 3.12190 0.00043 -0.02340 -0.00167 -0.02524 3.09666 Item Value Threshold Converged? Maximum Force 0.001467 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.104682 0.001800 NO RMS Displacement 0.028431 0.001200 NO Predicted change in Energy=-6.338333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.136261 0.451647 0.180983 2 6 0 -2.026118 1.272956 -0.006485 3 6 0 -0.748429 0.720781 -0.209831 4 6 0 -0.593950 -0.676096 -0.218329 5 6 0 -1.721142 -1.498546 -0.030087 6 6 0 -2.982505 -0.940454 0.166838 7 1 0 0.496617 2.356819 0.475174 8 1 0 -4.120687 0.889770 0.336493 9 1 0 -2.151513 2.355728 0.001824 10 6 0 0.386452 1.692800 -0.407079 11 6 0 0.731518 -1.313276 -0.434633 12 1 0 -1.605276 -2.581466 -0.045082 13 1 0 -3.848881 -1.585300 0.308463 14 1 0 0.923110 -1.450356 -1.520680 15 16 0 2.008261 -0.248351 0.311884 16 8 0 3.306768 -0.720134 -0.167322 17 8 0 1.659281 1.117858 -0.684952 18 1 0 0.216835 2.322756 -1.311351 19 1 0 0.799197 -2.329722 -0.005503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393597 0.000000 3 C 2.434525 1.406675 0.000000 4 C 2.809733 2.427917 1.405418 0.000000 5 C 2.418753 2.788331 2.429793 1.407985 0.000000 6 C 1.400638 2.417416 2.809392 2.433811 1.393299 7 H 4.112667 2.787641 2.167023 3.296794 4.476336 8 H 1.088683 2.156777 3.420403 3.898415 3.405327 9 H 2.151128 1.090041 2.164832 3.415615 3.878359 10 C 3.780977 2.481378 1.507210 2.570697 3.843015 11 C 4.295771 3.804794 2.525503 1.486490 2.492694 12 H 3.405113 3.877520 3.415577 2.164078 1.089204 13 H 2.161766 3.404598 3.898647 3.420342 2.156250 14 H 4.794974 4.290357 3.037467 2.144078 3.035830 15 S 5.193577 4.323418 2.968289 2.689906 3.948212 16 O 6.557974 5.695432 4.303797 3.901301 5.089661 17 O 4.918425 3.750538 2.486056 2.917714 4.324544 18 H 4.119632 2.799213 2.170576 3.293202 4.472107 19 H 4.822720 4.578394 3.426729 2.172703 2.653973 6 7 8 9 10 6 C 0.000000 7 H 4.803267 0.000000 8 H 2.161935 4.846747 0.000000 9 H 3.403322 2.690103 2.477636 0.000000 10 C 4.314312 1.109697 4.638110 2.654797 0.000000 11 C 3.780837 3.788472 5.384417 4.686572 3.025941 12 H 2.152810 5.392150 4.303763 4.967541 4.729416 13 H 1.089262 5.869536 2.490108 4.301952 5.403332 14 H 4.285038 4.319712 5.862182 5.124218 3.377505 15 S 5.040614 3.016395 6.233773 4.917427 2.629684 16 O 6.301997 4.216324 7.616608 6.267565 3.795784 17 O 5.148628 2.057353 5.873960 4.065235 1.424031 18 H 4.803058 1.808620 4.856227 2.708245 1.115043 19 H 4.032498 4.720834 5.889597 5.537165 4.063534 11 12 13 14 15 11 C 0.000000 12 H 2.687129 0.000000 13 H 4.648252 2.480142 0.000000 14 H 1.111304 3.138397 5.112326 0.000000 15 S 1.822478 4.316075 6.007791 2.445539 0.000000 16 O 2.656160 5.254302 7.223448 2.836658 1.462307 17 O 2.614157 4.975115 6.215608 2.799306 1.726845 18 H 3.775481 5.382836 5.867431 3.844349 3.529120 19 H 1.105394 2.417940 4.717772 1.756246 2.427896 16 17 18 19 16 O 0.000000 17 O 2.521977 0.000000 18 H 4.485049 1.981112 0.000000 19 H 2.984104 3.617624 4.867231 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178298 0.393646 0.195260 2 6 0 -2.081044 1.249055 0.115132 3 6 0 -0.784030 0.739853 -0.077749 4 6 0 -0.597067 -0.648905 -0.185438 5 6 0 -1.711356 -1.505854 -0.105310 6 6 0 -2.991950 -0.989935 0.082276 7 1 0 0.395480 2.343564 0.778321 8 1 0 -4.177863 0.798710 0.343668 9 1 0 -2.231681 2.325289 0.200094 10 6 0 0.334827 1.746746 -0.155251 11 6 0 0.750144 -1.240896 -0.395722 12 1 0 -1.569978 -2.581917 -0.197328 13 1 0 -3.847996 -1.661024 0.139855 14 1 0 0.986617 -1.290788 -1.480428 15 16 0 1.972157 -0.210572 0.479802 16 8 0 3.298753 -0.618156 0.018978 17 8 0 1.630388 1.220439 -0.424298 18 1 0 0.185699 2.440348 -1.015482 19 1 0 0.824711 -2.285565 -0.042164 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4126115 0.6870667 0.5556480 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 339.7862173038 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:\Y3\TS\Exercise 3\DA\Attempt 2\initial_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000513 0.000487 0.000393 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721338207597E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-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 0.000062667 -0.000143161 0.000058197 2 6 0.000116845 -0.000177191 -0.000011392 3 6 -0.000777942 0.000561278 0.000031933 4 6 0.000064322 -0.000152607 0.000088623 5 6 -0.000031613 0.000009934 0.000174637 6 6 -0.000019007 0.000150430 -0.000014430 7 1 -0.000077909 0.000167308 0.000176448 8 1 0.000045307 -0.000002650 -0.000059213 9 1 -0.000012985 -0.000011933 -0.000038951 10 6 0.000876728 -0.000056259 -0.001048801 11 6 -0.000260493 -0.000512841 0.000378397 12 1 -0.000049660 -0.000000440 0.000060871 13 1 0.000044783 0.000014397 0.000002586 14 1 0.000240136 0.000253327 -0.000273868 15 16 0.000537120 -0.000586349 -0.000155549 16 8 0.000641091 -0.000213341 0.000297224 17 8 -0.001060437 0.000683771 0.000366967 18 1 -0.000169363 -0.000070755 0.000228034 19 1 -0.000169591 0.000087082 -0.000261714 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060437 RMS 0.000346071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000797699 RMS 0.000206734 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.11D-04 DEPred=-6.34D-05 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 1.4270D+00 6.5809D-01 Trust test= 1.75D+00 RLast= 2.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.01253 0.01488 0.01643 0.01863 Eigenvalues --- 0.02078 0.02092 0.02112 0.02117 0.02119 Eigenvalues --- 0.02134 0.04580 0.05000 0.05863 0.07105 Eigenvalues --- 0.07330 0.09462 0.10658 0.11695 0.12330 Eigenvalues --- 0.15466 0.15998 0.16000 0.16016 0.16024 Eigenvalues --- 0.19849 0.22000 0.22522 0.22649 0.23835 Eigenvalues --- 0.24632 0.25217 0.30165 0.31428 0.32368 Eigenvalues --- 0.32805 0.32952 0.33575 0.34873 0.34910 Eigenvalues --- 0.34994 0.35033 0.35984 0.39095 0.41508 Eigenvalues --- 0.42975 0.44686 0.45824 0.46156 0.54889 Eigenvalues --- 0.93248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.03682582D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.92978 -1.10213 -0.02725 0.37613 -0.17652 Iteration 1 RMS(Cart)= 0.02633191 RMS(Int)= 0.00047904 Iteration 2 RMS(Cart)= 0.00055905 RMS(Int)= 0.00016866 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00016866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63352 -0.00009 0.00001 -0.00091 -0.00087 2.63264 R2 2.64682 -0.00018 0.00096 -0.00096 0.00008 2.64690 R3 2.05731 -0.00005 0.00010 -0.00026 -0.00016 2.05715 R4 2.65823 -0.00024 0.00102 -0.00119 -0.00021 2.65802 R5 2.05988 -0.00001 0.00031 -0.00031 0.00000 2.05988 R6 2.65586 0.00039 -0.00110 0.00050 -0.00071 2.65515 R7 2.84821 0.00021 0.00088 -0.00019 0.00056 2.84878 R8 2.66071 0.00006 0.00048 -0.00022 0.00023 2.66094 R9 2.80906 0.00035 -0.00139 0.00101 -0.00029 2.80876 R10 2.63295 -0.00005 -0.00006 -0.00067 -0.00069 2.63227 R11 2.05830 -0.00001 0.00020 -0.00018 0.00002 2.05831 R12 2.05841 -0.00004 -0.00001 -0.00019 -0.00020 2.05821 R13 2.09702 0.00023 0.00023 0.00071 0.00094 2.09797 R14 2.69103 -0.00037 -0.00251 0.00076 -0.00184 2.68919 R15 2.10713 -0.00020 -0.00118 0.00027 -0.00090 2.10622 R16 2.10006 0.00028 0.00015 0.00038 0.00052 2.10058 R17 3.44398 0.00033 0.00011 0.00106 0.00125 3.44524 R18 2.08889 -0.00019 -0.00110 0.00000 -0.00110 2.08779 R19 2.76336 0.00054 0.00114 -0.00037 0.00077 2.76413 R20 3.26326 0.00080 0.00131 0.00005 0.00140 3.26467 A1 2.09087 0.00006 -0.00016 0.00038 0.00023 2.09111 A2 2.09712 -0.00005 0.00031 -0.00024 0.00007 2.09719 A3 2.09519 -0.00001 -0.00015 -0.00014 -0.00030 2.09489 A4 2.10792 0.00001 0.00020 -0.00020 -0.00011 2.10781 A5 2.08604 -0.00002 0.00026 0.00006 0.00037 2.08642 A6 2.08922 0.00000 -0.00046 0.00014 -0.00026 2.08896 A7 2.08388 0.00004 -0.00033 0.00015 -0.00007 2.08381 A8 2.03721 0.00021 -0.00070 0.00094 0.00068 2.03790 A9 2.16209 -0.00024 0.00106 -0.00109 -0.00062 2.16147 A10 2.08493 -0.00016 0.00049 -0.00020 0.00032 2.08525 A11 2.12343 0.00016 -0.00126 -0.00136 -0.00299 2.12044 A12 2.07478 0.00000 0.00082 0.00154 0.00270 2.07748 A13 2.10561 0.00000 0.00004 -0.00036 -0.00041 2.10520 A14 2.08720 0.00006 -0.00016 0.00040 0.00028 2.08749 A15 2.09035 -0.00006 0.00012 -0.00004 0.00012 2.09047 A16 2.09315 0.00005 -0.00025 0.00025 0.00002 2.09317 A17 2.09413 -0.00001 -0.00004 -0.00018 -0.00024 2.09389 A18 2.09591 -0.00004 0.00030 -0.00007 0.00021 2.09612 A19 1.93543 -0.00012 -0.00141 -0.00086 -0.00209 1.93334 A20 2.02437 0.00000 0.00450 0.00187 0.00554 2.02990 A21 1.93472 -0.00009 -0.00198 -0.00104 -0.00281 1.93191 A22 1.88388 0.00001 -0.00332 -0.00110 -0.00414 1.87974 A23 1.89842 -0.00001 0.00112 -0.00067 0.00038 1.89880 A24 1.77810 0.00024 0.00120 0.00186 0.00330 1.78140 A25 1.92710 -0.00005 0.00504 -0.00113 0.00391 1.93100 A26 1.89082 0.00016 -0.00625 -0.00213 -0.00867 1.88215 A27 1.97388 -0.00005 -0.00063 0.00192 0.00137 1.97525 A28 1.93008 -0.00015 -0.00508 0.00055 -0.00451 1.92557 A29 1.82907 0.00005 0.00136 0.00002 0.00138 1.83045 A30 1.91282 0.00002 0.00576 0.00089 0.00682 1.91964 A31 1.87478 0.00055 0.00109 0.00140 0.00266 1.87745 A32 1.65516 -0.00036 0.00199 -0.00238 -0.00076 1.65440 A33 1.81887 0.00050 -0.00159 0.00084 -0.00069 1.81818 A34 1.96862 0.00063 0.00945 0.00394 0.01270 1.98132 D1 -0.00054 -0.00001 0.00073 -0.00011 0.00063 0.00010 D2 3.13781 -0.00003 0.00155 -0.00059 0.00099 3.13879 D3 -3.14048 0.00002 -0.00062 0.00137 0.00074 -3.13974 D4 -0.00214 0.00000 0.00020 0.00089 0.00110 -0.00104 D5 0.00358 -0.00001 0.00211 -0.00112 0.00098 0.00455 D6 -3.13667 0.00000 0.00177 0.00003 0.00179 -3.13487 D7 -3.13966 -0.00004 0.00346 -0.00259 0.00087 -3.13880 D8 0.00328 -0.00003 0.00312 -0.00144 0.00168 0.00496 D9 -0.00408 0.00003 -0.00359 0.00200 -0.00158 -0.00566 D10 3.13829 -0.00001 -0.00723 0.00206 -0.00513 3.13316 D11 3.14077 0.00005 -0.00441 0.00248 -0.00194 3.13883 D12 -0.00005 0.00000 -0.00805 0.00253 -0.00548 -0.00553 D13 0.00563 -0.00003 0.00359 -0.00264 0.00092 0.00655 D14 3.13681 -0.00010 0.00930 -0.00428 0.00500 -3.14137 D15 -3.13680 0.00002 0.00750 -0.00270 0.00473 -3.13207 D16 -0.00562 -0.00006 0.01322 -0.00434 0.00881 0.00320 D17 1.04335 -0.00005 -0.04150 -0.01036 -0.05177 0.99158 D18 -3.08330 -0.00014 -0.04370 -0.01111 -0.05484 -3.13813 D19 -1.06725 0.00011 -0.04063 -0.00823 -0.04897 -1.11622 D20 -2.09743 -0.00010 -0.04532 -0.01031 -0.05549 -2.15292 D21 0.05911 -0.00018 -0.04752 -0.01106 -0.05856 0.00055 D22 2.07516 0.00006 -0.04445 -0.00818 -0.05269 2.02247 D23 -0.00265 0.00000 -0.00080 0.00145 0.00067 -0.00198 D24 3.13218 0.00001 -0.00143 0.00104 -0.00038 3.13180 D25 -3.13413 0.00008 -0.00633 0.00306 -0.00327 -3.13740 D26 0.00071 0.00009 -0.00697 0.00265 -0.00433 -0.00362 D27 -1.52610 0.00032 0.02210 0.01478 0.03689 -1.48921 D28 0.58989 0.00021 0.01496 0.01342 0.02823 0.61812 D29 2.71393 0.00032 0.01741 0.01430 0.03164 2.74557 D30 1.60514 0.00024 0.02778 0.01314 0.04094 1.64608 D31 -2.56205 0.00013 0.02064 0.01177 0.03228 -2.52978 D32 -0.43801 0.00024 0.02309 0.01265 0.03568 -0.40233 D33 -0.00198 0.00002 -0.00207 0.00045 -0.00163 -0.00361 D34 3.13826 0.00000 -0.00174 -0.00070 -0.00245 3.13581 D35 -3.13680 0.00001 -0.00143 0.00085 -0.00057 -3.13738 D36 0.00344 -0.00001 -0.00110 -0.00030 -0.00139 0.00205 D37 -0.75526 0.00015 0.04646 0.01315 0.05977 -0.69549 D38 1.42789 0.00000 0.04522 0.01247 0.05764 1.48553 D39 -2.85795 0.00009 0.04571 0.01214 0.05798 -2.79997 D40 -2.92025 -0.00015 -0.01116 -0.00833 -0.01945 -2.93970 D41 -1.06068 0.00036 -0.01200 -0.00802 -0.01997 -1.08065 D42 -0.80611 -0.00019 -0.01212 -0.01074 -0.02286 -0.82897 D43 1.05347 0.00031 -0.01296 -0.01043 -0.02338 1.03008 D44 1.20180 -0.00020 -0.00991 -0.00989 -0.01981 1.18199 D45 3.06137 0.00030 -0.01075 -0.00958 -0.02033 3.04104 D46 1.18818 -0.00021 -0.01725 -0.00475 -0.02230 1.16588 D47 3.09666 0.00035 -0.01585 -0.00385 -0.01986 3.07680 Item Value Threshold Converged? Maximum Force 0.000798 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.102465 0.001800 NO RMS Displacement 0.026385 0.001200 NO Predicted change in Energy=-3.284295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.132517 0.451557 0.196215 2 6 0 -2.023540 1.272218 0.002544 3 6 0 -0.748377 0.719474 -0.213921 4 6 0 -0.595379 -0.677150 -0.227324 5 6 0 -1.721616 -1.499447 -0.031908 6 6 0 -2.980516 -0.940704 0.176051 7 1 0 0.470107 2.388827 0.434766 8 1 0 -4.115188 0.889941 0.361206 9 1 0 -2.147282 2.355123 0.016481 10 6 0 0.385581 1.690341 -0.424015 11 6 0 0.730248 -1.310900 -0.451512 12 1 0 -1.606957 -2.582439 -0.051039 13 1 0 -3.846802 -1.584772 0.320919 14 1 0 0.937825 -1.410907 -1.538950 15 16 0 1.992576 -0.260413 0.340226 16 8 0 3.302733 -0.726802 -0.113100 17 8 0 1.670505 1.120627 -0.646464 18 1 0 0.229179 2.283043 -1.354873 19 1 0 0.792696 -2.340206 -0.054976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393134 0.000000 3 C 2.433951 1.406564 0.000000 4 C 2.808991 2.427450 1.405043 0.000000 5 C 2.418491 2.788274 2.429801 1.408108 0.000000 6 C 1.400679 2.417215 2.809042 2.433320 1.392936 7 H 4.097417 2.766209 2.166157 3.312678 4.487774 8 H 1.088597 2.156331 3.419831 3.897588 3.404835 9 H 2.150943 1.090042 2.164571 3.415043 3.878305 10 C 3.781043 2.482064 1.507508 2.570210 3.843016 11 C 4.294969 3.802895 2.522934 1.486334 2.494645 12 H 3.404937 3.877472 3.415599 2.164369 1.089212 13 H 2.161571 3.404121 3.898185 3.419956 2.155965 14 H 4.800756 4.283111 3.022830 2.146970 3.058045 15 S 5.176313 4.311864 2.963120 2.682032 3.933053 16 O 6.549553 5.690223 4.302716 3.900102 5.084059 17 O 4.922071 3.753686 2.489780 2.922655 4.330006 18 H 4.130522 2.817639 2.168440 3.273225 4.456800 19 H 4.823311 4.580840 3.429549 2.173065 2.651258 6 7 8 9 10 6 C 0.000000 7 H 4.802032 0.000000 8 H 2.161718 4.824624 0.000000 9 H 3.403266 2.650816 2.477549 0.000000 10 C 4.314288 1.110195 4.638332 2.655441 0.000000 11 C 3.781620 3.813285 5.383535 4.683900 3.021092 12 H 2.152563 5.409592 4.303322 4.967497 4.729267 13 H 1.089157 5.868404 2.489549 4.301608 5.403180 14 H 4.302989 4.307237 5.868341 5.110796 3.341525 15 S 5.022090 3.057012 6.215186 4.907573 2.640443 16 O 6.293535 4.246301 7.606863 6.262405 3.801187 17 O 5.153408 2.053861 5.877317 4.066814 1.423056 18 H 4.799835 1.808879 4.874339 2.744699 1.114564 19 H 4.031017 4.765256 5.890193 5.540279 4.067830 11 12 13 14 15 11 C 0.000000 12 H 2.690673 0.000000 13 H 4.649844 2.480040 0.000000 14 H 1.111581 3.172110 5.136341 0.000000 15 S 1.823140 4.301340 5.987707 2.442833 0.000000 16 O 2.659581 5.249028 7.213899 2.844967 1.462714 17 O 2.614271 4.980862 6.220587 2.782448 1.727587 18 H 3.739460 5.361370 5.863608 3.765811 3.528754 19 H 1.104813 2.411851 4.715604 1.756940 2.433400 16 17 18 19 16 O 0.000000 17 O 2.522229 0.000000 18 H 4.477488 1.982543 0.000000 19 H 2.984416 3.619084 4.835464 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.172578 0.390819 0.214490 2 6 0 -2.077985 1.247830 0.123814 3 6 0 -0.783140 0.741230 -0.088687 4 6 0 -0.595818 -0.646537 -0.203400 5 6 0 -1.707675 -1.505688 -0.111726 6 6 0 -2.986128 -0.992098 0.093338 7 1 0 0.371660 2.381469 0.728804 8 1 0 -4.170656 0.793745 0.377383 9 1 0 -2.228457 2.323484 0.216110 10 6 0 0.333311 1.749772 -0.183349 11 6 0 0.751681 -1.232193 -0.427992 12 1 0 -1.566100 -2.581223 -0.209527 13 1 0 -3.840888 -1.664055 0.157544 14 1 0 0.998357 -1.243341 -1.511800 15 16 0 1.960507 -0.218929 0.486270 16 8 0 3.296238 -0.620389 0.045605 17 8 0 1.638525 1.226930 -0.402762 18 1 0 0.194154 2.409111 -1.071133 19 1 0 0.825699 -2.287469 -0.109366 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4013799 0.6887380 0.5571492 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 339.8136601789 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:\Y3\TS\Exercise 3\DA\Attempt 2\initial_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001072 0.000391 0.000022 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721898999794E-01 A.U. after 15 cycles NFock= 14 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 -0.000228793 -0.000204276 0.000086280 2 6 0.000245681 0.000165053 -0.000038993 3 6 -0.000310184 0.000714666 -0.000102672 4 6 0.000041891 -0.000667841 0.000038459 5 6 0.000278240 -0.000102449 0.000032739 6 6 -0.000216112 0.000132099 -0.000047785 7 1 0.000171657 0.000091984 0.000071798 8 1 -0.000027917 0.000030434 -0.000036725 9 1 -0.000045921 0.000025090 -0.000067801 10 6 0.000127732 -0.000271754 -0.000268475 11 6 -0.000157615 -0.000016234 -0.000028905 12 1 0.000000028 0.000004835 0.000080037 13 1 -0.000003416 -0.000035463 0.000074075 14 1 -0.000103054 0.000064298 -0.000119223 15 16 0.000754082 -0.000291588 -0.000094501 16 8 -0.000092249 0.000014898 0.000343967 17 8 -0.000406298 0.000146065 0.000232489 18 1 -0.000078130 0.000080623 0.000010396 19 1 0.000050379 0.000119560 -0.000165159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754082 RMS 0.000220985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573544 RMS 0.000135072 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -5.61D-05 DEPred=-3.28D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.4270D+00 5.9240D-01 Trust test= 1.71D+00 RLast= 1.