Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6720. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\TSLAB\exercise\3\DA ALT ENDO PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.05843 -1.29382 0. C -0.74269 -1.2486 -1.13322 C -1.62291 -0.07083 -1.36521 C -1.11441 1.21919 -0.82549 C 0.1941 1.10727 -0.13679 C 0.50885 -0.07118 0.54423 H -3.48086 0.60952 -2.17089 H 0.45202 -2.23442 0.37222 H -0.94788 -2.14774 -1.71712 C -2.79398 -0.20808 -2.0016 C -1.73862 2.39222 -1.0091 H 0.61169 2.04767 0.22806 H 1.24272 -0.08354 1.35273 H -1.37701 3.32692 -0.60855 S 1.23447 0.71575 -1.81144 O 2.59557 0.8294 -1.38897 O 0.5898 -0.53265 -2.354 H -2.65958 2.50004 -1.56145 H -3.15073 -1.14885 -2.39641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 estimate D2E/DX2 ! ! R2 R(1,6) 1.4121 estimate D2E/DX2 ! ! R3 R(1,8) 1.0854 estimate D2E/DX2 ! ! R4 R(2,3) 1.4885 estimate D2E/DX2 ! ! R5 R(2,9) 1.0916 estimate D2E/DX2 ! ! R6 R(2,17) 1.9438 estimate D2E/DX2 ! ! R7 R(3,4) 1.488 estimate D2E/DX2 ! ! R8 R(3,10) 1.3399 estimate D2E/DX2 ! ! R9 R(4,5) 1.4829 estimate D2E/DX2 ! ! R10 R(4,11) 1.3414 estimate D2E/DX2 ! ! R11 R(5,6) 1.397 estimate D2E/DX2 ! ! R12 R(5,12) 1.0917 estimate D2E/DX2 ! ! R13 R(5,15) 2.01 estimate D2E/DX2 ! ! R14 R(6,13) 1.092 estimate D2E/DX2 ! ! R15 R(7,10) 1.0812 estimate D2E/DX2 ! ! R16 R(10,19) 1.0808 estimate D2E/DX2 ! ! R17 R(11,14) 1.0793 estimate D2E/DX2 ! ! R18 R(11,18) 1.0793 estimate D2E/DX2 ! ! R19 R(15,16) 1.4297 estimate D2E/DX2 ! ! R20 R(15,17) 1.5061 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.0591 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.1513 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.1645 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.6126 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.2112 estimate D2E/DX2 ! ! A6 A(1,2,17) 97.4141 estimate D2E/DX2 ! ! A7 A(3,2,9) 117.2085 estimate D2E/DX2 ! ! A8 A(3,2,17) 90.9199 estimate D2E/DX2 ! ! A9 A(9,2,17) 95.526 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.3001 estimate D2E/DX2 ! ! A11 A(2,3,10) 120.651 estimate D2E/DX2 ! ! A12 A(4,3,10) 124.0408 estimate D2E/DX2 ! ! A13 A(3,4,5) 113.8648 estimate D2E/DX2 ! ! A14 A(3,4,11) 123.3311 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.696 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.2663 estimate D2E/DX2 ! ! A17 A(4,5,12) 115.3231 estimate D2E/DX2 ! ! A18 A(4,5,15) 94.8465 estimate D2E/DX2 ! ! A19 A(6,5,12) 118.5245 estimate D2E/DX2 ! ! A20 A(6,5,15) 97.1938 estimate D2E/DX2 ! ! A21 A(12,5,15) 104.374 estimate D2E/DX2 ! ! A22 A(1,6,5) 118.0766 estimate D2E/DX2 ! ! A23 A(1,6,13) 119.3362 estimate D2E/DX2 ! ! A24 A(5,6,13) 121.4603 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.5169 estimate D2E/DX2 ! ! A26 A(3,10,19) 123.4459 estimate D2E/DX2 ! ! A27 A(7,10,19) 113.0371 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.4099 estimate D2E/DX2 ! ! A29 A(4,11,18) 123.675 estimate D2E/DX2 ! ! A30 A(14,11,18) 112.9112 estimate D2E/DX2 ! ! A31 A(5,15,16) 103.3609 estimate D2E/DX2 ! ! A32 A(5,15,17) 103.8888 estimate D2E/DX2 ! ! A33 A(16,15,17) 125.4385 estimate D2E/DX2 ! ! A34 A(2,17,15) 111.8679 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -29.3331 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 167.0712 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 65.9791 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 159.7178 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -3.8779 estimate D2E/DX2 ! ! D6 D(8,1,2,17) -104.97 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -4.0167 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -172.0647 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 167.0251 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -1.0229 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 30.6579 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -148.3462 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -165.101 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 15.8949 estimate D2E/DX2 ! ! D15 D(17,2,3,4) -68.4081 estimate D2E/DX2 ! ! D16 D(17,2,3,10) 112.5879 estimate D2E/DX2 ! ! D17 D(1,2,17,15) -52.3604 estimate D2E/DX2 ! ! D18 D(3,2,17,15) 67.6695 estimate D2E/DX2 ! ! D19 D(9,2,17,15) -174.8803 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -0.2336 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 176.0719 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 178.7324 estimate D2E/DX2 ! ! D23 D(10,3,4,11) -4.9621 estimate D2E/DX2 ! ! D24 D(2,3,10,7) 178.2627 estimate D2E/DX2 ! ! D25 D(2,3,10,19) -1.5585 estimate D2E/DX2 ! ! D26 D(4,3,10,7) -0.6507 estimate D2E/DX2 ! ! D27 D(4,3,10,19) 179.5281 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -32.1676 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 177.2834 estimate D2E/DX2 ! ! D30 D(3,4,5,15) 68.8775 estimate D2E/DX2 ! ! D31 D(11,4,5,6) 151.5003 estimate D2E/DX2 ! ! D32 D(11,4,5,12) 0.9513 estimate D2E/DX2 ! ! D33 D(11,4,5,15) -107.4546 estimate D2E/DX2 ! ! D34 D(3,4,11,14) 179.266 estimate D2E/DX2 ! ! D35 D(3,4,11,18) 0.0262 estimate D2E/DX2 ! ! D36 D(5,4,11,14) -4.7492 estimate D2E/DX2 ! ! D37 D(5,4,11,18) 176.0109 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 35.6822 estimate D2E/DX2 ! ! D39 D(4,5,6,13) -156.5366 estimate D2E/DX2 ! ! D40 D(12,5,6,1) -174.7046 estimate D2E/DX2 ! ! D41 D(12,5,6,13) -6.9234 estimate D2E/DX2 ! ! D42 D(15,5,6,1) -64.0097 estimate D2E/DX2 ! ! D43 D(15,5,6,13) 103.7715 estimate D2E/DX2 ! ! D44 D(4,5,15,16) 169.0416 estimate D2E/DX2 ! ! D45 D(4,5,15,17) -58.6875 estimate D2E/DX2 ! ! D46 D(6,5,15,16) -70.6125 estimate D2E/DX2 ! ! D47 D(6,5,15,17) 61.6584 estimate D2E/DX2 ! ! D48 D(12,5,15,16) 51.3405 estimate D2E/DX2 ! ! D49 D(12,5,15,17) -176.3886 estimate D2E/DX2 ! ! D50 D(5,15,17,2) -6.1506 estimate D2E/DX2 ! ! D51 D(16,15,17,2) 111.7635 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058431 -1.293823 0.000000 2 6 0 -0.742694 -1.248602 -1.133217 3 6 0 -1.622908 -0.070832 -1.365205 4 6 0 -1.114405 1.219189 -0.825490 5 6 0 0.194100 1.107274 -0.136795 6 6 0 0.508847 -0.071175 0.544228 7 1 0 -3.480864 0.609519 -2.170894 8 1 0 0.452018 -2.234415 0.372223 9 1 0 -0.947876 -2.147739 -1.717121 10 6 0 -2.793981 -0.208083 -2.001602 11 6 0 -1.738617 2.392219 -1.009097 12 1 0 0.611687 2.047669 0.228061 13 1 0 1.242717 -0.083536 1.352729 14 1 0 -1.377012 3.326918 -0.608553 15 16 0 1.234468 0.715751 -1.811442 16 8 0 2.595567 0.829402 -1.388972 17 8 0 0.589805 -0.532651 -2.353998 18 1 0 -2.659576 2.500036 -1.561452 19 1 0 -3.150731 -1.148854 -2.396414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388534 0.000000 3 C 2.487246 1.488535 0.000000 4 C 2.893477 2.514529 1.487959 0.000000 5 C 2.408814 2.724077 2.489668 1.482907 0.000000 6 C 1.412065 2.401356 2.861872 2.485179 1.396997 7 H 4.567505 3.467991 2.136355 2.789612 4.229738 8 H 1.085437 2.159980 3.464833 3.976880 3.390060 9 H 2.165717 1.091554 2.212025 3.486967 3.794292 10 C 3.649862 2.458567 1.339870 2.498263 3.759827 11 C 4.223099 3.776618 2.491349 1.341399 2.479393 12 H 3.394654 3.814817 3.466982 2.185348 1.091715 13 H 2.167303 3.388091 3.949574 3.463777 2.176306 14 H 4.876687 4.648980 3.489655 2.135075 2.760031 15 S 2.950047 2.868422 2.997072 2.596682 2.010000 16 O 3.588090 3.940495 4.313528 3.772710 2.722536 17 O 2.530424 1.943822 2.467202 2.882640 2.786023 18 H 4.921286 4.232034 2.778949 2.137700 3.480360 19 H 4.007809 2.721077 2.135361 3.496005 4.624272 6 7 8 9 10 6 C 0.000000 7 H 4.873708 0.000000 8 H 2.170811 5.479322 0.000000 9 H 3.398214 3.771526 2.516461 0.000000 10 C 4.172369 1.081176 4.503063 2.692824 0.000000 11 C 3.678617 2.750130 5.302138 4.662380 2.976647 12 H 2.144770 4.957040 4.287484 4.880310 4.653858 13 H 1.091967 5.933672 2.492564 4.299257 5.249950 14 H 4.053690 3.775097 5.935966 5.602227 4.055197 15 S 2.587462 4.730206 3.752879 3.601541 4.137395 16 O 2.983740 6.130479 4.133230 4.639724 5.522583 17 O 2.935852 4.231835 3.216717 2.319178 3.417533 18 H 4.591723 2.149416 5.986330 4.955397 2.746945 19 H 4.816771 1.803253 4.671573 2.512326 1.080832 11 12 13 14 15 11 C 0.000000 12 H 2.678284 0.000000 13 H 4.538275 2.491006 0.000000 14 H 1.079285 2.508252 4.726606 0.000000 15 S 3.506215 2.514247 3.263573 3.883937 0.000000 16 O 4.622971 2.834564 3.190703 4.756893 1.429681 17 O 3.973056 3.650419 3.790491 4.670248 1.506142 18 H 1.079299 3.756083 5.513183 1.799089 4.290659 19 H 4.056835 5.591192 5.873105 5.135666 4.800929 16 17 18 19 16 O 0.000000 17 O 2.609511 0.000000 18 H 5.517001 4.514842 0.000000 19 H 6.160226 3.791189 3.775287 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200831 -1.600043 1.150364 2 6 0 -0.669448 -1.555870 0.069305 3 6 0 -1.551040 -0.371089 -0.117316 4 6 0 -0.997141 0.918020 0.378077 5 6 0 0.350911 0.798346 0.984252 6 6 0 0.696391 -0.377670 1.654498 7 1 0 -3.449271 0.321639 -0.810757 8 1 0 0.607893 -2.541546 1.505395 9 1 0 -0.919627 -2.457592 -0.492656 10 6 0 -2.761066 -0.501538 -0.677735 11 6 0 -1.620254 2.095838 0.223716 12 1 0 0.799699 1.737364 1.313912 13 1 0 1.479464 -0.390945 2.415426 14 1 0 -1.225147 3.030024 0.592556 15 16 0 1.280139 0.382563 -0.748884 16 8 0 2.666134 0.485727 -0.413681 17 8 0 0.590580 -0.863562 -1.238933 18 1 0 -2.573015 2.208562 -0.270678 19 1 0 -3.151027 -1.441799 -1.041106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6073310 0.9939748 0.8832569 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.379516084586 -3.023642829267 2.173873175664 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.265073537185 -2.940168320888 0.130966826458 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 -2.931040519823 -0.701256692627 -0.221694917923 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 -1.884323127159 1.734807271880 0.714462318195 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 0.663125486177 1.508655501721 1.859965995428 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 1.315988563766 -0.713692232283 3.126548111598 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 -6.518176972430 0.607809663013 -1.532108162649 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 1.148751570796 -4.802825143942 2.844785107798 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 -1.737842802223 -4.644175264383 -0.930984568263 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.217659471137 -0.947770385036 -1.280733325313 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 -3.061836795517 3.960559575496 0.422761672499 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 1.511212734586 3.283142034850 2.482933948724 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 2.795782354074 -0.738778198675 4.564494432596 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 -2.315192360039 5.725914996573 1.119768319528 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 2.419111339616 0.722939003632 -1.415186268097 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 5.038263434977 0.917890357615 -0.781743479127 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 1.116033673547 -1.631894954588 -2.341243479149 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 -4.862294523041 4.173578072142 -0.511507378824 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 -5.954578406018 -2.724604775882 -1.967404882795 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 350.5466516916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.128279754487E-01 A.U. after 23 cycles NFock= 22 Conv=0.58D-08 -V/T= 1.0004 ********************************************************************** 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 -- -1.17664 -1.11280 -1.04950 -1.02507 -1.00420 Alpha occ. eigenvalues -- -0.91021 -0.86291 -0.78358 -0.75449 -0.72284 Alpha occ. eigenvalues -- -0.64363 -0.61977 -0.60971 -0.59442 -0.55016 Alpha occ. eigenvalues -- -0.54168 -0.53591 -0.52216 -0.51522 -0.49660 Alpha occ. eigenvalues -- -0.47018 -0.46567 -0.44769 -0.44111 -0.42357 Alpha occ. eigenvalues -- -0.41000 -0.37774 -0.35362 -0.30954 Alpha virt. eigenvalues -- -0.03885 -0.00918 0.01609 0.02225 0.05006 Alpha virt. eigenvalues -- 0.07467 0.09516 0.12165 0.12613 0.13916 Alpha virt. eigenvalues -- 0.15293 0.15824 0.17589 0.18727 0.19469 Alpha virt. eigenvalues -- 0.20030 0.20324 0.20519 0.20785 0.21301 Alpha virt. eigenvalues -- 0.21532 0.21984 0.22719 0.26672 0.27572 Alpha virt. eigenvalues -- 0.28407 0.28800 0.31977 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17664 -1.11280 -1.04950 -1.02507 -1.00420 1 1 C 1S 0.16570 -0.25653 -0.04781 0.34583 0.19887 2 1PX -0.00231 0.04209 0.01089 0.03032 -0.08267 3 1PY 0.07751 -0.08352 -0.02393 0.08941 -0.03983 4 1PZ -0.03535 0.05229 -0.01491 0.00973 -0.09064 5 2 C 1S 0.14949 -0.30022 -0.04154 0.09536 0.38930 6 1PX 0.03584 -0.00692 0.04889 0.12568 -0.04663 7 1PY 0.05915 -0.08480 -0.01002 -0.04437 0.01111 8 1PZ 0.02864 -0.04435 -0.03535 0.11167 0.01223 9 3 C 1S 0.13364 -0.33246 -0.15506 -0.31797 0.29474 10 1PX 0.05835 -0.05400 0.03489 0.13458 -0.07232 11 1PY 0.00789 -0.00557 -0.03141 -0.08454 -0.19144 12 1PZ 0.02187 -0.02838 -0.01369 0.06056 -0.05822 13 4 C 1S 0.16891 -0.31205 -0.19219 -0.27794 -0.31752 14 1PX 0.06019 -0.01485 0.02257 0.14332 -0.07130 15 1PY -0.04234 0.06282 -0.01449 -0.05715 -0.17570 16 1PZ 0.00350 0.00443 -0.00689 0.08046 -0.04998 17 5 C 1S 0.26354 -0.23662 -0.13883 0.15474 -0.33383 18 1PX 0.01567 0.08652 0.02649 0.09100 0.05614 19 1PY -0.07722 0.07282 -0.00451 -0.12968 -0.04745 20 1PZ -0.05337 0.00053 -0.01546 0.08824 0.01313 21 6 C 1S 0.21806 -0.23639 -0.09655 0.38858 -0.09564 22 1PX -0.02621 0.07091 0.01765 -0.02609 -0.00654 23 1PY 0.02588 0.00656 -0.02634 -0.04167 -0.13420 24 1PZ -0.09101 0.07054 0.01175 -0.05627 0.00969 25 7 H 1S 0.01081 -0.05395 -0.05100 -0.14765 0.08821 26 8 H 1S 0.04230 -0.07111 -0.01302 0.12685 0.07851 27 9 H 1S 0.03770 -0.09518 -0.01191 0.01657 0.17599 28 10 C 1S 0.03485 -0.15581 -0.12171 -0.34179 0.30164 29 1PX 0.02813 -0.08172 -0.03941 -0.09221 0.09316 30 1PY 0.00354 -0.01003 -0.01471 -0.04098 -0.04442 31 1PZ 0.01205 -0.03866 -0.02561 -0.04503 0.03565 32 11 C 1S 0.05112 -0.14125 -0.14404 -0.29827 -0.31806 33 1PX 0.02520 -0.03520 -0.02334 -0.01698 -0.08520 34 1PY -0.03326 0.07731 0.05414 0.10008 0.06907 35 1PZ 0.00418 -0.00600 -0.00822 0.00917 -0.03080 36 12 H 1S 0.08746 -0.06284 -0.06634 0.04469 -0.15851 37 13 H 1S 0.06334 -0.06261 -0.03508 0.14719 -0.04133 38 14 H 1S 0.01822 -0.04441 -0.05168 -0.09836 -0.13970 39 15 S 1S 0.57559 0.21826 0.13054 -0.08214 -0.03111 40 1PX 0.10351 0.27553 -0.25904 0.00472 0.09747 41 1PY -0.12872 0.01810 -0.26294 0.04354 -0.02150 42 1PZ 0.09093 -0.00252 -0.15346 0.07351 -0.03815 43 1D 0 -0.03364 -0.02733 -0.00907 0.01494 -0.01275 44 1D+1 0.02632 0.03075 0.00482 -0.01107 0.01156 45 1D-1 0.02011 0.00524 0.02866 -0.01132 -0.00744 46 1D+2 0.03672 0.04444 -0.05831 -0.00061 0.01356 47 1D-2 0.03670 0.00934 0.04033 -0.01230 0.00442 48 16 O 1S 0.40419 0.45381 -0.36064 -0.04020 0.14110 49 1PX -0.23823 -0.18271 0.08905 0.01878 -0.02485 50 1PY -0.03967 -0.01712 -0.02906 0.00708 -0.00984 51 1PZ -0.04090 -0.05537 0.00430 0.02310 -0.02132 52 17 O 1S 0.30301 -0.06094 0.68698 -0.16553 0.00477 53 1PX 0.08212 0.07103 0.09104 -0.02902 -0.03422 54 1PY 0.13922 0.01571 0.17871 -0.06075 -0.04170 55 1PZ 0.10308 -0.03973 0.07237 0.00987 0.02286 56 18 H 1S 0.01373 -0.05066 -0.05561 -0.13421 -0.09710 57 19 H 1S 0.01031 -0.05183 -0.04021 -0.11798 0.13737 6 7 8 9 10 O O O O O Eigenvalues -- -0.91021 -0.86291 -0.78358 -0.75449 -0.72284 1 1 C 1S -0.27831 0.28755 0.06065 0.20216 0.20854 2 1PX 0.10163 0.15839 0.09434 0.00539 -0.00263 3 1PY 0.11015 0.04696 0.11842 -0.09860 -0.14634 4 1PZ 0.12622 0.16540 0.14556 -0.00722 -0.01192 5 2 C 1S -0.31729 -0.22551 -0.25024 -0.08190 -0.10332 6 1PX -0.11026 0.09563 0.00273 0.08673 0.18278 7 1PY 0.07847 -0.06701 0.19718 -0.05267 -0.11974 8 1PZ -0.09274 0.07833 0.06898 0.15794 0.10749 9 3 C 1S 0.12383 -0.13204 0.25158 -0.08168 -0.18462 10 1PX -0.18662 -0.22629 0.10054 -0.06008 -0.07776 11 1PY 0.00499 0.06478 0.26792 0.08641 0.14882 12 1PZ -0.08861 -0.07484 0.11038 -0.00331 0.01061 13 4 C 1S -0.14642 -0.11492 0.23731 0.02628 0.20800 14 1PX 0.10182 -0.19160 -0.13335 0.05478 0.15928 15 1PY -0.15857 0.17293 -0.26650 -0.00282 0.02196 16 1PZ 0.02976 -0.03841 -0.09074 -0.04148 0.10253 17 5 C 1S 0.27627 -0.21758 -0.24823 -0.04872 0.14943 18 1PX 0.11289 0.08660 -0.14551 -0.01084 -0.21111 19 1PY -0.08187 -0.08309 -0.15351 0.04903 0.15496 20 1PZ 0.08207 0.11094 -0.04960 -0.22127 -0.05595 21 6 C 1S 0.24133 0.32738 0.08897 -0.18825 -0.17180 22 1PX 0.04575 0.05354 -0.03858 -0.03443 -0.11227 23 1PY 0.18614 -0.20175 -0.18789 -0.14618 -0.06200 24 1PZ 0.00274 0.07090 0.02505 -0.09105 -0.04849 25 7 H 1S 0.14950 0.17702 -0.10101 0.09755 0.18263 26 8 H 1S -0.13389 0.17013 0.01611 0.14062 0.16905 27 9 H 1S -0.13719 -0.10138 -0.23294 -0.07543 -0.04276 28 10 C 1S 0.36113 0.26855 -0.19876 0.11392 0.20804 29 1PX 0.02480 -0.07534 0.12691 -0.08269 -0.19603 30 1PY -0.00287 0.04354 0.11813 0.03073 0.02898 31 1PZ 0.00967 -0.02067 0.08390 -0.02743 -0.07345 32 11 C 1S -0.35066 0.30151 -0.19824 -0.07406 -0.22963 33 1PX -0.02329 -0.07208 -0.01254 0.02447 0.15034 34 1PY 0.02772 0.03560 -0.18251 -0.03364 -0.16615 35 1PZ -0.00802 -0.02186 -0.02770 -0.01633 0.06132 36 12 H 1S 0.12080 -0.09521 -0.23290 -0.04056 0.08511 37 13 H 1S 0.12394 0.19757 0.03533 -0.13871 -0.14633 38 14 H 1S -0.15440 0.13795 -0.19298 -0.05154 -0.15264 39 15 S 1S 0.04776 -0.05960 -0.05523 0.44229 -0.23364 40 1PX -0.06049 0.05645 0.02818 -0.10154 0.02012 41 1PY 0.01274 -0.07098 -0.04270 0.03758 0.00933 42 1PZ 0.05249 -0.06953 -0.07430 0.02487 -0.01035 43 1D 0 0.01602 -0.00503 -0.01128 0.00848 -0.00543 44 1D+1 -0.00764 0.01222 0.00674 -0.01032 -0.00347 45 1D-1 0.00493 0.00333 -0.00123 0.00430 0.00515 46 1D+2 -0.01033 -0.00890 0.00717 -0.01455 0.00442 47 1D-2 -0.00263 0.00671 0.00569 -0.00319 -0.00388 48 16 O 1S -0.12001 0.03238 0.08560 -0.41442 0.24566 49 1PX 0.00025 0.01551 0.02926 -0.18400 0.13110 50 1PY 0.00534 -0.01904 -0.01562 -0.00460 0.01841 51 1PZ 0.02388 -0.01448 -0.02752 -0.03078 0.01740 52 17 O 1S -0.04010 0.10041 -0.01005 -0.42745 0.23203 53 1PX 0.02589 0.07546 0.03499 0.13557 -0.02750 54 1PY 0.04565 0.00894 0.04795 0.22410 -0.12302 55 1PZ -0.02578 -0.04136 -0.03323 0.06941 -0.05843 56 18 H 1S -0.14115 0.18889 -0.09791 -0.04148 -0.20693 57 19 H 1S 0.15986 0.12164 -0.19630 0.06120 0.14426 11 12 13 14 15 O O O O O Eigenvalues -- -0.64363 -0.61977 -0.60971 -0.59442 -0.55016 1 1 C 1S 0.05528 -0.02523 0.19343 0.00627 -0.02386 2 1PX 0.13748 -0.03990 0.02259 -0.28674 0.00578 3 1PY -0.29409 -0.18294 -0.14256 -0.05984 -0.19787 4 1PZ 0.17915 -0.20867 0.05376 -0.06346 0.13705 5 2 C 1S 0.01882 0.05537 -0.17222 0.06228 0.04768 6 1PX -0.14306 0.21497 0.04262 -0.07369 -0.13808 7 1PY -0.19166 -0.20627 0.15376 -0.11353 0.04559 8 1PZ -0.12966 -0.00840 0.16195 0.28769 -0.03103 9 3 C 1S 0.10920 -0.02571 0.20469 0.00482 0.02821 10 1PX -0.12629 -0.04746 -0.16267 -0.12326 0.32262 11 1PY -0.02850 0.32079 -0.01100 0.00768 0.06776 12 1PZ -0.08039 -0.00340 -0.04209 0.17153 0.12734 13 4 C 1S 0.09333 -0.01720 -0.21082 0.00486 0.01187 14 1PX -0.04584 -0.24085 0.07810 -0.11894 0.14291 15 1PY 0.13317 -0.12281 -0.13303 -0.02443 -0.30686 16 1PZ -0.02222 -0.16711 0.00819 0.17199 -0.03210 17 5 C 1S 0.01245 0.04514 0.17644 0.06938 0.02697 18 1PX 0.06655 0.28525 0.12104 -0.08006 -0.09352 19 1PY 0.29645 -0.06104 0.18596 -0.03486 0.13633 20 1PZ 0.04094 0.07422 0.00060 0.34941 -0.04164 21 6 C 1S 0.04139 -0.03028 -0.18048 0.02348 -0.01182 22 1PX 0.23897 0.13273 -0.10480 -0.15564 0.13111 23 1PY -0.06125 0.23509 -0.01770 0.25070 -0.01128 24 1PZ 0.28323 -0.04192 -0.13270 0.07401 0.26233 25 7 H 1S -0.18410 0.17117 -0.11453 0.01590 0.20158 26 8 H 1S 0.25743 0.03522 0.19431 -0.04661 0.13949 27 9 H 1S 0.17652 0.10705 -0.24157 -0.00069 0.03339 28 10 C 1S -0.08948 -0.03165 -0.04385 -0.00925 -0.00865 29 1PX 0.25516 -0.03963 0.30045 -0.01029 -0.30657 30 1PY -0.03970 0.33524 0.09224 0.05161 0.08274 31 1PZ 0.09654 0.02852 0.16583 0.11682 -0.13386 32 11 C 1S -0.08879 -0.03767 0.04592 -0.00822 -0.00871 33 1PX 0.16873 -0.23235 -0.12751 -0.06028 -0.22636 34 1PY -0.18338 -0.17522 0.32354 -0.04791 0.23105 35 1PZ 0.05178 -0.16072 -0.02436 0.07723 -0.11942 36 12 H 1S 0.19177 0.07216 0.22989 0.05803 0.06320 37 13 H 1S 0.26197 0.02617 -0.20361 -0.02999 0.19549 38 14 H 1S -0.09231 -0.20254 0.17819 -0.02753 0.05515 39 15 S 1S 0.07228 -0.00389 -0.06576 -0.01941 0.04249 40 1PX 0.03279 0.00240 -0.04037 0.14302 -0.10898 41 1PY 0.05351 0.01964 0.03959 -0.16138 0.10090 42 1PZ -0.07225 0.15559 0.05081 -0.34174 -0.16321 43 1D 0 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38 39 40 36 12 H 1S 0.81698 37 13 H 1S 0.00000 0.84614 38 14 H 1S 0.00000 0.00000 0.83708 39 15 S 1S 0.00000 0.00000 0.00000 1.84110 40 1PX 0.00000 0.00000 0.00000 0.00000 0.77427 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 0.85794 42 1PZ 0.00000 0.85364 43 1D 0 0.00000 0.00000 0.05474 44 1D+1 0.00000 0.00000 0.00000 0.09233 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03618 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 0.10218 47 1D-2 0.00000 0.15366 48 16 O 1S 0.00000 0.00000 1.87310 49 1PX 0.00000 0.00000 0.00000 1.42431 50 1PY 0.00000 0.00000 0.00000 0.00000 1.66955 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 1.70878 52 17 O 1S 0.00000 1.90271 53 1PX 0.00000 0.00000 1.60103 54 1PY 0.00000 0.00000 0.00000 1.55812 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.58661 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 0.83540 57 19 H 1S 0.00000 0.84066 Gross orbital populations: 1 1 1 C 1S 1.10652 2 1PX 1.10947 3 1PY 1.07036 4 1PZ 1.06560 5 2 C 1S 1.12849 6 1PX 0.86060 7 1PY 0.99937 8 1PZ 0.87372 9 3 C 1S 1.10011 10 1PX 0.96952 11 1PY 0.96873 12 1PZ 0.98169 13 4 C 1S 1.08536 14 1PX 0.92588 15 1PY 0.94650 16 1PZ 0.94684 17 5 C 1S 1.11673 18 1PX 1.06067 19 1PY 1.09231 20 1PZ 1.10628 21 6 C 1S 1.11388 22 1PX 0.98250 23 1PY 0.94963 24 1PZ 0.95393 25 7 H 1S 0.83934 26 8 H 1S 0.82284 27 9 H 1S 0.85101 28 10 C 1S 1.12401 29 1PX 1.03437 30 1PY 1.14863 31 1PZ 1.00837 32 11 C 1S 1.12125 33 1PX 1.11858 34 1PY 1.06307 35 1PZ 1.08733 36 12 H 1S 0.81698 37 13 H 1S 0.84614 38 14 H 1S 0.83708 39 15 S 1S 1.84110 40 1PX 0.77427 41 1PY 0.85794 42 1PZ 0.85364 43 1D 0 0.05474 44 1D+1 0.09233 45 1D-1 0.03618 46 1D+2 0.10218 47 1D-2 0.15366 48 16 O 1S 1.87310 49 1PX 1.42431 50 1PY 1.66955 51 1PZ 1.70878 52 17 O 1S 1.90271 53 1PX 1.60103 54 1PY 1.55812 55 1PZ 1.58661 56 18 H 1S 0.83540 57 19 H 1S 0.84066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.351953 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.862184 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.020051 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904577 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.375983 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.999943 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 0.839345 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.822843 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851011 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.315374 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.390230 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816982 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 0.846140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837081 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.766034 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.675735 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.648478 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835395 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 0.840659 Mulliken charges: 1 1 C -0.351953 2 C 0.137816 3 C -0.020051 4 C 0.095423 5 C -0.375983 6 C 0.000057 7 H 0.160655 8 H 0.177157 9 H 0.148989 10 C -0.315374 11 C -0.390230 12 H 0.183018 13 H 0.153860 14 H 0.162919 15 S 1.233966 16 O -0.675735 17 O -0.648478 18 H 0.164605 19 H 0.159341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.174796 2 C 0.286805 3 C -0.020051 4 C 0.095423 5 C -0.192965 6 C 0.153917 10 C 0.004622 11 C -0.062707 15 S 1.233966 16 O -0.675735 17 O -0.648478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3099 Y= 0.4315 Z= 1.0306 Tot= 3.4934 N-N= 3.505466516916D+02 E-N=-6.290730154531D+02 KE=-3.453341610167D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176642 -0.987736 2 O -1.112801 -1.024315 3 O -1.049496 -0.879638 4 O -1.025066 -1.015385 5 O -1.004204 -1.001130 6 O -0.910212 -0.909448 7 O -0.862914 -0.863070 8 O -0.783582 -0.778807 9 O -0.754493 -0.666799 10 O -0.722838 -0.699870 11 O -0.643628 -0.629774 12 O -0.619773 -0.578408 13 O -0.609707 -0.615015 14 O -0.594417 -0.503618 15 O -0.550161 -0.499153 16 O -0.541683 -0.400467 17 O -0.535910 -0.520137 18 O -0.522161 -0.523870 19 O -0.515215 -0.431726 20 O -0.496595 -0.456561 21 O -0.470179 -0.386805 22 O -0.465666 -0.449780 23 O -0.447685 -0.424016 24 O -0.441114 -0.384946 25 O -0.423569 -0.327885 26 O -0.409995 -0.335121 27 O -0.377740 -0.352226 28 O -0.353624 -0.324325 29 O -0.309536 -0.296680 30 V -0.038853 -0.280438 31 V -0.009185 -0.216326 32 V 0.016089 -0.194616 33 V 0.022247 -0.238358 34 V 0.050065 -0.183009 35 V 0.074668 -0.185428 36 V 0.095164 -0.084478 37 V 0.121655 -0.219903 38 V 0.126134 -0.219998 39 V 0.139156 -0.241112 40 V 0.152933 -0.192725 41 V 0.158238 -0.204285 42 V 0.175893 -0.244344 43 V 0.187269 -0.213215 44 V 0.194693 -0.181358 45 V 0.200299 -0.241655 46 V 0.203243 -0.244843 47 V 0.205194 -0.231897 48 V 0.207854 -0.231487 49 V 0.213012 -0.243541 50 V 0.215316 -0.241444 51 V 0.219842 -0.249364 52 V 0.227186 -0.250647 53 V 0.266716 -0.081732 54 V 0.275716 -0.125516 55 V 0.284068 -0.112318 56 V 0.287997 -0.111761 57 V 0.319769 -0.042431 Total kinetic energy from orbitals=-3.453341610167D+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 0.010613453 0.010778777 0.019127690 2 6 0.005528939 0.004180398 -0.023712332 3 6 -0.004709681 -0.000897252 0.001333066 4 6 -0.008746406 0.001579964 -0.004274860 5 6 -0.009566131 0.015156531 0.003347058 6 6 0.000077007 -0.032517826 0.003685399 7 1 -0.000046508 0.000151064 -0.000258899 8 1 -0.000951033 -0.000541626 0.001080671 9 1 -0.000536302 -0.000649161 0.000103523 10 6 0.000278880 0.000120290 0.000437619 11 6 0.002016686 -0.002120744 0.002477024 12 1 0.000146131 0.005333181 0.005203507 13 1 -0.001767382 0.001434632 0.000967760 14 1 0.000311574 0.000308549 -0.000263327 15 16 0.008681470 0.001174898 -0.033432341 16 8 0.013304035 -0.000581433 0.004012147 17 8 -0.013930597 -0.002501458 0.019716351 18 1 -0.000639640 -0.000218116 0.000580286 19 1 -0.000064496 -0.000190669 -0.000130342 ------------------------------------------------------------------- Cartesian Forces: Max 0.033432341 RMS 0.009165505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025128849 RMS 0.004908765 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01073 0.01385 0.01422 0.01979 0.02080 Eigenvalues --- 0.02173 0.02582 0.02864 0.02864 0.02884 Eigenvalues --- 0.02884 0.03936 0.04341 0.05227 0.05457 Eigenvalues --- 0.07913 0.09660 0.10945 0.12862 0.13441 Eigenvalues --- 0.14028 0.15478 0.15798 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16105 0.17669 0.19986 Eigenvalues --- 0.22016 0.24920 0.24995 0.30083 0.31556 Eigenvalues --- 0.33886 0.34586 0.34615 0.34634 0.35345 Eigenvalues --- 0.35853 0.35894 0.36079 0.36081 0.39123 Eigenvalues --- 0.42132 0.46193 0.56893 0.57234 0.68231 Eigenvalues --- 1.05616 RFO step: Lambda=-1.09775497D-02 EMin= 1.07332200D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03864726 RMS(Int)= 0.00105399 Iteration 2 RMS(Cart)= 0.00095597 RMS(Int)= 0.00036753 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00036753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62395 0.01497 0.00000 0.02937 0.02898 2.65293 R2 2.66842 -0.01482 0.00000 -0.03314 -0.03372 2.63469 R3 2.05118 0.00050 0.00000 0.00136 0.00136 2.05254 R4 2.81292 0.00223 0.00000 0.00585 0.00574 2.81867 R5 2.06274 0.00058 0.00000 0.00162 0.00162 2.06436 R6 3.67329 -0.01197 0.00000 -0.09202 -0.09179 3.58150 R7 2.81183 0.00014 0.00000 0.00160 0.00135 2.81319 R8 2.53199 -0.00018 0.00000 -0.00031 -0.00031 2.53168 R9 2.80229 0.00658 0.00000 0.02020 0.02010 2.82239 R10 2.53488 -0.00294 0.00000 -0.00508 -0.00508 2.52980 R11 2.63994 0.02106 0.00000 0.04587 0.04571 2.68565 R12 2.06304 0.00639 0.00000 0.01789 0.01789 2.08093 R13 3.79835 0.02513 0.00000 0.14623 0.14651 3.94486 R14 2.06352 -0.00049 0.00000 -0.00137 -0.00137 2.06215 R15 2.04313 0.00018 0.00000 0.00050 0.00050 2.04362 R16 2.04248 0.00023 0.00000 0.00063 0.00063 2.04311 R17 2.03955 0.00027 0.00000 0.00074 0.00074 2.04029 R18 2.03958 0.00023 0.00000 0.00061 0.00061 2.04019 R19 2.70171 0.01381 0.00000 0.01294 0.01294 2.71464 R20 2.84620 0.00091 0.00000 0.00088 0.00170 2.84790 A1 2.06052 -0.00022 0.00000 -0.00599 -0.00632 2.05420 A2 2.11449 0.00029 0.00000 0.00380 0.00399 2.11848 A3 2.09727 -0.00008 0.00000 0.00278 0.00289 2.10015 A4 2.08763 0.00110 0.00000 -0.00484 -0.00506 2.08257 A5 2.11553 -0.00081 0.00000 -0.00399 -0.00453 2.11101 A6 1.70020 0.00043 0.00000 0.02044 0.02041 1.72061 A7 2.04567 -0.00087 0.00000 -0.00356 -0.00394 2.04174 A8 1.58685 0.00105 0.00000 0.02217 0.02187 1.60873 A9 1.66724 0.00063 0.00000 0.00173 0.00218 1.66942 A10 2.01237 -0.00059 0.00000 -0.00631 -0.00665 2.00572 A11 2.10576 0.00029 0.00000 0.00322 0.00339 2.10915 A12 2.16492 0.00030 0.00000 0.00306 0.00324 2.16816 A13 1.98731 0.00001 0.00000 -0.00070 -0.00112 1.98619 A14 2.15253 0.00200 0.00000 0.00847 0.00856 2.16109 A15 2.14145 -0.00198 0.00000 -0.00642 -0.00633 2.13512 A16 2.08159 -0.00270 0.00000 -0.02038 -0.02030 2.06129 A17 2.01277 0.00046 0.00000 -0.00201 -0.00283 2.00994 A18 1.65538 0.00127 0.00000 0.01164 0.01146 1.66684 A19 2.06864 0.00039 0.00000 -0.00678 -0.00785 2.06079 A20 1.69635 0.00112 0.00000 0.01305 0.01297 1.70932 A21 1.82167 0.00104 0.00000 0.03135 0.03175 1.85342 A22 2.06083 0.00027 0.00000 0.00300 0.00270 2.06352 A23 2.08281 0.00119 0.00000 0.00829 0.00821 2.09102 A24 2.11988 -0.00131 0.00000 -0.00551 -0.00561 2.11427 A25 2.15578 0.00007 0.00000 0.00041 0.00040 2.15618 A26 2.15454 -0.00002 0.00000 -0.00014 -0.00014 2.15440 A27 1.97287 -0.00004 0.00000 -0.00026 -0.00026 1.97261 A28 2.15391 0.00010 0.00000 0.00054 0.00053 2.15444 A29 2.15854 -0.00017 0.00000 -0.00102 -0.00103 2.15751 A30 1.97067 0.00007 0.00000 0.00039 0.00038 1.97105 A31 1.80399 0.00573 0.00000 0.00970 0.00828 1.81227 A32 1.81320 -0.01443 0.00000 -0.07234 -0.07217 1.74103 A33 2.18931 0.00151 0.00000 -0.00887 -0.00998 2.17933 A34 1.95246 0.01454 0.00000 0.07115 0.07204 2.02450 D1 -0.51196 -0.00262 0.00000 -0.04713 -0.04733 -0.55929 D2 2.91594 -0.00012 0.00000 0.00391 0.00363 2.91957 D3 1.15155 -0.00094 0.00000 -0.01029 -0.01092 1.14063 D4 2.78760 -0.00251 0.00000 -0.05165 -0.05163 2.73597 D5 -0.06768 -0.00001 0.00000 -0.00061 -0.00068 -0.06836 D6 -1.83207 -0.00083 0.00000 -0.01481 -0.01522 -1.84729 D7 -0.07010 -0.00001 0.00000 0.01432 0.01422 -0.05589 D8 -3.00310 -0.00064 0.00000 -0.01522 -0.01517 -3.01827 D9 2.91514 -0.00009 0.00000 0.01890 0.01859 2.93372 D10 -0.01785 -0.00071 0.00000 -0.01064 -0.01080 -0.02865 D11 0.53508 0.00224 0.00000 0.03365 0.03375 0.56883 D12 -2.58913 0.00207 0.00000 0.03490 0.03490 -2.55423 D13 -2.88156 -0.00017 0.00000 -0.01544 -0.01530 -2.89686 D14 0.27742 -0.00034 0.00000 -0.01420 -0.01415 0.26326 D15 -1.19395 0.00102 0.00000 -0.00225 -0.00186 -1.19580 D16 1.96503 0.00085 0.00000 -0.00101 -0.00071 1.96432 D17 -0.91386 -0.00064 0.00000 -0.00809 -0.00861 -0.92247 D18 1.18106 0.00068 0.00000 -0.00754 -0.00757 1.17349 D19 -3.05224 -0.00003 0.00000 -0.00841 -0.00864 -3.06088 D20 -0.00408 0.00101 0.00000 0.00981 0.00983 0.00576 D21 3.07303 0.00130 0.00000 0.03269 0.03270 3.10573 D22 3.11947 0.00119 0.00000 0.00851 0.00864 3.12811 D23 -0.08660 0.00147 0.00000 0.03140 0.03150 -0.05511 D24 3.11127 0.00029 0.00000 0.00429 0.00433 3.11560 D25 -0.02720 0.00005 0.00000 -0.00174 -0.00170 -0.02890 D26 -0.01136 0.00011 0.00000 0.00574 0.00570 -0.00566 D27 3.13336 -0.00013 0.00000 -0.00029 -0.00033 3.13302 D28 -0.56143 -0.00158 0.00000 -0.03257 -0.03257 -0.59400 D29 3.09418 0.00190 0.00000 0.02662 0.02637 3.12055 D30 1.20214 -0.00006 0.00000 -0.01455 -0.01509 1.18705 D31 2.64418 -0.00203 0.00000 -0.05592 -0.05567 2.58851 D32 0.01660 0.00145 0.00000 0.00327 0.00327 0.01987 D33 -1.87544 -0.00050 0.00000 -0.03789 -0.03818 -1.91362 D34 3.12878 0.00017 0.00000 -0.00330 -0.00323 3.12555 D35 0.00046 0.00053 0.00000 0.00571 0.00578 0.00624 D36 -0.08289 0.00057 0.00000 0.02184 0.02178 -0.06111 D37 3.07197 0.00092 0.00000 0.03086 0.03079 3.10276 D38 0.62277 0.00155 0.00000 0.02306 0.02307 0.64584 D39 -2.73208 0.00250 0.00000 0.05502 0.05461 -2.67747 D40 -3.04917 -0.00207 0.00000 -0.03681 -0.03629 -3.08546 D41 -0.12084 -0.00111 0.00000 -0.00485 -0.00474 -0.12558 D42 -1.11718 0.00001 0.00000 0.00633 0.00694 -1.11024 D43 1.81115 0.00096 0.00000 0.03829 0.03849 1.84964 D44 2.95033 0.00236 0.00000 0.03494 0.03466 2.98499 D45 -1.02429 -0.00060 0.00000 -0.00955 -0.00898 -1.03327 D46 -1.23242 0.00004 0.00000 0.01862 0.01855 -1.21388 D47 1.07614 -0.00292 0.00000 -0.02587 -0.02509 1.05105 D48 0.89606 0.00121 0.00000 0.02596 0.02571 0.92177 D49 -3.07856 -0.00174 0.00000 -0.01853 -0.01792 -3.09648 D50 -0.10735 0.00109 0.00000 0.01669 0.01620 -0.09115 D51 1.95064 -0.00344 0.00000 -0.04338 -0.04250 1.90814 Item Value Threshold Converged? Maximum Force 0.025129 0.000450 NO RMS Force 0.004909 0.000300 NO Maximum Displacement 0.148826 0.001800 NO RMS Displacement 0.038566 0.001200 NO Predicted change in Energy=-5.906377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052174 -1.283152 0.020275 2 6 0 -0.723915 -1.233611 -1.148523 3 6 0 -1.619883 -0.064078 -1.381398 4 6 0 -1.119320 1.227802 -0.836758 5 6 0 0.205583 1.121786 -0.155535 6 6 0 0.500694 -0.074884 0.552034 7 1 0 -3.482674 0.601424 -2.189135 8 1 0 0.415638 -2.226134 0.418288 9 1 0 -0.930099 -2.138454 -1.724816 10 6 0 -2.789743 -0.210927 -2.017544 11 6 0 -1.759998 2.394624 -0.978918 12 1 0 0.606896 2.068799 0.237802 13 1 0 1.199898 -0.077242 1.389842 14 1 0 -1.398443 3.325710 -0.568973 15 16 0 1.289880 0.705834 -1.890198 16 8 0 2.659988 0.778466 -1.464595 17 8 0 0.590737 -0.553860 -2.332410 18 1 0 -2.700977 2.500529 -1.497498 19 1 0 -3.137464 -1.154367 -2.414954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403872 0.000000 3 C 2.499321 1.491575 0.000000 4 C 2.900309 2.512388 1.488674 0.000000 5 C 2.416230 2.719905 2.498267 1.493543 0.000000 6 C 1.394220 2.394621 2.869691 2.500036 1.421184 7 H 4.574742 3.472892 2.136662 2.794050 4.243765 8 H 1.086156 2.176828 3.472276 3.982575 3.403228 9 H 2.177555 1.092414 2.212866 3.486564 3.792305 10 C 3.657713 2.463478 1.339708 2.500902 3.770302 11 C 4.219999 3.777079 2.495364 1.338713 2.482254 12 H 3.404499 3.820846 3.482746 2.200404 1.101182 13 H 2.155737 3.388442 3.953620 3.469821 2.194202 14 H 4.867557 4.645242 3.492812 2.133269 2.757011 15 S 3.022894 2.892560 3.052599 2.680752 2.087528 16 O 3.640852 3.949577 4.362808 3.857364 2.802787 17 O 2.521318 1.895247 2.455840 2.887142 2.773972 18 H 4.919321 4.239617 2.785579 2.134959 3.485669 19 H 4.015062 2.726783 2.135421 3.498334 4.632689 6 7 8 9 10 6 C 0.000000 7 H 4.882481 0.000000 8 H 2.157081 5.476365 0.000000 9 H 3.389622 3.773349 2.532112 0.000000 10 C 4.177106 1.081440 4.502089 2.694313 0.000000 11 C 3.681442 2.765467 5.294996 4.668393 2.987979 12 H 2.169193 4.976725 4.302976 4.890317 4.671284 13 H 1.091244 5.932634 2.485300 4.299602 5.248370 14 H 4.053075 3.793505 5.923559 5.604678 4.067171 15 S 2.682691 4.783047 3.832733 3.611874 4.183299 16 O 3.075313 6.187778 4.196424 4.633019 5.566347 17 O 2.925328 4.236494 3.223895 2.278827 3.412387 18 H 4.591735 2.167028 5.977028 4.970698 2.762304 19 H 4.817105 1.803598 4.669099 2.513400 1.081168 11 12 13 14 15 11 C 0.000000 12 H 2.681185 0.000000 13 H 4.525719 2.506859 0.000000 14 H 1.079675 2.500419 4.708335 0.000000 15 S 3.603359 2.617733 3.373421 3.979506 0.000000 16 O 4.731186 2.962820 3.318420 4.874572 1.436527 17 O 4.006427 3.672138 3.801763 4.702936 1.507044 18 H 1.079622 3.760277 5.495313 1.799911 4.393413 19 H 4.068778 5.607687 5.869360 5.148100 4.830848 16 17 18 19 16 O 0.000000 17 O 2.609597 0.000000 18 H 5.630855 4.567466 0.000000 19 H 6.184617 3.777156 3.793482 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169785 -1.574745 1.205093 2 6 0 -0.644864 -1.545276 0.062143 3 6 0 -1.552901 -0.382584 -0.157884 4 6 0 -1.039892 0.919005 0.350877 5 6 0 0.307317 0.827883 0.989155 6 6 0 0.630700 -0.357139 1.703934 7 1 0 -3.444211 0.264130 -0.912887 8 1 0 0.550159 -2.510423 1.604541 9 1 0 -0.866312 -2.459264 -0.493693 10 6 0 -2.742610 -0.543068 -0.752573 11 6 0 -1.689759 2.081257 0.213058 12 1 0 0.717538 1.782053 1.355051 13 1 0 1.357327 -0.344591 2.517979 14 1 0 -1.318656 3.019600 0.597106 15 16 0 1.335161 0.390366 -0.774332 16 8 0 2.718327 0.474268 -0.395620 17 8 0 0.626949 -0.878256 -1.174602 18 1 0 -2.647860 2.176067 -0.275446 19 1 0 -3.099420 -1.493527 -1.124374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5878937 0.9660026 0.8689366 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.0843897613 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:\TSLAB\exercise\3\DA ALT ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.006368 0.011397 -0.004611 Ang= 1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.544758021061E-02 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005579808 0.006043335 0.010319628 2 6 0.012156265 0.006242379 -0.022833726 3 6 -0.002797035 0.000211623 0.002731509 4 6 0.004565817 -0.002710847 0.000203999 5 6 -0.004060643 0.003238651 0.000184325 6 6 -0.000707298 -0.007214060 -0.005282606 7 1 0.000075266 0.000131732 -0.000046518 8 1 -0.001866795 -0.000757529 -0.000210477 9 1 0.000057525 -0.000572167 0.000407339 10 6 0.001054357 -0.000094452 0.000127978 11 6 -0.000020717 -0.000230083 0.001599198 12 1 -0.000854756 -0.002283062 -0.000196045 13 1 -0.001129894 0.002400983 0.000043347 14 1 0.000240094 0.000095598 -0.000443298 15 16 0.002167814 0.005558375 -0.005759587 16 8 0.004951111 -0.000448292 0.002596199 17 8 -0.019136145 -0.009588498 0.016268497 18 1 -0.000168060 0.000043801 0.000243160 19 1 -0.000106715 -0.000067489 0.000047080 ------------------------------------------------------------------- Cartesian Forces: Max 0.022833726 RMS 0.005740109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019750983 RMS 0.002580106 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.38D-03 DEPred=-5.91D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4719D-01 Trust test= 1.25D+00 RLast= 2.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01077 0.01381 0.01417 0.01988 0.02066 Eigenvalues --- 0.02117 0.02551 0.02847 0.02867 0.02884 Eigenvalues --- 0.02885 0.03678 0.04411 0.04973 0.05560 Eigenvalues --- 0.06831 0.07889 0.10891 0.12616 0.13565 Eigenvalues --- 0.14642 0.15526 0.15556 0.15707 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17903 0.20432 Eigenvalues --- 0.21913 0.24941 0.24995 0.30231 0.31963 Eigenvalues --- 0.34199 0.34581 0.34632 0.35341 0.35805 Eigenvalues --- 0.35854 0.35895 0.36079 0.36084 0.38936 Eigenvalues --- 0.42892 0.49046 0.56935 0.57273 0.68882 Eigenvalues --- 1.04893 RFO step: Lambda=-8.51335261D-03 EMin= 1.07710383D-02 Quartic linear search produced a step of 0.64190. Iteration 1 RMS(Cart)= 0.04833607 RMS(Int)= 0.01224594 Iteration 2 RMS(Cart)= 0.01286585 RMS(Int)= 0.00099293 Iteration 3 RMS(Cart)= 0.00007359 RMS(Int)= 0.00099023 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00099023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65293 0.00656 0.01861 0.02468 0.04245 2.69538 R2 2.63469 -0.00601 -0.02165 -0.02460 -0.04741 2.58729 R3 2.05254 -0.00004 0.00087 -0.00009 0.00079 2.05332 R4 2.81867 -0.00062 0.00369 -0.00154 0.00178 2.82045 R5 2.06436 0.00025 0.00104 0.00122 0.00226 2.06662 R6 3.58150 -0.01975 -0.05892 -0.27189 -0.33040 3.25109 R7 2.81319 -0.00101 0.00087 -0.00540 -0.00568 2.80750 R8 2.53168 -0.00095 -0.00020 -0.00258 -0.00277 2.52891 R9 2.82239 -0.00447 0.01290 -0.01989 -0.00756 2.81483 R10 2.52980 -0.00025 -0.00326 -0.00107 -0.00433 2.52547 R11 2.68565 -0.00080 0.02934 -0.00147 0.02763 2.71328 R12 2.08093 -0.00234 0.01148 -0.00895 0.00254 2.08347 R13 3.94486 0.00113 0.09404 0.01165 0.10675 4.05161 R14 2.06215 -0.00070 -0.00088 -0.00317 -0.00405 2.05811 R15 2.04362 0.00006 0.00032 0.00029 0.00061 2.04423 R16 2.04311 0.00008 0.00041 0.00037 0.00078 2.04389 R17 2.04029 -0.00001 0.00047 0.00003 0.00051 2.04080 R18 2.04019 0.00003 0.00039 0.00019 0.00058 2.04077 R19 2.71464 0.00547 0.00830 0.00901 0.01732 2.73196 R20 2.84790 0.00559 0.00109 0.01312 0.01637 2.86427 A1 2.05420 -0.00089 -0.00406 -0.00656 -0.01195 2.04225 A2 2.11848 -0.00102 0.00256 -0.00969 -0.00640 2.11208 A3 2.10015 0.00189 0.00185 0.01733 0.01969 2.11984 A4 2.08257 -0.00173 -0.00325 -0.01926 -0.02332 2.05925 A5 2.11101 0.00039 -0.00291 -0.00290 -0.00731 2.10369 A6 1.72061 -0.00038 0.01310 0.01974 0.03275 1.75336 A7 2.04174 0.00099 -0.00253 0.00611 0.00166 2.04340 A8 1.60873 0.00117 0.01404 0.02441 0.03827 1.64699 A9 1.66942 0.00033 0.00140 0.00495 0.00742 1.67684 A10 2.00572 -0.00099 -0.00427 -0.00756 -0.01272 1.99300 A11 2.10915 0.00040 0.00218 0.00328 0.00586 2.11501 A12 2.16816 0.00060 0.00208 0.00451 0.00700 2.17516 A13 1.98619 0.00153 -0.00072 0.00491 0.00283 1.98902 A14 2.16109 0.00015 0.00550 0.00409 0.00985 2.17094 A15 2.13512 -0.00167 -0.00406 -0.00809 -0.01190 2.12322 A16 2.06129 -0.00038 -0.01303 -0.00764 -0.02012 2.04117 A17 2.00994 0.00025 -0.00182 0.00537 0.00188 2.01182 A18 1.66684 0.00058 0.00736 0.00441 0.01118 1.67803 A19 2.06079 -0.00032 -0.00504 -0.00516 -0.01156 2.04923 A20 1.70932 -0.00031 0.00832 -0.01323 -0.00530 1.70402 A21 1.85342 0.00053 0.02038 0.02171 0.04292 1.89635 A22 2.06352 0.00162 0.00173 0.00420 0.00471 2.06824 A23 2.09102 0.00149 0.00527 0.02184 0.02710 2.11813 A24 2.11427 -0.00298 -0.00360 -0.02117 -0.02499 2.08928 A25 2.15618 -0.00018 0.00026 -0.00161 -0.00136 2.15482 A26 2.15440 0.00013 -0.00009 0.00122 0.00113 2.15552 A27 1.97261 0.00004 -0.00017 0.00039 0.00021 1.97282 A28 2.15444 -0.00003 0.00034 -0.00019 0.00014 2.15457 A29 2.15751 0.00011 -0.00066 0.00095 0.00028 2.15779 A30 1.97105 -0.00007 0.00025 -0.00062 -0.00039 1.97067 A31 1.81227 0.00118 0.00532 -0.00546 -0.00406 1.80821 A32 1.74103 -0.00613 -0.04633 -0.04924 -0.09412 1.64691 A33 2.17933 0.00106 -0.00641 -0.00874 -0.01923 2.16010 A34 2.02450 0.00647 0.04624 0.06886 0.11691 2.14141 D1 -0.55929 -0.00121 -0.03038 -0.05099 -0.08154 -0.64083 D2 2.91957 -0.00020 0.00233 0.00262 0.00409 2.92365 D3 1.14063 -0.00045 -0.00701 -0.01523 -0.02382 1.11682 D4 2.73597 -0.00120 -0.03314 -0.06054 -0.09338 2.64259 D5 -0.06836 -0.00019 -0.00043 -0.00693 -0.00775 -0.07611 D6 -1.84729 -0.00045 -0.00977 -0.02478 -0.03566 -1.88295 D7 -0.05589 0.00078 0.00912 0.02622 0.03524 -0.02065 D8 -3.01827 0.00032 -0.00974 -0.00160 -0.01187 -3.03013 D9 2.93372 0.00051 0.01193 0.03321 0.04472 2.97844 D10 -0.02865 0.00005 -0.00693 0.00539 -0.00239 -0.03104 D11 0.56883 0.00075 0.02166 0.04135 0.06305 0.63188 D12 -2.55423 0.00035 0.02240 0.02828 0.05038 -2.50386 D13 -2.89686 -0.00030 -0.00982 -0.01163 -0.02111 -2.91797 D14 0.26326 -0.00070 -0.00909 -0.02470 -0.03379 0.22948 D15 -1.19580 0.00078 -0.00119 0.00724 0.00755 -1.18826 D16 1.96432 0.00038 -0.00045 -0.00583 -0.00512 1.95920 D17 -0.92247 0.00067 -0.00553 0.01228 0.00627 -0.91620 D18 1.17349 -0.00092 -0.00486 0.00002 -0.00373 1.16976 D19 -3.06088 0.00027 -0.00555 0.00986 0.00441 -3.05647 D20 0.00576 -0.00042 0.00631 -0.01026 -0.00416 0.00160 D21 3.10573 -0.00011 0.02099 0.01378 0.03454 3.14027 D22 3.12811 -0.00001 0.00554 0.00329 0.00899 3.13710 D23 -0.05511 0.00031 0.02022 0.02733 0.04769 -0.00742 D24 3.11560 0.00030 0.00278 0.01106 0.01409 3.12969 D25 -0.02890 0.00030 -0.00109 0.01067 0.00983 -0.01906 D26 -0.00566 -0.00013 0.00366 -0.00315 0.00026 -0.00540 D27 3.13302 -0.00012 -0.00021 -0.00353 -0.00400 3.12903 D28 -0.59400 -0.00048 -0.02091 -0.01526 -0.03661 -0.63061 D29 3.12055 0.00040 0.01692 -0.00100 0.01515 3.13569 D30 1.18705 -0.00059 -0.00968 -0.02964 -0.04080 1.14625 D31 2.58851 -0.00083 -0.03573 -0.03921 -0.07470 2.51382 D32 0.01987 0.00004 0.00210 -0.02495 -0.02294 -0.00307 D33 -1.91362 -0.00095 -0.02451 -0.05360 -0.07889 -1.99251 D34 3.12555 0.00023 -0.00208 0.00587 0.00404 3.12959 D35 0.00624 0.00003 0.00371 -0.00172 0.00223 0.00847 D36 -0.06111 0.00065 0.01398 0.03223 0.04597 -0.01514 D37 3.10276 0.00045 0.01976 0.02464 0.04416 -3.13626 D38 0.64584 0.00023 0.01481 0.00791 0.02294 0.66878 D39 -2.67747 0.00119 0.03505 0.04077 0.07479 -2.60268 D40 -3.08546 -0.00048 -0.02329 -0.00335 -0.02561 -3.11107 D41 -0.12558 0.00048 -0.00304 0.02952 0.02624 -0.09934 D42 -1.11024 -0.00017 0.00446 0.01218 0.01779 -1.09244 D43 1.84964 0.00079 0.02471 0.04504 0.06964 1.91929 D44 2.98499 0.00104 0.02225 0.04185 0.06296 3.04795 D45 -1.03327 -0.00011 -0.00576 0.00694 0.00228 -1.03099 D46 -1.21388 0.00071 0.01190 0.03245 0.04365 -1.17023 D47 1.05105 -0.00044 -0.01611 -0.00247 -0.01703 1.03402 D48 0.92177 0.00041 0.01651 0.02865 0.04389 0.96567 D49 -3.09648 -0.00074 -0.01150 -0.00627 -0.01678 -3.11327 D50 -0.09115 0.00040 0.01040 -0.00653 0.00261 -0.08854 D51 1.90814 -0.00269 -0.02728 -0.05976 -0.08458 1.82356 Item Value Threshold Converged? Maximum Force 0.019751 0.000450 NO RMS Force 0.002580 0.000300 NO Maximum Displacement 0.216462 0.001800 NO RMS Displacement 0.052898 0.001200 NO Predicted change in Energy=-5.387033D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057229 -1.252879 0.029828 2 6 0 -0.675917 -1.202312 -1.192615 3 6 0 -1.604767 -0.053555 -1.405232 4 6 0 -1.115386 1.235502 -0.852019 5 6 0 0.214932 1.142879 -0.188385 6 6 0 0.495439 -0.061109 0.541867 7 1 0 -3.477652 0.588839 -2.203455 8 1 0 0.367554 -2.202246 0.457659 9 1 0 -0.877322 -2.116573 -1.757895 10 6 0 -2.772491 -0.214788 -2.038725 11 6 0 -1.781752 2.391383 -0.928964 12 1 0 0.601538 2.089022 0.225026 13 1 0 1.147434 -0.024196 1.413465 14 1 0 -1.416325 3.318037 -0.511770 15 16 0 1.322821 0.665586 -1.960836 16 8 0 2.697258 0.663920 -1.512573 17 8 0 0.531482 -0.593003 -2.255969 18 1 0 -2.749121 2.494029 -1.397910 19 1 0 -3.105982 -1.160271 -2.444507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426333 0.000000 3 C 2.502001 1.492518 0.000000 4 C 2.888723 2.500415 1.485667 0.000000 5 C 2.410839 2.702224 2.494690 1.489542 0.000000 6 C 1.369134 2.383872 2.863934 2.493767 1.435806 7 H 4.568902 3.475592 2.134837 2.797295 4.242953 8 H 1.086572 2.193651 3.460822 3.966419 3.410356 9 H 2.194381 1.093609 2.215760 3.480474 3.778943 10 C 3.655661 2.467129 1.338240 2.501521 3.767189 11 C 4.193063 3.769220 2.497173 1.336422 2.468596 12 H 3.391560 3.804534 3.480827 2.199170 1.102524 13 H 2.147711 3.391787 3.939611 3.440874 2.190330 14 H 4.833008 4.630908 3.493053 2.131498 2.738045 15 S 3.040555 2.841507 3.065393 2.738455 2.144018 16 O 3.608722 3.868269 4.362765 3.911431 2.853913 17 O 2.425947 1.720405 2.361846 2.833140 2.718161 18 H 4.894216 4.243024 2.792809 2.133301 3.474790 19 H 4.017065 2.733901 2.135078 3.498317 4.628505 6 7 8 9 10 6 C 0.000000 7 H 4.872851 0.000000 8 H 2.146605 5.445852 0.000000 9 H 3.376139 3.778822 2.542781 0.000000 10 C 4.166825 1.081760 4.476807 2.699503 0.000000 11 C 3.655633 2.783805 5.257724 4.671915 3.000876 12 H 2.175938 4.978741 4.303934 4.879143 4.670779 13 H 1.089103 5.903334 2.503134 4.305254 5.226830 14 H 4.022887 3.815677 5.881797 5.601637 4.080640 15 S 2.734258 4.807214 3.871190 3.552777 4.189595 16 O 3.097482 6.213894 4.186196 4.535300 5.564810 17 O 2.848174 4.180031 3.159164 2.134027 3.332638 18 H 4.562743 2.193037 5.933953 4.989075 2.783680 19 H 4.805915 1.804337 4.644753 2.520491 1.081580 11 12 13 14 15 11 C 0.000000 12 H 2.665180 0.000000 13 H 4.461180 2.485172 0.000000 14 H 1.079943 2.474897 4.631405 0.000000 15 S 3.698852 2.706365 3.448546 4.078996 0.000000 16 O 4.835934 3.072818 3.381887 4.996750 1.445690 17 O 4.002318 3.654245 3.763999 4.704510 1.515707 18 H 1.079930 3.744978 5.424797 1.800161 4.498978 19 H 4.082242 5.606248 5.853731 5.161943 4.814768 16 17 18 19 16 O 0.000000 17 O 2.612103 0.000000 18 H 5.746781 4.585671 0.000000 19 H 6.154167 3.686256 3.817934 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199032 -1.452389 1.316647 2 6 0 -0.553772 -1.517879 0.106927 3 6 0 -1.529476 -0.423168 -0.170958 4 6 0 -1.082118 0.919966 0.279675 5 6 0 0.260591 0.925551 0.924530 6 6 0 0.598412 -0.211116 1.734099 7 1 0 -3.437584 0.089100 -0.979808 8 1 0 0.552254 -2.356026 1.805844 9 1 0 -0.728091 -2.477527 -0.387713 10 6 0 -2.699452 -0.673484 -0.770445 11 6 0 -1.793805 2.041435 0.131924 12 1 0 0.616440 1.912946 1.262143 13 1 0 1.261487 -0.086847 2.589103 14 1 0 -1.458305 3.008885 0.475083 15 16 0 1.359420 0.363282 -0.828536 16 8 0 2.739459 0.445608 -0.405767 17 8 0 0.613054 -0.942158 -1.018620 18 1 0 -2.771346 2.073535 -0.325932 19 1 0 -3.002144 -1.657677 -1.101439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6014836 0.9585962 0.8695182 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7845284028 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:\TSLAB\exercise\3\DA ALT ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999343 0.033542 0.005541 -0.012544 Ang= 4.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344868623296E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9999 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 0.004753856 -0.003019918 0.013248649 2 6 0.023440254 0.009464559 -0.032367549 3 6 -0.009969015 0.002405111 0.003559879 4 6 0.005834228 -0.001815854 0.003684164 5 6 0.007259911 0.002929706 -0.013863081 6 6 0.001871631 0.001240191 0.000174023 7 1 0.000128307 0.000033446 -0.000101762 8 1 -0.002575031 -0.000468009 -0.000523045 9 1 -0.002041608 -0.002803305 0.001887917 10 6 0.000317329 0.000093073 -0.000445992 11 6 -0.003071927 0.002461585 -0.000626383 12 1 -0.000401161 -0.004471818 -0.002706635 13 1 0.000024806 0.001200487 0.000617561 14 1 -0.000081526 -0.000115522 -0.000157101 15 16 0.003205089 0.020078182 0.023612206 16 8 -0.002602859 0.000182918 -0.000372015 17 8 -0.026256962 -0.027827551 0.004227445 18 1 0.000307561 0.000284966 -0.000251255 19 1 -0.000142883 0.000147752 0.000402973 ------------------------------------------------------------------- Cartesian Forces: Max 0.032367549 RMS 0.009223840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021929841 RMS 0.004063740 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.90D-03 DEPred=-5.39D-03 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 8.4853D-01 1.4629D+00 Trust test= 1.65D+00 RLast= 4.88D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00649 0.01101 0.01412 0.01530 0.02004 Eigenvalues --- 0.02071 0.02311 0.02605 0.02867 0.02883 Eigenvalues --- 0.02886 0.02899 0.04540 0.04843 0.05834 Eigenvalues --- 0.07001 0.07918 0.10655 0.12340 0.13158 Eigenvalues --- 0.14196 0.14906 0.15719 0.15865 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.17865 0.21710 Eigenvalues --- 0.24812 0.25000 0.27983 0.30527 0.32944 Eigenvalues --- 0.34476 0.34593 0.34932 0.35339 0.35851 Eigenvalues --- 0.35889 0.36068 0.36080 0.36383 0.39892 Eigenvalues --- 0.44509 0.49153 0.57217 0.57264 0.81911 Eigenvalues --- 1.08156 RFO step: Lambda=-9.24085212D-03 EMin= 6.49381585D-03 Quartic linear search produced a step of 0.57275. Iteration 1 RMS(Cart)= 0.04562681 RMS(Int)= 0.03270880 Iteration 2 RMS(Cart)= 0.02316039 RMS(Int)= 0.01065467 Iteration 3 RMS(Cart)= 0.01128878 RMS(Int)= 0.00168841 Iteration 4 RMS(Cart)= 0.00005440 RMS(Int)= 0.00168779 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00168779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69538 0.01216 0.02431 0.06491 0.08834 2.78372 R2 2.58729 0.00283 -0.02715 -0.03310 -0.06138 2.52591 R3 2.05332 -0.00053 0.00045 -0.00055 -0.00010 2.05322 R4 2.82045 0.00677 0.00102 0.02663 0.02727 2.84772 R5 2.06662 0.00174 0.00129 0.00737 0.00867 2.07529 R6 3.25109 -0.02184 -0.18924 -0.36417 -0.55323 2.69787 R7 2.80750 0.00218 -0.00325 0.00144 -0.00387 2.80363 R8 2.52891 -0.00023 -0.00159 -0.00189 -0.00347 2.52543 R9 2.81483 -0.00120 -0.00433 0.00018 -0.00538 2.80945 R10 2.52547 0.00375 -0.00248 0.00250 0.00002 2.52549 R11 2.71328 0.00131 0.01583 0.03865 0.05430 2.76758 R12 2.08347 -0.00499 0.00145 -0.00476 -0.00331 2.08016 R13 4.05161 -0.01857 0.06114 -0.00932 0.05377 4.10538 R14 2.05811 0.00055 -0.00232 -0.00077 -0.00308 2.05502 R15 2.04423 -0.00004 0.00035 0.00041 0.00075 2.04498 R16 2.04389 -0.00024 0.00045 -0.00003 0.00042 2.04430 R17 2.04080 -0.00019 0.00029 0.00006 0.00035 2.04115 R18 2.04077 -0.00014 0.00033 0.00017 0.00050 2.04127 R19 2.73196 -0.00259 0.00992 0.01266 0.02258 2.75454 R20 2.86427 0.02193 0.00938 0.04349 0.05547 2.91974 A1 2.04225 -0.00122 -0.00685 -0.01422 -0.02394 2.01831 A2 2.11208 -0.00139 -0.00367 -0.00984 -0.01199 2.10009 A3 2.11984 0.00262 0.01128 0.02391 0.03644 2.15629 A4 2.05925 -0.00375 -0.01335 -0.03287 -0.05049 2.00877 A5 2.10369 0.00026 -0.00419 -0.01483 -0.02403 2.07966 A6 1.75336 0.00148 0.01876 0.03821 0.05741 1.81077 A7 2.04340 0.00189 0.00095 0.00131 -0.00488 2.03852 A8 1.64699 0.00268 0.02192 0.05315 0.07620 1.72319 A9 1.67684 -0.00018 0.00425 0.02183 0.02766 1.70450 A10 1.99300 -0.00064 -0.00728 -0.01431 -0.02369 1.96931 A11 2.11501 0.00068 0.00336 0.00850 0.01267 