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.01157 0.01495 0.01629 0.01807 Eigenvalues --- 0.02079 0.02093 0.02109 0.02117 0.02119 Eigenvalues --- 0.02141 0.04617 0.05045 0.05853 0.07221 Eigenvalues --- 0.07349 0.09400 0.11122 0.11806 0.12437 Eigenvalues --- 0.15356 0.15999 0.16000 0.16019 0.16031 Eigenvalues --- 0.19950 0.22000 0.22451 0.22645 0.23911 Eigenvalues --- 0.24590 0.26105 0.29251 0.31468 0.32356 Eigenvalues --- 0.32785 0.32968 0.33782 0.34873 0.34910 Eigenvalues --- 0.34980 0.35014 0.35634 0.38863 0.41604 Eigenvalues --- 0.42835 0.44862 0.45811 0.46213 0.54286 Eigenvalues --- 0.93868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.71994296D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06341 -1.27883 -0.00956 0.33741 -0.11243 Iteration 1 RMS(Cart)= 0.02443297 RMS(Int)= 0.00038101 Iteration 2 RMS(Cart)= 0.00046553 RMS(Int)= 0.00011917 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63264 0.00032 -0.00055 0.00132 0.00080 2.63345 R2 2.64690 0.00005 0.00002 0.00043 0.00051 2.64741 R3 2.05715 0.00003 -0.00017 0.00032 0.00014 2.05729 R4 2.65802 0.00001 -0.00022 0.00024 -0.00002 2.65801 R5 2.05988 0.00003 -0.00002 0.00016 0.00014 2.06002 R6 2.65515 0.00057 0.00019 0.00087 0.00096 2.65611 R7 2.84878 0.00002 0.00046 0.00012 0.00052 2.84929 R8 2.66094 -0.00004 0.00061 -0.00103 -0.00045 2.66049 R9 2.80876 0.00009 0.00066 -0.00177 -0.00109 2.80767 R10 2.63227 0.00028 -0.00032 0.00091 0.00062 2.63289 R11 2.05831 -0.00001 0.00004 -0.00009 -0.00005 2.05826 R12 2.05821 0.00003 -0.00015 0.00025 0.00010 2.05831 R13 2.09797 0.00013 0.00115 -0.00018 0.00097 2.09893 R14 2.68919 -0.00010 -0.00102 -0.00021 -0.00126 2.68793 R15 2.10622 0.00005 -0.00046 0.00021 -0.00025 2.10597 R16 2.10058 0.00009 0.00054 -0.00022 0.00032 2.10090 R17 3.44524 0.00027 0.00115 0.00042 0.00161 3.44685 R18 2.08779 -0.00017 -0.00088 -0.00053 -0.00140 2.08639 R19 2.76413 -0.00019 0.00034 -0.00068 -0.00034 2.76379 R20 3.26467 0.00022 0.00045 0.00013 0.00062 3.26528 A1 2.09111 0.00002 0.00040 -0.00010 0.00031 2.09142 A2 2.09719 -0.00003 -0.00011 -0.00001 -0.00013 2.09706 A3 2.09489 0.00001 -0.00029 0.00012 -0.00018 2.09471 A4 2.10781 -0.00005 -0.00033 -0.00014 -0.00056 2.10725 A5 2.08642 -0.00001 0.00027 -0.00005 0.00026 2.08668 A6 2.08896 0.00006 0.00006 0.00019 0.00030 2.08926 A7 2.08381 0.00003 0.00017 -0.00027 -0.00003 2.08378 A8 2.03790 0.00024 0.00152 0.00052 0.00236 2.04026 A9 2.16147 -0.00026 -0.00169 -0.00024 -0.00234 2.15913 A10 2.08525 -0.00004 0.00010 0.00064 0.00078 2.08603 A11 2.12044 -0.00001 -0.00306 -0.00105 -0.00443 2.11602 A12 2.07748 0.00005 0.00296 0.00041 0.00366 2.08114 A13 2.10520 0.00000 -0.00055 -0.00010 -0.00073 2.10448 A14 2.08749 0.00002 0.00052 -0.00025 0.00030 2.08778 A15 2.09047 -0.00001 0.00003 0.00037 0.00043 2.09090 A16 2.09317 0.00005 0.00022 0.00000 0.00024 2.09341 A17 2.09389 -0.00001 -0.00026 0.00013 -0.00014 2.09375 A18 2.09612 -0.00005 0.00005 -0.00013 -0.00010 2.09602 A19 1.93334 0.00012 -0.00103 0.00065 -0.00029 1.93305 A20 2.02990 0.00006 0.00400 0.00117 0.00463 2.03453 A21 1.93191 -0.00005 -0.00246 0.00107 -0.00123 1.93068 A22 1.87974 -0.00020 -0.00345 -0.00289 -0.00614 1.87359 A23 1.89880 -0.00004 -0.00010 0.00001 -0.00013 1.89867 A24 1.78140 0.00009 0.00316 -0.00018 0.00310 1.78450 A25 1.93100 -0.00018 0.00177 -0.00080 0.00101 1.93202 A26 1.88215 0.00022 -0.00651 -0.00156 -0.00835 1.87380 A27 1.97525 0.00001 0.00220 0.00044 0.00273 1.97799 A28 1.92557 0.00011 -0.00210 0.00142 -0.00067 1.92490 A29 1.83045 0.00002 0.00083 0.00000 0.00079 1.83124 A30 1.91964 -0.00018 0.00407 0.00062 0.00483 1.92448 A31 1.87745 0.00031 0.00310 0.00019 0.00342 1.88087 A32 1.65440 -0.00033 -0.00274 -0.00021 -0.00329 1.65111 A33 1.81818 0.00025 -0.00006 0.00146 0.00148 1.81966 A34 1.98132 0.00041 0.00966 0.00093 0.01019 1.99151 D1 0.00010 0.00000 0.00047 0.00059 0.00107 0.00117 D2 3.13879 -0.00001 0.00023 0.00119 0.00143 3.14022 D3 -3.13974 0.00000 0.00103 -0.00099 0.00004 -3.13970 D4 -0.00104 -0.00001 0.00079 -0.00040 0.00039 -0.00065 D5 0.00455 -0.00003 -0.00012 -0.00186 -0.00198 0.00257 D6 -3.13487 -0.00005 0.00067 -0.00335 -0.00269 -3.13756 D7 -3.13880 -0.00003 -0.00068 -0.00027 -0.00094 -3.13974 D8 0.00496 -0.00005 0.00011 -0.00176 -0.00165 0.00331 D9 -0.00566 0.00005 0.00015 0.00206 0.00220 -0.00346 D10 3.13316 0.00004 -0.00216 0.00348 0.00135 3.13451 D11 3.13883 0.00006 0.00038 0.00147 0.00184 3.14067 D12 -0.00553 0.00005 -0.00192 0.00289 0.00099 -0.00454 D13 0.00655 -0.00007 -0.00109 -0.00342 -0.00452 0.00203 D14 -3.14137 -0.00010 0.00064 -0.00301 -0.00236 3.13946 D15 -3.13207 -0.00006 0.00138 -0.00495 -0.00362 -3.13568 D16 0.00320 -0.00009 0.00311 -0.00453 -0.00146 0.00174 D17 0.99158 0.00004 -0.03742 -0.00330 -0.04065 0.95093 D18 -3.13813 -0.00009 -0.03990 -0.00578 -0.04566 3.09939 D19 -1.11622 0.00004 -0.03496 -0.00446 -0.03947 -1.15569 D20 -2.15292 0.00003 -0.03983 -0.00181 -0.04154 -2.19445 D21 0.00055 -0.00009 -0.04232 -0.00429 -0.04654 -0.04599 D22 2.02247 0.00004 -0.03738 -0.00297 -0.04036 1.98211 D23 -0.00198 0.00003 0.00145 0.00219 0.00366 0.00168 D24 3.13180 0.00006 0.00068 0.00349 0.00418 3.13598 D25 -3.13740 0.00006 -0.00020 0.00179 0.00157 -3.13583 D26 -0.00362 0.00009 -0.00098 0.00309 0.00209 -0.00153 D27 -1.48921 0.00005 0.03095 0.00800 0.03894 -1.45028 D28 0.61812 0.00022 0.02531 0.00828 0.03349 0.65161 D29 2.74557 0.00015 0.02730 0.00825 0.03547 2.78104 D30 1.64608 0.00002 0.03266 0.00841 0.04108 1.68716 D31 -2.52978 0.00019 0.02702 0.00869 0.03564 -2.49414 D32 -0.40233 0.00012 0.02901 0.00866 0.03762 -0.36471 D33 -0.00361 0.00002 -0.00084 0.00046 -0.00039 -0.00400 D34 3.13581 0.00003 -0.00163 0.00195 0.00032 3.13613 D35 -3.13738 0.00000 -0.00007 -0.00084 -0.00091 -3.13829 D36 0.00205 0.00001 -0.00085 0.00065 -0.00020 0.00184 D37 -0.69549 0.00001 0.04343 0.00739 0.05096 -0.64453 D38 1.48553 0.00005 0.04214 0.00673 0.04888 1.53442 D39 -2.79997 -0.00003 0.04210 0.00556 0.04778 -2.75219 D40 -2.93970 -0.00012 -0.01715 -0.00641 -0.02349 -2.96319 D41 -1.08065 0.00009 -0.01762 -0.00490 -0.02247 -1.10312 D42 -0.82897 -0.00013 -0.02029 -0.00752 -0.02783 -0.85680 D43 1.03008 0.00007 -0.02076 -0.00601 -0.02681 1.00327 D44 1.18199 -0.00016 -0.01814 -0.00633 -0.02445 1.15754 D45 3.04104 0.00005 -0.01861 -0.00482 -0.02342 3.01762 D46 1.16588 -0.00010 -0.01550 -0.00323 -0.01890 1.14698 D47 3.07680 0.00017 -0.01308 -0.00284 -0.01603 3.06076 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.104763 0.001800 NO RMS Displacement 0.024478 0.001200 NO Predicted change in Energy=-1.628370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130621 0.450930 0.206757 2 6 0 -2.022938 1.272140 0.005116 3 6 0 -0.749345 0.719025 -0.219438 4 6 0 -0.597131 -0.678169 -0.235488 5 6 0 -1.720883 -1.500820 -0.029258 6 6 0 -2.978392 -0.941594 0.187814 7 1 0 0.451270 2.411823 0.402667 8 1 0 -4.112354 0.889209 0.377987 9 1 0 -2.146672 2.355113 0.019478 10 6 0 0.386138 1.687012 -0.436426 11 6 0 0.728525 -1.306168 -0.471556 12 1 0 -1.605744 -2.583764 -0.046591 13 1 0 -3.843340 -1.585528 0.341419 14 1 0 0.946034 -1.367403 -1.560099 15 16 0 1.976999 -0.273121 0.365748 16 8 0 3.297440 -0.735862 -0.060064 17 8 0 1.679764 1.121655 -0.609925 18 1 0 0.245048 2.250657 -1.387402 19 1 0 0.789478 -2.347722 -0.110414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393559 0.000000 3 C 2.433926 1.406556 0.000000 4 C 2.808740 2.427863 1.405553 0.000000 5 C 2.419172 2.789574 2.430591 1.407872 0.000000 6 C 1.400948 2.418034 2.809299 2.432896 1.393263 7 H 4.088206 2.752931 2.166577 3.324822 4.495952 8 H 1.088672 2.156694 3.419899 3.897412 3.405469 9 H 2.151544 1.090114 2.164807 3.415682 3.879677 10 C 3.782747 2.484094 1.507781 2.569295 3.842863 11 C 4.294242 3.800715 2.519736 1.485757 2.496621 12 H 3.405702 3.878752 3.416389 2.164318 1.089185 13 H 2.161774 3.404883 3.898504 3.419648 2.156246 14 H 4.800754 4.269880 3.004141 2.147324 3.077942 15 S 5.161135 4.303183 2.959687 2.674266 3.916327 16 O 6.542143 5.687067 4.303320 3.898947 5.076384 17 O 4.925104 3.756451 2.493022 2.926401 4.333469 18 H 4.144334 2.835553 2.167684 3.257943 4.447811 19 H 4.827031 4.585458 3.432900 2.173876 2.650612 6 7 8 9 10 6 C 0.000000 7 H 4.801474 0.000000 8 H 2.161915 4.810991 0.000000 9 H 3.404170 2.626662 2.478167 0.000000 10 C 4.315009 1.110707 4.640710 2.658822 0.000000 11 C 3.782713 3.829438 5.382891 4.681117 3.012904 12 H 2.153099 5.421165 4.304057 4.968851 4.728540 13 H 1.089211 5.867388 2.489585 4.302439 5.403984 14 H 4.317133 4.287166 5.868200 5.090876 3.302359 15 S 5.003441 3.088387 6.199306 4.902263 2.648857 16 O 6.284094 4.268807 7.598539 6.260895 3.806264 17 O 5.156724 2.049164 5.880360 4.069297 1.422392 18 H 4.802326 1.809102 4.894599 2.776788 1.114431 19 H 4.032739 4.799053 5.894423 5.545675 4.067929 11 12 13 14 15 11 C 0.000000 12 H 2.694746 0.000000 13 H 4.651980 2.480698 0.000000 14 H 1.111749 3.206526 5.157660 0.000000 15 S 1.823994 4.283123 5.966519 2.443201 0.000000 16 O 2.663438 5.239860 7.202351 2.859731 1.462535 17 O 2.611193 4.984179 6.224032 2.763440 1.727914 18 H 3.704528 5.347413 5.866861 3.689385 3.527413 19 H 1.104071 2.407670 4.716788 1.757021 2.437398 16 17 18 19 16 O 0.000000 17 O 2.523805 0.000000 18 H 4.471936 1.984320 0.000000 19 H 2.981695 3.616449 4.803352 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168233 0.386800 0.229914 2 6 0 -2.076754 1.247213 0.128077 3 6 0 -0.783242 0.743726 -0.099359 4 6 0 -0.594504 -0.643833 -0.220343 5 6 0 -1.702136 -1.506424 -0.114548 6 6 0 -2.979515 -0.995874 0.106414 7 1 0 0.354425 2.409607 0.690962 8 1 0 -4.165574 0.786932 0.404308 9 1 0 -2.228851 2.322431 0.223587 10 6 0 0.332663 1.752283 -0.204092 11 6 0 0.753307 -1.219813 -0.463508 12 1 0 -1.558540 -2.581578 -0.213286 13 1 0 -3.831626 -1.670107 0.181889 14 1 0 1.004093 -1.189412 -1.546176 15 16 0 1.949579 -0.227361 0.490916 16 8 0 3.293453 -0.623725 0.071504 17 8 0 1.645016 1.233018 -0.380991 18 1 0 0.204920 2.386088 -1.111798 19 1 0 0.830609 -2.285002 -0.183566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3905787 0.6903266 0.5586295 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 339.8361306075 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:\Y3\TS\Exercise 3\DA\Attempt 2\initial_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001420 0.000352 -0.000088 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722185782957E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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 0.000037462 -0.000371748 0.000055121 2 6 0.000301641 -0.000081330 -0.000048275 3 6 -0.000174802 0.000591977 -0.000076512 4 6 -0.000280912 -0.000422954 0.000063580 5 6 0.000183481 0.000101013 0.000013804 6 6 -0.000092812 0.000391924 -0.000032807 7 1 0.000105290 0.000027875 -0.000004095 8 1 0.000027400 0.000013483 -0.000052891 9 1 -0.000039836 -0.000046933 -0.000055672 10 6 -0.000516913 -0.000196849 0.000205564 11 6 0.000066025 0.000098346 -0.000185697 12 1 -0.000024865 0.000022727 0.000029869 13 1 0.000028302 -0.000008132 0.000035623 14 1 -0.000114740 -0.000041014 0.000017729 15 16 0.000520525 -0.000104429 -0.000111891 16 8 -0.000410460 0.000128554 0.000201473 17 8 0.000270359 -0.000166420 0.000043811 18 1 -0.000023827 0.000055361 -0.000049182 19 1 0.000138681 0.000008550 -0.000049553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591977 RMS 0.000195907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469913 RMS 0.000098549 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.87D-05 DEPred=-1.63D-05 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.4270D+00 5.2934D-01 Trust test= 1.76D+00 RLast= 1.76D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00950 0.01498 0.01616 0.01769 Eigenvalues --- 0.02073 0.02087 0.02104 0.02117 0.02119 Eigenvalues --- 0.02137 0.04612 0.05052 0.05848 0.07247 Eigenvalues --- 0.07343 0.09321 0.11214 0.11938 0.12484 Eigenvalues --- 0.15383 0.15998 0.16000 0.16019 0.16054 Eigenvalues --- 0.20013 0.22000 0.22396 0.22642 0.23958 Eigenvalues --- 0.24400 0.24879 0.29453 0.31794 0.32386 Eigenvalues --- 0.32768 0.32978 0.33492 0.34874 0.34911 Eigenvalues --- 0.34967 0.35014 0.35702 0.38896 0.41544 Eigenvalues --- 0.43293 0.44403 0.45822 0.46299 0.55412 Eigenvalues --- 0.95157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.86755760D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43720 -0.34917 -0.31493 0.28604 -0.05913 Iteration 1 RMS(Cart)= 0.00965794 RMS(Int)= 0.00005788 Iteration 2 RMS(Cart)= 0.00007247 RMS(Int)= 0.00002147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63345 -0.00001 0.00015 0.00008 0.00023 2.63368 R2 2.64741 -0.00035 -0.00008 -0.00081 -0.00089 2.64652 R3 2.05729 -0.00003 0.00000 -0.00006 -0.00006 2.05723 R4 2.65801 -0.00033 -0.00046 -0.00054 -0.00099 2.65701 R5 2.06002 -0.00004 -0.00003 -0.00010 -0.00013 2.05989 R6 2.65611 0.00026 0.00039 0.00065 0.00103 2.65714 R7 2.84929 -0.00027 -0.00017 -0.00056 -0.00071 2.84859 R8 2.66049 -0.00020 -0.00064 -0.00005 -0.00068 2.65981 R9 2.80767 0.00018 -0.00060 0.00086 0.00022 2.80789 R10 2.63289 0.00003 0.00005 0.00028 0.00033 2.63321 R11 2.05826 -0.00003 -0.00012 0.00002 -0.00010 2.05816 R12 2.05831 -0.00001 0.00000 -0.00002 -0.00002 2.05830 R13 2.09893 0.00002 0.00044 -0.00005 0.00039 2.09932 R14 2.68793 0.00029 -0.00019 0.00086 0.00070 2.68863 R15 2.10597 0.00007 0.00011 0.00002 0.00014 2.10610 R16 2.10090 -0.00004 0.00011 -0.00019 -0.00008 2.10083 R17 3.44685 0.00009 0.00071 0.00006 0.00076 3.44761 R18 2.08639 -0.00002 -0.00058 0.00012 -0.00046 2.08594 R19 2.76379 -0.00047 -0.00034 -0.00053 -0.00087 2.76292 R20 3.26528 -0.00008 -0.00002 -0.00031 -0.00033 3.26496 A1 2.09142 0.00005 0.00018 0.00011 0.00029 2.09171 A2 2.09706 -0.00005 -0.00014 -0.00022 -0.00036 2.09670 A3 2.09471 0.00000 -0.00004 0.00011 0.00007 2.09478 A4 2.10725 0.00001 -0.00038 0.00019 -0.00019 2.10706 A5 2.08668 -0.00004 0.00012 -0.00032 -0.00019 2.08648 A6 2.08926 0.00003 0.00026 0.00012 0.00038 2.08964 A7 2.08378 0.00000 0.00010 -0.00015 -0.00007 2.08372 A8 2.04026 0.00005 0.00132 -0.00017 0.00113 2.04140 A9 2.15913 -0.00005 -0.00143 0.00032 -0.00107 2.15807 A10 2.08603 -0.00007 0.00034 -0.00017 0.00017 2.08620 A11 2.11602 -0.00006 -0.00192 -0.00056 -0.00250 2.11352 A12 2.08114 0.00013 0.00158 0.00073 0.00232 2.08346 A13 2.10448 -0.00001 -0.00041 0.00003 -0.00038 2.10409 A14 2.08778 0.00004 0.00017 0.00025 0.00042 2.08821 A15 2.09090 -0.00002 0.00024 -0.00029 -0.00004 2.09086 A16 2.09341 0.00003 0.00018 0.00000 0.00017 2.09358 A17 2.09375 0.00000 -0.00004 0.00010 0.00006 2.09381 A18 2.09602 -0.00004 -0.00014 -0.00010 -0.00023 2.09579 A19 1.93305 0.00009 0.00020 0.00030 0.00047 1.93353 A20 2.03453 0.00005 0.00132 0.00067 0.00208 2.03661 A21 1.93068 -0.00002 -0.00035 -0.00007 -0.00044 1.93024 A22 1.87359 -0.00011 -0.00251 -0.00032 -0.00285 1.87075 A23 1.89867 -0.00002 -0.00023 -0.00012 -0.00034 1.89833 A24 1.78450 0.00000 0.00154 -0.00057 0.00092 1.78542 A25 1.93202 -0.00009 -0.00059 0.00025 -0.00031 1.93171 A26 1.87380 0.00007 -0.00277 -0.00054 -0.00336 1.87044 A27 1.97799 0.00008 0.00133 0.00108 0.00242 1.98041 A28 1.92490 0.00011 0.00095 0.00009 0.00105 1.92595 A29 1.83124 -0.00003 0.00018 -0.00050 -0.00034 1.83090 A30 1.92448 -0.00014 0.00105 -0.00038 0.00069 1.92516 A31 1.88087 0.00007 0.00164 -0.00014 0.00149 1.88235 A32 1.65111 -0.00010 -0.00247 0.00087 -0.00162 1.64949 A33 1.81966 0.00003 0.00089 0.00046 0.00137 1.82103 A34 1.99151 0.00008 0.00318 0.00007 0.00336 1.99487 D1 0.00117 0.00000 0.00030 0.00029 0.00059 0.00176 D2 3.14022 -0.00001 0.00032 -0.00036 -0.00005 3.14018 D3 -3.13970 0.00001 0.00006 0.00093 0.00099 -3.13871 D4 -0.00065 0.00000 0.00008 0.00028 0.00036 -0.00029 D5 0.00257 -0.00002 -0.00136 -0.00073 -0.00209 0.00048 D6 -3.13756 -0.00002 -0.00172 -0.00033 -0.00205 -3.13961 D7 -3.13974 -0.00003 -0.00112 -0.00137 -0.00249 3.14095 D8 0.00331 -0.00003 -0.00148 -0.00097 -0.00245 0.00086 D9 -0.00346 0.00003 0.00181 0.00094 0.00275 -0.00072 D10 3.13451 0.00004 0.00200 0.00113 0.00312 3.13763 D11 3.14067 0.00005 0.00180 0.00159 0.00339 -3.13913 D12 -0.00454 0.00006 0.00198 0.00178 0.00376 -0.00078 D13 0.00203 -0.00005 -0.00285 -0.00172 -0.00456 -0.00253 D14 3.13946 -0.00006 -0.00309 -0.00182 -0.00489 3.13457 D15 -3.13568 -0.00006 -0.00305 -0.00192 -0.00496 -3.14065 D16 0.00174 -0.00007 -0.00329 -0.00202 -0.00529 -0.00355 D17 0.95093 0.00002 -0.01156 -0.00111 -0.01268 0.93825 D18 3.09939 -0.00001 -0.01379 -0.00077 -0.01453 3.08486 D19 -1.15569 0.00001 -0.01118 -0.00112 -0.01228 -1.16797 D20 -2.19445 0.00003 -0.01137 -0.00092 -0.01229 -2.20674 D21 -0.04599 0.00000 -0.01359 -0.00058 -0.01414 -0.06013 D22 1.98211 0.00002 -0.01098 -0.00093 -0.01189 1.97022 D23 0.00168 0.00003 0.00182 0.00129 0.00311 0.00479 D24 3.13598 0.00003 0.00238 0.00037 0.00275 3.13873 D25 -3.13583 0.00004 0.00206 0.00140 0.00344 -3.13238 D26 -0.00153 0.00004 0.00261 0.00048 0.00308 0.00155 D27 -1.45028 -0.00003 0.01475 0.00216 0.01691 -1.43337 D28 0.65161 0.00009 0.01382 0.00209 0.01592 0.66753 D29 2.78104 0.00001 0.01405 0.00193 0.01597 2.79701 D30 1.68716 -0.00004 0.01451 0.00205 0.01657 1.70373 D31 -2.49414 0.00009 0.01359 0.00198 0.01559 -2.47855 D32 -0.36471 0.00000 0.01381 0.00182 0.01563 -0.34907 D33 -0.00400 0.00001 0.00030 -0.00006 0.00024 -0.00377 D34 3.13613 0.00001 0.00066 -0.00046 0.00019 3.13632 D35 -3.13829 0.00001 -0.00026 0.00086 0.00060 -3.13769 D36 0.00184 0.00001 0.00010 0.00046 0.00055 0.00240 D37 -0.64453 -0.00002 0.01561 0.00257 0.01819 -0.62634 D38 1.53442 0.00005 0.01476 0.00320 0.01799 1.55240 D39 -2.75219 -0.00001 0.01423 0.00269 0.01693 -2.73526 D40 -2.96319 -0.00003 -0.00937 -0.00153 -0.01088 -2.97408 D41 -1.10312 -0.00002 -0.00900 -0.00075 -0.00974 -1.11286 D42 -0.85680 -0.00003 -0.01119 -0.00151 -0.01271 -0.86952 D43 1.00327 -0.00002 -0.01082 -0.00073 -0.01157 0.99170 D44 1.15754 -0.00008 -0.00984 -0.00228 -0.01210 1.14544 D45 3.01762 -0.00007 -0.00947 -0.00150 -0.01096 3.00665 D46 1.14698 -0.00003 -0.00558 -0.00182 -0.00737 1.13962 D47 3.06076 0.00001 -0.00444 -0.00162 -0.00605 3.05471 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.047623 0.001800 NO RMS Displacement 0.009665 0.001200 NO Predicted change in Energy=-3.747917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130016 0.450501 0.209134 2 6 0 -2.023030 1.271909 0.003664 3 6 0 -0.750080 0.718926 -0.221573 4 6 0 -0.598003 -0.678828 -0.237774 5 6 0 -1.720324 -1.501279 -0.025509 6 6 0 -2.977366 -0.941551 0.194068 7 1 0 0.444916 2.418343 0.393860 8 1 0 -4.111688 0.888984 0.379985 9 1 0 -2.147648 2.354747 0.015071 10 6 0 0.386231 1.685302 -0.438806 11 6 0 0.727937 -1.303731 -0.481079 12 1 0 -1.605158 -2.584203 -0.040334 13 1 0 -3.841504 -1.585369 0.352584 14 1 0 0.946933 -1.348503 -1.570084 15 16 0 1.971395 -0.278911 0.374476 16 8 0 3.295096 -0.740564 -0.040677 17 8 0 1.683289 1.121843 -0.595043 18 1 0 0.251539 2.240021 -1.396021 19 1 0 0.790757 -2.350225 -0.135615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393681 0.000000 3 C 2.433445 1.406031 0.000000 4 C 2.808238 2.427832 1.406096 0.000000 5 C 2.419036 2.789812 2.430869 1.407510 0.000000 6 C 1.400477 2.417936 2.809047 2.432464 1.393437 7 H 4.084931 2.749058 2.166747 3.328530 4.497507 8 H 1.088640 2.156558 3.419240 3.896876 3.405350 9 H 2.151478 1.090045 2.164511 3.415832 3.879844 10 C 3.782665 2.484193 1.507407 2.568704 3.842224 11 C 4.293894 3.799568 2.518535 1.485873 2.498109 12 H 3.405415 3.878937 3.416821 2.164208 1.089131 13 H 2.161379 3.404795 3.898247 3.419157 2.156254 14 H 4.798286 4.261915 2.995430 2.147171 3.085986 15 S 5.155946 4.300927 2.959287 2.671440 3.909343 16 O 6.539350 5.686341 4.304217 3.898574 5.072805 17 O 4.925983 3.757362 2.494616 2.928200 4.334711 18 H 4.148954 2.840778 2.167094 