2.12768 A12 2.17516 -0.00003 0.00401 0.00594 0.01076 2.18592 A13 1.98902 0.00203 0.00162 -0.00004 -0.00125 1.98777 A14 2.17094 -0.00263 0.00564 0.00165 0.00851 2.17945 A15 2.12322 0.00061 -0.00681 -0.00166 -0.00726 2.11596 A16 2.04117 0.00054 -0.01152 -0.01263 -0.02435 2.01682 A17 2.01182 0.00010 0.00108 0.00496 0.00404 2.01586 A18 1.67803 0.00109 0.00641 0.01061 0.01625 1.69427 A19 2.04923 -0.00072 -0.00662 -0.00942 -0.01659 2.03264 A20 1.70402 -0.00079 -0.00303 -0.00866 -0.01173 1.69229 A21 1.89635 -0.00004 0.02458 0.02473 0.04984 1.94619 A22 2.06824 0.00083 0.00270 -0.00204 -0.00178 2.06646 A23 2.11813 0.00059 0.01552 0.02098 0.03733 2.15545 A24 2.08928 -0.00136 -0.01431 -0.01899 -0.03270 2.05658 A25 2.15482 -0.00011 -0.00078 -0.00097 -0.00175 2.15308 A26 2.15552 0.00011 0.00064 0.00106 0.00171 2.15723 A27 1.97282 0.00000 0.00012 -0.00008 0.00004 1.97286 A28 2.15457 -0.00006 0.00008 -0.00003 0.00004 2.15461 A29 2.15779 0.00026 0.00016 0.00128 0.00143 2.15922 A30 1.97067 -0.00019 -0.00022 -0.00116 -0.00138 1.96928 A31 1.80821 -0.00155 -0.00233 0.00315 -0.00350 1.80471 A32 1.64691 0.00399 -0.05391 -0.04353 -0.09369 1.55322 A33 2.16010 0.00019 -0.01102 -0.00132 -0.01750 2.14260 A34 2.14141 -0.00508 0.06696 0.06933 0.13728 2.27868 D1 -0.64083 -0.00214 -0.04670 -0.08546 -0.13100 -0.77183 D2 2.92365 0.00159 0.00234 0.03550 0.03541 2.95906 D3 1.11682 0.00076 -0.01364 -0.01082 -0.02660 1.09022 D4 2.64259 -0.00243 -0.05348 -0.08629 -0.13797 2.50462 D5 -0.07611 0.00130 -0.00444 0.03467 0.02844 -0.04767 D6 -1.88295 0.00047 -0.02042 -0.01165 -0.03356 -1.91651 D7 -0.02065 0.00151 0.02018 0.02308 0.04332 0.02267 D8 -3.03013 0.00109 -0.00680 0.02500 0.01759 -3.01254 D9 2.97844 0.00145 0.02561 0.02097 0.04612 3.02456 D10 -0.03104 0.00103 -0.00137 0.02288 0.02039 -0.01065 D11 0.63188 0.00239 0.03611 0.09006 0.12469 0.75657 D12 -2.50386 0.00153 0.02885 0.06759 0.09464 -2.40921 D13 -2.91797 -0.00154 -0.01209 -0.03027 -0.04197 -2.95994 D14 0.22948 -0.00240 -0.01935 -0.05274 -0.07202 0.15746 D15 -1.18826 -0.00003 0.00432 0.02287 0.02982 -1.15843 D16 1.95920 -0.00089 -0.00293 0.00041 -0.00023 1.95897 D17 -0.91620 0.00112 0.00359 0.01006 0.01293 -0.90327 D18 1.16976 -0.00179 -0.00213 -0.00303 -0.00236 1.16740 D19 -3.05647 0.00053 0.00253 0.00996 0.01316 -3.04330 D20 0.00160 -0.00197 -0.00238 -0.03426 -0.03718 -0.03558 D21 3.14027 -0.00206 0.01978 -0.05615 -0.03708 3.10319 D22 3.13710 -0.00107 0.00515 -0.01089 -0.00594 3.13116 D23 -0.00742 -0.00116 0.02731 -0.03279 -0.00584 -0.01326 D24 3.12969 0.00061 0.00807 0.01819 0.02678 -3.12671 D25 -0.01906 0.00080 0.00563 0.02083 0.02698 0.00792 D26 -0.00540 -0.00035 0.00015 -0.00665 -0.00702 -0.01242 D27 3.12903 -0.00015 -0.00229 -0.00401 -0.00682 3.12220 D28 -0.63061 -0.00102 -0.02097 -0.02923 -0.05091 -0.68152 D29 3.13569 -0.00062 0.00868 0.00004 0.00797 -3.13952 D30 1.14625 -0.00122 -0.02337 -0.03611 -0.06100 1.08525 D31 2.51382 -0.00093 -0.04278 -0.00801 -0.05103 2.46279 D32 -0.00307 -0.00054 -0.01314 0.02126 0.00785 0.00478 D33 -1.99251 -0.00113 -0.04518 -0.01488 -0.06112 -2.05363 D34 3.12959 0.00011 0.00231 0.01506 0.01758 -3.13602 D35 0.00847 -0.00031 0.00128 0.00885 0.01033 0.01880 D36 -0.01514 0.00002 0.02633 -0.00844 0.01769 0.00255 D37 -3.13626 -0.00040 0.02529 -0.01465 0.01045 -3.12582 D38 0.66878 0.00080 0.01314 0.03769 0.05112 0.71991 D39 -2.60268 0.00136 0.04284 0.03889 0.08069 -2.52198 D40 -3.11107 0.00070 -0.01467 0.01293 -0.00092 -3.11198 D41 -0.09934 0.00126 0.01503 0.01414 0.02865 -0.07069 D42 -1.09244 -0.00014 0.01019 0.03320 0.04436 -1.04808 D43 1.91929 0.00042 0.03989 0.03440 0.07393 1.99321 D44 3.04795 0.00000 0.03606 0.02380 0.05882 3.10677 D45 -1.03099 0.00120 0.00131 0.00775 0.01036 -1.02063 D46 -1.17023 0.00063 0.02500 0.01137 0.03482 -1.13541 D47 1.03402 0.00183 -0.00975 -0.00468 -0.01364 1.02038 D48 0.96567 -0.00058 0.02514 0.00585 0.02907 0.99473 D49 -3.11327 0.00062 -0.00961 -0.01020 -0.01940 -3.13266 D50 -0.08854 -0.00082 0.00150 -0.00810 -0.00824 -0.09678 D51 1.82356 0.00024 -0.04844 -0.03665 -0.08200 1.74156 Item Value Threshold Converged? Maximum Force 0.021930 0.000450 NO RMS Force 0.004064 0.000300 NO Maximum Displacement 0.238996 0.001800 NO RMS Displacement 0.059956 0.001200 NO Predicted change in Energy=-1.185104D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077800 -1.222715 0.033636 2 6 0 -0.583529 -1.149202 -1.280598 3 6 0 -1.590570 -0.037885 -1.428034 4 6 0 -1.116715 1.247688 -0.858923 5 6 0 0.223978 1.166241 -0.221603 6 6 0 0.487856 -0.056003 0.540869 7 1 0 -3.498127 0.559615 -2.170913 8 1 0 0.319682 -2.186583 0.472918 9 1 0 -0.787396 -2.078177 -1.829669 10 6 0 -2.763798 -0.224435 -2.040164 11 6 0 -1.797625 2.397044 -0.896282 12 1 0 0.600655 2.105506 0.211524 13 1 0 1.090654 0.027943 1.442080 14 1 0 -1.427964 3.321914 -0.478380 15 16 0 1.334176 0.609487 -2.004049 16 8 0 2.712381 0.537448 -1.534927 17 8 0 0.432149 -0.637167 -2.143385 18 1 0 -2.779118 2.498448 -1.335843 19 1 0 -3.075517 -1.170899 -2.461268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473083 0.000000 3 C 2.514708 1.506949 0.000000 4 C 2.885553 2.491421 1.483618 0.000000 5 C 2.406995 2.671108 2.489574 1.486697 0.000000 6 C 1.336655 2.379222 2.862999 2.496733 1.464540 7 H 4.563331 3.493937 2.132522 2.804619 4.245217 8 H 1.086517 2.228625 3.446678 3.953638 3.425340 9 H 2.225373 1.098196 2.229168 3.480255 3.759655 10 C 3.656759 2.487108 1.336401 2.505067 3.764034 11 C 4.181462 3.767969 2.500902 1.336434 2.461087 12 H 3.373733 3.771187 3.476168 2.197969 1.100773 13 H 2.138629 3.406103 3.928211 3.413922 2.194240 14 H 4.814886 4.620336 3.495215 2.131690 2.727961 15 S 3.014565 2.700734 3.050414 2.779475 2.172471 16 O 3.535475 3.711131 4.342559 3.952644 2.883114 17 O 2.282072 1.427650 2.227613 2.757082 2.643646 18 H 4.887177 4.257818 2.802522 2.134347 3.469134 19 H 4.021273 2.757617 2.134563 3.500568 4.622228 6 7 8 9 10 6 C 0.000000 7 H 4.860124 0.000000 8 H 2.138287 5.395101 0.000000 9 H 3.366735 3.797691 2.557202 0.000000 10 C 4.154919 1.082159 4.435477 2.717873 0.000000 11 C 3.647776 2.809366 5.231381 4.681814 3.018958 12 H 2.189364 4.986561 4.309212 4.857608 4.671003 13 H 1.087471 5.864580 2.537282 4.320550 5.200626 14 H 4.014917 3.844546 5.856857 5.603328 4.098806 15 S 2.763285 4.835440 3.870733 3.428559 4.182119 16 O 3.099939 6.243026 4.144490 4.379133 5.551960 17 O 2.747012 4.108542 3.042759 1.913692 3.224141 18 H 4.551965 2.230109 5.901160 5.015607 2.812542 19 H 4.790975 1.804877 4.600917 2.541174 1.081800 11 12 13 14 15 11 C 0.000000 12 H 2.657814 0.000000 13 H 4.407123 2.463866 0.000000 14 H 1.080128 2.463921 4.569665 0.000000 15 S 3.772359 2.772164 3.503327 4.161051 0.000000 16 O 4.919971 3.157259 3.428143 5.100195 1.457639 17 O 3.966560 3.618874 3.705612 4.680447 1.545061 18 H 1.080196 3.737861 5.366132 1.799710 4.575354 19 H 4.100293 5.602935 5.833551 5.179926 4.777469 16 17 18 19 16 O 0.000000 17 O 2.636171 0.000000 18 H 5.834527 4.560312 0.000000 19 H 6.105433 3.562252 3.849485 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274082 -1.296140 1.420906 2 6 0 -0.401830 -1.466502 0.123180 3 6 0 -1.498955 -0.473362 -0.161225 4 6 0 -1.128969 0.914908 0.208829 5 6 0 0.219037 1.035075 0.824220 6 6 0 0.589866 -0.039180 1.747984 7 1 0 -3.455614 -0.145742 -0.943400 8 1 0 0.598859 -2.163889 1.988399 9 1 0 -0.532254 -2.478295 -0.283387 10 6 0 -2.657594 -0.840633 -0.716775 11 6 0 -1.903363 1.987862 0.021373 12 1 0 0.519860 2.054338 1.111119 13 1 0 1.190971 0.222260 2.615690 14 1 0 -1.608459 2.990166 0.295404 15 16 0 1.357019 0.319365 -0.882352 16 8 0 2.740243 0.427635 -0.435497 17 8 0 0.560649 -1.003364 -0.824092 18 1 0 -2.893461 1.944983 -0.408382 19 1 0 -2.892989 -1.859996 -0.992052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6299354 0.9629983 0.8754122 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 351.5677132448 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:\TSLAB\exercise\3\DA ALT ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999012 0.041215 -0.000385 -0.016629 Ang= 5.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.445527206818E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9999 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 -0.005532449 -0.022395662 0.010528168 2 6 -0.006088642 -0.005708120 0.002925930 3 6 -0.022727983 0.003599845 0.007524676 4 6 0.004462661 0.000768055 0.004150950 5 6 0.018251668 -0.003237846 -0.023552896 6 6 0.007919481 0.021774517 0.007177930 7 1 0.000321642 -0.000207332 -0.000278867 8 1 -0.003618311 0.000451649 -0.000828429 9 1 -0.010242150 -0.010710759 0.005551390 10 6 0.000506170 0.000571546 0.000246741 11 6 -0.003963205 0.002557834 -0.001778694 12 1 0.000497392 -0.005092484 -0.004098441 13 1 -0.000371344 0.000178063 0.001595421 14 1 -0.000306440 -0.000382066 0.000257419 15 16 0.007985796 0.036621811 0.046797382 16 8 -0.011965570 0.000079761 -0.004501492 17 8 0.024327732 -0.019335474 -0.052219768 18 1 0.000521071 0.000107362 -0.000362154 19 1 0.000022481 0.000359297 0.000864734 ------------------------------------------------------------------- Cartesian Forces: Max 0.052219768 RMS 0.013650263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046909727 RMS 0.008340945 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.01D-03 DEPred=-1.19D-02 R= 8.49D-02 Trust test= 8.49D-02 RLast= 7.10D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01092 0.01374 0.01517 0.01980 0.02050 Eigenvalues --- 0.02074 0.02513 0.02855 0.02866 0.02884 Eigenvalues --- 0.02885 0.03677 0.04857 0.05563 0.05893 Eigenvalues --- 0.07898 0.09813 0.11732 0.12408 0.13588 Eigenvalues --- 0.13688 0.15352 0.15756 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.17028 0.17552 0.21341 Eigenvalues --- 0.24631 0.24988 0.26470 0.30678 0.31880 Eigenvalues --- 0.34479 0.34622 0.34989 0.35215 0.35361 Eigenvalues --- 0.35853 0.35897 0.36080 0.36082 0.39786 Eigenvalues --- 0.43183 0.49568 0.57126 0.57265 0.70047 Eigenvalues --- 1.07032 RFO step: Lambda=-1.14437094D-02 EMin= 1.09165163D-02 Quartic linear search produced a step of -0.39241. Iteration 1 RMS(Cart)= 0.04531222 RMS(Int)= 0.00118993 Iteration 2 RMS(Cart)= 0.00142387 RMS(Int)= 0.00040191 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00040191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78372 0.01269 -0.03467 0.04569 0.01093 2.79465 R2 2.52591 0.02223 0.02408 0.00285 0.02682 2.55274 R3 2.05322 -0.00154 0.00004 -0.00229 -0.00225 2.05097 R4 2.84772 0.01626 -0.01070 0.02745 0.01679 2.86451 R5 2.07529 0.00819 -0.00340 0.01506 0.01166 2.08695 R6 2.69787 0.04691 0.21709 -0.05576 0.16145 2.85932 R7 2.80363 0.00669 0.00152 0.00226 0.00434 2.80797 R8 2.52543 -0.00123 0.00136 -0.00321 -0.00185 2.52359 R9 2.80945 0.00446 0.00211 -0.00431 -0.00180 2.80765 R10 2.52549 0.00393 -0.00001 0.00260 0.00259 2.52808 R11 2.76758 0.00066 -0.02131 0.01309 -0.00821 2.75937 R12 2.08016 -0.00579 0.00130 -0.01284 -0.01155 2.06861 R13 4.10538 -0.02794 -0.02110 -0.05990 -0.08142 4.02396 R14 2.05502 0.00113 0.00121 -0.00068 0.00053 2.05556 R15 2.04498 -0.00033 -0.00030 -0.00018 -0.00047 2.04451 R16 2.04430 -0.00066 -0.00016 -0.00065 -0.00081 2.04349 R17 2.04115 -0.00033 -0.00014 -0.00035 -0.00049 2.04066 R18 2.04127 -0.00032 -0.00020 -0.00023 -0.00042 2.04085 R19 2.75454 -0.01277 -0.00886 0.00290 -0.00596 2.74858 R20 2.91974 0.02970 -0.02177 0.03882 0.01672 2.93646 A1 2.01831 -0.00164 0.00939 -0.01749 -0.00752 2.01079 A2 2.10009 -0.00127 0.00471 -0.00867 -0.00437 2.09572 A3 2.15629 0.00306 -0.01430 0.02882 0.01417 2.17046 A4 2.00877 -0.00803 0.01981 -0.06015 -0.04023 1.96854 A5 2.07966 -0.00060 0.00943 -0.02931 -0.02083 2.05883 A6 1.81077 0.00334 -0.02253 0.04036 0.01849 1.82926 A7 2.03852 0.00256 0.00192 -0.01093 -0.00940 2.02912 A8 1.72319 0.00352 -0.02990 0.05909 0.02858 1.75177 A9 1.70450 0.00387 -0.01085 0.07495 0.06388 1.76838 A10 1.96931 0.00022 0.00930 -0.01736 -0.00800 1.96131 A11 2.12768 0.00043 -0.00497 0.00928 0.00424 2.13192 A12 2.18592 -0.00067 -0.00422 0.00733 0.00307 2.18899 A13 1.98777 0.00494 0.00049 0.00655 0.00732 1.99509 A14 2.17945 -0.00583 -0.00334 -0.00484 -0.00849 2.17096 A15 2.11596 0.00089 0.00285 -0.00163 0.00090 2.11686 A16 2.01682 -0.00359 0.00955 -0.02191 -0.01258 2.00424 A17 2.01586 0.00159 -0.00158 0.00229 0.00140 2.01726 A18 1.69427 0.00637 -0.00638 0.03871 0.03260 1.72687 A19 2.03264 -0.00076 0.00651 -0.01302 -0.00668 2.02597 A20 1.69229 0.00494 0.00460 0.01415 0.01872 1.71102 A21 1.94619 -0.00724 -0.01956 -0.00538 -0.02481 1.92138 A22 2.06646 0.00173 0.00070 -0.00032 0.00085 2.06731 A23 2.15545 -0.00082 -0.01465 0.02231 0.00699 2.16245 A24 2.05658 -0.00070 0.01283 -0.01677 -0.00457 2.05202 A25 2.15308 0.00018 0.00069 -0.00060 0.00009 2.15316 A26 2.15723 -0.00021 -0.00067 0.00030 -0.00037 2.15685 A27 1.97286 0.00004 -0.00002 0.00032 0.00030 1.97317 A28 2.15461 0.00000 -0.00002 -0.00006 -0.00008 2.15454 A29 2.15922 0.00002 -0.00056 0.00076 0.00020 2.15942 A30 1.96928 -0.00001 0.00054 -0.00062 -0.00008 1.96921 A31 1.80471 -0.00529 0.00137 -0.00462 -0.00233 1.80238 A32 1.55322 0.02023 0.03676 0.00157 0.03739 1.59061 A33 2.14260 -0.00133 0.00687 -0.01412 -0.00582 2.13677 A34 2.27868 -0.03013 -0.05387 -0.00771 -0.06178 2.21691 D1 -0.77183 -0.00330 0.05141 -0.11419 -0.06266 -0.83450 D2 2.95906 0.00620 -0.01390 0.05967 0.04564 3.00471 D3 1.09022 -0.00047 0.01044 -0.04599 -0.03557 1.05465 D4 2.50462 -0.00474 0.05414 -0.13747 -0.08305 2.42157 D5 -0.04767 0.00476 -0.01116 0.03639 0.02525 -0.02241 D6 -1.91651 -0.00192 0.01317 -0.06928 -0.05596 -1.97247 D7 0.02267 0.00142 -0.01700 0.04382 0.02696 0.04963 D8 -3.01254 -0.00093 -0.00690 -0.01410 -0.02075 -3.03329 D9 3.02456 0.00252 -0.01810 0.06455 0.04664 3.07120 D10 -0.01065 0.00018 -0.00800 0.00663 -0.00108 -0.01173 D11 0.75657 0.00472 -0.04893 0.12370 0.07484 0.83141 D12 -2.40921 0.00401 -0.03714 0.09134 0.05427 -2.35495 D13 -2.95994 -0.00554 0.01647 -0.05182 -0.03527 -2.99521 D14 0.15746 -0.00625 0.02826 -0.08418 -0.05584 0.10162 D15 -1.15843 0.00158 -0.01170 0.06443 0.05216 -1.10627 D16 1.95897 0.00088 0.00009 0.03207 0.03159 1.99056 D17 -0.90327 0.00196 -0.00507 0.03324 0.02836 -0.87491 D18 1.16740 -0.00437 0.00093 0.00248 0.00161 1.16901 D19 -3.04330 0.00009 -0.00517 0.02382 0.01816 -3.02514 D20 -0.03558 -0.00280 0.01459 -0.06524 -0.05085 -0.08644 D21 3.10319 -0.00144 0.01455 -0.03738 -0.02295 3.08023 D22 3.13116 -0.00208 0.00233 -0.03162 -0.02949 3.10167 D23 -0.01326 -0.00073 0.00229 -0.00376 -0.00159 -0.01485 D24 -3.12671 0.00067 -0.01051 0.02883 0.01828 -3.10843 D25 0.00792 0.00095 -0.01059 0.03248 0.02185 0.02976 D26 -0.01242 -0.00011 0.00275 -0.00803 -0.00523 -0.01765 D27 3.12220 0.00017 0.00268 -0.00438 -0.00165 3.12055 D28 -0.68152 -0.00249 0.01998 -0.01076 0.00938 -0.67214 D29 -3.13952 0.00153 -0.00313 0.03823 0.03543 -3.10409 D30 1.08525 0.00556 0.02394 0.02021 0.04418 1.12943 D31 2.46279 -0.00378 0.02003 -0.03748 -0.01755 2.44524 D32 0.00478 0.00024 -0.00308 0.01151 0.00851 0.01329 D33 -2.05363 0.00427 0.02399 -0.00651 0.01725 -2.03638 D34 -3.13602 -0.00111 -0.00690 -0.00419 -0.01110 3.13607 D35 0.01880 -0.00120 -0.00405 -0.01166 -0.01572 0.00308 D36 0.00255 0.00035 -0.00694 0.02561 0.01867 0.02122 D37 -3.12582 0.00025 -0.00410 0.01814 0.01405 -3.11177 D38 0.71991 0.00232 -0.02006 0.02300 0.00310 0.72301 D39 -2.52198 0.00451 -0.03167 0.07996 0.04846 -2.47352 D40 -3.11198 -0.00082 0.00036 -0.02041 -0.01988 -3.13186 D41 -0.07069 0.00138 -0.01124 0.03655 0.02549 -0.04520 D42 -1.04808 -0.00662 -0.01741 -0.02317 -0.04033 -1.08841 D43 1.99321 -0.00443 -0.02901 0.03379 0.00504 1.99825 D44 3.10677 0.00153 -0.02308 0.04209 0.01898 3.12575 D45 -1.02063 0.00497 -0.00407 0.02725 0.02323 -0.99739 D46 -1.13541 0.00011 -0.01366 0.03018 0.01732 -1.11808 D47 1.02038 0.00355 0.00535 0.01533 0.02157 1.04195 D48 0.99473 -0.00092 -0.01141 0.02085 0.00993 1.00466 D49 -3.13266 0.00252 0.00761 0.00600 0.01417 -3.11849 D50 -0.09678 -0.00125 0.00323 -0.02596 -0.02210 -0.11888 D51 1.74156 0.00558 0.03218 -0.03270 -0.00109 1.74047 Item Value Threshold Converged? Maximum Force 0.046910 0.000450 NO RMS Force 0.008341 0.000300 NO Maximum Displacement 0.157759 0.001800 NO RMS Displacement 0.045228 0.001200 NO Predicted change in Energy=-1.083197D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058318 -1.232319 0.014302 2 6 0 -0.566865 -1.153292 -1.323587 3 6 0 -1.598439 -0.047273 -1.425222 4 6 0 -1.100588 1.242365 -0.880319 5 6 0 0.241962 1.162081 -0.249011 6 6 0 0.486347 -0.055021 0.519828 7 1 0 -3.528873 0.545363 -2.107412 8 1 0 0.243030 -2.198871 0.472111 9 1 0 -0.812943 -2.099651 -1.836889 10 6 0 -2.789904 -0.237202 -1.997671 11 6 0 -1.786536 2.390526 -0.910632 12 1 0 0.613264 2.092607 0.192060 13 1 0 1.051274 0.038583 1.444653 14 1 0 -1.411723 3.318624 -0.505332 15 16 0 1.388492 0.660949 -1.971982 16 8 0 2.746368 0.579162 -1.457196 17 8 0 0.515632 -0.599657 -2.224208 18 1 0 -2.774970 2.487460 -1.334829 19 1 0 -3.114871 -1.186167 -2.401677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478867 0.000000 3 C 2.494275 1.515833 0.000000 4 C 2.875321 2.494097 1.485914 0.000000 5 C 2.415825 2.677660 2.496615 1.485745 0.000000 6 C 1.350850 2.390320 2.851247 2.482334 1.460196 7 H 4.530978 3.503327 2.131473 2.808582 4.248905 8 H 1.085324 2.230179 3.408849 3.934016 3.437443 9 H 2.222222 1.104368 2.235783 3.488099 3.777972 10 C 3.626384 2.497100 1.335425 2.508263 3.769352 11 C 4.169412 3.770514 2.498609 1.337803 2.462037 12 H 3.375603 3.771704 3.476538 2.193216 1.094663 13 H 2.155703 3.420832 3.906985 3.388967 2.187632 14 H 4.810626 4.623998 3.494327 2.132667 2.729662 15 S 3.049451 2.745051 3.118057 2.779441 2.129388 16 O 3.559830 3.741225 4.389851 3.946099 2.841048 17 O 2.370723 1.513086 2.326543 2.794862 2.660831 18 H 4.866665 4.258042 2.795938 2.135508 3.469512 19 H 3.988510 2.766893 2.133099 