3.253142 4.445657 19 H 4.830671 4.588752 3.435295 2.175467 2.652991 6 7 8 9 10 6 C 0.000000 7 H 4.800085 0.000000 8 H 2.161506 4.806430 0.000000 9 H 3.403829 2.620861 2.477715 0.000000 10 C 4.314473 1.110912 4.640670 2.659832 0.000000 11 C 3.783684 3.833987 5.382509 4.679703 3.008799 12 H 2.153185 5.423725 4.303764 4.968963 4.727905 13 H 1.089203 5.865561 2.489211 4.302043 5.403455 14 H 4.321802 4.277643 5.865046 5.079686 3.286054 15 S 4.996186 3.099306 6.194184 4.902229 2.651850 16 O 6.280070 4.276803 7.595580 6.261591 3.808520 17 O 5.157713 2.047538 5.881043 4.070427 1.422763 18 H 4.803812 1.809107 4.900739 2.785757 1.114503 19 H 4.036311 4.810321 5.898499 5.549207 4.067068 11 12 13 14 15 11 C 0.000000 12 H 2.697628 0.000000 13 H 4.653397 2.480584 0.000000 14 H 1.111709 3.221841 5.165451 0.000000 15 S 1.824395 4.275298 5.957945 2.444353 0.000000 16 O 2.664848 5.235599 7.197180 2.867498 1.462073 17 O 2.609425 4.985616 6.224976 2.756000 1.727740 18 H 3.690833 5.344001 5.868920 3.659423 3.526696 19 H 1.103830 2.409198 4.720295 1.756570 2.438122 16 17 18 19 16 O 0.000000 17 O 2.524640 0.000000 18 H 4.470356 1.985395 0.000000 19 H 2.978545 3.614270 4.790588 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.166760 0.384527 0.234031 2 6 0 -2.076903 1.246625 0.127509 3 6 0 -0.783886 0.744839 -0.103230 4 6 0 -0.594075 -0.642952 -0.226166 5 6 0 -1.699415 -1.507011 -0.113412 6 6 0 -2.976561 -0.997659 0.112696 7 1 0 0.347785 2.418027 0.680705 8 1 0 -4.164151 0.783715 0.410093 9 1 0 -2.230718 2.321671 0.221406 10 6 0 0.331719 1.753056 -0.209059 11 6 0 0.754315 -1.213656 -0.479064 12 1 0 -1.554950 -2.582098 -0.211001 13 1 0 -3.827205 -1.673080 0.193770 14 1 0 1.004379 -1.165398 -1.561208 15 16 0 1.945841 -0.230792 0.491843 16 8 0 3.292365 -0.625068 0.080652 17 8 0 1.647204 1.235875 -0.371168 18 1 0 0.208680 2.379442 -1.122634 19 1 0 0.835563 -2.282676 -0.216318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3871470 0.6909221 0.5591834 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 339.8530464663 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:\Y3\TS\Exercise 3\DA\Attempt 2\initial_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000702 0.000119 -0.000122 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722241333594E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.000114068 -0.000185159 0.000032945 2 6 0.000204108 0.000057866 -0.000049959 3 6 0.000075738 0.000139273 -0.000031372 4 6 -0.000115160 -0.000301537 0.000032755 5 6 0.000290627 0.000061099 -0.000063264 6 6 -0.000130157 0.000151472 0.000004507 7 1 0.000053910 -0.000025919 -0.000027066 8 1 -0.000008044 0.000033040 -0.000007454 9 1 -0.000028364 0.000006850 -0.000002180 10 6 -0.000266046 -0.000028657 0.000147981 11 6 -0.000050886 0.000104389 -0.000074205 12 1 -0.000006508 0.000003806 0.000011221 13 1 0.000009895 -0.000032267 0.000021134 14 1 -0.000050051 -0.000028403 0.000056830 15 16 0.000103016 0.000006108 -0.000038979 16 8 -0.000216820 0.000079623 0.000030270 17 8 0.000191777 -0.000055475 -0.000011454 18 1 0.000038029 0.000019329 -0.000031221 19 1 0.000019006 -0.000005438 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301537 RMS 0.000102269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230036 RMS 0.000049301 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 8 9 10 11 DE= -5.56D-06 DEPred=-3.75D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 6.82D-02 DXNew= 1.4270D+00 2.0463D-01 Trust test= 1.48D+00 RLast= 6.82D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00782 0.01499 0.01609 0.01742 Eigenvalues --- 0.02058 0.02082 0.02102 0.02117 0.02119 Eigenvalues --- 0.02140 0.04581 0.04947 0.05849 0.07173 Eigenvalues --- 0.07345 0.09298 0.10827 0.11820 0.12375 Eigenvalues --- 0.15422 0.15997 0.16000 0.16008 0.16045 Eigenvalues --- 0.20055 0.22000 0.22402 0.22628 0.23819 Eigenvalues --- 0.24329 0.24690 0.29583 0.31441 0.32377 Eigenvalues --- 0.32777 0.32981 0.33359 0.34890 0.34919 Eigenvalues --- 0.34982 0.35056 0.36054 0.38880 0.41012 Eigenvalues --- 0.42508 0.44575 0.45820 0.46738 0.55527 Eigenvalues --- 0.93287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.07315885D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22184 -0.19463 -0.24473 0.27192 -0.05439 Iteration 1 RMS(Cart)= 0.00197763 RMS(Int)= 0.00004196 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00004191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63368 0.00015 0.00027 0.00016 0.00042 2.63409 R2 2.64652 -0.00007 -0.00012 -0.00020 -0.00034 2.64618 R3 2.05723 0.00002 0.00004 0.00001 0.00005 2.05728 R4 2.65701 -0.00006 -0.00007 -0.00020 -0.00026 2.65675 R5 2.05989 0.00001 -0.00001 0.00002 0.00001 2.05990 R6 2.65714 0.00010 0.00036 0.00006 0.00044 2.65758 R7 2.84859 -0.00008 -0.00019 -0.00011 -0.00028 2.84830 R8 2.65981 -0.00020 -0.00013 -0.00047 -0.00059 2.65922 R9 2.80789 -0.00012 0.00006 -0.00036 -0.00031 2.80758 R10 2.63321 0.00013 0.00025 0.00012 0.00036 2.63357 R11 2.05816 0.00000 -0.00001 -0.00002 -0.00002 2.05814 R12 2.05830 0.00001 0.00005 0.00000 0.00004 2.05834 R13 2.09932 -0.00003 -0.00009 -0.00005 -0.00014 2.09918 R14 2.68863 0.00008 0.00041 0.00008 0.00050 2.68914 R15 2.10610 0.00003 0.00016 -0.00002 0.00014 2.10625 R16 2.10083 -0.00006 -0.00013 -0.00008 -0.00021 2.10061 R17 3.44761 0.00000 -0.00003 0.00006 0.00001 3.44762 R18 2.08594 0.00001 0.00008 0.00000 0.00007 2.08601 R19 2.76292 -0.00023 -0.00031 -0.00006 -0.00036 2.76255 R20 3.26496 -0.00008 -0.00033 0.00014 -0.00020 3.26476 A1 2.09171 -0.00002 0.00001 -0.00005 -0.00004 2.09166 A2 2.09670 -0.00002 -0.00007 -0.00017 -0.00024 2.09646 A3 2.09478 0.00004 0.00005 0.00022 0.00028 2.09506 A4 2.10706 0.00000 0.00000 0.00005 0.00008 2.10714 A5 2.08648 -0.00003 -0.00010 -0.00018 -0.00029 2.08619 A6 2.08964 0.00003 0.00010 0.00013 0.00021 2.08985 A7 2.08372 -0.00003 -0.00004 -0.00010 -0.00017 2.08355 A8 2.04140 -0.00002 0.00005 -0.00009 -0.00014 2.04125 A9 2.15807 0.00004 -0.00001 0.00019 0.00032 2.15838 A10 2.08620 0.00004 0.00002 0.00010 0.00010 2.08630 A11 2.11352 -0.00004 -0.00012 -0.00007 -0.00009 2.11343 A12 2.08346 0.00000 0.00010 -0.00003 -0.00002 2.08344 A13 2.10409 0.00002 -0.00001 0.00005 0.00006 2.10416 A14 2.08821 0.00000 0.00002 0.00008 0.00009 2.08829 A15 2.09086 -0.00002 -0.00001 -0.00012 -0.00015 2.09071 A16 2.09358 -0.00001 0.00002 -0.00004 -0.00003 2.09355 A17 2.09381 0.00003 0.00005 0.00023 0.00028 2.09409 A18 2.09579 -0.00003 -0.00006 -0.00019 -0.00025 2.09554 A19 1.93353 0.00004 0.00046 -0.00007 0.00035 1.93388 A20 2.03661 0.00000 -0.00023 0.00002 -0.00001 2.03660 A21 1.93024 0.00004 0.00033 0.00018 0.00046 1.93070 A22 1.87075 -0.00004 -0.00011 -0.00015 -0.00034 1.87041 A23 1.89833 -0.00001 -0.00008 0.00002 -0.00005 1.89828 A24 1.78542 -0.00004 -0.00044 -0.00001 -0.00050 1.78492 A25 1.93171 0.00000 -0.00049 0.00012 -0.00038 1.93133 A26 1.87044 -0.00001 0.00041 -0.00002 0.00048 1.87092 A27 1.98041 0.00000 0.00031 -0.00020 0.00007 1.98048 A28 1.92595 0.00003 0.00083 -0.00011 0.00071 1.92666 A29 1.83090 -0.00001 -0.00029 0.00000 -0.00028 1.83062 A30 1.92516 -0.00001 -0.00077 0.00022 -0.00060 1.92456 A31 1.88235 -0.00003 -0.00019 0.00003 -0.00021 1.88215 A32 1.64949 0.00006 0.00004 0.00018 0.00034 1.64983 A33 1.82103 -0.00006 0.00034 -0.00023 0.00007 1.82110 A34 1.99487 -0.00007 -0.00104 -0.00001 -0.00088 1.99399 D1 0.00176 0.00000 0.00007 -0.00011 -0.00005 0.00171 D2 3.14018 0.00001 -0.00009 0.00021 0.00011 3.14029 D3 -3.13871 0.00000 0.00005 -0.00007 -0.00003 -3.13874 D4 -0.00029 0.00000 -0.00011 0.00025 0.00013 -0.00016 D5 0.00048 -0.00001 -0.00051 -0.00016 -0.00068 -0.00020 D6 -3.13961 -0.00002 -0.00068 -0.00024 -0.00092 -3.14052 D7 3.14095 0.00000 -0.00049 -0.00021 -0.00070 3.14025 D8 0.00086 -0.00001 -0.00066 -0.00028 -0.00094 -0.00008 D9 -0.00072 0.00001 0.00067 0.00030 0.00098 0.00026 D10 3.13763 0.00002 0.00118 0.00051 0.00168 3.13931 D11 -3.13913 0.00000 0.00083 -0.00001 0.00082 -3.13831 D12 -0.00078 0.00002 0.00134 0.00019 0.00153 0.00074 D13 -0.00253 -0.00002 -0.00095 -0.00022 -0.00117 -0.00370 D14 3.13457 -0.00001 -0.00136 -0.00028 -0.00164 3.13293 D15 -3.14065 -0.00003 -0.00151 -0.00044 -0.00193 3.14061 D16 -0.00355 -0.00002 -0.00191 -0.00049 -0.00240 -0.00595 D17 0.93825 0.00002 0.00398 0.00011 0.00406 0.94231 D18 3.08486 0.00001 0.00403 -0.00013 0.00389 3.08875 D19 -1.16797 -0.00002 0.00355 0.00001 0.00358 -1.16439 D20 -2.20674 0.00004 0.00452 0.00032 0.00480 -2.20194 D21 -0.06013 0.00002 0.00457 0.00008 0.00463 -0.05550 D22 1.97022 0.00000 0.00409 0.00022 0.00432 1.97455 D23 0.00479 0.00001 0.00052 -0.00005 0.00046 0.00525 D24 3.13873 0.00001 0.00058 0.00024 0.00081 3.13954 D25 -3.13238 0.00000 0.00091 0.00000 0.00092 -3.13147 D26 0.00155 0.00001 0.00097 0.00029 0.00127 0.00282 D27 -1.43337 -0.00004 -0.00179 0.00045 -0.00134 -1.43471 D28 0.66753 0.00000 -0.00080 0.00038 -0.00039 0.66714 D29 2.79701 -0.00002 -0.00130 0.00051 -0.00077 2.79624 D30 1.70373 -0.00003 -0.00219 0.00040 -0.00180 1.70193 D31 -2.47855 0.00001 -0.00120 0.00032 -0.00085 -2.47940 D32 -0.34907 -0.00001 -0.00170 0.00045 -0.00123 -0.35030 D33 -0.00377 0.00000 0.00022 0.00025 0.00047 -0.00330 D34 3.13632 0.00001 0.00039 0.00032 0.00071 3.13703 D35 -3.13769 0.00000 0.00016 -0.00005 0.00012 -3.13758 D36 0.00240 0.00000 0.00033 0.00003 0.00035 0.00275 D37 -0.62634 0.00001 -0.00389 0.00041 -0.00352 -0.62987 D38 1.55240 0.00003 -0.00355 0.00021 -0.00334 1.54906 D39 -2.73526 -0.00001 -0.00388 0.00017 -0.00374 -2.73900 D40 -2.97408 0.00000 0.00043 0.00014 0.00055 -2.97353 D41 -1.11286 -0.00005 0.00077 -0.00004 0.00071 -1.11214 D42 -0.86952 0.00001 0.00058 0.00021 0.00080 -0.86872 D43 0.99170 -0.00004 0.00093 0.00003 0.00096 0.99267 D44 1.14544 0.00001 0.00027 0.00027 0.00052 1.14596 D45 3.00665 -0.00004 0.00061 0.00009 0.00069 3.00734 D46 1.13962 0.00000 0.00130 -0.00044 0.00092 1.14054 D47 3.05471 -0.00003 0.00117 -0.00039 0.00082 3.05553 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.007530 0.001800 NO RMS Displacement 0.001977 0.001200 NO Predicted change in Energy=-3.849519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130367 0.450342 0.207568 2 6 0 -2.023228 1.271866 0.001881 3 6 0 -0.750076 0.719039 -0.221725 4 6 0 -0.597999 -0.678957 -0.237261 5 6 0 -1.719992 -1.501220 -0.024615 6 6 0 -2.977378 -0.941509 0.194250 7 1 0 0.446559 2.415880 0.397845 8 1 0 -4.112177 0.889069 0.377164 9 1 0 -2.148374 2.354662 0.012078 10 6 0 0.386265 1.685581 -0.437012 11 6 0 0.727720 -1.303816 -0.480885 12 1 0 -1.604691 -2.584134 -0.038168 13 1 0 -3.841155 -1.585610 0.353733 14 1 0 0.945179 -1.350197 -1.570015 15 16 0 1.972245 -0.278619 0.372682 16 8 0 3.295126 -0.740602 -0.044034 17 8 0 1.683167 1.122011 -0.596542 18 1 0 0.251340 2.243550 -1.392391 19 1 0 0.791112 -2.349922 -0.134229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393903 0.000000 3 C 2.433572 1.405893 0.000000 4 C 2.808216 2.427793 1.406328 0.000000 5 C 2.419021 2.789742 2.430872 1.407197 0.000000 6 C 1.400297 2.417941 2.809150 2.432402 1.393627 7 H 4.085822 2.750528 2.166812 3.327533 4.496231 8 H 1.088667 2.156636 3.419255 3.896880 3.405504 9 H 2.151502 1.090052 2.164524 3.415944 3.879779 10 C 3.782592 2.483837 1.507257 2.568991 3.842147 11 C 4.293702 3.799332 2.518529 1.485710 2.497688 12 H 3.405307 3.878855 3.416871 2.163970 1.089119 13 H 2.161408 3.404972 3.898375 3.418970 2.156294 14 H 4.797064 4.261164 2.995583 2.146671 3.084511 15 S 5.157063 4.301780 2.959675 2.671789 3.909631 16 O 6.539772 5.686566 4.304159 3.898405 5.072507 17 O 4.926240 3.757383 2.494703 2.928529 4.334736 18 H 4.148663 2.839335 2.167355 3.255264 4.447501 19 H 4.830766 4.588724 3.435322 2.175401 2.652914 6 7 8 9 10 6 C 0.000000 7 H 4.799672 0.000000 8 H 2.161537 4.807667 0.000000 9 H 3.403701 2.624165 2.477453 0.000000 10 C 4.314416 1.110837 4.640399 2.659652 0.000000 11 C 3.783494 3.832409 5.382342 4.679679 3.009154 12 H 2.153254 5.421981 4.303850 4.968885 4.727943 13 H 1.089226 5.865012 2.489586 4.302091 5.403430 14 H 4.320429 4.278369 5.863674 5.079279 3.288165 15 S 4.997002 3.096560 6.195459 4.903439 2.651230 16 O 6.280243 4.274690 7.596143 6.262229 3.808184 17 O 5.157920 2.047462 5.881189 4.070694 1.423030 18 H 4.804856 1.809075 4.899615 2.782716 1.114578 19 H 4.036464 4.807775 5.898714 5.549333 4.067046 11 12 13 14 15 11 C 0.000000 12 H 2.697286 0.000000 13 H 4.653023 2.480405 0.000000 14 H 1.111596 3.220402 5.163838 0.000000 15 S 1.824403 4.275356 5.958541 2.444835 0.000000 16 O 2.664512 5.235155 7.197136 2.867486 1.461880 17 O 2.609769 4.985709 6.225140 2.757551 1.727636 18 H 3.693452 5.346522 5.870258 3.664421 3.526802 19 H 1.103869 2.409139 4.720188 1.756323 2.437690 16 17 18 19 16 O 0.000000 17 O 2.524482 0.000000 18 H 4.470779 1.985284 0.000000 19 H 2.977942 3.614390 4.793152 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167234 0.384524 0.232323 2 6 0 -2.077149 1.246705 0.125908 3 6 0 -0.783947 0.744887 -0.102871 4 6 0 -0.594190 -0.643205 -0.225163 5 6 0 -1.699293 -1.507044 -0.112318 6 6 0 -2.976792 -0.997600 0.112758 7 1 0 0.349203 2.415129 0.685377 8 1 0 -4.164759 0.784099 0.406908 9 1 0 -2.231423 2.321798 0.218578 10 6 0 0.331711 1.753057 -0.206427 11 6 0 0.754022 -1.213908 -0.478055 12 1 0 -1.554760 -2.582225 -0.208635 13 1 0 -3.827153 -1.673331 0.194542 14 1 0 1.002876 -1.167257 -1.560432 15 16 0 1.946462 -0.230579 0.491274 16 8 0 3.292304 -0.625135 0.078806 17 8 0 1.647148 1.235963 -0.371509 18 1 0 0.208569 2.382566 -1.117930 19 1 0 0.835673 -2.282637 -0.214089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3877655 0.6908733 0.5590883 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 339.8529899534 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:\Y3\TS\Exercise 3\DA\Attempt 2\initial_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000020 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722249272438E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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 -0.000051339 -0.000093041 0.000008214 2 6 0.000099184 0.000017403 -0.000012478 3 6 0.000007164 0.000044058 -0.000008177 4 6 -0.000055748 -0.000056431 0.000023200 5 6 0.000100987 0.000006501 -0.000008408 6 6 -0.000085994 0.000082476 0.000011736 7 1 -0.000006056 -0.000002284 0.000001575 8 1 0.000005367 0.000015301 -0.000003153 9 1 -0.000015002 0.000003539 0.000001082 10 6 -0.000021085 -0.000008190 0.000029644 11 6 0.000032625 0.000029493 -0.000019287 12 1 -0.000016382 -0.000010551 -0.000001519 13 1 0.000009397 -0.000013010 0.000000614 14 1 0.000009629 -0.000002253 0.000008906 15 16 -0.000031584 0.000018583 -0.000003148 16 8 -0.000026378 0.000019097 -0.000010879 17 8 0.000023638 -0.000029773 -0.000018769 18 1 0.000016749 -0.000005911 0.000001020 19 1 0.000004828 -0.000015008 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100987 RMS 0.000033810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072816 RMS 0.000016426 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 8 9 10 11 12 DE= -7.94D-07 DEPred=-3.85D-07 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.38D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00711 0.01498 0.01607 0.01708 Eigenvalues --- 0.02054 0.02079 0.02106 0.02118 0.02119 Eigenvalues --- 0.02146 0.04526 0.05033 0.05857 0.07011 Eigenvalues --- 0.07336 0.09329 0.10355 0.11629 0.12320 Eigenvalues --- 0.15334 0.15476 0.16000 0.16002 0.16055 Eigenvalues --- 0.19869 0.21999 0.22171 0.22609 0.23629 Eigenvalues --- 0.24229 0.24681 0.28799 0.30810 0.32385 Eigenvalues --- 0.32783 0.33021 0.33428 0.34892 0.34923 Eigenvalues --- 0.34973 0.35065 0.36182 0.38239 0.39037 Eigenvalues --- 0.42078 0.44960 0.45653 0.46279 0.55519 Eigenvalues --- 0.91231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.31826654D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09895 -0.05797 -0.06020 0.00212 0.01709 Iteration 1 RMS(Cart)= 0.00067931 RMS(Int)= 0.00000890 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63409 0.00006 0.00005 0.00014 0.00019 2.63428 R2 2.64618 -0.00005 -0.00008 -0.00009 -0.00017 2.64600 R3 2.05728 0.00000 0.00000 0.00000 0.00001 2.05729 R4 2.65675 -0.00003 -0.00006 -0.00007 -0.00013 2.65662 R5 2.05990 0.00001 -0.00001 0.00002 0.00001 2.05991 R6 2.65758 0.00003 0.00008 0.00007 0.00015 2.65773 R7 2.84830 -0.00002 -0.00008 -0.00003 -0.00010 2.84820 R8 2.65922 -0.00002 -0.00008 -0.00005 -0.00013 2.65908 R9 2.80758 0.00002 0.00000 0.00006 0.00006 2.80764 R10 2.63357 0.00007 0.00005 0.00016 0.00021 2.63378 R11 2.05814 0.00001 -0.00001 0.00003 0.00002 2.05816 R12 2.05834 0.00000 0.00001 0.00000 0.00000 2.05834 R13 2.09918 0.00000 -0.00003 0.00001 -0.00003 2.09915 R14 2.68914 -0.00001 0.00013 -0.00007 0.00006 2.68920 R15 2.10625 -0.00001 0.00004 -0.00004 0.00000 2.10625 R16 2.10061 -0.00001 -0.00004 0.00000 -0.00004 2.10057 R17 3.44762 -0.00002 -0.00002 -0.00007 -0.00009 3.44753 R18 2.08601 0.00001 0.00003 0.00004 0.00007 2.08608 R19 2.76255 -0.00003 -0.00008 0.00002 -0.00006 2.76249 R20 3.26476 -0.00004 -0.00007 -0.00003 -0.00010 3.26466 A1 2.09166 0.00000 0.00000 -0.00001 -0.00002 2.09165 A2 2.09646 -0.00002 -0.00004 -0.00010 -0.00014 2.09632 A3 2.09506 0.00002 0.00004 0.00012 0.00016 2.09522 A4 2.10714 0.00001 0.00001 0.00004 0.00006 2.10720 A5 2.08619 -0.00002 -0.00005 -0.00011 -0.00016 2.08603 A6 2.08985 0.00001 0.00004 0.00007 0.00011 2.08996 A7 2.08355 0.00000 -0.00002 -0.00002 -0.00005 2.08350 A8 2.04125 -0.00001 -0.00002 -0.00002 -0.00007 2.04118 A9 2.15838 0.00002 0.00004 0.00005 0.00012 2.15850 A10 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A11 2.11343 -0.00003 0.00002 -0.00012 -0.00008 2.11335 A12 2.08344 0.00003 -0.00002 0.00012 0.00008 2.08352 A13 2.10416 0.00000 0.00001 0.00002 0.00004 2.10420 A14 2.08829 0.00002 0.00002 0.00010 0.00012 2.08841 A15 2.09071 -0.00002 -0.00003 -0.00013 -0.00016 2.09055 A16 2.09355 -0.00001 0.00000 -0.00003 -0.00003 2.09352 A17 2.09409 0.00002 0.00004 0.00012 0.00016 2.09425 A18 2.09554 -0.00001 -0.00004 -0.00009 -0.00013 2.09541 A19 1.93388 -0.00001 0.00010 -0.00004 0.00005 1.93393 A20 2.03660 0.00001 -0.00010 -0.00005 -0.00010 2.03650 A21 1.93070 0.00001 0.00010 0.00006 0.00015 1.93086 A22 1.87041 0.00001 0.00004 0.00009 0.00012 1.87053 A23 1.89828 0.00000 -0.00002 0.00004 0.00002 1.89830 A24 1.78492 -0.00002 -0.00013 -0.00011 -0.00025 1.78468 A25 1.93133 0.00002 -0.00014 0.00014 0.00000 1.93133 A26 1.87092 -0.00001 0.00022 -0.00010 0.00014 