3.502804 4.627804 6 7 8 9 10 6 C 0.000000 7 H 4.835787 0.000000 8 H 2.158141 5.330291 0.000000 9 H 3.379760 3.800731 2.540945 0.000000 10 C 4.135796 1.081909 4.375689 2.720834 0.000000 11 C 3.632205 2.805823 5.205159 4.686952 3.015519 12 H 2.176200 4.983857 4.316512 4.870906 4.669527 13 H 1.087753 5.818224 2.570077 4.337726 5.165298 14 H 4.004385 3.839265 5.842632 5.611531 4.095162 15 S 2.745103 4.920587 3.932459 3.533479 4.273912 16 O 3.068959 6.308928 4.207897 4.470895 5.622177 17 O 2.797717 4.205084 3.146733 2.040859 3.333055 18 H 4.532124 2.221934 5.859611 5.014299 2.804169 19 H 4.773201 1.804490 4.534284 2.540140 1.081369 11 12 13 14 15 11 C 0.000000 12 H 2.657767 0.000000 13 H 4.374034 2.445375 0.000000 14 H 1.079870 2.467802 4.541747 0.000000 15 S 3.768117 2.708081 3.489191 4.129831 0.000000 16 O 4.911924 3.092037 3.403865 5.069558 1.454484 17 O 3.995830 3.618863 3.762287 4.692777 1.553908 18 H 1.079972 3.737302 5.325661 1.799261 4.590917 19 H 4.096391 5.601501 5.800951 5.175903 4.886384 16 17 18 19 16 O 0.000000 17 O 2.637064 0.000000 18 H 5.843094 4.598842 0.000000 19 H 6.193752 3.681853 3.840472 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186762 -1.356260 1.382361 2 6 0 -0.452618 -1.475935 0.054235 3 6 0 -1.538752 -0.442552 -0.169781 4 6 0 -1.101200 0.927779 0.202619 5 6 0 0.248856 0.992276 0.819568 6 6 0 0.559846 -0.105562 1.730727 7 1 0 -3.501857 -0.034139 -0.892687 8 1 0 0.423118 -2.247707 1.954538 9 1 0 -0.655537 -2.489970 -0.333302 10 6 0 -2.723982 -0.760128 -0.696786 11 6 0 -1.843656 2.028570 0.039109 12 1 0 0.577030 1.987616 1.135617 13 1 0 1.127043 0.130468 2.628382 14 1 0 -1.512149 3.017188 0.319923 15 16 0 1.404616 0.335044 -0.843728 16 8 0 2.769090 0.384181 -0.342410 17 8 0 0.593508 -0.987942 -0.923984 18 1 0 -2.839162 2.023658 -0.379560 19 1 0 -3.004658 -1.766852 -0.974430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6400808 0.9512549 0.8593544 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 350.3372776849 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:\TSLAB\exercise\3\DA ALT ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.014919 0.006214 0.012736 Ang= -2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.164346967676E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001488642 -0.004501651 0.002683447 2 6 0.010278117 0.007059817 -0.006976315 3 6 -0.004285327 0.000765051 -0.000315372 4 6 -0.000954815 0.001104397 0.003746570 5 6 0.018217960 -0.004007170 -0.024736819 6 6 0.000720256 0.002798451 0.004906272 7 1 -0.000116877 -0.000225234 0.000372444 8 1 -0.001895562 0.001763657 -0.000908570 9 1 -0.000746825 0.000125353 0.002088135 10 6 0.000747160 -0.000125217 0.000737057 11 6 -0.002350888 0.001350783 -0.001917806 12 1 0.001139808 -0.001069691 -0.002209306 13 1 0.000067873 -0.001440351 0.000676136 14 1 -0.000217378 -0.000241874 0.000229378 15 16 -0.000227037 0.028363694 0.041544197 16 8 -0.007948535 -0.000034850 -0.003297058 17 8 -0.014431354 -0.031951577 -0.016511692 18 1 0.000444384 0.000070060 -0.000452116 19 1 0.000070399 0.000196352 0.000341418 ------------------------------------------------------------------- Cartesian Forces: Max 0.041544197 RMS 0.009736039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031012077 RMS 0.004757808 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.20D-02 DEPred=-1.08D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 7.1352D-01 9.7766D-01 Trust test= 1.11D+00 RLast= 3.26D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01078 0.01367 0.01489 0.01897 0.02054 Eigenvalues --- 0.02062 0.02517 0.02857 0.02866 0.02883 Eigenvalues --- 0.02884 0.03571 0.04940 0.05649 0.06251 Eigenvalues --- 0.07812 0.09232 0.11697 0.12361 0.12613 Eigenvalues --- 0.13568 0.15617 0.15800 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16184 0.19338 0.21261 Eigenvalues --- 0.24874 0.24998 0.27242 0.30590 0.32416 Eigenvalues --- 0.34364 0.34620 0.34952 0.35322 0.35852 Eigenvalues --- 0.35894 0.36015 0.36080 0.36087 0.39840 Eigenvalues --- 0.44753 0.49959 0.57061 0.57256 0.62322 Eigenvalues --- 1.05710 RFO step: Lambda=-1.06340092D-02 EMin= 1.07772153D-02 Quartic linear search produced a step of 0.41336. Iteration 1 RMS(Cart)= 0.05607099 RMS(Int)= 0.00205187 Iteration 2 RMS(Cart)= 0.00273545 RMS(Int)= 0.00104018 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00104018 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79465 0.00352 0.00452 0.02508 0.02947 2.82412 R2 2.55274 0.00341 0.01109 -0.01439 -0.00384 2.54889 R3 2.05097 -0.00228 -0.00093 -0.00816 -0.00910 2.04187 R4 2.86451 0.00355 0.00694 0.00803 0.01501 2.87952 R5 2.08695 -0.00091 0.00482 -0.00091 0.00392 2.09087 R6 2.85932 -0.00516 0.06674 -0.07348 -0.00638 2.85294 R7 2.80797 0.00217 0.00179 -0.00216 -0.00028 2.80769 R8 2.52359 -0.00123 -0.00076 -0.00500 -0.00576 2.51782 R9 2.80765 0.00333 -0.00074 0.00700 0.00630 2.81395 R10 2.52808 0.00215 0.00107 0.00026 0.00133 2.52941 R11 2.75937 0.00320 -0.00339 0.02031 0.01658 2.77595 R12 2.06861 -0.00141 -0.00477 -0.00139 -0.00616 2.06245 R13 4.02396 -0.03101 -0.03365 -0.16672 -0.20044 3.82352 R14 2.05556 0.00049 0.00022 -0.00111 -0.00089 2.05467 R15 2.04451 -0.00012 -0.00020 -0.00019 -0.00039 2.04412 R16 2.04349 -0.00032 -0.00034 -0.00069 -0.00103 2.04246 R17 2.04066 -0.00020 -0.00020 -0.00036 -0.00056 2.04010 R18 2.04085 -0.00022 -0.00017 -0.00044 -0.00062 2.04023 R19 2.74858 -0.00859 -0.00246 -0.00115 -0.00361 2.74497 R20 2.93646 0.02572 0.00691 0.05209 0.05947 2.99593 A1 2.01079 0.00162 -0.00311 -0.00297 -0.00652 2.00427 A2 2.09572 -0.00162 -0.00181 -0.00769 -0.00960 2.08611 A3 2.17046 0.00012 0.00586 0.01338 0.01917 2.18963 A4 1.96854 -0.00327 -0.01663 -0.03268 -0.05244 1.91610 A5 2.05883 -0.00009 -0.00861 -0.02150 -0.03544 2.02339 A6 1.82926 0.00339 0.00764 0.02969 0.03921 1.86847 A7 2.02912 0.00104 -0.00388 -0.01060 -0.01995 2.00917 A8 1.75177 0.00205 0.01181 0.03340 0.04522 1.79699 A9 1.76838 -0.00192 0.02641 0.03146 0.05854 1.82693 A10 1.96131 0.00155 -0.00331 -0.00708 -0.01167 1.94965 A11 2.13192 -0.00105 0.00175 0.00131 0.00363 2.13555 A12 2.18899 -0.00047 0.00127 0.00609 0.00798 2.19697 A13 1.99509 -0.00020 0.00303 -0.00495 -0.00327 1.99182 A14 2.17096 -0.00254 -0.00351 -0.00349 -0.00639 2.16456 A15 2.11686 0.00274 0.00037 0.00858 0.00953 2.12639 A16 2.00424 -0.00096 -0.00520 -0.01230 -0.01850 1.98574 A17 2.01726 0.00057 0.00058 0.00102 0.00186 2.01912 A18 1.72687 0.00164 0.01348 0.02179 0.03532 1.76219 A19 2.02597 0.00013 -0.00276 -0.00536 -0.00836 2.01761 A20 1.71102 0.00070 0.00774 0.01213 0.01993 1.73094 A21 1.92138 -0.00198 -0.01026 -0.01025 -0.02013 1.90125 A22 2.06731 -0.00078 0.00035 -0.00879 -0.00904 2.05826 A23 2.16245 -0.00120 0.00289 0.00503 0.00780 2.17025 A24 2.05202 0.00199 -0.00189 0.00435 0.00236 2.05438 A25 2.15316 0.00012 0.00004 0.00058 0.00057 2.15373 A26 2.15685 -0.00013 -0.00015 -0.00089 -0.00109 2.15577 A27 1.97317 0.00001 0.00013 0.00036 0.00044 1.97360 A28 2.15454 0.00004 -0.00003 0.00054 0.00050 2.15504 A29 2.15942 -0.00006 0.00008 -0.00101 -0.00094 2.15848 A30 1.96921 0.00002 -0.00003 0.00050 0.00046 1.96966 A31 1.80238 -0.00273 -0.00096 0.00300 0.00244 1.80482 A32 1.59061 0.01158 0.01545 0.03981 0.05481 1.64542 A33 2.13677 -0.00156 -0.00241 -0.01260 -0.01500 2.12177 A34 2.21691 -0.01697 -0.02554 -0.05261 -0.07789 2.13902 D1 -0.83450 -0.00070 -0.02590 -0.04854 -0.07286 -0.90736 D2 3.00471 0.00198 0.01887 0.04069 0.05730 3.06201 D3 1.05465 0.00211 -0.01470 -0.00762 -0.02332 1.03133 D4 2.42157 -0.00180 -0.03433 -0.07438 -0.10647 2.31510 D5 -0.02241 0.00088 0.01044 0.01485 0.02369 0.00128 D6 -1.97247 0.00101 -0.02313 -0.03347 -0.05692 -2.02939 D7 0.04963 0.00033 0.01114 0.00245 0.01367 0.06330 D8 -3.03329 0.00005 -0.00858 -0.00973 -0.01812 -3.05141 D9 3.07120 0.00136 0.01928 0.02792 0.04729 3.11849 D10 -0.01173 0.00108 -0.00044 0.01574 0.01551 0.00378 D11 0.83141 0.00131 0.03094 0.06712 0.09665 0.92806 D12 -2.35495 0.00175 0.02243 0.07466 0.09565 -2.25930 D13 -2.99521 -0.00177 -0.01458 -0.02490 -0.03876 -3.03397 D14 0.10162 -0.00133 -0.02308 -0.01737 -0.03977 0.06185 D15 -1.10627 -0.00246 0.02156 0.02752 0.04916 -1.05711 D16 1.99056 -0.00202 0.01306 0.03505 0.04815 2.03870 D17 -0.87491 0.00077 0.01172 0.02294 0.03380 -0.84112 D18 1.16901 -0.00084 0.00067 0.01052 0.00950 1.17851 D19 -3.02514 0.00033 0.00751 0.02058 0.02705 -2.99809 D20 -0.08644 -0.00148 -0.02102 -0.04110 -0.06263 -0.14907 D21 3.08023 -0.00141 -0.00949 -0.04734 -0.05725 3.02299 D22 3.10167 -0.00192 -0.01219 -0.04876 -0.06142 3.04024 D23 -0.01485 -0.00185 -0.00066 -0.05500 -0.05604 -0.07088 D24 -3.10843 -0.00064 0.00755 -0.01441 -0.00678 -3.11521 D25 0.02976 -0.00008 0.00903 0.00265 0.01176 0.04152 D26 -0.01765 -0.00009 -0.00216 -0.00623 -0.00846 -0.02611 D27 3.12055 0.00047 -0.00068 0.01083 0.01007 3.13062 D28 -0.67214 -0.00047 0.00388 -0.00897 -0.00489 -0.67702 D29 -3.10409 -0.00018 0.01465 0.01443 0.02939 -3.07470 D30 1.12943 0.00091 0.01826 0.01264 0.03032 1.15975 D31 2.44524 -0.00062 -0.00725 -0.00313 -0.01039 2.43485 D32 0.01329 -0.00033 0.00352 0.02027 0.02388 0.03717 D33 -2.03638 0.00076 0.00713 0.01848 0.02482 -2.01156 D34 3.13607 -0.00036 -0.00459 -0.00079 -0.00544 3.13062 D35 0.00308 -0.00057 -0.00650 -0.00398 -0.01054 -0.00746 D36 0.02122 -0.00023 0.00772 -0.00724 0.00054 0.02176 D37 -3.11177 -0.00044 0.00581 -0.01043 -0.00456 -3.11632 D38 0.72301 0.00100 0.00128 0.03083 0.03225 0.75525 D39 -2.47352 0.00116 0.02003 0.04229 0.06211 -2.41141 D40 -3.13186 0.00089 -0.00822 0.00995 0.00228 -3.12958 D41 -0.04520 0.00105 0.01054 0.02141 0.03214 -0.01306 D42 -1.08841 -0.00097 -0.01667 0.00315 -0.01272 -1.10113 D43 1.99825 -0.00081 0.00208 0.01461 0.01714 2.01539 D44 3.12575 0.00048 0.00785 0.02068 0.02834 -3.12910 D45 -0.99739 0.00179 0.00960 0.01989 0.03048 -0.96691 D46 -1.11808 0.00004 0.00716 0.01608 0.02348 -1.09460 D47 1.04195 0.00136 0.00892 0.01529 0.02563 1.06759 D48 1.00466 -0.00023 0.00410 0.01226 0.01621 1.02087 D49 -3.11849 0.00109 0.00586 0.01147 0.01836 -3.10013 D50 -0.11888 -0.00114 -0.00914 -0.02432 -0.03350 -0.15239 D51 1.74047 0.00299 -0.00045 0.00327 0.00247 1.74294 Item Value Threshold Converged? Maximum Force 0.031012 0.000450 NO RMS Force 0.004758 0.000300 NO Maximum Displacement 0.227355 0.001800 NO RMS Displacement 0.056398 0.001200 NO Predicted change in Energy=-5.947579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050976 -1.232702 -0.021668 2 6 0 -0.523441 -1.131911 -1.397640 3 6 0 -1.593087 -0.047207 -1.431836 4 6 0 -1.081926 1.245358 -0.906965 5 6 0 0.268069 1.158321 -0.284634 6 6 0 0.480804 -0.065356 0.499729 7 1 0 -3.573111 0.503444 -1.987101 8 1 0 0.162156 -2.203684 0.439133 9 1 0 -0.809525 -2.088795 -1.873810 10 6 0 -2.809145 -0.260421 -1.932802 11 6 0 -1.769185 2.393333 -0.944829 12 1 0 0.640802 2.079069 0.167529 13 1 0 0.996400 0.028074 1.452418 14 1 0 -1.392975 3.325809 -0.551849 15 16 0 1.406643 0.710613 -1.896164 16 8 0 2.744363 0.595319 -1.341923 17 8 0 0.557717 -0.569485 -2.288709 18 1 0 -2.758242 2.485202 -1.367867 19 1 0 -3.138320 -1.216715 -2.314023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494461 0.000000 3 C 2.469193 1.523776 0.000000 4 C 2.864961 2.490798 1.485767 0.000000 5 C 2.415216 2.666539 2.496652 1.489079 0.000000 6 C 1.348816 2.397093 2.834131 2.477678 1.468968 7 H 4.473381 3.510319 2.128857 2.814806 4.252284 8 H 1.080511 2.234385 3.351387 3.905843 3.440659 9 H 2.214450 1.106440 2.231006 3.482179 3.772326 10 C 3.574641 2.504064 1.332376 2.510578 3.768094 11 C 4.160931 3.766200 2.494879 1.338508 2.472148 12 H 3.369202 3.757074 3.474087 2.194858 1.091403 13 H 2.157849 3.431955 3.876859 3.371633 2.196651 14 H 4.811041 4.619818 3.491656 2.133339 2.743807 15 S 3.021265 2.714525 3.128622 2.730832 2.023319 16 O 3.512701 3.696615 4.385704 3.905410 2.750793 17 O 2.415806 1.509711 2.373386 2.809146 2.661864 18 H 4.850440 4.251909 2.788329 2.135341 3.477436 19 H 3.927691 2.772101 2.129260 3.502910 4.621980 6 7 8 9 10 6 C 0.000000 7 H 4.789790 0.000000 8 H 2.162789 5.212233 0.000000 9 H 3.375344 3.790771 2.511388 0.000000 10 C 4.096221 1.081704 4.269775 2.710150 0.000000 11 C 3.632403 2.812856 5.174746 4.676903 3.016624 12 H 2.175895 4.988195 4.317968 4.862263 4.667627 13 H 1.087283 5.739051 2.589103 4.336623 5.101483 14 H 4.014582 3.844305 5.828874 5.604099 4.095561 15 S 2.683208 4.984892 3.936431 3.570516 4.326329 16 O 2.991968 6.350998 4.204090 4.485252 5.650034 17 O 2.834687 4.278538 3.204403 2.085616 3.399699 18 H 4.526001 2.230432 5.812024 4.997492 2.803603 19 H 4.726615 1.804126 4.409888 2.525390 1.080825 11 12 13 14 15 11 C 0.000000 12 H 2.672853 0.000000 13 H 4.357718 2.446216 0.000000 14 H 1.079574 2.491609 4.538861 0.000000 15 S 3.717858 2.591912 3.441970 4.060085 0.000000 16 O 4.874695 2.984112 3.344471 5.019697 1.452573 17 O 3.999847 3.613149 3.813863 4.689903 1.585376 18 H 1.079645 3.751784 5.299889 1.799016 4.557909 19 H 4.096544 5.594824 5.729877 5.175521 4.954381 16 17 18 19 16 O 0.000000 17 O 2.652280 0.000000 18 H 5.818161 4.601592 0.000000 19 H 6.231725 3.752364 3.839774 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153071 -1.388459 1.328455 2 6 0 -0.457704 -1.463797 -0.033415 3 6 0 -1.556775 -0.416528 -0.164426 4 6 0 -1.067889 0.940609 0.191486 5 6 0 0.298938 0.959614 0.782061 6 6 0 0.563974 -0.157993 1.697800 7 1 0 -3.564072 0.017543 -0.725113 8 1 0 0.301795 -2.295638 1.896268 9 1 0 -0.729525 -2.476567 -0.386431 10 6 0 -2.778645 -0.716155 -0.603152 11 6 0 -1.786630 2.059411 0.038844 12 1 0 0.657733 1.935762 1.113062 13 1 0 1.100256 0.059028 2.618391 14 1 0 -1.426140 3.040332 0.309623 15 16 0 1.408996 0.353042 -0.797073 16 8 0 2.762636 0.335701 -0.270455 17 8 0 0.585506 -0.984251 -1.013710 18 1 0 -2.787964 2.077253 -0.364449 19 1 0 -3.091196 -1.718214 -0.860779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6716868 0.9606366 0.8565775 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 350.7539488151 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:\TSLAB\exercise\3\DA ALT ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.009818 -0.000918 0.009130 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255000891968E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9993 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 0.003333519 0.000148580 -0.003814674 2 6 0.007220765 0.006490560 -0.002286410 3 6 0.005000360 0.000585843 -0.004227578 4 6 -0.005948184 0.002945750 0.004014035 5 6 0.016312516 -0.005012116 -0.022173199 6 6 -0.002406723 -0.001864218 0.007941596 7 1 -0.000273680 -0.000100393 0.000200649 8 1 -0.000247870 0.000468971 -0.000014299 9 1 0.003367759 0.002796008 -0.001407186 10 6 -0.001772970 -0.000596517 0.001141013 11 6 0.000006359 0.000082468 -0.001313635 12 1 0.000444033 0.002264033 0.000949970 13 1 0.000103077 -0.001330912 0.000362705 14 1 -0.000098363 -0.000018095 0.000256982 15 16 -0.000936670 0.025441505 0.025249945 16 8 -0.002642299 -0.001743432 -0.001350468 17 8 -0.021599020 -0.030586949 -0.002571526 18 1 0.000132577 0.000019819 -0.000503427 19 1 0.000004815 0.000009095 -0.000454494 ------------------------------------------------------------------- Cartesian Forces: Max 0.030586949 RMS 0.008193702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022323792 RMS 0.003682133 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.07D-03 DEPred=-5.95D-03 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 1.2000D+00 1.1769D+00 Trust test= 1.52D+00 RLast= 3.92D-01 DXMaxT set to 1.18D+00 ITU= 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01039 0.01368 0.01511 0.01846 0.02048 Eigenvalues --- 0.02099 0.02572 0.02854 0.02864 0.02884 Eigenvalues --- 0.02890 0.03350 0.05128 0.05750 0.06207 Eigenvalues --- 0.07601 0.08512 0.09400 0.11620 0.12134 Eigenvalues --- 0.13458 0.15217 0.15685 0.15964 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.18575 0.21060 Eigenvalues --- 0.24919 0.25043 0.25635 0.30539 0.32642 Eigenvalues --- 0.34380 0.34617 0.35195 0.35354 0.35850 Eigenvalues --- 0.35888 0.36075 0.36080 0.36126 0.39672 Eigenvalues --- 0.46538 0.50210 0.56908 0.57215 0.58546 Eigenvalues --- 1.05544 RFO step: Lambda=-5.81547475D-03 EMin= 1.03901413D-02 Quartic linear search produced a step of 0.74607. Iteration 1 RMS(Cart)= 0.03878326 RMS(Int)= 0.00614241 Iteration 2 RMS(Cart)= 0.00713877 RMS(Int)= 0.00097560 Iteration 3 RMS(Cart)= 0.00001845 RMS(Int)= 0.00097541 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82412 -0.00034 0.02199 0.00822 0.03066 2.85478 R2 2.54889 0.00035 -0.00287 0.00069 -0.00227 2.54662 R3 2.04187 -0.00045 -0.00679 0.00032 -0.00647 2.03540 R4 2.87952 0.00008 0.01120 0.00766 0.01894 2.89846 R5 2.09087 -0.00268 0.00292 -0.00276 0.00016 2.09103 R6 2.85294 -0.01650 -0.00476 -0.05615 -0.05999 2.79296 R7 2.80769 0.00166 -0.00021 0.00330 0.00318 2.81088 R8 2.51782 0.00164 -0.00430 0.00436 0.00006 2.51789 R9 2.81395 0.00399 0.00470 0.01273 0.01746 2.83141 R10 2.52941 0.00010 0.00099 -0.00215 -0.00116 2.52826 R11 2.77595 0.00527 0.01237 0.02053 0.03238 2.80832 R12 2.06245 0.00246 -0.00460 0.01123 0.00663 2.06909 R13 3.82352 -0.02065 -0.14954 -0.11380 -0.26423 3.55929 R14 2.05467 0.00025 -0.00066 0.00003 -0.00063 2.05404 R15 2.04412 0.00011 -0.00029 0.00054 0.00025 2.04437 R16 2.04246 0.00015 -0.00077 0.00088 0.00012 2.04258 R17 2.04010 0.00004 -0.00042 0.00041 -0.00001 2.04009 R18 2.04023 0.00008 -0.00046 0.00062 0.00016 2.04039 R19 2.74497 -0.00281 -0.00269 0.00075 -0.00194 2.74302 R20 2.99593 0.02232 0.04437 0.04996 0.09447 3.09039 A1 2.00427 0.00238 -0.00486 0.00305 -0.00224 2.00203 A2 2.08611 -0.00108 -0.00717 -0.00247 -0.00988 2.07624 A3 2.18963 -0.00122 0.01430 -0.00014 0.01402 2.20365 A4 1.91610 -0.00038 -0.03912 0.01023 -0.03217 1.88393 A5 2.02339 0.00027 -0.02644 0.00781 -0.02261 2.00078 A6 1.86847 0.00234 0.02926 0.00031 0.03125 1.89972 