1.87106 A27 1.98048 0.00000 0.00003 0.00002 0.00004 1.98052 A28 1.92666 -0.00001 0.00020 -0.00014 0.00006 1.92672 A29 1.83062 0.00000 -0.00008 -0.00001 -0.00008 1.83054 A30 1.92456 0.00001 -0.00024 0.00009 -0.00016 1.92440 A31 1.88215 -0.00002 -0.00007 0.00004 -0.00004 1.88211 A32 1.64983 0.00002 0.00004 -0.00007 0.00000 1.64983 A33 1.82110 -0.00003 0.00005 -0.00018 -0.00014 1.82097 A34 1.99399 -0.00002 -0.00036 -0.00007 -0.00039 1.99360 D1 0.00171 0.00000 -0.00001 0.00010 0.00008 0.00179 D2 3.14029 0.00000 -0.00004 0.00002 -0.00001 3.14028 D3 -3.13874 0.00000 0.00002 0.00008 0.00010 -3.13864 D4 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D5 -0.00020 0.00000 -0.00013 -0.00003 -0.00016 -0.00036 D6 -3.14052 0.00000 -0.00015 -0.00003 -0.00018 -3.14071 D7 3.14025 0.00000 -0.00017 -0.00001 -0.00018 3.14007 D8 -0.00008 0.00000 -0.00019 -0.00001 -0.00020 -0.00028 D9 0.00026 0.00000 0.00019 -0.00009 0.00011 0.00037 D10 3.13931 0.00000 0.00036 -0.00004 0.00031 3.13963 D11 -3.13831 0.00000 0.00022 -0.00001 0.00020 -3.13811 D12 0.00074 0.00000 0.00038 0.00003 0.00041 0.00115 D13 -0.00370 0.00000 -0.00023 0.00001 -0.00022 -0.00392 D14 3.13293 0.00000 -0.00040 -0.00003 -0.00043 3.13250 D15 3.14061 0.00000 -0.00041 -0.00003 -0.00044 3.14017 D16 -0.00595 0.00000 -0.00058 -0.00007 -0.00065 -0.00659 D17 0.94231 0.00000 0.00155 -0.00011 0.00144 0.94375 D18 3.08875 0.00001 0.00160 -0.00005 0.00156 3.09031 D19 -1.16439 -0.00001 0.00145 -0.00017 0.00128 -1.16311 D20 -2.20194 0.00000 0.00172 -0.00006 0.00165 -2.20029 D21 -0.05550 0.00001 0.00177 0.00000 0.00177 -0.05373 D22 1.97455 -0.00001 0.00162 -0.00013 0.00149 1.97604 D23 0.00525 0.00000 0.00009 0.00005 0.00014 0.00539 D24 3.13954 0.00000 0.00012 -0.00010 0.00002 3.13956 D25 -3.13147 0.00000 0.00026 0.00009 0.00035 -3.13112 D26 0.00282 0.00000 0.00029 -0.00006 0.00022 0.00304 D27 -1.43471 0.00000 -0.00082 0.00036 -0.00046 -1.43517 D28 0.66714 0.00000 -0.00051 0.00020 -0.00030 0.66684 D29 2.79624 0.00000 -0.00064 0.00026 -0.00038 2.79586 D30 1.70193 0.00000 -0.00099 0.00032 -0.00067 1.70127 D31 -2.47940 0.00000 -0.00068 0.00017 -0.00051 -2.47991 D32 -0.35030 0.00000 -0.00081 0.00022 -0.00059 -0.35089 D33 -0.00330 0.00000 0.00009 -0.00005 0.00005 -0.00325 D34 3.13703 0.00000 0.00011 -0.00004 0.00007 3.13710 D35 -3.13758 0.00000 0.00006 0.00011 0.00017 -3.13740 D36 0.00275 0.00000 0.00009 0.00011 0.00020 0.00295 D37 -0.62987 0.00000 -0.00160 -0.00007 -0.00169 -0.63155 D38 1.54906 0.00000 -0.00152 -0.00008 -0.00160 1.54746 D39 -2.73900 -0.00001 -0.00159 -0.00005 -0.00164 -2.74065 D40 -2.97353 0.00001 0.00039 -0.00007 0.00031 -2.97321 D41 -1.11214 -0.00002 0.00044 -0.00028 0.00016 -1.11198 D42 -0.86872 0.00001 0.00048 -0.00005 0.00044 -0.86828 D43 0.99267 -0.00001 0.00054 -0.00025 0.00029 0.99295 D44 1.14596 0.00001 0.00036 -0.00008 0.00028 1.14624 D45 3.00734 -0.00002 0.00042 -0.00029 0.00012 3.00747 D46 1.14054 0.00001 0.00053 0.00023 0.00078 1.14132 D47 3.05553 0.00000 0.00048 0.00022 0.00071 3.05624 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002516 0.001800 NO RMS Displacement 0.000679 0.001200 YES Predicted change in Energy=-8.223372D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130503 0.450316 0.207085 2 6 0 -2.023218 1.271831 0.001474 3 6 0 -0.750049 0.719030 -0.221673 4 6 0 -0.597992 -0.679052 -0.236979 5 6 0 -1.719965 -1.501216 -0.024303 6 6 0 -2.977506 -0.941446 0.194226 7 1 0 0.447173 2.414965 0.399176 8 1 0 -4.112308 0.889240 0.376223 9 1 0 -2.148539 2.354617 0.011329 10 6 0 0.386275 1.685623 -0.436456 11 6 0 0.727760 -1.303889 -0.480675 12 1 0 -1.604809 -2.584158 -0.037638 13 1 0 -3.841195 -1.585651 0.353791 14 1 0 0.944874 -1.350869 -1.569826 15 16 0 1.972541 -0.278371 0.372026 16 8 0 3.295220 -0.740285 -0.045296 17 8 0 1.682959 1.121894 -0.597482 18 1 0 0.251138 2.244684 -1.391166 19 1 0 0.791419 -2.349850 -0.133511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394003 0.000000 3 C 2.433640 1.405825 0.000000 4 C 2.808252 2.427772 1.406410 0.000000 5 C 2.419015 2.789698 2.430881 1.407127 0.000000 6 C 1.400205 2.417936 2.809220 2.432463 1.393739 7 H 4.086137 2.750955 2.166792 3.327162 4.495808 8 H 1.088670 2.156643 3.419245 3.896918 3.405584 9 H 2.151497 1.090059 2.164534 3.415992 3.879741 10 C 3.782573 2.483679 1.507205 2.569097 3.842142 11 C 4.293768 3.799300 2.518571 1.485741 2.497713 12 H 3.405241 3.878821 3.416948 2.163989 1.089130 13 H 2.161426 3.405051 3.898448 3.418961 2.156317 14 H 4.796913 4.261116 2.995791 2.146685 3.084252 15 S 5.157446 4.301921 2.959693 2.671904 3.909862 16 O 6.539965 5.686526 4.304057 3.898409 5.072626 17 O 4.926232 3.757257 2.494606 2.928499 4.334643 18 H 4.148453 2.838764 2.167420 3.255980 4.448070 19 H 4.830984 4.588788 3.435392 2.175484 2.653141 6 7 8 9 10 6 C 0.000000 7 H 4.799576 0.000000 8 H 2.161552 4.808038 0.000000 9 H 3.403626 2.625222 2.477270 0.000000 10 C 4.314426 1.110824 4.640250 2.659576 0.000000 11 C 3.783630 3.831806 5.382411 4.679725 3.009276 12 H 2.153268 5.421500 4.303874 4.968857 4.728055 13 H 1.089228 5.864903 2.489797 4.302101 5.403445 14 H 4.320252 4.278572 5.863470 5.079358 3.288897 15 S 4.997424 3.095406 6.195863 4.903675 2.650877 16 O 6.280520 4.273701 7.596347 6.262279 3.807886 17 O 5.157917 2.047566 5.881101 4.070704 1.423063 18 H 4.805105 1.809075 4.899036 2.781641 1.114578 19 H 4.036807 4.806841 5.898989 5.549445 4.067057 11 12 13 14 15 11 C 0.000000 12 H 2.697452 0.000000 13 H 4.653071 2.480254 0.000000 14 H 1.111574 3.220168 5.163514 0.000000 15 S 1.824354 4.275735 5.958929 2.444820 0.000000 16 O 2.664405 5.235476 7.197384 2.867252 1.461849 17 O 2.609688 4.985746 6.225110 2.757676 1.727583 18 H 3.694392 5.347363 5.870565 3.666223 3.526738 19 H 1.103907 2.409564 4.720442 1.756278 2.437549 16 17 18 19 16 O 0.000000 17 O 2.524283 0.000000 18 H 4.470776 1.985121 0.000000 19 H 2.977835 3.614293 4.794094 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167401 0.384636 0.231725 2 6 0 -2.077111 1.246745 0.125526 3 6 0 -0.783907 0.744847 -0.102649 4 6 0 -0.594237 -0.643359 -0.224713 5 6 0 -1.699385 -1.507040 -0.111968 6 6 0 -2.977030 -0.997446 0.112631 7 1 0 0.349821 2.414024 0.686970 8 1 0 -4.164910 0.784498 0.405758 9 1 0 -2.231500 2.321859 0.217844 10 6 0 0.331787 1.752966 -0.205557 11 6 0 0.754006 -1.214105 -0.477525 12 1 0 -1.555051 -2.582278 -0.208070 13 1 0 -3.827348 -1.673237 0.194384 14 1 0 1.002661 -1.168060 -1.559951 15 16 0 1.946660 -0.230458 0.491125 16 8 0 3.292341 -0.624973 0.078205 17 8 0 1.647043 1.235756 -0.372003 18 1 0 0.208527 2.383522 -1.116320 19 1 0 0.835816 -2.282732 -0.213035 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3881383 0.6908406 0.5590573 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 339.8534944753 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:\Y3\TS\Exercise 3\DA\Attempt 2\initial_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000006 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722250227212E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 -0.000016884 -0.000040321 0.000003097 2 6 0.000038225 0.000002312 -0.000008014 3 6 -0.000023248 0.000006293 0.000004911 4 6 -0.000027109 -0.000028165 0.000009461 5 6 0.000046323 0.000011440 -0.000008246 6 6 -0.000028234 0.000035348 0.000007166 7 1 -0.000013219 0.000001002 0.000004941 8 1 0.000004946 0.000006730 -0.000000468 9 1 -0.000006583 0.000001282 0.000003652 10 6 0.000035182 0.000006341 -0.000002220 11 6 0.000011919 -0.000000875 0.000007513 12 1 -0.000007915 -0.000002422 0.000000757 13 1 0.000007439 -0.000005003 -0.000002584 14 1 0.000008343 0.000004277 -0.000002347 15 16 -0.000035953 0.000015560 0.000014084 16 8 0.000017659 -0.000002167 -0.000012303 17 8 -0.000003288 -0.000008283 -0.000016252 18 1 0.000001233 0.000000074 0.000001465 19 1 -0.000008836 -0.000003422 -0.000004614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046323 RMS 0.000016133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025409 RMS 0.000007112 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 8 9 10 11 12 13 DE= -9.55D-08 DEPred=-8.22D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.27D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00639 0.01495 0.01606 0.01740 Eigenvalues --- 0.02058 0.02080 0.02113 0.02117 0.02128 Eigenvalues --- 0.02151 0.04508 0.04977 0.05861 0.07103 Eigenvalues --- 0.07371 0.09419 0.10863 0.11506 0.12562 Eigenvalues --- 0.13957 0.15376 0.16001 0.16002 0.16052 Eigenvalues --- 0.19722 0.21992 0.22033 0.22614 0.23570 Eigenvalues --- 0.23822 0.24735 0.28492 0.31911 0.32391 Eigenvalues --- 0.32807 0.32992 0.33452 0.34890 0.34924 Eigenvalues --- 0.34973 0.35078 0.36196 0.36403 0.39102 Eigenvalues --- 0.41921 0.44860 0.45326 0.46717 0.56154 Eigenvalues --- 0.93200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.12309871D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.47303 -0.49955 0.00466 0.02818 -0.00632 Iteration 1 RMS(Cart)= 0.00031400 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63428 0.00002 0.00008 0.00002 0.00010 2.63438 R2 2.64600 -0.00002 -0.00005 -0.00007 -0.00012 2.64588 R3 2.05729 0.00000 0.00000 -0.00001 -0.00001 2.05728 R4 2.65662 -0.00002 -0.00003 -0.00006 -0.00009 2.65653 R5 2.05991 0.00000 0.00001 0.00000 0.00001 2.05992 R6 2.65773 0.00001 0.00004 0.00004 0.00008 2.65781 R7 2.84820 0.00001 -0.00002 0.00006 0.00004 2.84825 R8 2.65908 -0.00003 -0.00003 -0.00009 -0.00013 2.65896 R9 2.80764 0.00000 0.00002 -0.00001 0.00002 2.80766 R10 2.63378 0.00002 0.00009 0.00001 0.00010 2.63388 R11 2.05816 0.00000 0.00001 -0.00001 0.00001 2.05816 R12 2.05834 0.00000 0.00000 -0.00001 -0.00001 2.05833 R13 2.09915 0.00000 -0.00001 0.00001 0.00000 2.09916 R14 2.68920 -0.00001 -0.00001 0.00000 -0.00001 2.68919 R15 2.10625 0.00000 -0.00001 0.00001 0.00000 2.10624 R16 2.10057 0.00000 -0.00001 0.00002 0.00000 2.10057 R17 3.44753 0.00000 -0.00005 0.00000 -0.00005 3.44748 R18 2.08608 0.00000 0.00003 -0.00001 0.00003 2.08611 R19 2.76249 0.00002 0.00000 0.00003 0.00002 2.76252 R20 3.26466 0.00000 -0.00003 0.00004 0.00001 3.26467 A1 2.09165 0.00000 -0.00001 0.00000 -0.00001 2.09164 A2 2.09632 -0.00001 -0.00005 -0.00005 -0.00010 2.09622 A3 2.09522 0.00001 0.00006 0.00005 0.00011 2.09533 A4 2.10720 0.00000 0.00003 0.00000 0.00002 2.10722 A5 2.08603 -0.00001 -0.00006 -0.00004 -0.00010 2.08592 A6 2.08996 0.00001 0.00004 0.00004 0.00008 2.09004 A7 2.08350 0.00000 -0.00002 -0.00001 -0.00002 2.08348 A8 2.04118 0.00000 -0.00004 0.00002 -0.00002 2.04116 A9 2.15850 0.00000 0.00006 -0.00001 0.00004 2.15854 A10 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A11 2.11335 -0.00001 -0.00001 -0.00001 -0.00002 2.11333 A12 2.08352 0.00001 0.00001 0.00001 0.00002 2.08354 A13 2.10420 0.00000 0.00002 0.00000 0.00002 2.10422 A14 2.08841 0.00001 0.00005 0.00004 0.00009 2.08850 A15 2.09055 -0.00001 -0.00007 -0.00005 -0.00011 2.09044 A16 2.09352 0.00000 -0.00002 0.00000 -0.00001 2.09350 A17 2.09425 0.00001 0.00007 0.00005 0.00012 2.09437 A18 2.09541 -0.00001 -0.00005 -0.00005 -0.00011 2.09531 A19 1.93393 -0.00001 0.00000 -0.00009 -0.00009 1.93384 A20 2.03650 0.00000 -0.00007 -0.00005 -0.00012 2.03638 A21 1.93086 0.00000 0.00006 0.00001 0.00007 1.93093 A22 1.87053 0.00001 0.00009 0.00011 0.00020 1.87073 A23 1.89830 0.00000 0.00002 -0.00002 0.00000 1.89829 A24 1.78468 0.00000 -0.00010 0.00005 -0.00005 1.78462 A25 1.93133 0.00001 0.00003 -0.00001 0.00001 1.93135 A26 1.87106 0.00000 0.00007 -0.00003 0.00004 1.87110 A27 1.98052 -0.00001 -0.00002 -0.00003 -0.00005 1.98047 A28 1.92672 -0.00001 -0.00002 -0.00005 -0.00007 1.92665 A29 1.83054 0.00000 -0.00002 0.00001 -0.00001 1.83053 A30 1.92440 0.00001 -0.00004 0.00012 0.00008 1.92448 A31 1.88211 -0.00001 -0.00003 0.00000 -0.00002 1.88209 A32 1.64983 0.00001 0.00000 -0.00008 -0.00008 1.64975 A33 1.82097 -0.00001 -0.00009 -0.00003 -0.00012 1.82085 A34 1.99360 -0.00001 -0.00017 -0.00010 -0.00028 1.99332 D1 0.00179 0.00000 0.00003 -0.00004 0.00000 0.00179 D2 3.14028 0.00000 0.00000 0.00004 0.00004 3.14032 D3 -3.13864 0.00000 0.00003 -0.00003 0.00000 -3.13863 D4 -0.00015 0.00000 -0.00001 0.00006 0.00005 -0.00010 D5 -0.00036 0.00000 -0.00002 0.00001 -0.00002 -0.00038 D6 -3.14071 0.00000 -0.00003 0.00002 -0.00002 -3.14072 D7 3.14007 0.00000 -0.00002 -0.00001 -0.00002 3.14005 D8 -0.00028 0.00000 -0.00003 0.00001 -0.00002 -0.00030 D9 0.00037 0.00000 -0.00002 0.00003 0.00001 0.00038 D10 3.13963 0.00000 0.00004 0.00008 0.00013 3.13975 D11 -3.13811 0.00000 0.00001 -0.00005 -0.00004 -3.13815 D12 0.00115 0.00000 0.00008 0.00000 0.00008 0.00123 D13 -0.00392 0.00000 0.00000 0.00001 0.00001 -0.00391 D14 3.13250 0.00000 -0.00007 0.00004 -0.00002 3.13248 D15 3.14017 0.00000 -0.00007 -0.00004 -0.00012 3.14006 D16 -0.00659 0.00000 -0.00014 -0.00001 -0.00015 -0.00674 D17 0.94375 0.00000 0.00059 0.00009 0.00068 0.94442 D18 3.09031 0.00000 0.00066 0.00013 0.00079 3.09109 D19 -1.16311 0.00000 0.00053 0.00016 0.00069 -1.16241 D20 -2.20029 0.00000 0.00066 0.00014 0.00080 -2.19949 D21 -0.05373 0.00000 0.00073 0.00018 0.00091 -0.05282 D22 1.97604 0.00000 0.00060 0.00022 0.00082 1.97686 D23 0.00539 0.00000 0.00001 -0.00004 -0.00003 0.00536 D24 3.13956 0.00000 -0.00005 0.00004 -0.00001 3.13955 D25 -3.13112 0.00000 0.00008 -0.00007 0.00000 -3.13112 D26 0.00304 0.00000 0.00002 0.00001 0.00002 0.00307 D27 -1.43517 0.00000 -0.00031 0.00010 -0.00020 -1.43537 D28 0.66684 0.00000 -0.00027 0.00001 -0.00026 0.66658 D29 2.79586 0.00000 -0.00028 0.00012 -0.00016 2.79570 D30 1.70127 0.00000 -0.00037 0.00014 -0.00023 1.70103 D31 -2.47991 0.00000 -0.00033 0.00004 -0.00029 -2.48021 D32 -0.35089 0.00000 -0.00035 0.00015 -0.00020 -0.35109 D33 -0.00325 0.00000 0.00000 0.00004 0.00004 -0.00321 D34 3.13710 0.00000 0.00001 0.00002 0.00003 3.13714 D35 -3.13740 0.00000 0.00006 -0.00005 0.00001 -3.13739 D36 0.00295 0.00000 0.00007 -0.00006 0.00001 0.00296 D37 -0.63155 0.00000 -0.00078 -0.00031 -0.00108 -0.63264 D38 1.54746 -0.00001 -0.00075 -0.00037 -0.00112 1.54634 D39 -2.74065 0.00000 -0.00075 -0.00033 -0.00107 -2.74172 D40 -2.97321 0.00000 0.00022 -0.00007 0.00016 -2.97305 D41 -1.11198 -0.00001 0.00013 -0.00013 0.00000 -1.11198 D42 -0.86828 0.00000 0.00029 -0.00013 0.00015 -0.86812 D43 0.99295 -0.00001 0.00019 -0.00020 -0.00001 0.99295 D44 1.14624 0.00001 0.00023 -0.00008 0.00015 1.14638 D45 3.00747 0.00000 0.00013 -0.00015 -0.00001 3.00745 D46 1.14132 0.00001 0.00039 0.00028 0.00067 1.14199 D47 3.05624 0.00000 0.00034 0.00026 0.00060 3.05684 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001332 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-2.099482D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4002 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4058 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4064 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5072 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4071 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4857 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3937 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0891 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0892 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1108 -DE/DX = 0.0 ! ! R14 R(10,17) 1.4231 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1146 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1116 -DE/DX = 0.0 ! ! R17 R(11,15) 1.8244 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1039 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4618 -DE/DX = 0.0 ! ! R20 R(15,17) 1.7276 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8426 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1102 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0471 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7335 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5205 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.7458 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3758 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.9509 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.6731 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5362 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0861 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.3771 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5615 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6572 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7799 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9497 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9919 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0583 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.806 -DE/DX = 0.0 ! ! A20 A(3,10,17) 116.6827 -DE/DX = 0.0 ! ! A21 A(3,10,18) 110.63 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.1733 -DE/DX = 0.0 ! ! A23 A(7,10,18) 108.7644 -DE/DX = 0.0 ! ! A24 A(17,10,18) 102.2544 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.6573 -DE/DX = 0.0 ! ! A26 A(4,11,15) 107.2037 -DE/DX = 0.0 ! ! A27 A(4,11,19) 113.4753 -DE/DX = 0.0 ! ! A28 A(14,11,15) 110.3931 -DE/DX = 0.0 ! ! A29 A(14,11,19) 104.8822 -DE/DX = 0.0 ! ! A30 A(15,11,19) 110.2601 -DE/DX = 0.0 ! ! A31 A(11,15,16) 107.8367 -DE/DX = 0.0 ! ! A32 A(11,15,17) 94.5282 -DE/DX = 0.0 ! ! A33 A(16,15,17) 104.3338 -DE/DX = 0.0 ! ! A34 A(10,17,15) 114.2248 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1028 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9245 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8306 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0088 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0205 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9493 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9129 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0159 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0211 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.8873 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8003 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0659 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.2247 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.4791 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9185 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.3777 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 54.0726 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 177.0615 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -66.6412 