A7 2.00917 0.00106 -0.01488 0.00984 -0.00933 1.99984 A8 1.79699 0.00010 0.03374 -0.00209 0.03264 1.82963 A9 1.82693 -0.00345 0.04368 -0.03107 0.01273 1.83966 A10 1.94965 0.00191 -0.00870 0.00394 -0.00587 1.94377 A11 2.13555 -0.00100 0.00271 -0.00106 0.00205 2.13761 A12 2.19697 -0.00086 0.00595 -0.00176 0.00462 2.20158 A13 1.99182 -0.00170 -0.00244 -0.00994 -0.01371 1.97811 A14 2.16456 -0.00007 -0.00477 0.00505 0.00068 2.16525 A15 2.12639 0.00178 0.00711 0.00592 0.01344 2.13983 A16 1.98574 -0.00041 -0.01380 -0.01252 -0.02886 1.95689 A17 2.01912 -0.00019 0.00139 -0.01328 -0.01262 2.00650 A18 1.76219 0.00014 0.02635 0.01335 0.03985 1.80204 A19 2.01761 -0.00005 -0.00624 -0.01125 -0.01813 1.99948 A20 1.73094 0.00083 0.01487 0.02983 0.04512 1.77606 A21 1.90125 -0.00008 -0.01502 0.00789 -0.00645 1.89480 A22 2.05826 -0.00187 -0.00675 -0.01230 -0.02028 2.03798 A23 2.17025 -0.00047 0.00582 0.00196 0.00813 2.17838 A24 2.05438 0.00232 0.00176 0.00936 0.01152 2.06590 A25 2.15373 0.00014 0.00042 0.00135 0.00174 2.15547 A26 2.15577 0.00003 -0.00081 0.00048 -0.00037 2.15540 A27 1.97360 -0.00017 0.00033 -0.00160 -0.00131 1.97229 A28 2.15504 0.00007 0.00038 0.00069 0.00106 2.15610 A29 2.15848 -0.00013 -0.00070 -0.00144 -0.00215 2.15633 A30 1.96966 0.00006 0.00034 0.00076 0.00109 1.97076 A31 1.80482 -0.00021 0.00182 -0.00002 0.00353 1.80835 A32 1.64542 0.00358 0.04089 0.01691 0.05655 1.70197 A33 2.12177 -0.00242 -0.01119 -0.03319 -0.04500 2.07677 A34 2.13902 -0.00672 -0.05811 -0.02119 -0.07813 2.06089 D1 -0.90736 0.00106 -0.05436 0.02593 -0.02688 -0.93424 D2 3.06201 -0.00036 0.04275 -0.00581 0.03518 3.09719 D3 1.03133 0.00218 -0.01740 0.02844 0.01106 1.04239 D4 2.31510 0.00009 -0.07943 0.02035 -0.05698 2.25811 D5 0.00128 -0.00133 0.01768 -0.01139 0.00507 0.00635 D6 -2.02939 0.00122 -0.04247 0.02286 -0.01905 -2.04844 D7 0.06330 -0.00126 0.01020 -0.04428 -0.03370 0.02959 D8 -3.05141 -0.00034 -0.01352 -0.00014 -0.01345 -3.06486 D9 3.11849 -0.00021 0.03528 -0.03843 -0.00239 3.11610 D10 0.00378 0.00071 0.01157 0.00571 0.01787 0.02165 D11 0.92806 -0.00043 0.07211 -0.02449 0.04636 0.97442 D12 -2.25930 0.00053 0.07136 0.00073 0.07087 -2.18843 D13 -3.03397 0.00057 -0.02892 0.00591 -0.02250 -3.05648 D14 0.06185 0.00153 -0.02967 0.03113 0.00201 0.06386 D15 -1.05711 -0.00299 0.03667 -0.02799 0.00852 -1.04859 D16 2.03870 -0.00204 0.03592 -0.00277 0.03304 2.07174 D17 -0.84112 -0.00056 0.02521 -0.02837 -0.00399 -0.84510 D18 1.17851 0.00001 0.00709 -0.01773 -0.01156 1.16695 D19 -2.99809 -0.00022 0.02018 -0.02080 -0.00128 -2.99937 D20 -0.14907 0.00026 -0.04673 0.04355 -0.00355 -0.15262 D21 3.02299 -0.00030 -0.04271 0.00523 -0.03749 2.98549 D22 3.04024 -0.00074 -0.04583 0.01723 -0.02906 3.01118 D23 -0.07088 -0.00130 -0.04181 -0.02109 -0.06301 -0.13389 D24 -3.11521 -0.00084 -0.00505 -0.01463 -0.01976 -3.13497 D25 0.04152 -0.00094 0.00877 -0.03511 -0.02641 0.01511 D26 -0.02611 0.00033 -0.00632 0.01445 0.00822 -0.01789 D27 3.13062 0.00023 0.00751 -0.00603 0.00156 3.13218 D28 -0.67702 -0.00072 -0.00365 -0.05913 -0.06199 -0.73901 D29 -3.07470 0.00007 0.02192 -0.01050 0.01141 -3.06329 D30 1.15975 0.00016 0.02262 -0.02237 -0.00039 1.15936 D31 2.43485 -0.00021 -0.00775 -0.02176 -0.02885 2.40600 D32 0.03717 0.00058 0.01782 0.02687 0.04455 0.08172 D33 -2.01156 0.00068 0.01852 0.01500 0.03276 -1.97881 D34 3.13062 0.00004 -0.00406 0.01257 0.00856 3.13918 D35 -0.00746 -0.00016 -0.00786 0.01029 0.00247 -0.00499 D36 0.02176 -0.00050 0.00040 -0.02832 -0.02797 -0.00621 D37 -3.11632 -0.00070 -0.00340 -0.03061 -0.03405 3.13281 D38 0.75525 0.00140 0.02406 0.06129 0.08464 0.83989 D39 -2.41141 0.00050 0.04634 0.02004 0.06573 -2.34568 D40 -3.12958 0.00055 0.00170 0.01180 0.01401 -3.11558 D41 -0.01306 -0.00034 0.02398 -0.02945 -0.00490 -0.01796 D42 -1.10113 0.00095 -0.00949 0.03478 0.02614 -1.07499 D43 2.01539 0.00005 0.01279 -0.00647 0.00723 2.02262 D44 -3.12910 0.00101 0.02114 0.01165 0.03195 -3.09714 D45 -0.96691 -0.00039 0.02274 -0.01777 0.00498 -0.96192 D46 -1.09460 0.00087 0.01752 0.01101 0.02851 -1.06609 D47 1.06759 -0.00054 0.01912 -0.01841 0.00155 1.06913 D48 1.02087 0.00119 0.01210 0.01632 0.02814 1.04901 D49 -3.10013 -0.00021 0.01370 -0.01310 0.00117 -3.09896 D50 -0.15239 -0.00023 -0.02500 0.02423 -0.00091 -0.15329 D51 1.74294 0.00124 0.00185 0.02612 0.02623 1.76917 Item Value Threshold Converged? Maximum Force 0.022324 0.000450 NO RMS Force 0.003682 0.000300 NO Maximum Displacement 0.167079 0.001800 NO RMS Displacement 0.042205 0.001200 NO Predicted change in Energy=-6.008917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054659 -1.232430 -0.043855 2 6 0 -0.489297 -1.116721 -1.448453 3 6 0 -1.584331 -0.042747 -1.444068 4 6 0 -1.072156 1.251406 -0.919324 5 6 0 0.302951 1.151552 -0.332748 6 6 0 0.470132 -0.070062 0.496833 7 1 0 -3.601302 0.469082 -1.898686 8 1 0 0.122788 -2.206657 0.410413 9 1 0 -0.788992 -2.077819 -1.907663 10 6 0 -2.818289 -0.277347 -1.888614 11 6 0 -1.755835 2.400624 -0.962323 12 1 0 0.675534 2.070922 0.130690 13 1 0 0.950603 0.026312 1.467048 14 1 0 -1.376600 3.334982 -0.576808 15 16 0 1.380864 0.752771 -1.824936 16 8 0 2.706555 0.592960 -1.255741 17 8 0 0.568525 -0.574826 -2.326948 18 1 0 -2.743829 2.491598 -1.388244 19 1 0 -3.143006 -1.235335 -2.269584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510686 0.000000 3 C 2.462160 1.533799 0.000000 4 C 2.864542 2.495542 1.487451 0.000000 5 C 2.414224 2.649060 2.494638 1.498320 0.000000 6 C 1.347613 2.408348 2.826423 2.475971 1.486101 7 H 4.438648 3.521655 2.129981 2.822722 4.261587 8 H 1.077088 2.240087 3.322027 3.892852 3.444171 9 H 2.213642 1.106526 2.233608 3.484356 3.755201 10 C 3.545300 2.514457 1.332408 2.515072 3.768901 11 C 4.161797 3.769902 2.496308 1.337897 2.489005 12 H 3.365722 3.743206 3.471952 2.197398 1.094913 13 H 2.161013 3.446736 3.860733 3.359641 2.219208 14 H 4.815994 4.622200 3.493472 2.133376 2.765470 15 S 2.978605 2.671000 3.093588 2.661969 1.883493 16 O 3.439952 3.629548 4.341808 3.850375 2.634626 17 O 2.430846 1.477968 2.386917 2.829905 2.650989 18 H 4.848433 4.255174 2.787554 2.133648 3.491800 19 H 3.896016 2.780377 2.129134 3.506494 4.617703 6 7 8 9 10 6 C 0.000000 7 H 4.754552 0.000000 8 H 2.166369 5.134234 0.000000 9 H 3.376105 3.794189 2.494277 0.000000 10 C 4.067806 1.081835 4.202106 2.712953 0.000000 11 C 3.631578 2.830792 5.161460 4.678131 3.026277 12 H 2.181757 4.997558 4.322205 4.848894 4.668914 13 H 1.086949 5.678385 2.605361 4.340765 5.055416 14 H 4.019633 3.861353 5.825164 5.604898 4.104659 15 S 2.626233 4.990781 3.916344 3.567542 4.324128 16 O 2.917653 6.341750 4.158098 4.447124 5.628665 17 O 2.870228 4.319792 3.217871 2.068245 3.427994 18 H 4.521633 2.255301 5.790187 4.997075 2.814777 19 H 4.697414 1.803506 4.334889 2.526292 1.080888 11 12 13 14 15 11 C 0.000000 12 H 2.686064 0.000000 13 H 4.343272 2.458037 0.000000 14 H 1.079568 2.511903 4.532165 0.000000 15 S 3.646698 2.461603 3.398533 3.978599 0.000000 16 O 4.823554 2.869078 3.289079 4.965058 1.451545 17 O 4.014742 3.612675 3.860279 4.704583 1.635366 18 H 1.079730 3.765126 5.280072 1.799734 4.497479 19 H 4.105286 5.592307 5.684348 5.183964 4.961418 16 17 18 19 16 O 0.000000 17 O 2.661275 0.000000 18 H 5.773134 4.610403 0.000000 19 H 6.211917 3.770282 3.850472 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164418 -1.398795 1.296983 2 6 0 -0.442428 -1.456680 -0.085247 3 6 0 -1.554687 -0.403016 -0.157436 4 6 0 -1.042562 0.950220 0.187511 5 6 0 0.358430 0.937070 0.718559 6 6 0 0.582933 -0.175686 1.677657 7 1 0 -3.598201 0.027059 -0.576845 8 1 0 0.269257 -2.311528 1.859163 9 1 0 -0.745219 -2.468910 -0.414048 10 6 0 -2.802667 -0.703436 -0.514657 11 6 0 -1.747302 2.077947 0.040739 12 1 0 0.734937 1.909247 1.053148 13 1 0 1.103669 0.040608 2.606908 14 1 0 -1.367821 3.055865 0.295960 15 16 0 1.376745 0.377539 -0.763840 16 8 0 2.728655 0.302204 -0.240728 17 8 0 0.566364 -1.009834 -1.068637 18 1 0 -2.754423 2.105960 -0.347514 19 1 0 -3.127081 -1.703621 -0.765070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6896860 0.9811565 0.8633109 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 351.6466743277 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:\TSLAB\exercise\3\DA ALT ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.003257 -0.004883 0.003881 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312990354280E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002526795 0.004967122 -0.006141567 2 6 0.001154886 0.004113889 0.002302034 3 6 0.006219862 -0.001103978 -0.003134491 4 6 -0.007438302 0.002065967 0.001079161 5 6 0.000555281 -0.003351891 -0.003029621 6 6 -0.002704831 -0.005499071 0.005391691 7 1 -0.000027214 -0.000092100 0.000155580 8 1 0.000179416 -0.000442853 0.000918052 9 1 0.002780566 0.002287624 -0.002046542 10 6 -0.000195650 0.000107062 0.001095906 11 6 0.001753992 -0.000969053 -0.000331372 12 1 -0.000775109 0.004048431 0.003999767 13 1 -0.001019806 -0.000349200 -0.000383971 14 1 -0.000088255 0.000094557 0.000290135 15 16 0.007994036 0.018556881 -0.004822063 16 8 0.004571568 -0.004125552 0.000062998 17 8 -0.015267928 -0.020155843 0.004947589 18 1 -0.000266508 -0.000070189 -0.000089473 19 1 0.000047201 -0.000081803 -0.000263814 ------------------------------------------------------------------- Cartesian Forces: Max 0.020155843 RMS 0.005098422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014639470 RMS 0.002590355 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.80D-03 DEPred=-6.01D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 1.9792D+00 1.1850D+00 Trust test= 9.65D-01 RLast= 3.95D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01084 0.01375 0.01540 0.01879 0.02050 Eigenvalues --- 0.02131 0.02543 0.02855 0.02866 0.02884 Eigenvalues --- 0.02890 0.03583 0.05273 0.05467 0.06688 Eigenvalues --- 0.07412 0.08180 0.11158 0.11550 0.11968 Eigenvalues --- 0.13068 0.15717 0.15965 0.15997 0.16000 Eigenvalues --- 0.16001 0.16001 0.16852 0.19133 0.20957 Eigenvalues --- 0.23869 0.25025 0.25079 0.30537 0.32212 Eigenvalues --- 0.34383 0.34635 0.35224 0.35371 0.35716 Eigenvalues --- 0.35856 0.35903 0.36080 0.36083 0.39619 Eigenvalues --- 0.45267 0.49973 0.55170 0.57234 0.57419 Eigenvalues --- 1.06086 RFO step: Lambda=-2.48577572D-03 EMin= 1.08387468D-02 Quartic linear search produced a step of 0.02067. Iteration 1 RMS(Cart)= 0.01752342 RMS(Int)= 0.00028818 Iteration 2 RMS(Cart)= 0.00030283 RMS(Int)= 0.00012153 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85478 -0.00353 0.00063 0.00478 0.00544 2.86022 R2 2.54662 -0.00323 -0.00005 -0.00530 -0.00532 2.54130 R3 2.03540 0.00080 -0.00013 0.00083 0.00070 2.03610 R4 2.89846 -0.00315 0.00039 0.00079 0.00124 2.89970 R5 2.09103 -0.00189 0.00000 -0.00020 -0.00020 2.09083 R6 2.79296 -0.01176 -0.00124 -0.05113 -0.05237 2.74059 R7 2.81088 -0.00029 0.00007 -0.00206 -0.00192 2.80896 R8 2.51789 -0.00016 0.00000 -0.00141 -0.00141 2.51648 R9 2.83141 0.00317 0.00036 0.00803 0.00838 2.83980 R10 2.52826 -0.00152 -0.00002 -0.00155 -0.00158 2.52668 R11 2.80832 0.00377 0.00067 0.01105 0.01171 2.82003 R12 2.06909 0.00483 0.00014 0.00963 0.00976 2.07885 R13 3.55929 0.00734 -0.00546 0.00568 0.00014 3.55943 R14 2.05404 -0.00082 -0.00001 -0.00232 -0.00234 2.05170 R15 2.04437 -0.00005 0.00001 -0.00026 -0.00026 2.04411 R16 2.04258 0.00015 0.00000 0.00009 0.00009 2.04267 R17 2.04009 0.00015 0.00000 0.00025 0.00025 2.04033 R18 2.04039 0.00027 0.00000 0.00061 0.00061 2.04101 R19 2.74302 0.00465 -0.00004 0.00387 0.00383 2.74685 R20 3.09039 0.01464 0.00195 0.03986 0.04173 3.13213 A1 2.00203 0.00253 -0.00005 0.00237 0.00215 2.00418 A2 2.07624 -0.00057 -0.00020 -0.00202 -0.00235 2.07389 A3 2.20365 -0.00190 0.00029 0.00104 0.00122 2.20487 A4 1.88393 0.00001 -0.00067 -0.00520 -0.00605 1.87788 A5 2.00078 0.00075 -0.00047 -0.00256 -0.00302 1.99776 A6 1.89972 0.00142 0.00065 0.00975 0.01043 1.91015 A7 1.99984 0.00061 -0.00019 -0.00052 -0.00070 1.99914 A8 1.82963 0.00016 0.00067 0.01418 0.01491 1.84454 A9 1.83966 -0.00300 0.00026 -0.01329 -0.01307 1.82659 A10 1.94377 0.00216 -0.00012 0.00170 0.00155 1.94533 A11 2.13761 -0.00089 0.00004 0.00036 0.00032 2.13793 A12 2.20158 -0.00126 0.00010 -0.00167 -0.00166 2.19993 A13 1.97811 -0.00184 -0.00028 -0.00778 -0.00816 1.96995 A14 2.16525 0.00151 0.00001 0.00417 0.00420 2.16945 A15 2.13983 0.00033 0.00028 0.00358 0.00388 2.14370 A16 1.95689 -0.00143 -0.00060 -0.01301 -0.01413 1.94275 A17 2.00650 -0.00033 -0.00026 -0.01338 -0.01403 1.99247 A18 1.80204 0.00010 0.00082 0.00944 0.01040 1.81244 A19 1.99948 -0.00017 -0.00037 -0.01304 -0.01398 1.98550 A20 1.77606 0.00153 0.00093 0.02024 0.02133 1.79739 A21 1.89480 0.00072 -0.00013 0.01944 0.01939 1.91419 A22 2.03798 -0.00114 -0.00042 -0.00919 -0.00968 2.02830 A23 2.17838 0.00019 0.00017 0.00552 0.00571 2.18410 A24 2.06590 0.00094 0.00024 0.00360 0.00387 2.06977 A25 2.15547 0.00004 0.00004 0.00032 0.00036 2.15582 A26 2.15540 -0.00005 -0.00001 -0.00046 -0.00047 2.15493 A27 1.97229 0.00001 -0.00003 0.00014 0.00011 1.97241 A28 2.15610 0.00011 0.00002 0.00071 0.00072 2.15682 A29 2.15633 -0.00014 -0.00004 -0.00083 -0.00088 2.15545 A30 1.97076 0.00003 0.00002 0.00014 0.00015 1.97091 A31 1.80835 0.00448 0.00007 0.01425 0.01406 1.82240 A32 1.70197 -0.00640 0.00117 -0.01294 -0.01198 1.68999 A33 2.07677 -0.00276 -0.00093 -0.03834 -0.03912 2.03765 A34 2.06089 0.00319 -0.00161 0.00122 -0.00033 2.06056 D1 -0.93424 0.00109 -0.00056 0.00532 0.00485 -0.92939 D2 3.09719 -0.00034 0.00073 0.01248 0.01324 3.11043 D3 1.04239 0.00199 0.00023 0.02411 0.02444 1.06683 D4 2.25811 0.00002 -0.00118 -0.02248 -0.02356 2.23455 D5 0.00635 -0.00142 0.00010 -0.01533 -0.01518 -0.00882 D6 -2.04844 0.00092 -0.00039 -0.00370 -0.00398 -2.05242 D7 0.02959 -0.00141 -0.00070 -0.02600 -0.02661 0.00298 D8 -3.06486 -0.00118 -0.00028 -0.02402 -0.02428 -3.08914 D9 3.11610 -0.00019 -0.00005 0.00407 0.00417 3.12028 D10 0.02165 0.00004 0.00037 0.00605 0.00651 0.02816 D11 0.97442 -0.00084 0.00096 0.00350 0.00442 0.97884 D12 -2.18843 0.00020 0.00146 0.02248 0.02396 -2.16447 D13 -3.05648 0.00067 -0.00047 -0.00481 -0.00529 -3.06176 D14 0.06386 0.00171 0.00004 0.01418 0.01425 0.07811 D15 -1.04859 -0.00255 0.00018 -0.01224 -0.01210 -1.06070 D16 2.07174 -0.00151 0.00068 0.00675 0.00744 2.07918 D17 -0.84510 -0.00040 -0.00008 -0.01265 -0.01273 -0.85784 D18 1.16695 0.00034 -0.00024 -0.00708 -0.00719 1.15976 D19 -2.99937 -0.00032 -0.00003 -0.00715 -0.00713 -3.00650 D20 -0.15262 0.00096 -0.00007 0.01001 0.00998 -0.14264 D21 2.98549 0.00102 -0.00078 0.00073 0.00004 2.98554 D22 3.01118 -0.00014 -0.00060 -0.00986 -0.01044 3.00074 D23 -0.13389 -0.00007 -0.00130 -0.01913 -0.02037 -0.15426 D24 -3.13497 -0.00077 -0.00041 -0.01371 -0.01412 3.13409 D25 0.01511 -0.00082 -0.00055 -0.01308 -0.01364 0.00147 D26 -0.01789 0.00047 0.00017 0.00823 0.00841 -0.00948 D27 3.13218 0.00042 0.00003 0.00886 0.00890 3.14108 D28 -0.73901 -0.00043 -0.00128 -0.03048 -0.03156 -0.77057 D29 -3.06329 0.00160 0.00024 0.01545 0.01564 -3.04765 D30 1.15936 0.00082 -0.00001 -0.00750 -0.00741 1.15195 D31 2.40600 -0.00050 -0.00060 -0.02136 -0.02179 2.38421 D32 0.08172 0.00153 0.00092 0.02457 0.02540 0.10713 D33 -1.97881 0.00075 0.00068 0.00162 0.00235 -1.97645 D34 3.13918 -0.00027 0.00018 -0.00320 -0.00301 3.13617 D35 -0.00499 0.00000 0.00005 0.00409 0.00416 -0.00083 D36 -0.00621 -0.00020 -0.00058 -0.01333 -0.01392 -0.02013 D37 3.13281 0.00007 -0.00070 -0.00604 -0.00676 3.12605 D38 0.83989 0.00105 0.00175 0.04049 0.04204 0.88193 D39 -2.34568 0.00082 0.00136 0.03873 0.03995 -2.30573 D40 -3.11558 -0.00104 0.00029 -0.00541 -0.00498 -3.12056 D41 -0.01796 -0.00127 -0.00010 -0.00717 -0.00707 -0.02503 D42 -1.07499 0.00068 0.00054 0.02424 0.02477 -1.05022 D43 2.02262 0.00046 0.00015 0.02248 0.02268 2.04530 D44 -3.09714 0.00247 0.00066 0.03280 0.03356 -3.06359 D45 -0.96192 -0.00147 0.00010 -0.00878 -0.00863 -0.97056 D46 -1.06609 0.00152 0.00059 0.02939 0.02996 -1.03613 D47 1.06913 -0.00242 0.00003 -0.01219 -0.01223 1.05690 D48 1.04901 0.00244 0.00058 0.03363 0.03435 1.08336 D49 -3.09896 -0.00150 0.00002 -0.00795 -0.00784 -3.10680 D50 -0.15329 0.00092 -0.00002 0.01221 0.01213 -0.14117 D51 1.76917 0.00123 0.00054 0.00777 0.00860 1.77777 Item Value Threshold Converged? Maximum Force 0.014639 0.000450 NO RMS Force 0.002590 0.000300 NO Maximum Displacement 0.082215 0.001800 NO RMS Displacement 0.017577 0.001200 NO Predicted change in Energy=-1.289841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058694 -1.224875 -0.049079 2 6 0 -0.474213 -1.106573 -1.460778 3 6 0 -1.574832 -0.037399 -1.453015 4 6 0 -1.072170 1.256624 -0.921668 5 6 0 0.312051 1.153364 -0.345870 6 6 0 0.456700 -0.065181 0.503350 7 1 0 -3.602247 0.457498 -1.876058 8 1 0 0.107028 -2.199390 0.407978 9 1 0 -0.770876 -2.068191 -1.920614 10 6 0 -2.812242 -0.281384 -1.880346 11 6 0 -1.758196 2.403689 -0.958356 12 1 0 0.668694 2.075142 0.137145 13 1 0 0.907097 0.036819 1.485954 14 1 0 -1.383452 3.336449 -0.564309 15 16 0 1.392615 0.760180 -1.837720 16 8 0 2.718093 0.550251 -1.279233 17 8 0 0.567267 -0.590847 -2.328299 18 1 0 -2.747671 2.493198 -1.381966 19 1 0 -3.133368 -1.241106 -2.260125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513565 0.000000 3 C 2.459582 1.534456 0.000000 4 C 2.863233 2.496577 1.486437 0.000000 5 C 2.410040 2.639800 2.490786 1.502755 0.000000 6 C 1.344796 2.410165 2.820507 2.472911 1.492297 7 H 4.423881 3.521842 2.129389 2.819708 4.259980 8 H 1.077458 2.241503 3.311517 3.886193 3.442568 9 H 2.214049 1.106421 2.233631 3.484690 3.745793 10 C 3.533552 2.514628 1.331662 2.512446 3.764880 11 C 4.158648 3.771337 2.497443 1.337062 2.494870 12 H 3.361085 3.739373 3.467687 2.195829 1.100079 13 H 2.160552 3.449433 3.847469 3.346949 2.226282 14 H 4.811541 4.622859 3.494178 2.133137 2.772780 15 S 2.986474 2.666815 3.096752 2.675962 1.883568 16 O 3.425894 