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -126.0674 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -3.0786 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 113.2187 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.309 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8833 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -179.3999 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.1744 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -82.2289 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 38.2071 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 160.191 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 97.4753 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -142.0886 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -20.1047 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1862 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.7426 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.7599 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1689 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) -36.1852 -DE/DX = 0.0 ! ! D38 D(7,10,17,15) 88.6631 -DE/DX = 0.0 ! ! D39 D(18,10,17,15) -157.0275 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) -170.3526 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) -63.7119 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) -49.7487 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) 56.8919 -DE/DX = 0.0 ! ! D44 D(19,11,15,16) 65.6745 -DE/DX = 0.0 ! ! D45 D(19,11,15,17) 172.3152 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) 65.3926 -DE/DX = 0.0 ! ! D47 D(16,15,17,10) 175.1096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130503 0.450316 0.207085 2 6 0 -2.023218 1.271831 0.001474 3 6 0 -0.750049 0.719030 -0.221673 4 6 0 -0.597992 -0.679052 -0.236979 5 6 0 -1.719965 -1.501216 -0.024303 6 6 0 -2.977506 -0.941446 0.194226 7 1 0 0.447173 2.414965 0.399176 8 1 0 -4.112308 0.889240 0.376223 9 1 0 -2.148539 2.354617 0.011329 10 6 0 0.386275 1.685623 -0.436456 11 6 0 0.727760 -1.303889 -0.480675 12 1 0 -1.604809 -2.584158 -0.037638 13 1 0 -3.841195 -1.585651 0.353791 14 1 0 0.944874 -1.350869 -1.569826 15 16 0 1.972541 -0.278371 0.372026 16 8 0 3.295220 -0.740285 -0.045296 17 8 0 1.682959 1.121894 -0.597482 18 1 0 0.251138 2.244684 -1.391166 19 1 0 0.791419 -2.349850 -0.133511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394003 0.000000 3 C 2.433640 1.405825 0.000000 4 C 2.808252 2.427772 1.406410 0.000000 5 C 2.419015 2.789698 2.430881 1.407127 0.000000 6 C 1.400205 2.417936 2.809220 2.432463 1.393739 7 H 4.086137 2.750955 2.166792 3.327162 4.495808 8 H 1.088670 2.156643 3.419245 3.896918 3.405584 9 H 2.151497 1.090059 2.164534 3.415992 3.879741 10 C 3.782573 2.483679 1.507205 2.569097 3.842142 11 C 4.293768 3.799300 2.518571 1.485741 2.497713 12 H 3.405241 3.878821 3.416948 2.163989 1.089130 13 H 2.161426 3.405051 3.898448 3.418961 2.156317 14 H 4.796913 4.261116 2.995791 2.146685 3.084252 15 S 5.157446 4.301921 2.959693 2.671904 3.909862 16 O 6.539965 5.686526 4.304057 3.898409 5.072626 17 O 4.926232 3.757257 2.494606 2.928499 4.334643 18 H 4.148453 2.838764 2.167420 3.255980 4.448070 19 H 4.830984 4.588788 3.435392 2.175484 2.653141 6 7 8 9 10 6 C 0.000000 7 H 4.799576 0.000000 8 H 2.161552 4.808038 0.000000 9 H 3.403626 2.625222 2.477270 0.000000 10 C 4.314426 1.110824 4.640250 2.659576 0.000000 11 C 3.783630 3.831806 5.382411 4.679725 3.009276 12 H 2.153268 5.421500 4.303874 4.968857 4.728055 13 H 1.089228 5.864903 2.489797 4.302101 5.403445 14 H 4.320252 4.278572 5.863470 5.079358 3.288897 15 S 4.997424 3.095406 6.195863 4.903675 2.650877 16 O 6.280520 4.273701 7.596347 6.262279 3.807886 17 O 5.157917 2.047566 5.881101 4.070704 1.423063 18 H 4.805105 1.809075 4.899036 2.781641 1.114578 19 H 4.036807 4.806841 5.898989 5.549445 4.067057 11 12 13 14 15 11 C 0.000000 12 H 2.697452 0.000000 13 H 4.653071 2.480254 0.000000 14 H 1.111574 3.220168 5.163514 0.000000 15 S 1.824354 4.275735 5.958929 2.444820 0.000000 16 O 2.664405 5.235476 7.197384 2.867252 1.461849 17 O 2.609688 4.985746 6.225110 2.757676 1.727583 18 H 3.694392 5.347363 5.870565 3.666223 3.526738 19 H 1.103907 2.409564 4.720442 1.756278 2.437549 16 17 18 19 16 O 0.000000 17 O 2.524283 0.000000 18 H 4.470776 1.985121 0.000000 19 H 2.977835 3.614293 4.794094 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167401 0.384636 0.231725 2 6 0 -2.077111 1.246745 0.125526 3 6 0 -0.783907 0.744847 -0.102649 4 6 0 -0.594237 -0.643359 -0.224713 5 6 0 -1.699385 -1.507040 -0.111968 6 6 0 -2.977030 -0.997446 0.112631 7 1 0 0.349821 2.414024 0.686970 8 1 0 -4.164910 0.784498 0.405758 9 1 0 -2.231500 2.321859 0.217844 10 6 0 0.331787 1.752966 -0.205557 11 6 0 0.754006 -1.214105 -0.477525 12 1 0 -1.555051 -2.582278 -0.208070 13 1 0 -3.827348 -1.673237 0.194384 14 1 0 1.002661 -1.168060 -1.559951 15 16 0 1.946660 -0.230458 0.491125 16 8 0 3.292341 -0.624973 0.078205 17 8 0 1.647043 1.235756 -0.372003 18 1 0 0.208527 2.383522 -1.116320 19 1 0 0.835816 -2.282732 -0.213035 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3881383 0.6908406 0.5590573 ********************************************************************** 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 -- -1.15814 -1.11714 -1.07493 -1.00852 -0.98330 Alpha occ. eigenvalues -- -0.91750 -0.86293 -0.81071 -0.78984 -0.71364 Alpha occ. eigenvalues -- -0.65208 -0.61727 -0.59704 -0.59167 -0.57865 Alpha occ. eigenvalues -- -0.54984 -0.53404 -0.53179 -0.51785 -0.49451 Alpha occ. eigenvalues -- -0.48503 -0.46927 -0.45590 -0.45180 -0.41022 Alpha occ. eigenvalues -- -0.39642 -0.36941 -0.35574 -0.32469 Alpha virt. eigenvalues -- -0.00610 -0.00496 0.00575 0.02888 0.04390 Alpha virt. eigenvalues -- 0.08118 0.10946 0.11666 0.13191 0.15287 Alpha virt. eigenvalues -- 0.16328 0.16591 0.16983 0.17547 0.18380 Alpha virt. eigenvalues -- 0.18521 0.19233 0.19719 0.19865 0.20087 Alpha virt. eigenvalues -- 0.20309 0.21102 0.21332 0.21468 0.21835 Alpha virt. eigenvalues -- 0.22228 0.23309 0.26455 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15814 -1.11714 -1.07493 -1.00852 -0.98330 1 1 C 1S 0.02303 0.29663 -0.22907 -0.30060 0.16158 2 1PX 0.01370 0.11353 -0.05187 -0.05243 -0.05133 3 1PY -0.00415 -0.03819 0.04332 -0.03843 -0.16104 4 1PZ -0.00216 -0.01926 0.01063 0.00515 -0.00269 5 2 C 1S 0.03538 0.33108 -0.13186 -0.32094 -0.23998 6 1PX 0.01623 0.04206 0.06484 0.04074 -0.16474 7 1PY -0.01533 -0.11429 0.07231 0.02367 -0.04246 8 1PZ -0.00277 -0.01329 -0.00415 -0.00461 0.02228 9 3 C 1S 0.10315 0.39778 0.06312 -0.06750 -0.39780 10 1PX 0.03268 -0.05563 0.15697 0.10023 0.00706 11 1PY -0.02803 -0.06228 0.06974 -0.18725 -0.08302 12 1PZ -0.00288 0.00646 -0.01462 -0.02637 -0.00472 13 4 C 1S 0.13968 0.37562 -0.04117 0.39520 -0.09922 14 1PX 0.04669 -0.08573 0.10826 0.09280 -0.08426 15 1PY 0.01181 0.06013 0.04944 -0.12598 -0.15080 16 1PZ 0.00043 0.01860 -0.01069 -0.01964 0.00337 17 5 C 1S 0.05311 0.31689 -0.19356 0.22075 0.27103 18 1PX 0.02335 0.00201 0.04991 0.15218 -0.13540 19 1PY 0.02028 0.12340 -0.05285 0.00391 0.00074 20 1PZ -0.00123 0.00807 -0.01059 -0.02216 0.02073 21 6 C 1S 0.02548 0.29511 -0.24265 -0.09967 0.39375 22 1PX 0.01479 0.09603 -0.04931 0.06594 0.03546 23 1PY 0.00628 0.07126 -0.04778 -0.10828 -0.00998 24 1PZ -0.00161 -0.00951 0.00419 -0.01700 -0.00569 25 7 H 1S 0.03226 0.08030 0.14078 -0.08823 -0.08947 26 8 H 1S 0.00473 0.08280 -0.07428 -0.12052 0.06711 27 9 H 1S 0.00974 0.10029 -0.02887 -0.13916 -0.11915 28 10 C 1S 0.09698 0.21287 0.37927 -0.18032 -0.18923 29 1PX 0.03729 -0.02794 0.15450 -0.01386 0.23643 30 1PY -0.05849 -0.06389 -0.08099 -0.02159 0.00267 31 1PZ 0.00500 0.00320 -0.01046 -0.00176 -0.01947 32 11 C 1S 0.22739 0.11348 0.04059 0.42944 -0.08262 33 1PX 0.05458 -0.09201 -0.00147 -0.10828 0.01623 34 1PY 0.06447 0.03320 0.04063 0.01774 -0.02527 35 1PZ 0.03965 0.00819 0.00016 0.02023 -0.00493 36 12 H 1S 0.01922 0.09200 -0.06046 0.11270 0.11273 37 13 H 1S 0.00550 0.08240 -0.07927 -0.03777 0.16836 38 14 H 1S 0.09222 0.04038 0.01866 0.16806 -0.03261 39 15 S 1S 0.59350 -0.09437 -0.00935 0.04050 0.01682 40 1PX 0.16698 -0.14659 -0.17660 -0.16328 -0.01667 41 1PY -0.04304 0.04364 0.14265 -0.06766 0.11412 42 1PZ -0.19361 0.01559 -0.03054 -0.02868 -0.02874 43 1D 0 -0.03498 0.00887 0.00694 0.00659 0.00181 44 1D+1 -0.01600 0.01550 0.02106 0.02059 0.00321 45 1D-1 0.00402 -0.00354 -0.01329 0.00622 -0.01603 46 1D+2 0.04047 -0.01665 -0.02915 -0.00901 -0.02022 47 1D-2 -0.02850 0.01131 0.00440 0.02508 -0.00307 48 16 O 1S 0.52181 -0.22718 -0.27033 -0.20568 -0.08319 49 1PX -0.27616 0.08960 0.08583 0.03391 0.02025 50 1PY 0.07903 -0.02632 -0.01285 -0.03080 0.01410 51 1PZ 0.05849 -0.02939 -0.03658 -0.02595 -0.01149 52 17 O 1S 0.25817 0.11719 0.58339 -0.16970 0.44976 53 1PX -0.02083 -0.09216 -0.21346 0.05127 0.00487 54 1PY -0.11686 0.01918 0.01730 -0.05180 -0.03132 55 1PZ 0.06381 0.01171 0.06698 -0.01601 0.04055 56 18 H 1S 0.02641 0.07884 0.13780 -0.08366 -0.08825 57 19 H 1S 0.08145 0.03816 -0.00231 0.18598 -0.02408 6 7 8 9 10 O O O O O Eigenvalues -- -0.91750 -0.86293 -0.81071 -0.78984 -0.71364 1 1 C 1S -0.33419 0.18330 -0.15451 -0.20524 0.19946 2 1PX -0.01767 -0.12664 -0.01666 0.12788 -0.08466 3 1PY -0.12741 -0.14588 -0.20574 0.15840 0.13988 4 1PZ -0.00633 0.00920 -0.00923 -0.00781 0.02713 5 2 C 1S -0.25401 -0.16353 -0.14674 0.30613 -0.11324 6 1PX 0.17309 -0.07688 0.21035 0.05426 -0.24023 7 1PY 0.03298 0.03930 -0.03843 0.17917 -0.02535 8 1PZ -0.02562 0.01295 -0.02818 0.00693 0.04696 9 3 C 1S 0.10634 -0.13116 0.25060 -0.11825 -0.16823 10 1PX 0.10227 0.18909 0.05556 -0.16531 0.15215 11 1PY 0.02835 0.17760 -0.00524 0.29966 -0.06702 12 1PZ -0.02038 -0.02085 0.01312 0.05391 0.00925 13 4 C 1S 0.07502 -0.19259 -0.10575 -0.26799 0.13182 14 1PX -0.17751 0.19066 -0.00864 -0.07118 -0.12295 15 1PY -0.00927 -0.07074 0.25793 -0.23081 -0.11452 16 1PZ 0.01922 -0.03459 0.04511 0.00678 0.06402 17 5 C 1S 0.33603 -0.09256 -0.08856 0.30691 0.14901 18 1PX -0.04540 -0.15110 -0.21889 -0.08493 0.21951 19 1PY 0.00151 -0.07144 0.03889 -0.18312 0.02191 20 1PZ 0.00548 0.01792 0.04259 0.00458 -0.01400 21 6 C 1S 0.12052 0.29014 0.23730 -0.03148 -0.20957 22 1PX 0.12756 -0.13507 -0.03568 0.17063 0.07639 23 1PY -0.17720 0.03269 -0.06977 -0.23155 0.12771 24 1PZ -0.03105 0.02251 0.00310 -0.03957 0.00333 25 7 H 1S 0.13334 0.18661 -0.04036 0.06963 0.15998 26 8 H 1S -0.16779 0.11941 -0.10534 -0.12731 0.17427 27 9 H 1S -0.11050 -0.04154 -0.10839 0.23873 -0.04278 28 10 C 1S 0.29153 0.36320 -0.06655 0.03309 0.18434 29 1PX -0.02705 -0.05427 -0.18801 -0.06238 0.01026 30 1PY 0.03908 0.09589 -0.11728 0.09635 0.10492 31 1PZ -0.01200 -0.00554 0.06664 0.03990 0.07449 32 11 C 1S -0.28833 0.29588 -0.16413 0.06788 -0.25268 33 1PX -0.07016 0.08207 0.14662 0.13993 -0.04735 34 1PY -0.02610 -0.04239 0.14862 -0.09701 0.12676 35 1PZ -0.01162 -0.00771 0.06788 0.01478 0.16556 36 12 H 1S 0.14636 -0.01078 -0.08335 0.23894 0.07130 37 13 H 1S 0.05827 0.18018 0.14743 -0.00925 -0.18251 38 14 H 1S -0.12894 0.14339 -0.08901 0.03767 -0.21497 39 15 S 1S -0.18512 0.04546 0.34120 0.19034 0.32232 40 1PX 0.18254 -0.08129 -0.10873 -0.05146 -0.01340 41 1PY -0.02057 -0.16797 0.10043 0.00266 0.05738 42 1PZ 0.08219 0.00118 -0.04836 -0.03294 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1S 1.09236 29 1PX 0.79389 30 1PY 0.98508 31 1PZ 1.13398 32 11 C 1S 1.13263 33 1PX 1.09558 34 1PY 1.17541 35 1PZ 1.21179 36 12 H 1S 0.84425 37 13 H 1S 0.85232 38 14 H 1S 0.78756 39 15 S 1S 1.84437 40 1PX 0.74189 41 1PY 0.77110 42 1PZ 1.07620 43 1D 0 0.06339 44 1D+1 0.07930 45 1D-1 0.02895 46 1D+2 0.07845 47 1D-2 0.10219 48 16 O 1S 1.88484 49 1PX 1.35582 50 1PY 1.66592 51 1PZ 1.75345 52 17 O 1S 1.87626 53 1PX 1.37205 54 1PY 1.55085 55 1PZ 1.79487 56 18 H 1S 0.84100 57 19 H 1S 0.80892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159706 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138797 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.116253 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.905316 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.200538 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.115893 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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0.000000 7 H 0.868878 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848753 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851221 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.005304 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.615410 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844251 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.852317 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.787555 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.785837 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.660034 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.594027 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840996 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.808915 Mulliken charges: 1 1 C -0.159706 2 C -0.138797 3 C -0.116253 4 C 0.094684 5 C -0.200538 6 C -0.115893 7 H 0.131122 8 H 0.151247 9 H 0.148779 10 C -0.005304 11 C -0.615410 12 H 0.155749 13 H 0.147683 14 H 0.212445 15 S 1.214163 16 O -0.660034 17 O -0.594027 18 H 0.159004 19 H 0.191085 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008459 2 C 0.009982 3 C -0.116253 4 C 0.094684 5 C -0.044788 6 C 0.031790 10 C 0.284822 11 C -0.211881 15 S 1.214163 16 O -0.660034 17 O -0.594027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7083 Y= -0.1243 Z= 1.6182 Tot= 4.9802 N-N= 3.398534944753D+02 E-N=-6.078927868294D+02 KE=-3.431886354844D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.158139 -0.918910 2 O -1.117137 -1.088032 3 O -1.074934 -0.952446 4 O -1.008520 -0.994623 5 O -0.983298 -0.934433 6 O -0.917504 -0.879003 7 O -0.862933 -0.832336 8 O -0.810710 -0.731546 9 O -0.789844 -0.758500 10 O -0.713637 -0.682171 11 O -0.652083 -0.592778 12 O -0.617274 -0.538366 13 O -0.597040 -0.575766 14 O -0.591671 -0.524738 15 O -0.578646 -0.564954 16 O -0.549837 -0.492910 17 O -0.534043 -0.504209 18 O -0.531794 -0.457204 19 O -0.517851 -0.455963 20 O -0.494515 -0.441197 21 O -0.485030 -0.437511 22 O -0.469274 -0.406602 23 O -0.455903 -0.428641 24 O -0.451802 -0.352081 25 O -0.410221 -0.297731 26 O -0.396417 -0.284909 27 O -0.369411 -0.389254 28 O -0.355735 -0.381839 29 O -0.324693 -0.260777 30 V -0.006098 -0.276555 31 V -0.004960 -0.275056 32 V 0.005747 -0.133180 33 V 0.028880 -0.127148 34 V 0.043898 -0.139959 35 V 0.081183 -0.241792 36 V 0.109462 -0.144482 37 V 0.116661 -0.197786 38 V 0.131914 -0.198087 39 V 0.152868 -0.228023 40 V 0.163281 -0.203902 41 V 0.165906 -0.167057 42 V 0.169830 -0.202474 43 V 0.175467 -0.206609 44 V 0.183799 -0.245101 45 V 0.185206 -0.248733 46 V 0.192331 -0.246400 47 V 0.197187 -0.210675 48 V 0.198649 -0.151303 49 V 0.200868 -0.245715 50 V 0.203087 -0.127983 51 V 0.211023 -0.240990 52 V 0.213317 -0.236385 53 V 0.214676 -0.231552 54 V 0.218352 -0.193286 55 V 0.222280 -0.133511 56 V 0.233092 -0.113062 57 V 0.264547 -0.032167 Total kinetic energy from orbitals=-3.431886354844D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|DT2315|14-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-3.1305031514,0.4503156845,0.207 084987|C,-2.0232179231,1.2718312293,0.0014736863|C,-0.750048973,0.7190 299336,-0.2216730143|C,-0.5979918193,-0.6790522659,-0.2369789517|C,-1. 7199647774,-1.5012155073,-0.0243028482|C,-2.9775062931,-0.9414459579,0 .1942260085|H,0.4471733944,2.4149645883,0.3991762143|H,-4.112307601,0. 8892401381,0.3762232587|H,-2.1485387046,2.3546170937,0.0113287821|C,0. 3862751466,1.6856225382,-0.4364558205|C,0.7277599485,-1.3038887296,-0. 4806752479|H,-1.604808578,-2.5841584371,-0.0376379323|H,-3.8411948374, -1.5856506296,0.3537914465|H,0.9448738146,-1.3508689732,-1.5698264299| S,1.9725409227,-0.278370614,0.3720258787|O,3.2952199229,-0.7402849371, -0.0452958791|O,1.6829592189,1.121893685,-0.5974820165|H,0.2511379808, 2.2446838851,-1.3911662544|H,0.7914189688,-2.3498498339,-0.1335112972| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.072225|RMSD=3.615e-009|RMSF= 1.613e-005|Dipole=-1.8331049,0.0513854,0.6900566|PG=C01 [X(C8H8O2S1)]| |@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 16:08:05 2017. 