3.601228 4.336443 3.872068 2.650273 17 O 2.419810 1.450258 2.379289 2.842449 2.652815 18 H 4.845239 4.258307 2.790076 2.132673 3.497220 19 H 3.883073 2.779958 2.128232 3.504092 4.611808 6 7 8 9 10 6 C 0.000000 7 H 4.733902 0.000000 8 H 2.164766 5.102410 0.000000 9 H 3.375588 3.794437 2.492041 0.000000 10 C 4.051510 1.081699 4.175800 2.713204 0.000000 11 C 3.624592 2.833789 5.151142 4.679578 3.028316 12 H 2.181750 4.991062 4.319773 4.844992 4.662660 13 H 1.085713 5.640415 2.608212 4.341816 5.026600 14 H 4.012125 3.864208 5.814842 5.605796 4.106351 15 S 2.652879 5.004172 3.931278 3.561916 4.332147 16 O 2.944530 6.349134 4.150284 4.409140 5.624727 17 O 2.882149 4.323008 3.207248 2.034547 3.423085 18 H 4.513060 2.262410 5.776987 5.000413 2.819726 19 H 4.680618 1.803499 4.305491 2.526006 1.080935 11 12 13 14 15 11 C 0.000000 12 H 2.682883 0.000000 13 H 4.322096 2.455786 0.000000 14 H 1.079698 2.508832 4.509740 0.000000 15 S 3.660876 2.480581 3.435956 3.995659 0.000000 16 O 4.855447 2.920866 3.345082 5.009660 1.453572 17 O 4.031349 3.632657 3.880460 4.726587 1.657450 18 H 1.080055 3.762183 5.255102 1.800203 4.511434 19 H 4.107339 5.585704 5.656108 5.185751 4.966699 16 17 18 19 16 O 0.000000 17 O 2.651169 0.000000 18 H 5.801739 4.625548 0.000000 19 H 6.197638 3.757950 3.855509 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166469 -1.376940 1.309516 2 6 0 -0.417343 -1.450748 -0.084971 3 6 0 -1.544510 -0.413167 -0.171442 4 6 0 -1.057809 0.948455 0.172948 5 6 0 0.347527 0.949071 0.705210 6 6 0 0.552827 -0.148088 1.695686 7 1 0 -3.597411 -0.019793 -0.577833 8 1 0 0.255768 -2.284092 1.883987 9 1 0 -0.704440 -2.469219 -0.408173 10 6 0 -2.789050 -0.736074 -0.518102 11 6 0 -1.774315 2.066522 0.017122 12 1 0 0.696379 1.932274 1.054191 13 1 0 1.033784 0.087793 2.640044 14 1 0 -1.410709 3.049681 0.275847 15 16 0 1.386265 0.392505 -0.764174 16 8 0 2.735096 0.283880 -0.233397 17 8 0 0.580056 -1.027384 -1.048923 18 1 0 -2.779703 2.080117 -0.377247 19 1 0 -3.097897 -1.743001 -0.761273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6868706 0.9785059 0.8619506 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 351.5388487400 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:\TSLAB\exercise\3\DA ALT ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.005061 0.003400 -0.003666 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.330657832496E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9990 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 -0.000116983 0.002634720 -0.004340969 2 6 -0.003603669 0.000352744 0.006145221 3 6 0.004553801 -0.000985185 -0.001335448 4 6 -0.003310705 0.001135017 -0.000654633 5 6 -0.000509282 -0.001502085 0.000213214 6 6 -0.000392888 -0.002318718 0.001684913 7 1 -0.000043230 -0.000007631 -0.000058610 8 1 0.000538779 -0.000438691 0.000685090 9 1 0.001052986 0.000733646 -0.001424010 10 6 -0.000997562 -0.000108876 0.000550215 11 6 0.001423129 -0.000654239 0.000305370 12 1 -0.000198989 0.001898161 0.001552266 13 1 -0.000725579 -0.000103026 -0.000509840 14 1 -0.000021556 0.000073938 0.000023783 15 16 0.004004407 0.013363515 -0.000839736 16 8 0.002518390 -0.003033837 -0.000423736 17 8 -0.003980327 -0.010894518 -0.001238880 18 1 -0.000190326 -0.000061531 -0.000013292 19 1 -0.000000396 -0.000083405 -0.000320917 ------------------------------------------------------------------- Cartesian Forces: Max 0.013363515 RMS 0.002921146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009476949 RMS 0.001371797 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -1.77D-03 DEPred=-1.29D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.9929D+00 4.7863D-01 Trust test= 1.37D+00 RLast= 1.60D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01093 0.01378 0.01539 0.01896 0.02042 Eigenvalues --- 0.02135 0.02462 0.02854 0.02866 0.02885 Eigenvalues --- 0.02890 0.03617 0.04701 0.05419 0.06739 Eigenvalues --- 0.07490 0.08077 0.10937 0.11604 0.11906 Eigenvalues --- 0.12564 0.15713 0.15920 0.15997 0.16000 Eigenvalues --- 0.16001 0.16001 0.16204 0.19002 0.20758 Eigenvalues --- 0.24601 0.25038 0.25978 0.30545 0.31387 Eigenvalues --- 0.34391 0.34468 0.34860 0.35345 0.35853 Eigenvalues --- 0.35896 0.35943 0.36081 0.36088 0.38595 Eigenvalues --- 0.40236 0.49898 0.53151 0.57097 0.57476 Eigenvalues --- 1.05596 RFO step: Lambda=-6.96336220D-04 EMin= 1.09322399D-02 Quartic linear search produced a step of 0.62826. Iteration 1 RMS(Cart)= 0.01379622 RMS(Int)= 0.00031016 Iteration 2 RMS(Cart)= 0.00029003 RMS(Int)= 0.00013967 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86022 -0.00300 0.00342 -0.01249 -0.00911 2.85111 R2 2.54130 -0.00102 -0.00334 -0.00138 -0.00472 2.53658 R3 2.03610 0.00071 0.00044 0.00176 0.00220 2.03830 R4 2.89970 -0.00205 0.00078 -0.00859 -0.00770 2.89200 R5 2.09083 -0.00033 -0.00013 -0.00145 -0.00158 2.08925 R6 2.74059 -0.00090 -0.03290 0.02144 -0.01145 2.72914 R7 2.80896 0.00060 -0.00120 0.00098 -0.00015 2.80881 R8 2.51648 0.00095 -0.00089 0.00300 0.00211 2.51859 R9 2.83980 0.00123 0.00527 0.00288 0.00808 2.84787 R10 2.52668 -0.00118 -0.00099 -0.00196 -0.00295 2.52373 R11 2.82003 0.00124 0.00736 0.00025 0.00764 2.82767 R12 2.07885 0.00221 0.00613 0.00540 0.01153 2.09038 R13 3.55943 0.00333 0.00009 -0.01162 -0.01159 3.54784 R14 2.05170 -0.00077 -0.00147 -0.00243 -0.00390 2.04780 R15 2.04411 0.00003 -0.00016 0.00015 -0.00001 2.04410 R16 2.04267 0.00019 0.00006 0.00065 0.00070 2.04338 R17 2.04033 0.00007 0.00015 0.00008 0.00024 2.04057 R18 2.04101 0.00017 0.00039 0.00045 0.00083 2.04184 R19 2.74685 0.00257 0.00241 0.00059 0.00300 2.74985 R20 3.13213 0.00948 0.02622 0.01953 0.04570 3.17783 A1 2.00418 0.00135 0.00135 0.00407 0.00518 2.00936 A2 2.07389 -0.00006 -0.00147 0.00313 0.00162 2.07551 A3 2.20487 -0.00128 0.00077 -0.00735 -0.00662 2.19825 A4 1.87788 0.00007 -0.00380 0.01237 0.00838 1.88626 A5 1.99776 0.00061 -0.00190 0.01240 0.01045 2.00821 A6 1.91015 0.00059 0.00655 -0.00653 -0.00008 1.91007 A7 1.99914 0.00040 -0.00044 0.00461 0.00401 2.00315 A8 1.84454 -0.00041 0.00937 -0.00852 0.00095 1.84549 A9 1.82659 -0.00135 -0.00821 -0.01780 -0.02599 1.80060 A10 1.94533 0.00127 0.00097 0.00565 0.00656 1.95188 A11 2.13793 -0.00053 0.00020 -0.00259 -0.00253 2.13540 A12 2.19993 -0.00075 -0.00104 -0.00304 -0.00422 2.19571 A13 1.96995 -0.00064 -0.00512 -0.00184 -0.00713 1.96282 A14 2.16945 0.00119 0.00264 0.00411 0.00680 2.17625 A15 2.14370 -0.00054 0.00244 -0.00231 0.00018 2.14388 A16 1.94275 -0.00109 -0.00888 0.00201 -0.00729 1.93546 A17 1.99247 0.00022 -0.00882 -0.00255 -0.01165 1.98082 A18 1.81244 0.00008 0.00653 -0.00804 -0.00150 1.81094 A19 1.98550 0.00018 -0.00878 0.00145 -0.00801 1.97749 A20 1.79739 0.00105 0.01340 0.00633 0.01989 1.81729 A21 1.91419 -0.00035 0.01218 0.00081 0.01307 1.92726 A22 2.02830 0.00007 -0.00608 0.00081 -0.00534 2.02296 A23 2.18410 -0.00010 0.00359 -0.00344 0.00018 2.18427 A24 2.06977 0.00004 0.00243 0.00264 0.00511 2.07488 A25 2.15582 0.00006 0.00022 0.00070 0.00090 2.15673 A26 2.15493 -0.00001 -0.00030 -0.00003 -0.00034 2.15458 A27 1.97241 -0.00005 0.00007 -0.00058 -0.00053 1.97187 A28 2.15682 0.00010 0.00045 0.00081 0.00126 2.15808 A29 2.15545 -0.00011 -0.00055 -0.00090 -0.00146 2.15399 A30 1.97091 0.00001 0.00009 0.00009 0.00018 1.97109 A31 1.82240 0.00273 0.00883 0.01122 0.01971 1.84211 A32 1.68999 -0.00269 -0.00753 0.00410 -0.00374 1.68625 A33 2.03765 -0.00230 -0.02458 -0.02986 -0.05410 1.98355 A34 2.06056 0.00034 -0.00021 -0.00895 -0.00925 2.05131 D1 -0.92939 0.00091 0.00305 0.01509 0.01821 -0.91117 D2 3.11043 -0.00015 0.00832 -0.01093 -0.00265 3.10777 D3 1.06683 0.00077 0.01535 0.00832 0.02377 1.09061 D4 2.23455 0.00042 -0.01480 0.02223 0.00751 2.24206 D5 -0.00882 -0.00064 -0.00954 -0.00379 -0.01336 -0.02218 D6 -2.05242 0.00028 -0.00250 0.01546 0.01307 -2.03934 D7 0.00298 -0.00067 -0.01672 -0.00490 -0.02148 -0.01850 D8 -3.08914 -0.00087 -0.01525 -0.00520 -0.02036 -3.10949 D9 3.12028 -0.00011 0.00262 -0.01249 -0.00977 3.11051 D10 0.02816 -0.00032 0.00409 -0.01279 -0.00865 0.01951 D11 0.97884 -0.00087 0.00278 -0.02042 -0.01774 0.96110 D12 -2.16447 -0.00020 0.01505 -0.01098 0.00408 -2.16039 D13 -3.06176 0.00031 -0.00332 0.01009 0.00674 -3.05502 D14 0.07811 0.00098 0.00896 0.01953 0.02856 0.10667 D15 -1.06070 -0.00138 -0.00760 -0.01453 -0.02215 -1.08284 D16 2.07918 -0.00072 0.00467 -0.00509 -0.00033 2.07885 D17 -0.85784 -0.00023 -0.00800 -0.01902 -0.02693 -0.88476 D18 1.15976 -0.00008 -0.00452 -0.01224 -0.01669 1.14307 D19 -3.00650 -0.00048 -0.00448 -0.01972 -0.02412 -3.03063 D20 -0.14264 0.00061 0.00627 0.01564 0.02199 -0.12065 D21 2.98554 0.00095 0.00003 0.01248 0.01260 2.99814 D22 3.00074 -0.00008 -0.00656 0.00579 -0.00074 3.00001 D23 -0.15426 0.00026 -0.01280 0.00263 -0.01012 -0.16438 D24 3.13409 -0.00035 -0.00887 -0.00347 -0.01232 3.12178 D25 0.00147 -0.00062 -0.00857 -0.01642 -0.02496 -0.02349 D26 -0.00948 0.00042 0.00529 0.00740 0.01266 0.00318 D27 3.14108 0.00015 0.00559 -0.00555 0.00002 3.14110 D28 -0.77057 0.00046 -0.01983 -0.00151 -0.02114 -0.79171 D29 -3.04765 0.00101 0.00983 -0.00313 0.00666 -3.04099 D30 1.15195 0.00127 -0.00466 0.00250 -0.00205 1.14990 D31 2.38421 0.00011 -0.01369 0.00154 -0.01202 2.37220 D32 0.10713 0.00066 0.01596 -0.00008 0.01579 0.12291 D33 -1.97645 0.00092 0.00148 0.00555 0.00707 -1.96938 D34 3.13617 -0.00020 -0.00189 0.00320 0.00133 3.13750 D35 -0.00083 -0.00012 0.00261 0.00216 0.00480 0.00397 D36 -0.02013 0.00017 -0.00875 -0.00026 -0.00903 -0.02917 D37 3.12605 0.00025 -0.00425 -0.00129 -0.00556 3.12049 D38 0.88193 -0.00011 0.02641 -0.00395 0.02227 0.90420 D39 -2.30573 0.00008 0.02510 -0.00385 0.02110 -2.28463 D40 -3.12056 -0.00064 -0.00313 -0.00441 -0.00736 -3.12792 D41 -0.02503 -0.00045 -0.00444 -0.00431 -0.00854 -0.03357 D42 -1.05022 -0.00031 0.01556 0.00126 0.01689 -1.03333 D43 2.04530 -0.00012 0.01425 0.00137 0.01572 2.06102 D44 -3.06359 0.00186 0.02108 0.01069 0.03193 -3.03165 D45 -0.97056 -0.00081 -0.00542 -0.01659 -0.02195 -0.99251 D46 -1.03613 0.00110 0.01882 0.01232 0.03112 -1.00501 D47 1.05690 -0.00157 -0.00768 -0.01497 -0.02277 1.03414 D48 1.08336 0.00173 0.02158 0.01795 0.03981 1.12317 D49 -3.10680 -0.00094 -0.00492 -0.00933 -0.01408 -3.12088 D50 -0.14117 0.00066 0.00762 0.02074 0.02825 -0.11291 D51 1.77777 0.00156 0.00540 0.02688 0.03269 1.81045 Item Value Threshold Converged? Maximum Force 0.009477 0.000450 NO RMS Force 0.001372 0.000300 NO Maximum Displacement 0.075749 0.001800 NO RMS Displacement 0.013880 0.001200 NO Predicted change in Energy=-7.046152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062013 -1.219983 -0.046924 2 6 0 -0.473765 -1.106240 -1.452739 3 6 0 -1.566413 -0.034723 -1.459201 4 6 0 -1.074206 1.260003 -0.920053 5 6 0 0.316789 1.154727 -0.349799 6 6 0 0.450134 -0.062251 0.510557 7 1 0 -3.597228 0.454767 -1.879854 8 1 0 0.113101 -2.193539 0.414597 9 1 0 -0.761795 -2.064423 -1.923106 10 6 0 -2.805473 -0.282236 -1.883193 11 6 0 -1.759067 2.406099 -0.951636 12 1 0 0.661188 2.081378 0.146533 13 1 0 0.884007 0.040010 1.498278 14 1 0 -1.386295 3.337098 -0.551260 15 16 0 1.385546 0.777036 -1.846419 16 8 0 2.716600 0.516377 -1.319317 17 8 0 0.565634 -0.611108 -2.324633 18 1 0 -2.749007 2.496241 -1.375152 19 1 0 -3.122788 -1.240963 -2.269689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508745 0.000000 3 C 2.459905 1.530383 0.000000 4 C 2.864206 2.498678 1.486359 0.000000 5 C 2.407465 2.636935 2.488375 1.507030 0.000000 6 C 1.342299 2.407911 2.819071 2.473583 1.496338 7 H 4.422043 3.517840 2.130906 2.816960 4.260345 8 H 1.078622 2.239102 3.315475 3.888180 3.440447 9 H 2.216257 1.105586 2.232106 3.486477 3.741866 10 C 3.531816 2.510206 1.332779 2.510661 3.763598 11 C 4.157319 3.773544 2.500470 1.335503 2.497462 12 H 3.360866 3.742553 3.466767 2.196328 1.106182 13 H 2.156597 3.444697 3.841461 3.342351 2.231528 14 H 4.808216 4.624785 3.496567 2.132541 2.775576 15 S 2.996332 2.675584 3.085928 2.672413 1.877436 16 O 3.417713 3.581776 4.320588 3.883633 2.665811 17 O 2.410875 1.444197 2.372092 2.857093 2.660840 18 H 4.845238 4.261527 2.794883 2.130811 3.500015 19 H 3.883822 2.775406 2.129368 3.503289 4.610422 6 7 8 9 10 6 C 0.000000 7 H 4.728902 0.000000 8 H 2.159905 5.103389 0.000000 9 H 3.376415 3.793134 2.499394 0.000000 10 C 4.046900 1.081693 4.177438 2.711900 0.000000 11 C 3.620957 2.836921 5.150561 4.682293 3.031486 12 H 2.184537 4.988609 4.318237 4.847262 4.660922 13 H 1.083650 5.627190 2.599501 4.340873 5.015022 14 H 4.006932 3.867974 5.811112 5.607886 4.109463 15 S 2.671092 4.993297 3.944063 3.562421 4.322967 16 O 2.969869 6.338961 4.138637 4.373137 5.607943 17 O 2.890136 4.320109 3.195662 2.008835 3.415756 18 H 4.509576 2.267558 5.778313 5.004889 2.825106 19 H 4.678130 1.803487 4.310890 2.524379 1.081308 11 12 13 14 15 11 C 0.000000 12 H 2.677509 0.000000 13 H 4.311182 2.458464 0.000000 14 H 1.079824 2.501187 4.497295 0.000000 15 S 3.652817 2.489550 3.461466 3.989292 0.000000 16 O 4.872149 2.970297 3.394727 5.037869 1.455158 17 O 4.048814 3.655855 3.891011 4.747969 1.681633 18 H 1.080496 3.757268 5.242943 1.800784 4.502475 19 H 4.110725 5.585208 5.647378 5.189128 4.957474 16 17 18 19 16 O 0.000000 17 O 2.628410 0.000000 18 H 5.813418 4.641549 0.000000 19 H 6.171702 3.742218 3.860907 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172909 -1.367706 1.317362 2 6 0 -0.404359 -1.451680 -0.074047 3 6 0 -1.531355 -0.422127 -0.183472 4 6 0 -1.067418 0.945028 0.169960 5 6 0 0.341281 0.954567 0.705325 6 6 0 0.537849 -0.137006 1.709744 7 1 0 -3.587831 -0.050129 -0.599742 8 1 0 0.268455 -2.271774 1.897841 9 1 0 -0.673479 -2.470445 -0.408729 10 6 0 -2.772700 -0.758102 -0.533448 11 6 0 -1.790127 2.057115 0.013369 12 1 0 0.668460 1.947061 1.068022 13 1 0 0.994842 0.104243 2.662243 14 1 0 -1.437355 3.042378 0.279504 15 16 0 1.380747 0.418378 -0.763271 16 8 0 2.733485 0.266595 -0.248931 17 8 0 0.594127 -1.043044 -1.034124 18 1 0 -2.793647 2.063133 -0.387110 19 1 0 -3.068778 -1.767451 -0.784006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6775730 0.9798972 0.8631821 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 351.4604872967 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:\TSLAB\exercise\3\DA ALT ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001485 0.001455 -0.003149 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338658166275E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9990 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 -0.001549865 -0.000681455 -0.001010872 2 6 -0.001362604 0.000088750 0.001379024 3 6 -0.000605206 -0.000340587 0.001008189 4 6 0.000582235 -0.000914553 -0.001524078 5 6 -0.002034449 0.000734182 0.003334854 6 6 0.001186673 0.001193047 -0.000689218 7 1 0.000064584 -0.000009199 -0.000048444 8 1 0.000393146 -0.000536096 0.000383494 9 1 -0.000802607 -0.001031025 -0.000160772 10 6 0.000013031 0.000421995 -0.000311428 11 6 0.000279804 0.000264896 0.000425225 12 1 -0.000112475 -0.000597190 -0.000325877 13 1 -0.000071329 0.000463765 -0.000041521 14 1 -0.000029411 0.000049906 -0.000068159 15 16 0.001233682 0.005387723 -0.000312145 16 8 0.001454512 -0.001363125 -0.000369462 17 8 0.001503827 -0.003114784 -0.001840755 18 1 -0.000144580 0.000028370 0.000069945 19 1 0.000001031 -0.000044620 0.000101997 ------------------------------------------------------------------- Cartesian Forces: Max 0.005387723 RMS 0.001225059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003568471 RMS 0.000648395 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -8.00D-04 DEPred=-7.05D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.9929D+00 4.7289D-01 Trust test= 1.14D+00 RLast= 1.58D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01092 0.01384 0.01535 0.01898 0.02036 Eigenvalues --- 0.02206 0.02602 0.02861 0.02864 0.02885 Eigenvalues --- 0.02891 0.03356 0.04472 0.05567 0.06660 Eigenvalues --- 0.07428 0.08015 0.10864 0.11577 0.11693 Eigenvalues --- 0.12662 0.15321 0.15802 0.15998 0.16000 Eigenvalues --- 0.16001 0.16002 0.16148 0.18696 0.20741 Eigenvalues --- 0.24624 0.25039 0.26492 0.30506 0.31994 Eigenvalues --- 0.34399 0.34534 0.34980 0.35378 0.35853 Eigenvalues --- 0.35896 0.36067 0.36081 0.36722 0.37668 Eigenvalues --- 0.40227 0.49851 0.53764 0.57307 0.57469 Eigenvalues --- 1.05265 RFO step: Lambda=-1.74306915D-04 EMin= 1.09241463D-02 Quartic linear search produced a step of 0.23393. Iteration 1 RMS(Cart)= 0.00673950 RMS(Int)= 0.00006164 Iteration 2 RMS(Cart)= 0.00006325 RMS(Int)= 0.00003146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85111 -0.00032 -0.00213 0.00002 -0.00214 2.84897 R2 2.53658 0.00154 -0.00110 0.00297 0.00185 2.53843 R3 2.03830 0.00067 0.00051 0.00191 0.00242 2.04072 R4 2.89200 0.00043 -0.00180 0.00132 -0.00046 2.89155 R5 2.08925 0.00117 -0.00037 0.00312 0.00275 2.09200 R6 2.72914 0.00263 -0.00268 0.00190 -0.00079 2.72835 R7 2.80881 0.00031 -0.00003 -0.00099 -0.00101 2.80780 R8 2.51859 -0.00006 0.00049 -0.00043 0.00007 2.51866 R9 2.84787 -0.00014 0.00189 -0.00119 0.00067 2.84855 R10 2.52373 0.00023 -0.00069 0.00081 0.00012 2.52385 R11 2.82767 -0.00091 0.00179 -0.00169 0.00011 2.82778 R12 2.09038 -0.00068 0.00270 -0.00250 0.00020 2.09058 R13 3.54784 0.00195 -0.00271 0.00800 0.00529 3.55313 R14 2.04780 -0.00002 -0.00091 0.00021 -0.00071 2.04710 R15 2.04410 -0.00005 0.00000 -0.00018 -0.00018 2.04392 R16 2.04338 0.00000 0.00016 -0.00005 0.00012 2.04349 R17 2.04057 0.00001 0.00006 0.00002 0.00008 2.04065 R18 2.04184 0.00011 0.00019 0.00032 0.00051 2.04235 R19 2.74985 0.00144 0.00070 0.00149 0.00219 2.75204 R20 3.17783 0.00357 0.01069 0.00689 0.01759 3.19541 A1 2.00936 -0.00010 0.00121 -0.00107 0.00009 2.00946 A2 2.07551 0.00030 0.00038 0.00169 0.00207 2.07758 A3 2.19825 -0.00020 -0.00155 -0.00070 -0.00224 2.19601 A4 1.88626 -0.00027 0.00196 -0.00161 0.00034 1.88660 A5 2.00821 0.00006 0.00244 -0.00114 