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:\Y3\TS\Exercise 3\DA\Attempt 2\initial_opt_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1305031514,0.4503156845,0.207084987 C,0,-2.0232179231,1.2718312293,0.0014736863 C,0,-0.750048973,0.7190299336,-0.2216730143 C,0,-0.5979918193,-0.6790522659,-0.2369789517 C,0,-1.7199647774,-1.5012155073,-0.0243028482 C,0,-2.9775062931,-0.9414459579,0.1942260085 H,0,0.4471733944,2.4149645883,0.3991762143 H,0,-4.112307601,0.8892401381,0.3762232587 H,0,-2.1485387046,2.3546170937,0.0113287821 C,0,0.3862751466,1.6856225382,-0.4364558205 C,0,0.7277599485,-1.3038887296,-0.4806752479 H,0,-1.604808578,-2.5841584371,-0.0376379323 H,0,-3.8411948374,-1.5856506296,0.3537914465 H,0,0.9448738146,-1.3508689732,-1.5698264299 S,0,1.9725409227,-0.278370614,0.3720258787 O,0,3.2952199229,-0.7402849371,-0.0452958791 O,0,1.6829592189,1.121893685,-0.5974820165 H,0,0.2511379808,2.2446838851,-1.3911662544 H,0,0.7914189688,-2.3498498339,-0.1335112972 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4002 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4058 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4064 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5072 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4071 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4857 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3937 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0892 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1108 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.4231 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1146 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1116 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.8244 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1039 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4618 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.7276 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8426 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1102 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0471 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7335 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5205 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.7458 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3758 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 116.9509 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.6731 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5362 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0861 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.3771 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5615 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6572 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.7799 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9497 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9919 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0583 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.806 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 116.6827 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 110.63 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 107.1733 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 108.7644 calculate D2E/DX2 analytically ! ! A24 A(17,10,18) 102.2544 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.6573 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 107.2037 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 113.4753 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 110.3931 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 104.8822 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 110.2601 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 107.8367 calculate D2E/DX2 analytically ! ! A32 A(11,15,17) 94.5282 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 104.3338 calculate D2E/DX2 analytically ! ! A34 A(10,17,15) 114.2248 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1028 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9245 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8306 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0088 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0205 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9493 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9129 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0159 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0211 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.8873 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8003 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.0659 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.2247 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.4791 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.9185 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.3777 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 54.0726 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 177.0615 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -66.6412 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -126.0674 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -3.0786 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 113.2187 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.309 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8833 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -179.3999 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 0.1744 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -82.2289 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 38.2071 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 160.191 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 97.4753 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -142.0886 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -20.1047 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1862 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.7426 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.7599 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1689 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) -36.1852 calculate D2E/DX2 analytically ! ! D38 D(7,10,17,15) 88.6631 calculate D2E/DX2 analytically ! ! D39 D(18,10,17,15) -157.0275 calculate D2E/DX2 analytically ! ! D40 D(4,11,15,16) -170.3526 calculate D2E/DX2 analytically ! ! D41 D(4,11,15,17) -63.7119 calculate D2E/DX2 analytically ! ! D42 D(14,11,15,16) -49.7487 calculate D2E/DX2 analytically ! ! D43 D(14,11,15,17) 56.8919 calculate D2E/DX2 analytically ! ! D44 D(19,11,15,16) 65.6745 calculate D2E/DX2 analytically ! ! D45 D(19,11,15,17) 172.3152 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) 65.3926 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,10) 175.1096 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 -3.130503 0.450316 0.207085 2 6 0 -2.023218 1.271831 0.001474 3 6 0 -0.750049 0.719030 -0.221673 4 6 0 -0.597992 -0.679052 -0.236979 5 6 0 -1.719965 -1.501216 -0.024303 6 6 0 -2.977506 -0.941446 0.194226 7 1 0 0.447173 2.414965 0.399176 8 1 0 -4.112308 0.889240 0.376223 9 1 0 -2.148539 2.354617 0.011329 10 6 0 0.386275 1.685623 -0.436456 11 6 0 0.727760 -1.303889 -0.480675 12 1 0 -1.604809 -2.584158 -0.037638 13 1 0 -3.841195 -1.585651 0.353791 14 1 0 0.944874 -1.350869 -1.569826 15 16 0 1.972541 -0.278371 0.372026 16 8 0 3.295220 -0.740285 -0.045296 17 8 0 1.682959 1.121894 -0.597482 18 1 0 0.251138 2.244684 -1.391166 19 1 0 0.791419 -2.349850 -0.133511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394003 0.000000 3 C 2.433640 1.405825 0.000000 4 C 2.808252 2.427772 1.406410 0.000000 5 C 2.419015 2.789698 2.430881 1.407127 0.000000 6 C 1.400205 2.417936 2.809220 2.432463 1.393739 7 H 4.086137 2.750955 2.166792 3.327162 4.495808 8 H 1.088670 2.156643 3.419245 3.896918 3.405584 9 H 2.151497 1.090059 2.164534 3.415992 3.879741 10 C 3.782573 2.483679 1.507205 2.569097 3.842142 11 C 4.293768 3.799300 2.518571 1.485741 2.497713 12 H 3.405241 3.878821 3.416948 2.163989 1.089130 13 H 2.161426 3.405051 3.898448 3.418961 2.156317 14 H 4.796913 4.261116 2.995791 2.146685 3.084252 15 S 5.157446 4.301921 2.959693 2.671904 3.909862 16 O 6.539965 5.686526 4.304057 3.898409 5.072626 17 O 4.926232 3.757257 2.494606 2.928499 4.334643 18 H 4.148453 2.838764 2.167420 3.255980 4.448070 19 H 4.830984 4.588788 3.435392 2.175484 2.653141 6 7 8 9 10 6 C 0.000000 7 H 4.799576 0.000000 8 H 2.161552 4.808038 0.000000 9 H 3.403626 2.625222 2.477270 0.000000 10 C 4.314426 1.110824 4.640250 2.659576 0.000000 11 C 3.783630 3.831806 5.382411 4.679725 3.009276 12 H 2.153268 5.421500 4.303874 4.968857 4.728055 13 H 1.089228 5.864903 2.489797 4.302101 5.403445 14 H 4.320252 4.278572 5.863470 5.079358 3.288897 15 S 4.997424 3.095406 6.195863 4.903675 2.650877 16 O 6.280520 4.273701 7.596347 6.262279 3.807886 17 O 5.157917 2.047566 5.881101 4.070704 1.423063 18 H 4.805105 1.809075 4.899036 2.781641 1.114578 19 H 4.036807 4.806841 5.898989 5.549445 4.067057 11 12 13 14 15 11 C 0.000000 12 H 2.697452 0.000000 13 H 4.653071 2.480254 0.000000 14 H 1.111574 3.220168 5.163514 0.000000 15 S 1.824354 4.275735 5.958929 2.444820 0.000000 16 O 2.664405 5.235476 7.197384 2.867252 1.461849 17 O 2.609688 4.985746 6.225110 2.757676 1.727583 18 H 3.694392 5.347363 5.870565 3.666223 3.526738 19 H 1.103907 2.409564 4.720442 1.756278 2.437549 16 17 18 19 16 O 0.000000 17 O 2.524283 0.000000 18 H 4.470776 1.985121 0.000000 19 H 2.977835 3.614293 4.794094 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167401 0.384636 0.231725 2 6 0 -2.077111 1.246745 0.125526 3 6 0 -0.783907 0.744847 -0.102649 4 6 0 -0.594237 -0.643359 -0.224713 5 6 0 -1.699385 -1.507040 -0.111968 6 6 0 -2.977030 -0.997446 0.112631 7 1 0 0.349821 2.414024 0.686970 8 1 0 -4.164910 0.784498 0.405758 9 1 0 -2.231500 2.321859 0.217844 10 6 0 0.331787 1.752966 -0.205557 11 6 0 0.754006 -1.214105 -0.477525 12 1 0 -1.555051 -2.582278 -0.208070 13 1 0 -3.827348 -1.673237 0.194384 14 1 0 1.002661 -1.168060 -1.559951 15 16 0 1.946660 -0.230458 0.491125 16 8 0 3.292341 -0.624973 0.078205 17 8 0 1.647043 1.235756 -0.372003 18 1 0 0.208527 2.383522 -1.116320 19 1 0 0.835816 -2.282732 -0.213035 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3881383 0.6908406 0.5590573 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.985519997386 0.726855870343 0.437896376255 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.925170120898 2.356007546151 0.237210310148 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 -1.481368721125 1.407556675300 -0.193979130068 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 -1.122945792837 -1.215772200337 -0.424646330074 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.211371311816 -2.847892915893 -0.211588445403 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.625770529121 -1.884899656142 0.212841259479 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.661065376890 4.561844681160 1.298185530115 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.870539271478 1.482486787752 0.766771613226 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.216923125750 4.387677732827 0.411664996637 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 0.626986381116 3.312625027240 -0.388447361220 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 1.424865727642 -2.294326264087 -0.902390886586 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 -2.938620466990 -4.879797903884 -0.393195438697 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 -7.232639478687 -3.161959772060 0.367333097604 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 1.894754315100 -2.207312739734 -2.947880157275 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 S15 Shell 15 SPD 6 bf 39 - 47 3.678654698145 -0.435502357407 0.928090947740 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 O16 Shell 16 SP 6 bf 48 - 51 6.221623142809 -1.181027083851 0.147785099339 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 O17 Shell 17 SP 6 bf 52 - 55 3.112460747026 2.335240590288 -0.702983964235 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 H18 Shell 18 S 6 bf 56 - 56 0.394058736402 4.504204002517 -2.109539968846 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.579463812073 -4.313737617016 -0.402578672610 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8534944753 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:\Y3\TS\Exercise 3\DA\Attempt 2\initial_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722250227200E-01 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 0.9979 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=2.74D-01 Max=3.68D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.92D-02 Max=4.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.12D-02 Max=1.14D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.09D-03 Max=4.47D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.16D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.98D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.72D-05 Max=1.17D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.39D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.60D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.62D-07 Max=4.72D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=7.49D-08 Max=7.17D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=1.56D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.02D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.37 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 -- -1.15814 -1.11714 -1.07493 -1.00852 -0.98330 Alpha occ. eigenvalues -- -0.91750 -0.86293 -0.81071 -0.78984 -0.71364 Alpha occ. eigenvalues -- -0.65208 -0.61727 -0.59704 -0.59167 -0.57865 Alpha occ. eigenvalues -- -0.54984 -0.53404 -0.53179 -0.51785 -0.49451 Alpha occ. eigenvalues -- -0.48503 -0.46927 -0.45590 -0.45180 -0.41022 Alpha occ. eigenvalues -- -0.39642 -0.36941 -0.35574 -0.32469 Alpha virt. eigenvalues -- -0.00610 -0.00496 0.00575 0.02888 0.04390 Alpha virt. eigenvalues -- 0.08118 0.10946 0.11666 0.13191 0.15287 Alpha virt. eigenvalues -- 0.16328 0.16591 0.16983 0.17547 0.18380 Alpha virt. eigenvalues -- 0.18521 0.19233 0.19719 0.19865 0.20087 Alpha virt. eigenvalues -- 0.20309 0.21102 0.21332 0.21468 0.21835 Alpha virt. eigenvalues -- 0.22228 0.23309 0.26455 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15814 -1.11714 -1.07493 -1.00852 -0.98330 1 1 C 1S 0.02303 0.29663 -0.22907 -0.30060 0.16158 2 1PX 0.01370 0.11353 -0.05187 -0.05243 -0.05133 3 1PY -0.00415 -0.03819 0.04332 -0.03843 -0.16104 4 1PZ -0.00216 -0.01926 0.01063 0.00515 -0.00269 5 2 C 1S 0.03538 0.33108 -0.13186 -0.32094 -0.23998 6 1PX 0.01623 0.04206 0.06484 0.04074 -0.16474 7 1PY -0.01533 -0.11429 0.07231 0.02367 -0.04246 8 1PZ -0.00277 -0.01329 -0.00415 -0.00461 0.02228 9 3 C 1S 0.10315 0.39778 0.06312 -0.06750 -0.39780 10 1PX 0.03268 -0.05563 0.15697 0.10023 0.00706 11 1PY -0.02803 -0.06228 0.06974 -0.18725 -0.08302 12 1PZ -0.00288 0.00646 -0.01462 -0.02637 -0.00472 13 4 C 1S 0.13968 0.37562 -0.04117 0.39520 -0.09922 14 1PX 0.04669 -0.08573 0.10826 0.09280 -0.08426 15 1PY 0.01181 0.06013 0.04944 -0.12598 -0.15080 16 1PZ 0.00043 0.01860 -0.01069 -0.01964 0.00337 17 5 C 1S 0.05311 0.31689 -0.19356 0.22075 0.27103 18 1PX 0.02335 0.00201 0.04991 0.15218 -0.13540 19 1PY 0.02028 0.12340 -0.05285 0.00391 0.00074 20 1PZ -0.00123 0.00807 -0.01059 -0.02216 0.02073 21 6 C 1S 0.02548 0.29511 -0.24265 -0.09967 0.39375 22 1PX 0.01479 0.09603 -0.04931 0.06594 0.03546 23 1PY 0.00628 0.07126 -0.04778 -0.10828 -0.00998 24 1PZ -0.00161 -0.00951 0.00419 -0.01700 -0.00569 25 7 H 1S 0.03226 0.08030 0.14078 -0.08823 -0.08947 26 8 H 1S 0.00473 0.08280 -0.07428 -0.12052 0.06711 27 9 H 1S 0.00974 0.10029 -0.02887 -0.13916 -0.11915 28 10 C 1S 0.09698 0.21287 0.37927 -0.18032 -0.18923 29 1PX 0.03729 -0.02794 0.15450 -0.01386 0.23643 30 1PY -0.05849 -0.06389 -0.08099 -0.02159 0.00267 31 1PZ 0.00500 0.00320 -0.01046 -0.00176 -0.01947 32 11 C 1S 0.22739 0.11348 0.04059 0.42944 -0.08262 33 1PX 0.05458 -0.09201 -0.00147 -0.10828 0.01623 34 1PY 0.06447 0.03320 0.04063 0.01774 -0.02527 35 1PZ 0.03965 0.00819 0.00016 0.02023 -0.00493 36 12 H 1S 0.01922 0.09200 -0.06046 0.11270 0.11273 37 13 H 1S 0.00550 0.08240 -0.07927 -0.03777 0.16836 38 14 H 1S 0.09222 0.04038 0.01866 0.16806 -0.03261 39 15 S 1S 0.59350 -0.09437 -0.00935 0.04050 0.01682 40 1PX 0.16698 -0.14659 -0.17660 -0.16328 -0.01667 41 1PY -0.04304 0.04364 0.14265 -0.06766 0.11412 42 1PZ -0.19361 0.01559 -0.03054 -0.02868 -0.02874 43 1D 0 -0.03498 0.00887 0.00694 0.00659 0.00181 44 1D+1 -0.01600 0.01550 0.02106 0.02059 0.00321 45 1D-1 0.00402 -0.00354 -0.01329 0.00622 -0.01603 46 1D+2 0.04047 -0.01665 -0.02915 -0.00901 -0.02022 47 1D-2 -0.02850 0.01131 0.00440 0.02508 -0.00307 48 16 O 1S 0.52181 -0.22718 -0.27033 -0.20568 -0.08319 49 1PX -0.27616 0.08960 0.08583 0.03391 0.02025 50 1PY 0.07903 -0.02632 -0.01285 -0.03080 0.01410 51 1PZ 0.05849 -0.02939 -0.03658 -0.02595 -0.01149 52 17 O 1S 0.25817 0.11719 0.58339 -0.16970 0.44976 53 1PX -0.02083 -0.09216 -0.21346 0.05127 0.00487 54 1PY -0.11686 0.01918 0.01730 -0.05180 -0.03132 55 1PZ 0.06381 0.01171 0.06698 -0.01601 0.04055 56 18 H 1S 0.02641 0.07884 0.13780 -0.08366 -0.08825 57 19 H 1S 0.08145 0.03816 -0.00231 0.18598 -0.02408 6 7 8 9 10 O O O O O Eigenvalues -- -0.91750 -0.86293 -0.81071 -0.78984 -0.71364 1 1 C 1S -0.33419 0.18330 -0.15451 -0.20524 0.19946 2 1PX -0.01767 -0.12664 -0.01666 0.12788 -0.08466 3 1PY -0.12741 -0.14588 -0.20574 0.15840 0.13988 4 1PZ -0.00633 0.00920 -0.00923 -0.00781 0.02713 5 2 C 1S -0.25401 -0.16353 -0.14674 0.30613 -0.11324 6 1PX 0.17309 -0.07688 0.21035 0.05426 -0.24023 7 1PY 0.03298 0.03930 -0.03843 0.17917 -0.02535 8 1PZ -0.02562 0.01295 -0.02818 0.00693 0.04696 9 3 C 1S 0.10634 -0.13116 0.25060 -0.11825 -0.16823 10 1PX 0.10227 0.18909 0.05556 -0.16531 0.15215 11 1PY 0.02835 0.17760 -0.00524 0.29966 -0.06702 12 1PZ -0.02038 -0.02085 0.01312 0.05391 0.00925 13 4 C 1S 0.07502 -0.19259 -0.10575 -0.26799 0.13182 14 1PX -0.17751 0.19066 -0.00864 -0.07118 -0.12295 15 1PY -0.00927 -0.07074 0.25793 -0.23081 -0.11452 16 1PZ 0.01922 -0.03459 0.04511 0.00678 0.06402 17 5 C 1S 0.33603 -0.09256 -0.08856 0.30691 0.14901 18 1PX -0.04540 -0.15110 -0.21889 -0.08493 0.21951 19 1PY 0.00151 -0.07144 0.03889 -0.18312 0.02191 20 1PZ 0.00548 0.01792 0.04259 0.00458 -0.01400 21 6 C 1S 0.12052 0.29014 0.23730 -0.03148 -0.20957 22 1PX 0.12756 -0.13507 -0.03568 0.17063 0.07639 23 1PY -0.17720 0.03269 -0.06977 -0.23155 0.12771 24 1PZ -0.03105 0.02251 0.00310 -0.03957 0.00333 25 7 H 1S 0.13334 0.18661 -0.04036 0.06963 0.15998 26 8 H 1S -0.16779 0.11941 -0.10534 -0.12731 0.17427 27 9 H 1S -0.11050 -0.04154 -0.10839 0.23873 -0.04278 28 10 C 1S 0.29153 0.36320 -0.06655 0.03309 0.18434 29 1PX -0.02705 -0.05427 -0.18801 -0.06238 0.01026 30 1PY 0.03908 0.09589 -0.11728 0.09635 0.10492 31 1PZ -0.01200 -0.00554 0.06664 0.03990 0.07449 32 11 C 1S -0.28833 0.29588 -0.16413 0.06788 -0.25268 33 1PX -0.07016 0.08207 0.14662 0.13993 -0.04735 34 1PY -0.02610 -0.04239 0.14862 -0.09701 0.12676 35 1PZ -0.01162 -0.00771 0.06788 0.01478 0.16556 36 12 H 1S 0.14636 -0.01078 -0.08335 0.23894 0.07130 37 13 H 1S 0.05827 0.18018 0.14743 -0.00925 -0.18251 38 14 H 1S -0.12894 0.14339 -0.08901 0.03767 -0.21497 39 15 S 1S -0.18512 0.04546 0.34120 0.19034 0.32232 40 1PX 0.18254 -0.08129 -0.10873 -0.05146 -0.01340 41 1PY -0.02057 -0.16797 0.10043 0.00266 0.05738 42 1PZ 0.08219 0.00118 -0.04836 -0.03294 0.06958 43 1D 0 -0.00930 0.00113 0.00588 0.00453 -0.00788 44 1D+1 -0.02596 0.01093 0.01334 0.00675 -0.00321 45 1D-1 0.00694 0.02870 -0.01889 -0.00176 -0.00683 46 1D+2 0.02965 0.01239 -0.02473 -0.02131 0.00386 47 1D-2 -0.02508 0.01398 0.00610 0.01105 -0.00904 48 16 O 1S 0.32015 -0.04417 -0.33318 -0.22218 -0.24542 49 1PX -0.00107 -0.02163 -0.08634 -0.06708 -0.14161 50 1PY 0.00768 -0.04566 0.04978 0.01332 0.06847 51 1PZ 0.03349 -0.00191 0.00068 0.00027 0.07157 52 17 O 1S -0.09306 -0.31856 -0.13650 -0.00999 -0.22470 53 1PX -0.11047 -0.15962 0.11939 0.06908 -0.05964 54 1PY 0.15474 0.11193 -0.26608 -0.06890 -0.04908 55 1PZ -0.03291 -0.03054 0.09925 0.04610 0.13782 56 18 H 1S 0.14374 0.19255 -0.08357 0.03393 0.08447 57 19 H 1S -0.11658 0.15771 -0.14285 0.09604 -0.16963 11 12 13 14 15 O O O O O Eigenvalues -- -0.65208 -0.61727 -0.59704 -0.59167 -0.57865 1 1 C 1S -0.06044 0.03654 -0.14071 0.05563 -0.10186 2 1PX 0.30427 -0.01256 0.07419 0.20885 0.18448 3 1PY -0.10699 -0.25497 -0.05143 0.10991 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H 1S 0.00000 0.00000 0.78756 39 15 S 1S 0.00000 0.00000 0.00000 1.84437 40 1PX 0.00000 0.00000 0.00000 0.00000 0.74189 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.77110 42 1PZ 0.00000 1.07620 43 1D 0 0.00000 0.00000 0.06339 44 1D+1 0.00000 0.00000 0.00000 0.07930 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.02895 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.07845 47 1D-2 0.00000 0.10219 48 16 O 1S 0.00000 0.00000 1.88484 49 1PX 0.00000 0.00000 0.00000 1.35582 50 1PY 0.00000 0.00000 0.00000 0.00000 1.66592 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.75345 52 17 O 1S 0.00000 1.87626 53 1PX 0.00000 0.00000 1.37205 54 1PY 0.00000 0.00000 0.00000 1.55085 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.79487 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84100 57 19 H 1S 0.00000 0.80892 Gross orbital populations: 1 1 1 C 1S 1.10508 2 1PX 1.05107 3 1PY 0.98882 4 1PZ 1.01474 5 2 C 1S 1.10542 6 1PX 0.96951 7 1PY 1.06487 8 1PZ 0.99899 9 3 C 1S 1.10505 10 1PX 0.98377 11 1PY 0.98492 12 1PZ 1.04252 13 4 C 1S 1.07991 14 1PX 0.92282 15 1PY 0.94064 16 1PZ 0.96194 17 5 C 1S 1.10975 18 1PX 0.98387 19 1PY 1.07259 20 1PZ 1.03432 21 6 C 1S 1.10553 22 1PX 1.02427 23 1PY 1.00678 24 1PZ 0.97932 25 7 H 1S 0.86888 26 8 H 1S 0.84875 27 9 H 1S 0.85122 28 10 C 1S 1.09236 29 1PX 0.79389 30 1PY 0.98508 31 1PZ 1.13398 32 11 C 1S 1.13263 33 1PX 1.09558 34 1PY 1.17541 35 1PZ 1.21179 36 12 H 1S 0.84425 37 13 H 1S 0.85232 38 14 H 1S 0.78756 39 15 S 1S 1.84437 40 1PX 0.74189 41 1PY 0.77110 42 1PZ 1.07620 43 1D 0 0.06339 44 1D+1 0.07930 45 1D-1 0.02895 46 1D+2 0.07845 47 1D-2 0.10219 48 16 O 1S 1.88484 49 1PX 1.35582 50 1PY 1.66592 51 1PZ 1.75345 52 17 O 1S 1.87626 53 1PX 1.37205 54 1PY 1.55085 55 1PZ 1.79487 56 18 H 1S 0.84100 57 19 H 1S 0.80892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159706 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138797 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.116253 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.905316 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.200538 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.115893 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868878 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848753 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851221 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.005304 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.615410 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844251 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.852317 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.787555 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.785837 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.660034 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.594027 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840996 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.808915 Mulliken charges: 1 1 C -0.159706 2 C -0.138797 3 C -0.116253 4 C 0.094684 5 C -0.200538 6 C -0.115893 7 H 0.131122 8 H 0.151247 9 H 0.148779 10 C -0.005304 11 C -0.615410 12 H 0.155749 13 H 0.147683 14 H 0.212445 15 S 1.214163 16 O -0.660034 17 O -0.594027 18 H 0.159004 19 H 0.191085 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008459 2 C 0.009982 3 C -0.116253 4 C 0.094684 5 C -0.044788 6 C 0.031790 10 C 0.284822 11 C -0.211881 15 S 1.214163 16 O -0.660034 17 O -0.594027 APT charges: 1 1 C -0.248588 2 C -0.126065 3 C -0.118934 4 C 0.210783 5 C -0.256105 6 C -0.121078 7 H 0.098004 8 H 0.194229 9 H 0.173169 10 C 0.116621 11 C -0.838779 12 H 0.183267 13 H 0.185376 14 H 0.219397 15 S 1.563823 16 O -0.806120 17 O -0.780635 18 H 0.132750 19 H 0.218873 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.054358 2 C 0.047104 3 C -0.118934 4 C 0.210783 5 C -0.072837 6 C 0.064298 10 C 0.347376 11 C -0.400509 15 S 1.563823 16 O -0.806120 17 O -0.780635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7083 Y= -0.1243 Z= 1.6182 Tot= 4.9802 N-N= 3.398534944753D+02 E-N=-6.078927868327D+02 KE=-3.431886354728D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.158139 -0.918910 2 O -1.117137 -1.088032 3 O -1.074934 -0.952446 4 O -1.008520 -0.994624 5 O -0.983298 -0.934433 6 O -0.917504 -0.879003 7 O -0.862933 -0.832336 8 O -0.810710 -0.731546 9 O -0.789844 -0.758500 10 O -0.713637 -0.682171 11 O -0.652083 -0.592778 12 O -0.617274 -0.538366 13 O -0.597040 -0.575766 14 O -0.591671 -0.524738 15 O -0.578646 -0.564954 16 O -0.549837 -0.492910 17 O -0.534043 -0.504209 18 O -0.531794 -0.457204 19 O -0.517851 -0.455963 20 O -0.494515 -0.441197 21 O -0.485030 -0.437511 22 O -0.469274 -0.406602 23 O -0.455903 -0.428641 24 O -0.451802 -0.352081 25 O -0.410221 -0.297731 26 O -0.396417 -0.284909 27 O -0.369411 -0.389254 28 O -0.355735 -0.381839 29 O -0.324693 -0.260777 30 V -0.006098 -0.276555 31 V -0.004960 -0.275056 32 V 0.005747 -0.133180 33 V 0.028880 -0.127148 34 V 0.043898 -0.139959 35 V 0.081183 -0.241792 36 V 0.109462 -0.144482 37 V 0.116661 -0.197786 38 V 0.131914 -0.198087 39 V 0.152868 -0.228023 40 V 0.163281 -0.203902 41 V 0.165906 -0.167057 42 V 0.169830 -0.202474 43 V 0.175467 -0.206609 44 V 0.183799 -0.245101 45 V 0.185206 -0.248733 46 V 0.192331 -0.246400 47 V 0.197187 -0.210675 48 V 0.198649 -0.151303 49 V 0.200868 -0.245715 50 V 0.203087 -0.127983 51 V 0.211023 -0.240990 52 V 0.213317 -0.236385 53 V 0.214676 -0.231552 54 V 0.218352 -0.193286 55 V 0.222280 -0.133511 56 V 0.233092 -0.113062 57 V 0.264547 -0.032167 Total kinetic energy from orbitals=-3.431886354728D+01 Exact polarizability: 140.660 -3.820 106.210 -4.322 1.591 36.245 Approx polarizability: 107.070 -6.100 96.422 -6.171 0.868 27.268 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 --- -1.8488 -0.7066 -0.0832 0.2199 1.0000 1.4669 Low frequencies --- 44.7960 95.1859 135.6506 Diagonal vibrational polarizability: 23.8006659 21.9858953 139.3926224 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 -- 44.7960 95.1859 135.6506 Red. masses -- 3.6024 6.5140 2.7405 Frc consts -- 0.0043 0.0348 0.0297 IR Inten -- 8.9466 1.2816 1.3294 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.15 0.04 -0.01 0.15 0.00 0.01 0.06 2 6 0.03 -0.01 0.05 0.06 -0.02 0.21 0.03 -0.01 0.14 3 6 0.01 0.01 -0.08 0.03 -0.01 0.07 0.01 -0.03 0.04 4 6 0.01 0.01 -0.12 0.01 -0.01 -0.05 -0.02 -0.02 0.02 5 6 0.03 0.00 -0.02 -0.01 0.01 -0.19 -0.05 0.00 -0.13 6 6 0.05 -0.02 0.11 0.00 0.01 -0.09 -0.05 0.02 -0.13 7 1 -0.12 0.24 -0.38 0.25 -0.19 0.16 -0.09 0.25 -0.37 8 1 0.06 -0.03 0.26 0.06 -0.01 0.27 0.02 0.02 0.14 9 1 0.03 -0.01 0.08 0.09 -0.03 0.36 0.06 -0.02 0.25 10 6 0.00 0.01 -0.22 0.04 -0.01 0.04 -0.02 -0.02 -0.17 11 6 0.01 0.06 -0.20 0.02 -0.04 0.02 -0.01 -0.06 0.16 12 1 0.03 0.00 -0.05 -0.04 0.02 -0.34 -0.08 0.01 -0.23 13 1 0.06 -0.03 0.19 -0.01 0.02 -0.20 -0.08 0.04 -0.27 14 1 0.05 0.25 -0.18 0.06 -0.11 0.02 0.03 -0.24 0.16 15 16 -0.08 -0.03 0.02 -0.06 0.09 -0.01 0.04 0.02 0.04 16 8 -0.04 -0.01 0.16 0.00 -0.01 0.28 0.00 0.04 -0.11 17 8 0.05 0.04 0.10 -0.05 -0.11 -0.40 0.02 0.02 0.07 18 1 0.07 -0.23 -0.39 -0.13 0.17 0.19 -0.01 -0.30 -0.37 19 1 0.03 0.02 -0.37 0.01 -0.01 0.11 -0.03 -0.02 0.33 4 5 6 A A A Frequencies -- 212.1026 232.3841 291.7463 Red. masses -- 10.1993 2.9927 7.1438 Frc consts -- 0.2703 0.0952 0.3583 IR Inten -- 14.1897 9.4478 4.5814 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.13 0.05 -0.03 0.02 -0.15 -0.16 -0.04 0.09 2 6 0.08 0.03 -0.06 0.02 0.00 0.14 -0.23 0.05 -0.04 3 6 0.04 -0.08 -0.07 0.01 -0.01 0.17 -0.19 0.12 -0.03 4 6 -0.01 -0.09 -0.08 0.01 -0.02 0.15 -0.05 0.14 0.00 5 6 -0.10 0.02 -0.03 0.01 -0.01 0.16 -0.02 0.09 -0.09 6 6 -0.05 0.11 0.08 -0.03 0.02 -0.12 -0.05 -0.02 0.02 7 1 0.04 -0.20 0.14 0.05 0.16 -0.21 0.04 0.01 -0.12 8 1 0.07 0.20 0.12 -0.06 0.04 -0.38 -0.17 -0.13 0.20 9 1 0.18 0.05 -0.11 0.04 -0.01 0.25 -0.30 0.04 -0.10 10 6 0.04 -0.09 0.06 0.00 -0.02 -0.07 -0.05 -0.04 -0.08 11 6 -0.02 -0.18 -0.05 -0.01 0.05 -0.11 0.00 0.19 0.00 12 1 -0.21 0.00 -0.05 0.02 -0.02 0.30 0.03 0.11 -0.20 13 1 -0.08 0.17 0.17 -0.07 0.03 -0.32 0.01 -0.10 0.04 14 1 0.00 -0.20 -0.04 -0.15 0.30 -0.13 0.00 0.45 0.00 15 16 -0.07 -0.17 0.02 -0.01 -0.03 -0.04 0.22 -0.09 0.07 16 8 0.16 0.62 0.00 0.04 0.06 0.05 0.24 -0.01 0.06 17 8 -0.03 -0.17 0.02 0.00 -0.02 -0.04 -0.09 -0.20 -0.06 18 1 0.08 0.04 0.14 -0.07 -0.21 -0.19 0.07 -0.10 -0.13 19 1 -0.10 -0.17 -0.02 0.06 0.00 -0.35 -0.09 0.13 -0.25 7 8 9 A A A Frequencies -- 309.5550 358.0425 412.9517 Red. masses -- 8.1680 3.4651 2.9072 Frc consts -- 0.4611 0.2617 0.2921 IR Inten -- 21.1784 24.3679 18.1024 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.10 -0.04 0.02 0.05 0.01 0.02 -0.04 0.02 2 6 -0.02 0.05 0.05 0.07 -0.02 -0.04 -0.02 0.00 -0.15 3 6 0.02 0.19 0.02 0.02 -0.12 0.00 0.05 0.02 0.23 4 6 0.09 0.19 0.02 -0.04 -0.13 0.01 -0.01 0.02 0.18 5 6 0.24 0.05 0.02 -0.09 -0.07 -0.03 -0.03 -0.01 -0.16 6 6 0.19 -0.08 -0.05 -0.06 0.04 0.02 0.00 -0.05 0.07 7 1 0.22 0.16 -0.09 0.02 -0.16 0.05 0.14 0.19 -0.14 8 1 0.02 -0.21 -0.08 0.05 0.12 0.03 0.02 -0.04 0.00 9 1 -0.15 0.02 0.11 0.14 0.00 -0.10 -0.12 0.02 -0.53 10 6 0.08 0.12 -0.05 0.02 -0.12 0.01 0.07 0.01 0.00 11 6 0.01 0.03 0.06 0.05 0.14 -0.05 -0.05 0.02 0.01 12 1 0.38 0.07 0.05 -0.18 -0.07 -0.07 -0.04 0.03 -0.57 13 1 0.25 -0.16 -0.11 -0.10 0.10 0.05 0.02 -0.06 0.16 14 1 0.14 0.13 0.08 0.12 0.62 -0.03 -0.20 0.09 -0.02 15 16 -0.14 -0.10 0.18 0.02 0.09 0.14 -0.04 -0.01 -0.04 16 8 -0.21 0.07 -0.24 -0.08 0.00 -0.13 -0.01 0.03 0.01 17 8 -0.08 -0.22 -0.11 0.04 -0.05 -0.06 0.08 0.02 -0.02 18 1 0.14 0.10 -0.07 -0.03 -0.07 0.05 -0.04 -0.18 -0.12 19 1 -0.14 -0.02 -0.09 0.23 0.07 -0.48 -0.01 0.00 -0.07 10 11 12 A A A Frequencies -- 434.8968 454.9352 568.5762 Red. masses -- 5.3876 2.5709 6.0135 Frc consts -- 0.6004 0.3135 1.1454 IR Inten -- 2.4192 2.1453 1.2080 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.14 -0.05 0.06 0.00 0.19 0.32 -0.01 -0.10 2 6 0.04 0.08 -0.03 0.01 0.03 -0.12 0.11 0.23 0.05 3 6 -0.02 -0.11 0.15 0.00 -0.01 -0.08 -0.04 0.03 -0.08 4 6 0.15 -0.08 0.01 0.04 -0.03 0.17 -0.23 -0.01 0.04 5 6 0.09 0.03 -0.09 0.03 -0.02 0.07 -0.02 -0.30 -0.06 6 6 0.15 0.15 0.07 0.01 0.03 -0.18 0.13 -0.08 0.02 7 1 -0.25 0.22 -0.14 -0.08 -0.07 0.07 -0.10 -0.04 0.04 8 1 0.00 0.11 -0.17 0.11 -0.02 0.55 0.26 -0.08 -0.16 9 1 0.14 0.11 -0.19 -0.01 0.04 -0.31 0.08 0.20 0.23 10 6 -0.24 0.02 0.01 -0.04 0.03 0.00 -0.06 0.01 -0.01 11 6 0.15 -0.09 -0.04 0.01 0.00 0.00 -0.20 0.14 0.10 12 1 -0.06 0.02 -0.27 0.02 -0.02 0.11 0.05 -0.27 -0.10 13 1 0.16 0.14 0.20 -0.06 0.07 -0.56 -0.03 0.15 0.18 14 1 0.18 -0.04 -0.04 -0.12 0.15 -0.03 -0.31 0.20 0.07 15 16 0.02 -0.01 0.00 -0.01 -0.02 -0.02 0.03 -0.02 -0.03 16 8 0.00 -0.08 0.00 0.00 -0.01 0.01 0.05 0.00 0.03 17 8 -0.31 -0.03 0.03 -0.05 0.02 0.01 -0.10 -0.01 0.02 18 1 -0.33 -0.17 -0.13 0.00 0.13 0.06 -0.01 0.09 0.03 19 1 0.17 -0.10 -0.09 0.08 -0.03 -0.16 -0.18 0.13 0.05 13 14 15 A A A Frequencies -- 586.9732 644.5518 681.9794 Red. masses -- 5.6677 3.4067 6.3947 Frc consts -- 1.1505 0.8339 1.7523 IR Inten -- 11.7654 21.8381 77.1311 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.05 -0.09 0.04 -0.06 0.01 -0.03 -0.05 2 6 0.18 -0.20 0.00 -0.04 0.00 0.09 0.06 -0.06 0.04 3 6 0.21 0.04 -0.08 -0.07 -0.02 -0.19 0.03 0.05 -0.19 4 6 -0.01 -0.01 0.04 0.07 -0.03 0.22 0.07 0.01 0.21 5 6 -0.14 0.08 -0.01 0.03 0.01 -0.09 -0.01 0.10 -0.04 6 6 -0.21 -0.09 0.06 0.07 0.05 0.07 -0.05 -0.03 0.05 7 1 -0.06 0.30 -0.02 -0.13 -0.33 0.17 0.05 -0.09 0.06 8 1 0.14 0.18 -0.11 -0.13 -0.01 -0.21 0.03 0.06 -0.14 9 1 0.12 -0.20 0.09 0.04 -0.01 0.37 0.06 -0.08 0.28 10 6 -0.02 0.34 -0.04 -0.02 -0.04 -0.07 0.06 -0.02 0.00 11 6 -0.01 -0.02 0.02 0.06 0.00 0.09 -0.01 -0.03 -0.04 12 1 -0.12 0.08 -0.10 -0.06 0.03 -0.42 -0.02 0.12 -0.38 13 1 -0.21 -0.07 0.13 0.12 -0.01 0.17 -0.01 -0.07 0.08 14 1 -0.02 0.26 0.02 -0.12 0.24 0.03 -0.25 0.03 -0.08 15 16 0.05 -0.08 0.05 -0.03 -0.08 0.00 -0.01 0.18 -0.11 16 8 0.05 -0.03 0.00 -0.01 0.01 0.00 -0.03 0.00 0.02 17 8 -0.16 0.08 -0.06 0.07 0.14 -0.05 -0.09 -0.35 0.22 18 1 -0.03 0.39 0.01 -0.01 0.27 0.16 0.50 0.05 -0.01 19 1 -0.01 -0.07 -0.24 0.14 -0.06 -0.19 0.16 0.00 -0.07 16 17 18 A A A Frequencies -- 769.0666 796.7589 825.9805 Red. masses -- 4.4083 1.2858 4.8541 Frc consts -- 1.5362 0.4809 1.9512 IR Inten -- 23.9072 52.4924 14.9657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.03 -0.01 0.05 0.25 -0.10 -0.08 2 6 0.06 -0.10 -0.05 0.02 -0.01 0.05 0.04 0.15 -0.02 3 6 0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.05 -0.01 0.00 4 6 0.01 0.00 -0.05 0.00 0.01 -0.03 0.09 0.10 0.06 5 6 0.00 0.04 -0.02 0.00 0.01 0.05 -0.05 0.26 0.02 6 6 -0.03 0.02 -0.03 -0.01 -0.02 0.06 -0.19 -0.17 0.00 7 1 0.00 0.05 -0.05 -0.05 -0.13 0.06 -0.17 -0.27 0.05 8 1 0.07 0.10 0.29 -0.05 0.06 -0.54 0.31 -0.01 0.22 9 1 0.15 -0.10 0.14 -0.03 0.02 -0.38 -0.02 0.11 0.22 10 6 0.00 -0.05 0.03 -0.01 -0.03 -0.03 -0.10 -0.24 0.00 11 6 0.17 0.34 0.23 0.03 0.08 -0.01 0.06 -0.02 -0.06 12 1 0.04 0.01 0.34 -0.05 0.04 -0.36 0.18 0.27 0.02 13 1 0.04 -0.02 0.29 -0.10 0.03 -0.52 -0.15 -0.15 0.23 14 1 0.12 0.17 0.16 0.08 -0.15 0.00 0.05 -0.17 -0.06 15 16 -0.08 -0.08 -0.11 -0.01 -0.02 0.00 0.00 -0.01 0.02 16 8 -0.02 0.01 0.02 0.00 0.00 0.00 -0.02 0.00 -0.01 17 8 -0.04 -0.05 0.03 -0.01 0.00 0.00 -0.01 0.07 -0.02 18 1 -0.05 -0.16 -0.05 0.01 0.08 0.05 -0.26 -0.20 0.03 19 1 0.25 0.33 0.33 0.00 0.12 0.23 -0.04 0.00 0.06 19 20 21 A A A Frequencies -- 860.6191 867.5362 897.2855 Red. masses -- 3.2040 1.7668 1.3845 Frc consts -- 1.3982 0.7835 0.6568 IR Inten -- 29.6474 65.1479 18.6065 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.01 0.02 -0.01 0.04 0.00 0.00 -0.03 2 6 -0.08 0.20 0.04 0.03 -0.04 0.03 -0.01 0.00 -0.09 3 6 -0.09 0.07 0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 4 6 0.01 -0.09 -0.04 0.00 0.04 -0.07 -0.01 0.01 -0.05 5 6 -0.07 -0.07 0.00 0.03 0.08 -0.04 0.02 0.01 0.09 6 6 -0.12 -0.07 0.02 0.03 0.00 0.00 0.02 0.00 0.06 7 1 0.14 0.17 -0.05 -0.05 -0.09 0.02 0.02 0.20 -0.11 8 1 -0.03 -0.10 -0.18 -0.02 0.03 -0.30 0.03 -0.01 0.16 9 1 -0.25 0.17 -0.07 0.00 -0.01 -0.30 0.09 -0.04 0.53 10 6 0.05 0.12 0.01 -0.02 -0.07 0.00 0.01 -0.01 0.07 11 6 0.23 -0.10 0.08 -0.08 -0.08 0.15 -0.01 -0.02 0.05 12 1 -0.13 -0.09 0.09 0.12 0.06 0.25 -0.06 0.05 -0.51 13 1 -0.21 0.04 -0.06 0.06 -0.05 -0.08 -0.05 0.02 -0.43 14 1 0.41 0.23 0.11 0.05 0.53 0.16 0.11 0.17 0.07 15 16 -0.03 0.00 -0.05 0.00 0.02 -0.04 0.00 0.00 -0.01 16 8 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.04 -0.03 0.02 0.00 0.01 0.02 0.00 0.01 -0.01 18 1 0.16 0.07 -0.02 -0.05 -0.05 0.01 -0.07 -0.23 -0.10 19 1 0.40 -0.16 -0.30 -0.19 -0.21 -0.50 -0.08 -0.06 -0.14 22 23 24 A A A Frequencies -- 939.3390 968.6439 984.8984 Red. masses -- 1.6338 1.6775 1.6850 Frc consts -- 0.8493 0.9274 0.9630 IR Inten -- 0.5484 9.4299 0.0327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.09 0.00 0.00 0.03 -0.02 0.01 -0.15 2 6 0.00 0.00 0.03 -0.02 0.01 -0.12 0.02 -0.01 0.10 3 6 0.02 -0.01 0.10 0.02 -0.01 0.11 -0.01 0.00 -0.04 4 6 -0.01 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.01 -0.01 0.10 -0.01 0.01 -0.10 -0.01 0.01 -0.07 6 6 0.00 0.00 -0.03 0.01 -0.01 0.10 0.02 -0.01 0.14 7 1 0.00 -0.37 0.19 0.03 -0.29 0.15 -0.02 0.08 -0.04 8 1 0.07 -0.04 0.49 -0.02 0.00 -0.11 0.09 -0.04 0.58 9 1 -0.03 0.01 -0.17 0.07 -0.03 0.52 -0.06 0.03 -0.40 10 6 -0.02 0.01 -0.14 -0.01 0.01 -0.12 0.00 0.00 0.03 11 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 -0.06 0.03 -0.44 0.06 -0.03 0.44 0.04 -0.02 0.27 13 1 0.02 0.00 0.13 -0.07 0.03 -0.45 -0.08 0.03 -0.56 14 1 0.21 0.10 0.07 -0.05 -0.03 -0.02 -0.08 -0.01 -0.02 15 16 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.02 0.04 0.00 -0.01 0.03 0.00 0.00 -0.01 18 1 0.07 0.40 0.18 0.02 0.33 0.15 0.00 -0.09 -0.04 19 1 -0.11 -0.04 -0.08 0.03 0.01 0.01 0.05 0.01 0.01 25 26 27 A A A Frequencies -- 1038.3509 1071.4738 1082.2604 Red. masses -- 1.3721 15.7884 2.5015 Frc consts -- 0.8716 10.6795 1.7263 IR Inten -- 3.9795 243.8367 22.7382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.03 0.06 0.01 0.01 0.15 0.01 2 6 -0.04 -0.02 0.01 -0.07 0.03 0.01 -0.13 0.00 0.02 3 6 0.03 -0.04 -0.03 0.06 -0.01 -0.01 0.10 -0.11 -0.01 4 6 0.04 0.06 0.08 0.04 0.04 -0.04 0.06 0.14 -0.05 5 6 -0.06 -0.05 -0.03 -0.06 -0.06 0.01 -0.12 -0.03 0.03 6 6 0.02 -0.04 0.00 0.00 -0.06 -0.01 0.05 -0.14 -0.02 7 1 -0.03 0.02 -0.01 0.09 -0.01 -0.03 -0.09 0.00 0.02 8 1 -0.03 -0.03 0.00 -0.11 -0.14 0.01 -0.14 -0.24 0.01 9 1 0.10 0.00 0.01 0.07 0.05 -0.02 0.34 0.08 -0.05 10 6 0.00 0.01 0.01 0.17 -0.05 -0.02 -0.02 0.04 0.00 11 6 0.02 0.03 -0.04 0.06 -0.02 0.01 0.03 -0.02 0.04 12 1 0.06 -0.04 0.11 0.06 -0.04 -0.04 0.40 0.06 -0.11 13 1 -0.11 0.12 0.01 -0.13 0.10 0.02 -0.19 0.17 0.03 14 1 0.70 -0.06 0.13 -0.25 0.07 -0.05 -0.52 0.06 -0.11 15 16 0.00 0.01 -0.01 0.36 -0.10 -0.10 -0.02 0.01 0.01 16 8 0.00 0.00 0.00 -0.72 0.20 0.21 0.04 -0.01 -0.01 17 8 0.00 -0.01 0.00 -0.12 0.04 0.02 0.02 -0.03 0.00 18 1 0.00 -0.04 -0.02 0.02 -0.02 -0.01 -0.05 0.00 -0.01 19 1 -0.63 -0.04 -0.04 0.03 0.00 0.01 0.35 0.00 -0.05 28 29 30 A A A Frequencies -- 1132.7635 1151.2859 1153.8458 Red. masses -- 4.9464 1.2002 1.3769 Frc consts -- 3.7395 0.9373 1.0801 IR Inten -- 22.5682 0.1859 10.6621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.02 -0.05 0.03 0.01 0.07 -0.03 -0.01 2 6 0.02 0.00 -0.01 0.02 0.00 0.00 -0.03 -0.09 0.00 3 6 0.08 0.13 0.03 -0.02 0.04 -0.03 0.02 0.05 -0.02 4 6 -0.07 0.08 0.01 -0.02 0.02 0.01 0.01 0.05 0.00 5 6 0.02 -0.12 -0.01 0.04 -0.06 -0.01 -0.04 -0.01 0.01 6 6 -0.04 -0.02 0.00 -0.04 -0.03 0.00 0.05 0.06 0.00 7 1 -0.27 -0.12 -0.01 0.54 -0.03 -0.01 0.24 -0.05 0.00 8 1 -0.01 0.25 0.02 0.12 0.42 0.01 0.00 -0.18 -0.01 9 1 -0.02 0.00 0.02 0.12 0.02 -0.04 -0.50 -0.16 0.05 10 6 0.30 -0.23 -0.03 -0.02 -0.01 -0.02 0.00 -0.04 -0.01 11 6 0.08 -0.06 -0.01 0.02 -0.02 0.00 0.03 -0.01 0.01 12 1 0.35 -0.06 -0.05 0.36 -0.01 -0.06 -0.25 -0.03 0.02 13 1 -0.08 0.04 0.01 -0.01 -0.06 0.00 -0.33 0.55 0.09 14 1 0.04 -0.10 -0.02 0.04 -0.03 0.00 -0.08 -0.06 -0.03 15 16 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.08 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 17 8 -0.26 0.15 0.00 0.01 -0.01 0.03 -0.01 0.01 0.02 18 1 0.56 -0.09 -0.06 -0.58 -0.01 0.07 -0.31 -0.03 0.04 19 1 0.18 -0.07 -0.13 0.06 -0.02 -0.03 0.05 -0.03 -0.08 31 32 33 A A A Frequencies -- 1164.0375 1195.4128 1236.2014 Red. masses -- 1.4111 1.1675 1.1920 Frc consts -- 1.1265 0.9830 1.0733 IR Inten -- 20.7065 58.4169 35.0258 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.04 0.00 2 6 0.00 -0.06 -0.01 0.00 -0.01 0.00 -0.05 0.00 0.01 3 6 -0.04 0.04 0.03 0.02 0.01 0.00 0.03 -0.02 -0.01 4 6 0.00 0.04 0.00 -0.03 0.00 0.02 0.04 0.03 -0.01 5 6 0.04 -0.05 -0.01 -0.01 0.02 0.00 -0.04 -0.02 0.01 6 6 -0.02 0.01 0.00 0.02 0.01 0.00 0.03 -0.04 -0.01 7 1 -0.42 -0.01 0.03 -0.02 0.00 -0.01 -0.05 0.01 -0.02 8 1 0.23 0.56 0.00 -0.04 -0.12 0.00 0.18 0.44 0.00 9 1 -0.20 -0.08 0.04 -0.06 -0.02 0.01 -0.33 -0.04 0.04 10 6 -0.11 0.01 0.03 -0.01 -0.01 0.00 0.02 -0.01 0.00 11 6 0.02 -0.02 0.00 -0.07 -0.06 -0.05 0.04 -0.03 -0.01 12 1 0.32 0.00 -0.05 0.21 0.04 0.00 -0.39 -0.08 0.05 13 1 -0.22 0.27 0.05 -0.04 0.08 0.02 0.23 -0.29 -0.05 14 1 -0.03 -0.03 -0.01 0.41 0.50 0.10 -0.21 0.38 -0.05 15 16 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 16 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.07 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.37 -0.02 -0.06 -0.02 0.00 0.01 -0.07 0.02 0.03 19 1 0.06 -0.02 -0.05 0.43 0.14 0.53 -0.23 0.04 0.31 34 35 36 A A A Frequencies -- 1241.7635 1245.5087 1276.5291 Red. masses -- 1.2088 1.1469 1.2454 Frc consts -- 1.0982 1.0483 1.1957 IR Inten -- 38.1209 7.2802 5.4095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.01 0.02 0.00 0.02 -0.02 0.00 2 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.04 -0.05 0.00 3 6 -0.06 -0.02 0.01 0.03 0.00 -0.01 -0.04 0.04 0.01 4 6 0.05 -0.04 -0.02 -0.01 0.01 0.01 0.01 0.07 0.00 5 6 0.06 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 6 6 -0.04 0.00 0.01 0.01 0.00 0.00 0.03 -0.03 -0.01 7 1 0.17 0.23 -0.18 -0.05 0.52 -0.42 0.33 0.00 -0.01 8 1 -0.03 -0.07 0.00 0.01 0.02 0.00 0.11 0.20 0.00 9 1 0.27 0.05 -0.04 -0.11 -0.02 0.02 0.56 0.05 -0.08 10 6 0.02 -0.02 0.00 -0.03 -0.09 0.01 -0.05 -0.03 0.00 11 6 0.03 -0.01 -0.01 -0.02 0.01 0.01 -0.03 -0.02 0.00 12 1 0.11 0.01 -0.02 0.01 0.01 0.00 -0.54 -0.08 0.08 13 1 -0.30 0.34 0.06 0.11 -0.12 -0.02 -0.04 0.06 0.01 14 1 -0.29 0.34 -0.07 0.10 -0.16 0.02 0.12 -0.03 0.03 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.01 0.02 0.00 18 1 0.14 0.23 0.15 0.00 0.51 0.40 0.30 -0.01 -0.04 19 1 -0.43 0.02 0.29 0.15 -0.01 -0.13 0.27 0.01 -0.03 37 38 39 A A A Frequencies -- 1283.3543 1307.0128 1350.5671 Red. masses -- 2.9039 1.2627 4.1261 Frc consts -- 2.8179 1.2709 4.4342 IR Inten -- 79.2447 7.6188 1.3634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.01 0.02 0.04 0.00 -0.16 0.06 0.03 2 6 0.11 0.00 -0.02 0.01 -0.01 0.00 0.07 0.16 0.00 3 6 0.11 0.19 0.00 0.03 -0.01 -0.01 0.20 0.04 -0.03 4 6 -0.11 0.10 0.02 -0.03 -0.02 0.00 0.24 -0.04 -0.04 5 6 0.00 -0.09 0.00 -0.06 0.00 0.01 0.15 -0.08 -0.03 6 6 -0.05 0.03 0.01 0.01 0.03 0.00 -0.12 -0.13 0.01 7 1 -0.33 -0.06 0.03 0.64 -0.04 0.01 0.17 -0.08 0.04 8 1 -0.25 -0.49 0.00 -0.05 -0.14 0.00 -0.21 -0.08 0.03 9 1 0.32 0.04 -0.05 -0.27 -0.06 0.04 -0.45 0.07 0.07 10 6 -0.16 -0.07 0.02 -0.10 -0.02 0.01 -0.12 -0.06 0.01 11 6 0.17 -0.07 -0.03 0.04 0.00 0.00 -0.18 0.07 0.03 12 1 -0.22 -0.11 0.02 0.28 0.05 -0.04 -0.41 -0.16 0.05 13 1 0.11 -0.19 -0.03 0.17 -0.18 -0.04 -0.35 0.18 0.06 14 1 -0.19 0.20 -0.08 -0.07 0.02 -0.02 0.04 -0.03 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.06 -0.04 -0.01 -0.01 0.04 -0.01 0.00 0.01 -0.01 18 1 -0.21 -0.05 0.02 0.54 -0.05 -0.12 0.15 -0.08 -0.06 19 1 -0.21 -0.03 0.15 -0.12 -0.01 0.02 0.13 0.06 -0.02 40 41 42 A A A Frequencies -- 1481.8654 1533.9915 1642.2534 Red. masses -- 4.7799 4.9641 10.2765 Frc consts -- 6.1842 6.8824 16.3296 IR Inten -- 19.5881 39.3837 7.4968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.20 0.01 0.07 -0.19 -0.02 0.09 0.41 0.01 2 6 -0.07 0.17 0.02 -0.21 0.01 0.03 -0.05 -0.19 -0.01 3 6 0.26 -0.02 -0.04 0.14 0.21 -0.01 -0.11 0.45 0.05 4 6 -0.23 -0.13 0.03 0.26 -0.15 -0.05 -0.02 -0.47 -0.03 5 6 -0.03 0.18 0.02 -0.19 -0.10 0.02 -0.03 0.18 0.01 6 6 0.22 -0.08 -0.04 -0.03 0.23 0.02 0.16 -0.35 -0.05 7 1 0.07 -0.02 0.03 -0.11 -0.07 0.05 -0.17 -0.06 0.07 8 1 0.15 0.54 0.01 0.16 0.13 -0.02 -0.06 -0.08 0.00 9 1 0.12 0.17 -0.01 0.47 0.11 -0.06 0.10 -0.07 -0.02 10 6 -0.07 -0.01 0.01 -0.03 -0.05 0.00 -0.01 -0.04 0.00 11 6 0.08 0.00 -0.01 -0.09 0.05 0.02 -0.01 0.04 0.00 12 1 -0.01 0.15 0.01 0.48 0.01 -0.07 0.05 0.09 0.00 13 1 -0.22 0.44 0.06 0.22 -0.15 -0.04 -0.09 0.04 0.02 14 1 0.00 -0.04 -0.01 -0.07 0.02 -0.01 -0.05 -0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.04 -0.03 -0.04 -0.10 -0.06 -0.02 -0.14 -0.04 -0.02 19 1 -0.13 -0.01 0.00 -0.10 0.02 0.03 -0.21 -0.02 0.04 43 44 45 A A A Frequencies -- 1646.6476 2644.3115 2659.3688 Red. masses -- 10.8831 1.0839 1.0842 Frc consts -- 17.3862 4.4656 4.5176 IR Inten -- 12.9229 46.7899 124.6932 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.48 -0.09 0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.09 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.10 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.50 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.32 0.13 0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 0.00 0.02 0.01 0.47 0.58 0.00 0.02 0.02 8 1 0.06 -0.13 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.15 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 -0.01 -0.01 -0.08 0.00 0.00 0.00 11 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 0.05 -0.07 12 1 -0.15 -0.06 0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 1 -0.01 -0.15 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.03 0.03 0.01 0.00 -0.03 -0.19 0.00 0.78 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.01 -0.03 0.08 -0.41 0.51 0.00 -0.01 0.01 19 1 -0.05 0.00 -0.01 0.00 0.01 0.00 0.06 -0.58 0.11 46 47 48 A A A Frequencies -- 2708.0386 2740.4306 2746.5234 Red. masses -- 1.0445 1.0507 1.0694 Frc consts -- 4.5128 4.6491 4.7527 IR Inten -- 56.7406 89.0394 31.1146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 7 1 0.01 0.38 0.54 0.00 -0.01 -0.02 0.00 0.01 0.02 8 1 0.00 0.00 0.00 -0.05 0.02 0.01 0.47 -0.19 -0.08 9 1 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.09 0.60 0.05 10 6 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.05 -0.03 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 0.03 -0.21 -0.02 -0.04 0.33 0.03 13 1 0.01 0.01 0.00 0.04 0.03 0.00 -0.38 -0.30 0.04 14 1 0.00 0.00 0.01 -0.13 -0.04 0.57 -0.02 0.00 0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.42 -0.61 0.00 -0.02 0.02 0.00 0.01 -0.02 19 1 0.00 0.03 -0.01 -0.06 0.75 -0.19 -0.01 0.11 -0.03 49 50 51 A A A Frequencies -- 2751.1563 2756.4009 2766.0225 Red. masses -- 1.0700 1.0716 1.0791 Frc consts -- 4.7714 4.7969 4.8643 IR Inten -- 47.0665 226.9103 145.2935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 2 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 -0.04 -0.03 0.00 -0.01 -0.02 0.00 -0.03 -0.03 0.00 7 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 8 1 0.11 -0.05 -0.02 -0.54 0.22 0.09 0.55 -0.22 -0.10 9 1 -0.09 0.63 0.05 -0.04 0.31 0.03 0.05 -0.34 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 0.05 -0.41 -0.04 -0.09 0.68 0.06 -0.06 0.44 0.04 13 1 0.49 0.39 -0.05 0.21 0.16 -0.02 0.43 0.34 -0.04 14 1 0.01 0.00 -0.06 -0.01 0.00 0.05 -0.01 0.00 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.02 19 1 0.01 -0.09 0.02 -0.01 0.09 -0.02 -0.01 0.08 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 755.710502612.384433228.18636 X 0.99998 0.00051 -0.00604 Y -0.00043 0.99991 0.01343 Z 0.00605 -0.01342 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11461 0.03316 0.02683 Rotational constants (GHZ): 2.38814 0.69084 0.55906 Zero-point vibrational energy 355182.2 (Joules/Mol) 84.89059 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.45 136.95 195.17 305.17 334.35 (Kelvin) 419.76 445.38 515.14 594.14 625.72 654.55 818.05 844.52 927.37 981.22 1106.51 1146.36 1188.40 1238.24 1248.19 1290.99 1351.50 1393.66 1417.05 1493.95 1541.61 1557.13 1629.79 1656.44 1660.12 1674.79 1719.93 1778.62 1786.62 1792.01 1836.64 1846.46 1880.50 1943.16 2132.07 2207.07 2362.83 2369.16 3804.57 3826.23 3896.26 3942.86 3951.63 3958.30 3965.84 3979.68 Zero-point correction= 0.135282 (Hartree/Particle) Thermal correction to Energy= 0.144885 Thermal correction to Enthalpy= 0.145829 Thermal correction to Gibbs Free Energy= 0.099669 Sum of electronic and zero-point Energies= 0.063057 Sum of electronic and thermal Energies= 0.072660 Sum of electronic and thermal Enthalpies= 0.073604 Sum of electronic and thermal Free Energies= 0.027444 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.917 36.776 97.151 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.234 Vibrational 89.139 30.815 25.652 Vibration 1 0.595 1.979 5.035 Vibration 2 0.603 1.953 3.551 Vibration 3 0.613 1.918 2.864 Vibration 4 0.643 1.822 2.026 Vibration 5 0.653 1.791 1.860 Vibration 6 0.687 1.689 1.464 Vibration 7 0.699 1.656 1.365 Vibration 8 0.733 1.559 1.131 Vibration 9 0.777 1.442 0.916 Vibration 10 0.795 1.394 0.843 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.142999D-45 -45.844666 -105.561244 Total V=0 0.240158D+17 16.380496 37.717486 Vib (Bot) 0.184841D-59 -59.733202 -137.540780 Vib (Bot) 1 0.461697D+01 0.664357 1.529739 Vib (Bot) 2 0.215803D+01 0.334058 0.769197 Vib (Bot) 3 0.150070D+01 0.176293 0.405931 Vib (Bot) 4 0.935624D+00 -0.028899 -0.066542 Vib (Bot) 5 0.846668D+00 -0.072287 -0.166447 Vib (Bot) 6 0.654853D+00 -0.183856 -0.423345 Vib (Bot) 7 0.611012D+00 -0.213950 -0.492639 Vib (Bot) 8 0.512590D+00 -0.290230 -0.668278 Vib (Bot) 9 0.427485D+00 -0.369079 -0.849836 Vib (Bot) 10 0.399109D+00 -0.398909 -0.918521 Vib (Bot) 11 0.375435D+00 -0.425465 -0.979670 Vib (Bot) 12 0.271066D+00 -0.566925 -1.305392 Vib (Bot) 13 0.257791D+00 -0.588732 -1.355604 Vib (V=0) 0.310427D+03 2.491960 5.737950 Vib (V=0) 1 0.514397D+01 0.711298 1.637825 Vib (V=0) 2 0.271520D+01 0.433801 0.998865 Vib (V=0) 3 0.208180D+01 0.318439 0.733234 Vib (V=0) 4 0.156084D+01 0.193360 0.445227 Vib (V=0) 5 0.148328D+01 0.171224 0.394258 Vib (V=0) 6 0.132391D+01 0.121859 0.280591 Vib (V=0) 7 0.128952D+01 0.110427 0.254267 Vib (V=0) 8 0.121606D+01 0.084957 0.195620 Vib (V=0) 9 0.115783D+01 0.063646 0.146550 Vib (V=0) 10 0.113976D+01 0.056812 0.130814 Vib (V=0) 11 0.112526D+01 0.051253 0.118015 Vib (V=0) 12 0.106875D+01 0.028876 0.066490 Vib (V=0) 13 0.106254D+01 0.026347 0.060667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.903695D+06 5.956022 13.714247 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016885 -0.000040322 0.000003096 2 6 0.000038226 0.000002312 -0.000008014 3 6 -0.000023249 0.000006293 0.000004912 4 6 -0.000027109 -0.000028167 0.000009462 5 6 0.000046325 0.000011440 -0.000008246 6 6 -0.000028235 0.000035350 0.000007166 7 1 -0.000013218 0.000001002 0.000004940 8 1 0.000004946 0.000006730 -0.000000468 9 1 -0.000006583 0.000001282 0.000003652 10 6 0.000035182 0.000006340 -0.000002222 11 6 0.000011919 -0.000000874 0.000007513 12 1 -0.000007915 -0.000002422 0.000000757 13 1 0.000007439 -0.000005003 -0.000002584 14 1 0.000008343 0.000004277 -0.000002346 15 16 -0.000035955 0.000015556 0.000014084 16 8 0.000017661 -0.000002167 -0.000012303 17 8 -0.000003287 -0.000008279 -0.000016249 18 1 0.000001233 0.000000074 0.000001465 19 1 -0.000008835 -0.000003422 -0.000004614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046325 RMS 0.000016133 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025410 RMS 0.000007112 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 --- 0.00055 0.00395 0.00745 0.01154 0.01232 Eigenvalues --- 0.01715 0.01760 0.02306 0.02672 0.02776 Eigenvalues --- 0.02993 0.03346 0.03803 0.04162 0.04474 Eigenvalues --- 0.05361 0.06595 0.07952 0.08959 0.09073 Eigenvalues --- 0.09404 0.10894 0.10930 0.11102 0.11251 Eigenvalues --- 0.13942 0.14940 0.15149 0.15734 0.16106 Eigenvalues --- 0.16510 0.18842 0.20638 0.24319 0.24993 Eigenvalues --- 0.25208 0.25309 0.26328 0.26467 0.27454 Eigenvalues --- 0.28035 0.28112 0.35418 0.38017 0.41025 Eigenvalues --- 0.48801 0.49673 0.52471 0.53046 0.53870 Eigenvalues --- 0.68765 Angle between quadratic step and forces= 77.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046991 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63428 0.00002 0.00000 0.00013 0.00013 2.63442 R2 2.64600 -0.00002 0.00000 -0.00015 -0.00015 2.64585 R3 2.05729 0.00000 0.00000 -0.00001 -0.00001 2.05728 R4 2.65662 -0.00002 0.00000 -0.00013 -0.00013 2.65649 R5 2.05991 0.00000 0.00000 0.00001 0.00001 2.05992 R6 2.65773 0.00001 0.00000 0.00012 0.00012 2.65785 R7 2.84820 0.00001 0.00000 0.00010 0.00010 2.84830 R8 2.65908 -0.00003 0.00000 -0.00015 -0.00015 2.65894 R9 2.80764 0.00000 0.00000 0.00005 0.00005 2.80770 R10 2.63378 0.00002 0.00000 0.00014 0.00014 2.63392 R11 2.05816 0.00000 0.00000 0.00001 0.00001 2.05817 R12 2.05834 0.00000 0.00000 -0.00001 -0.00001 2.05833 R13 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 R14 2.68920 -0.00001 0.00000 -0.00005 -0.00005 2.68915 R15 2.10625 0.00000 0.00000 -0.00002 -0.00002 2.10623 R16 2.10057 0.00000 0.00000 0.00004 0.00004 2.10061 R17 3.44753 0.00000 0.00000 -0.00005 -0.00005 3.44748 R18 2.08608 0.00000 0.00000 -0.00001 -0.00001 2.08607 R19 2.76249 0.00002 0.00000 0.00005 0.00005 2.76255 R20 3.26466 0.00000 0.00000 0.00013 0.00013 3.26479 A1 2.09165 0.00000 0.00000 -0.00001 -0.00001 2.09163 A2 2.09632 -0.00001 0.00000 -0.00012 -0.00012 2.09620 A3 2.09522 0.00001 0.00000 0.00014 0.00014 2.09535 A4 2.10720 0.00000 0.00000 0.00002 0.00002 2.10722 A5 2.08603 -0.00001 0.00000 -0.00012 -0.00012 2.08591 A6 2.08996 0.00001 0.00000 0.00010 0.00010 2.09006 A7 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A8 2.04118 0.00000 0.00000 0.00001 0.00001 2.04119 A9 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A10 2.08630 0.00000 0.00000 -0.00002 -0.00002 2.08628 A11 2.11335 -0.00001 0.00000 0.00001 0.00001 2.11336 A12 2.08352 0.00001 0.00000 0.00001 0.00001 2.08353 A13 2.10420 0.00000 0.00000 0.00003 0.00003 2.10422 A14 2.08841 0.00001 0.00000 0.00011 0.00011 2.08853 A15 2.09055 -0.00001 0.00000 -0.00014 -0.00014 2.09041 A16 2.09352 0.00000 0.00000 -0.00001 -0.00001 2.09351 A17 2.09425 0.00001 0.00000 0.00014 0.00014 2.09440 A18 2.09541 -0.00001 0.00000 -0.00013 -0.00013 2.09528 A19 1.93393 -0.00001 0.00000 -0.00014 -0.00014 1.93378 A20 2.03650 0.00000 0.00000 -0.00022 -0.00022 2.03628 A21 1.93086 0.00000 0.00000 0.00006 0.00006 1.93092 A22 1.87053 0.00001 0.00000 0.00037 0.00037 1.87090 A23 1.89830 0.00000 0.00000 -0.00001 -0.00001 1.89829 A24 1.78468 0.00000 0.00000 -0.00004 -0.00004 1.78464 A25 1.93133 0.00001 0.00000 0.00000 0.00000 1.93133 A26 1.87106 0.00000 0.00000 -0.00001 -0.00001 1.87104 A27 1.98052 -0.00001 0.00000 -0.00006 -0.00006 1.98046 A28 1.92672 -0.00001 0.00000 -0.00017 -0.00017 1.92655 A29 1.83054 0.00000 0.00000 0.00001 0.00001 1.83055 A30 1.92440 0.00001 0.00000 0.00023 0.00023 1.92464 A31 1.88211 -0.00001 0.00000 0.00002 0.00002 1.88212 A32 1.64983 0.00001 0.00000 -0.00027 -0.00027 1.64956 A33 1.82097 -0.00001 0.00000 -0.00006 -0.00006 1.82091 A34 1.99360 -0.00001 0.00000 -0.00053 -0.00053 1.99307 D1 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D2 3.14028 0.00000 0.00000 0.00004 0.00004 3.14031 D3 -3.13864 0.00000 0.00000 -0.00001 -0.00001 -3.13864 D4 -0.00015 0.00000 0.00000 0.00003 0.00003 -0.00012 D5 -0.00036 0.00000 0.00000 0.00003 0.00003 -0.00033 D6 -3.14071 0.00000 0.00000 0.00005 0.00005 -3.14065 D7 3.14007 0.00000 0.00000 0.00003 0.00003 3.14011 D8 -0.00028 0.00000 0.00000 0.00006 0.00006 -0.00022 D9 0.00037 0.00000 0.00000 -0.00005 -0.00005 0.00032 D10 3.13963 0.00000 0.00000 0.00011 0.00011 3.13974 D11 -3.13811 0.00000 0.00000 -0.00009 -0.00009 -3.13820 D12 0.00115 0.00000 0.00000 0.00007 0.00007 0.00122 D13 -0.00392 0.00000 0.00000 0.00008 0.00008 -0.00384 D14 3.13250 0.00000 0.00000 0.00006 0.00006 3.13256 D15 3.14017 0.00000 0.00000 -0.00010 -0.00010 3.14008 D16 -0.00659 0.00000 0.00000 -0.00012 -0.00012 -0.00671 D17 0.94375 0.00000 0.00000 0.00106 0.00106 0.94481 D18 3.09031 0.00000 0.00000 0.00127 0.00127 3.09158 D19 -1.16311 0.00000 0.00000 0.00113 0.00113 -1.16198 D20 -2.20029 0.00000 0.00000 0.00124 0.00124 -2.19905 D21 -0.05373 0.00000 0.00000 0.00145 0.00145 -0.05228 D22 1.97604 0.00000 0.00000 0.00130 0.00130 1.97734 D23 0.00539 0.00000 0.00000 -0.00006 -0.00006 0.00534 D24 3.13956 0.00000 0.00000 -0.00006 -0.00006 3.13950 D25 -3.13112 0.00000 0.00000 -0.00003 -0.00003 -3.13115 D26 0.00304 0.00000 0.00000 -0.00004 -0.00004 0.00301 D27 -1.43517 0.00000 0.00000 -0.00018 -0.00018 -1.43535 D28 0.66684 0.00000 0.00000 -0.00040 -0.00040 0.66644 D29 2.79586 0.00000 0.00000 -0.00015 -0.00015 2.79571 D30 1.70127 0.00000 0.00000 -0.00020 -0.00020 1.70106 D31 -2.47991 0.00000 0.00000 -0.00042 -0.00042 -2.48034 D32 -0.35089 0.00000 0.00000 -0.00018 -0.00018 -0.35107 D33 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D34 3.13710 0.00000 0.00000 -0.00002 -0.00002 3.13708 D35 -3.13740 0.00000 0.00000 0.00000 0.00000 -3.13740 D36 0.00295 0.00000 0.00000 -0.00002 -0.00002 0.00292 D37 -0.63155 0.00000 0.00000 -0.00195 -0.00195 -0.63350 D38 1.54746 -0.00001 0.00000 -0.00200 -0.00200 1.54546 D39 -2.74065 0.00000 0.00000 -0.00188 -0.00188 -2.74253 D40 -2.97321 0.00000 0.00000 -0.00001 -0.00001 -2.97322 D41 -1.11198 -0.00001 0.00000 -0.00016 -0.00016 -1.11214 D42 -0.86828 0.00000 0.00000 -0.00012 -0.00012 -0.86840 D43 0.99295 -0.00001 0.00000 -0.00027 -0.00027 0.99268 D44 1.14624 0.00001 0.00000 -0.00007 -0.00007 1.14617 D45 3.00747 0.00000 0.00000 -0.00022 -0.00022 3.00724 D46 1.14132 0.00001 0.00000 0.00137 0.00137 1.14269 D47 3.05624 0.00000 0.00000 0.00130 0.00130 3.05754 Item Value Threshold Converged? 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,-0.00000629,-0.00000491,0.00002711,0.00002817,-0.00000946,-0.00004632 ,-0.00001144,0.00000825,0.00002824,-0.00003535,-0.00000717,0.00001322, -0.00000100,-0.00000494,-0.00000495,-0.00000673,0.00000047,0.00000658, -0.00000128,-0.00000365,-0.00003518,-0.00000634,0.00000222,-0.00001192 ,0.00000087,-0.00000751,0.00000792,0.00000242,-0.00000076,-0.00000744, 0.00000500,0.00000258,-0.00000834,-0.00000428,0.00000235,0.00003595,-0 .00001556,-0.00001408,-0.00001766,0.00000217,0.00001230,0.00000329,0.0 0000828,0.00001625,-0.00000123,-0.00000007,-0.00000147,0.00000884,0.00 000342,0.00000461|||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 16:08:47 2017.