0.00128 2.00949 A6 1.91007 -0.00002 -0.00002 -0.00205 -0.00212 1.90796 A7 2.00315 0.00008 0.00094 -0.00209 -0.00120 2.00195 A8 1.84549 -0.00004 0.00022 0.00358 0.00381 1.84931 A9 1.80060 0.00020 -0.00608 0.00399 -0.00206 1.79853 A10 1.95188 0.00006 0.00153 -0.00014 0.00138 1.95326 A11 2.13540 0.00030 -0.00059 0.00165 0.00103 2.13643 A12 2.19571 -0.00036 -0.00099 -0.00134 -0.00235 2.19336 A13 1.96282 0.00058 -0.00167 0.00206 0.00034 1.96316 A14 2.17625 0.00024 0.00159 0.00086 0.00247 2.17872 A15 2.14388 -0.00082 0.00004 -0.00276 -0.00271 2.14117 A16 1.93546 -0.00033 -0.00171 0.00261 0.00088 1.93634 A17 1.98082 0.00039 -0.00272 0.00181 -0.00091 1.97991 A18 1.81094 0.00005 -0.00035 -0.00367 -0.00407 1.80687 A19 1.97749 0.00003 -0.00187 0.00007 -0.00190 1.97559 A20 1.81729 0.00033 0.00465 -0.00090 0.00377 1.82106 A21 1.92726 -0.00049 0.00306 -0.00054 0.00253 1.92980 A22 2.02296 0.00055 -0.00125 0.00216 0.00090 2.02386 A23 2.18427 0.00021 0.00004 0.00242 0.00245 2.18672 A24 2.07488 -0.00074 0.00120 -0.00419 -0.00300 2.07188 A25 2.15673 0.00000 0.00021 -0.00007 0.00014 2.15686 A26 2.15458 -0.00003 -0.00008 -0.00020 -0.00029 2.15430 A27 1.97187 0.00003 -0.00012 0.00028 0.00015 1.97203 A28 2.15808 0.00006 0.00030 0.00036 0.00066 2.15874 A29 2.15399 0.00002 -0.00034 0.00022 -0.00013 2.15387 A30 1.97109 -0.00008 0.00004 -0.00059 -0.00055 1.97054 A31 1.84211 0.00130 0.00461 0.00623 0.01076 1.85286 A32 1.68625 -0.00052 -0.00087 -0.00232 -0.00328 1.68297 A33 1.98355 -0.00097 -0.01266 -0.01136 -0.02389 1.95966 A34 2.05131 -0.00033 -0.00216 0.00181 -0.00045 2.05086 D1 -0.91117 0.00018 0.00426 -0.00583 -0.00157 -0.91274 D2 3.10777 0.00026 -0.00062 -0.00061 -0.00126 3.10651 D3 1.09061 -0.00002 0.00556 -0.00354 0.00201 1.09262 D4 2.24206 0.00018 0.00176 0.00164 0.00341 2.24547 D5 -0.02218 0.00026 -0.00312 0.00686 0.00372 -0.01846 D6 -2.03934 -0.00002 0.00306 0.00393 0.00700 -2.03235 D7 -0.01850 0.00016 -0.00502 0.01011 0.00512 -0.01338 D8 -3.10949 -0.00024 -0.00476 0.00106 -0.00368 -3.11317 D9 3.11051 0.00016 -0.00229 0.00206 -0.00022 3.11029 D10 0.01951 -0.00024 -0.00202 -0.00699 -0.00901 0.01050 D11 0.96110 -0.00019 -0.00415 0.00267 -0.00149 0.95961 D12 -2.16039 -0.00020 0.00095 -0.00608 -0.00513 -2.16552 D13 -3.05502 -0.00029 0.00158 -0.00200 -0.00042 -3.05544 D14 0.10667 -0.00029 0.00668 -0.01075 -0.00405 0.10261 D15 -1.08284 -0.00002 -0.00518 0.00400 -0.00116 -1.08400 D16 2.07885 -0.00002 -0.00008 -0.00475 -0.00479 2.07406 D17 -0.88476 -0.00014 -0.00630 -0.00947 -0.01574 -0.90051 D18 1.14307 -0.00049 -0.00391 -0.01045 -0.01436 1.12871 D19 -3.03063 -0.00031 -0.00564 -0.00937 -0.01500 -3.04563 D20 -0.12065 -0.00010 0.00514 -0.00384 0.00133 -0.11933 D21 2.99814 0.00027 0.00295 0.00385 0.00682 3.00496 D22 3.00001 -0.00009 -0.00017 0.00531 0.00515 3.00516 D23 -0.16438 0.00029 -0.00237 0.01300 0.01065 -0.15374 D24 3.12178 0.00006 -0.00288 0.00578 0.00290 3.12468 D25 -0.02349 0.00010 -0.00584 0.00967 0.00383 -0.01966 D26 0.00318 0.00004 0.00296 -0.00425 -0.00130 0.00188 D27 3.14110 0.00009 0.00000 -0.00036 -0.00037 3.14073 D28 -0.79171 0.00046 -0.00495 0.00695 0.00201 -0.78970 D29 -3.04099 0.00037 0.00156 0.00307 0.00463 -3.03636 D30 1.14990 0.00073 -0.00048 0.00513 0.00465 1.15454 D31 2.37220 0.00008 -0.00281 -0.00063 -0.00343 2.36877 D32 0.12291 -0.00001 0.00369 -0.00450 -0.00081 0.12211 D33 -1.96938 0.00035 0.00165 -0.00245 -0.00079 -1.97018 D34 3.13750 -0.00016 0.00031 -0.00262 -0.00230 3.13521 D35 0.00397 -0.00012 0.00112 -0.00138 -0.00025 0.00373 D36 -0.02917 0.00027 -0.00211 0.00591 0.00379 -0.02538 D37 3.12049 0.00031 -0.00130 0.00714 0.00583 3.12632 D38 0.90420 -0.00056 0.00521 -0.01091 -0.00571 0.89849 D39 -2.28463 -0.00016 0.00494 -0.00227 0.00264 -2.28200 D40 -3.12792 -0.00027 -0.00172 -0.00611 -0.00779 -3.13571 D41 -0.03357 0.00012 -0.00200 0.00253 0.00055 -0.03302 D42 -1.03333 -0.00064 0.00395 -0.00732 -0.00331 -1.03664 D43 2.06102 -0.00025 0.00368 0.00132 0.00503 2.06605 D44 -3.03165 0.00082 0.00747 0.00455 0.01207 -3.01959 D45 -0.99251 -0.00006 -0.00514 -0.00681 -0.01193 -1.00444 D46 -1.00501 0.00060 0.00728 0.00560 0.01290 -0.99211 D47 1.03414 -0.00028 -0.00533 -0.00576 -0.01109 1.02304 D48 1.12317 0.00058 0.00931 0.00485 0.01424 1.13740 D49 -3.12088 -0.00030 -0.00329 -0.00650 -0.00975 -3.13063 D50 -0.11291 0.00035 0.00661 0.01102 0.01761 -0.09530 D51 1.81045 0.00127 0.00765 0.01363 0.02139 1.83184 Item Value Threshold Converged? Maximum Force 0.003568 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.040222 0.001800 NO RMS Displacement 0.006760 0.001200 NO Predicted change in Energy=-1.180581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060398 -1.219825 -0.043893 2 6 0 -0.473663 -1.108143 -1.449311 3 6 0 -1.565046 -0.035707 -1.459148 4 6 0 -1.074709 1.259418 -0.920729 5 6 0 0.315907 1.156178 -0.348240 6 6 0 0.451372 -0.060979 0.511635 7 1 0 -3.592401 0.459090 -1.890281 8 1 0 0.113931 -2.193221 0.420680 9 1 0 -0.763376 -2.067406 -1.919864 10 6 0 -2.802738 -0.280017 -1.889063 11 6 0 -1.760338 2.405251 -0.947433 12 1 0 0.655993 2.082716 0.151499 13 1 0 0.881849 0.045407 1.499997 14 1 0 -1.387901 3.335603 -0.545135 15 16 0 1.383731 0.785948 -1.850895 16 8 0 2.718938 0.507241 -1.340602 17 8 0 0.570038 -0.620321 -2.319496 18 1 0 -2.752161 2.495588 -1.367178 19 1 0 -3.120850 -1.238555 -2.275552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507611 0.000000 3 C 2.459095 1.530142 0.000000 4 C 2.864255 2.499201 1.485825 0.000000 5 C 2.409005 2.638736 2.488512 1.507387 0.000000 6 C 1.343278 2.407811 2.819674 2.474680 1.496398 7 H 4.423895 3.518126 2.130932 2.814130 4.258955 8 H 1.079904 2.240430 3.317767 3.890111 3.442456 9 H 2.217265 1.107040 2.232203 3.487543 3.745177 10 C 3.533474 2.510731 1.332816 2.508708 3.763342 11 C 4.156036 3.775097 2.501653 1.335564 2.495999 12 H 3.361501 3.744369 3.466253 2.196092 1.106286 13 H 2.158516 3.444780 3.840626 3.340936 2.229368 14 H 4.806323 4.626040 3.497504 2.133003 2.773377 15 S 3.006591 2.683051 3.086076 2.670825 1.880236 16 O 3.425208 3.579663 4.319881 3.890222 2.679638 17 O 2.407801 1.443781 2.374985 2.862719 2.665780 18 H 4.844158 4.264408 2.797348 2.131027 3.499328 19 H 3.885999 2.776199 2.129292 3.501729 4.610919 6 7 8 9 10 6 C 0.000000 7 H 4.731994 0.000000 8 H 2.160693 5.110009 0.000000 9 H 3.378395 3.793078 2.502728 0.000000 10 C 4.049761 1.081596 4.183565 2.711955 0.000000 11 C 3.619783 2.834247 5.150782 4.684465 3.030500 12 H 2.183345 4.985366 4.318556 4.850635 4.659316 13 H 1.083276 5.628857 2.601169 4.343523 5.016753 14 H 4.004554 3.865691 5.810008 5.610028 4.108603 15 S 2.677336 4.987011 3.955742 3.571618 4.320216 16 O 2.982535 6.335414 4.144958 4.369310 5.604418 17 O 2.888295 4.321487 3.192274 2.007923 3.417118 18 H 4.508724 2.264280 5.778914 5.008157 2.824696 19 H 4.681439 1.803550 4.317970 2.524121 1.081371 11 12 13 14 15 11 C 0.000000 12 H 2.674011 0.000000 13 H 4.305802 2.453586 0.000000 14 H 1.079865 2.496502 4.489957 0.000000 15 S 3.650144 2.494151 3.468251 3.985936 0.000000 16 O 4.880670 2.994032 3.414263 5.049606 1.456316 17 O 4.057991 3.663279 3.889595 4.757228 1.690939 18 H 1.080768 3.753978 5.237376 1.800718 4.501383 19 H 4.110014 5.584439 5.650215 5.188485 4.956833 16 17 18 19 16 O 0.000000 17 O 2.616755 0.000000 18 H 5.821268 4.653257 0.000000 19 H 6.166447 3.742566 3.860686 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169705 -1.367905 1.321420 2 6 0 -0.401167 -1.453777 -0.071283 3 6 0 -1.528750 -0.425904 -0.186901 4 6 0 -1.070622 0.942126 0.168467 5 6 0 0.335949 0.956355 0.710287 6 6 0 0.533656 -0.135865 1.713868 7 1 0 -3.581621 -0.053697 -0.620553 8 1 0 0.267755 -2.271657 1.904353 9 1 0 -0.668796 -2.473942 -0.407702 10 6 0 -2.767175 -0.761638 -0.547434 11 6 0 -1.795735 2.053218 0.015432 12 1 0 0.655727 1.949385 1.078395 13 1 0 0.983606 0.109547 2.668230 14 1 0 -1.446083 3.038558 0.285538 15 16 0 1.379836 0.430154 -0.762365 16 8 0 2.735609 0.260759 -0.258340 17 8 0 0.604123 -1.049169 -1.025321 18 1 0 -2.799784 2.058164 -0.384466 19 1 0 -3.061202 -1.771203 -0.799802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6727388 0.9791802 0.8626283 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 351.3220214926 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:\TSLAB\exercise\3\DA ALT ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000151 0.000885 -0.000989 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340201936900E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9990 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 -0.000479014 -0.000073746 0.000539565 2 6 -0.000890450 0.000146765 0.000522896 3 6 -0.000739909 -0.000050058 0.000462412 4 6 0.000942755 -0.000701148 -0.000804568 5 6 -0.000875801 0.000436239 0.002162981 6 6 0.000247329 0.000512969 -0.001423502 7 1 0.000024425 0.000005590 -0.000036845 8 1 0.000234707 0.000022008 0.000052076 9 1 -0.000618659 -0.000546380 0.000168039 10 6 0.000000443 0.000150260 -0.000266190 11 6 -0.000036606 0.000158548 0.000306010 12 1 0.000025673 -0.000669188 -0.000583610 13 1 0.000166463 0.000131698 -0.000010125 14 1 0.000002251 -0.000004484 -0.000107576 15 16 -0.000063532 0.001698234 0.001064106 16 8 0.000274962 -0.000301382 -0.000386606 17 8 0.001786930 -0.000921797 -0.001748415 18 1 0.000002879 0.000028878 0.000013952 19 1 -0.000004844 -0.000023007 0.000075400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002162981 RMS 0.000671008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002099274 RMS 0.000348555 Search for a local minimum. Step number 10 out of a maximum of 114 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= -1.54D-04 DEPred=-1.18D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 1.9929D+00 1.9533D-01 Trust test= 1.31D+00 RLast= 6.51D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.01046 0.01376 0.01485 0.01930 0.02023 Eigenvalues --- 0.02143 0.02577 0.02849 0.02870 0.02884 Eigenvalues --- 0.02895 0.03218 0.04427 0.05520 0.06656 Eigenvalues --- 0.06898 0.07875 0.10832 0.11075 0.11773 Eigenvalues --- 0.12850 0.15771 0.15848 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16697 0.18706 0.20829 Eigenvalues --- 0.24721 0.25042 0.26068 0.30570 0.32621 Eigenvalues --- 0.34402 0.34660 0.35026 0.35362 0.35826 Eigenvalues --- 0.35856 0.35911 0.36080 0.36123 0.37401 Eigenvalues --- 0.42571 0.48361 0.50282 0.57186 0.57475 Eigenvalues --- 1.05415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.83831119D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46636 -0.46636 Iteration 1 RMS(Cart)= 0.00641304 RMS(Int)= 0.00003798 Iteration 2 RMS(Cart)= 0.00003819 RMS(Int)= 0.00001453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84897 0.00029 -0.00100 -0.00040 -0.00140 2.84757 R2 2.53843 0.00007 0.00086 -0.00213 -0.00126 2.53717 R3 2.04072 0.00001 0.00113 -0.00046 0.00067 2.04139 R4 2.89155 0.00031 -0.00021 -0.00029 -0.00050 2.89105 R5 2.09200 0.00056 0.00128 0.00025 0.00153 2.09353 R6 2.72835 0.00210 -0.00037 0.00576 0.00539 2.73374 R7 2.80780 0.00013 -0.00047 -0.00024 -0.00071 2.80709 R8 2.51866 0.00003 0.00003 0.00015 0.00018 2.51884 R9 2.84855 -0.00031 0.00031 -0.00067 -0.00036 2.84818 R10 2.52385 0.00017 0.00005 0.00011 0.00016 2.52401 R11 2.82778 -0.00106 0.00005 -0.00243 -0.00238 2.82541 R12 2.09058 -0.00082 0.00009 -0.00150 -0.00141 2.08917 R13 3.55313 -0.00004 0.00247 -0.00318 -0.00071 3.55242 R14 2.04710 0.00007 -0.00033 0.00022 -0.00011 2.04699 R15 2.04392 -0.00001 -0.00009 0.00000 -0.00009 2.04383 R16 2.04349 -0.00001 0.00006 0.00002 0.00007 2.04357 R17 2.04065 -0.00004 0.00004 -0.00014 -0.00010 2.04055 R18 2.04235 -0.00001 0.00024 -0.00007 0.00017 2.04253 R19 2.75204 0.00017 0.00102 -0.00010 0.00092 2.75296 R20 3.19541 0.00111 0.00820 0.00205 0.01025 3.20567 A1 2.00946 -0.00011 0.00004 0.00047 0.00049 2.00994 A2 2.07758 0.00020 0.00097 0.00097 0.00194 2.07952 A3 2.19601 -0.00009 -0.00104 -0.00153 -0.00257 2.19344 A4 1.88660 -0.00014 0.00016 0.00232 0.00248 1.88908 A5 2.00949 0.00005 0.00060 -0.00034 0.00026 2.00975 A6 1.90796 -0.00012 -0.00099 -0.00188 -0.00290 1.90505 A7 2.00195 -0.00007 -0.00056 -0.00124 -0.00181 2.00014 A8 1.84931 0.00011 0.00178 -0.00013 0.00166 1.85097 A9 1.79853 0.00019 -0.00096 0.00106 0.00011 1.79864 A10 1.95326 -0.00025 0.00064 -0.00032 0.00031 1.95357 A11 2.13643 0.00021 0.00048 0.00019 0.00068 2.13711 A12 2.19336 0.00004 -0.00109 0.00015 -0.00095 2.19242 A13 1.96316 0.00046 0.00016 0.00122 0.00136 1.96452 A14 2.17872 -0.00002 0.00115 -0.00014 0.00102 2.17974 A15 2.14117 -0.00043 -0.00126 -0.00109 -0.00235 2.13882 A16 1.93634 -0.00003 0.00041 0.00216 0.00258 1.93892 A17 1.97991 0.00024 -0.00042 0.00178 0.00135 1.98126 A18 1.80687 -0.00004 -0.00190 -0.00329 -0.00521 1.80166 A19 1.97559 0.00011 -0.00089 0.00162 0.00072 1.97631 A20 1.82106 0.00002 0.00176 -0.00100 0.00077 1.82183 A21 1.92980 -0.00035 0.00118 -0.00207 -0.00087 1.92893 A22 2.02386 0.00049 0.00042 0.00136 0.00176 2.02562 A23 2.18672 -0.00009 0.00114 -0.00099 0.00016 2.18687 A24 2.07188 -0.00040 -0.00140 -0.00043 -0.00183 2.07005 A25 2.15686 0.00000 0.00006 0.00006 0.00013 2.15699 A26 2.15430 -0.00002 -0.00013 -0.00010 -0.00023 2.15406 A27 1.97203 0.00001 0.00007 0.00004 0.00011 1.97214 A28 2.15874 0.00001 0.00031 0.00005 0.00035 2.15909 A29 2.15387 0.00003 -0.00006 0.00012 0.00006 2.15393 A30 1.97054 -0.00004 -0.00026 -0.00014 -0.00040 1.97014 A31 1.85286 0.00046 0.00502 0.00303 0.00805 1.86092 A32 1.68297 0.00039 -0.00153 0.00358 0.00200 1.68497 A33 1.95966 -0.00038 -0.01114 -0.00213 -0.01324 1.94642 A34 2.05086 -0.00083 -0.00021 -0.00456 -0.00484 2.04602 D1 -0.91274 0.00003 -0.00073 0.00041 -0.00032 -0.91306 D2 3.10651 0.00021 -0.00059 0.00036 -0.00024 3.10627 D3 1.09262 0.00002 0.00094 0.00052 0.00145 1.09408 D4 2.24547 0.00008 0.00159 0.00539 0.00699 2.25247 D5 -0.01846 0.00026 0.00174 0.00533 0.00708 -0.01138 D6 -2.03235 0.00007 0.00326 0.00550 0.00877 -2.02358 D7 -0.01338 0.00018 0.00239 0.00400 0.00640 -0.00697 D8 -3.11317 -0.00001 -0.00171 0.00571 0.00400 -3.10917 D9 3.11029 0.00012 -0.00010 -0.00133 -0.00141 3.10888 D10 0.01050 -0.00006 -0.00420 0.00037 -0.00382 0.00668 D11 0.95961 -0.00022 -0.00070 -0.00495 -0.00564 0.95397 D12 -2.16552 -0.00022 -0.00239 -0.00624 -0.00863 -2.17415 D13 -3.05544 -0.00033 -0.00020 -0.00440 -0.00459 -3.06003 D14 0.10261 -0.00033 -0.00189 -0.00569 -0.00758 0.09503 D15 -1.08400 -0.00007 -0.00054 -0.00384 -0.00434 -1.08834 D16 2.07406 -0.00006 -0.00223 -0.00512 -0.00733 2.06672 D17 -0.90051 0.00002 -0.00734 -0.00602 -0.01334 -0.91384 D18 1.12871 -0.00014 -0.00670 -0.00430 -0.01099 1.11773 D19 -3.04563 -0.00009 -0.00700 -0.00527 -0.01225 -3.05788 D20 -0.11933 -0.00015 0.00062 0.00299 0.00362 -0.11570 D21 3.00496 0.00007 0.00318 0.00229 0.00548 3.01045 D22 3.00516 -0.00015 0.00240 0.00433 0.00675 3.01191 D23 -0.15374 0.00006 0.00497 0.00363 0.00860 -0.14513 D24 3.12468 0.00003 0.00135 0.00106 0.00241 3.12709 D25 -0.01966 0.00006 0.00179 0.00203 0.00382 -0.01584 D26 0.00188 0.00004 -0.00061 -0.00041 -0.00102 0.00087 D27 3.14073 0.00007 -0.00017 0.00057 0.00039 3.14113 D28 -0.78970 0.00038 0.00094 0.00175 0.00268 -0.78702 D29 -3.03636 0.00005 0.00216 -0.00384 -0.00169 -3.03805 D30 1.15454 0.00037 0.00217 -0.00018 0.00197 1.15652 D31 2.36877 0.00016 -0.00160 0.00243 0.00084 2.36961 D32 0.12211 -0.00017 -0.00038 -0.00316 -0.00354 0.11857 D33 -1.97018 0.00015 -0.00037 0.00050 0.00013 -1.97005 D34 3.13521 -0.00004 -0.00107 0.00290 0.00184 3.13705 D35 0.00373 -0.00012 -0.00012 -0.00080 -0.00091 0.00282 D36 -0.02538 0.00020 0.00177 0.00215 0.00391 -0.02147 D37 3.12632 0.00013 0.00272 -0.00155 0.00116 3.12749 D38 0.89849 -0.00044 -0.00266 -0.00589 -0.00856 0.88994 D39 -2.28200 -0.00026 0.00123 -0.00750 -0.00628 -2.28827 D40 -3.13571 -0.00004 -0.00363 -0.00024 -0.00386 -3.13958 D41 -0.03302 0.00014 0.00026 -0.00184 -0.00158 -0.03460 D42 -1.03664 -0.00039 -0.00154 -0.00251 -0.00403 -1.04067 D43 2.06605 -0.00021 0.00235 -0.00412 -0.00175 2.06430 D44 -3.01959 0.00016 0.00563 -0.00420 0.00143 -3.01815 D45 -1.00444 0.00002 -0.00556 -0.00435 -0.00992 -1.01436 D46 -0.99211 0.00012 0.00602 -0.00353 0.00248 -0.98962 D47 1.02304 -0.00001 -0.00517 -0.00368 -0.00887 1.01417 D48 1.13740 0.00008 0.00664 -0.00331 0.00335 1.14075 D49 -3.13063 -0.00006 -0.00455 -0.00345 -0.00801 -3.13864 D50 -0.09530 0.00017 0.00821 0.00695 0.01516 -0.08015 D51 1.83184 0.00077 0.00997 0.01147 0.02145 1.85329 Item Value Threshold Converged? Maximum Force 0.002099 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.030973 0.001800 NO RMS Displacement 0.006427 0.001200 NO Predicted change in Energy=-4.516349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059406 -1.219624 -0.039661 2 6 0 -0.475980 -1.110559 -1.443985 3 6 0 -1.565373 -0.036538 -1.458965 4 6 0 -1.075830 1.257833 -0.919051 5 6 0 0.313803 1.156120 -0.344412 6 6 0 0.453969 -0.061114 0.512409 7 1 0 -3.588416 0.464112 -1.903958 8 1 0 0.118329 -2.192139 0.426923 9 1 0 -0.768772 -2.070985 -1.912160 10 6 0 -2.800961 -0.277250 -1.897179 11 6 0 -1.761218 2.403965 -0.943346 12 1 0 0.653707 2.082222 0.154604 13 1 0 0.889191 0.046129 1.498535 14 1 0 -1.387997 3.333995 -0.541176 15 16 0 1.376792 0.791360 -1.851356 16 8 0 2.717762 0.509088 -1.356992 17 8 0 0.573037 -0.628497 -2.315725 18 1 0 -2.752998 2.495564 -1.363151 19 1 0 -3.119479 -1.235415 -2.284363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506870 0.000000 3 C 2.460492 1.529877 0.000000 4 C 2.863543 2.498932 1.485448 0.000000 5 C 2.408682 2.640199 2.489168 1.507195 0.000000 6 C 1.342612 2.406993 2.822173 2.475679 1.495141 7 H 4.429127 3.518298 2.131049 2.813027 4.258916 8 H 1.080259 2.241275 3.322355 3.891012 3.441512 9 H 2.217419 1.107851 2.231353 3.487346 3.747534 10 C 3.538381 2.511041 1.332912 2.507846 3.763959 11 C 4.154721 3.775494 2.502053 1.335651 2.494304 12 H 3.360523 3.745067 3.466563 2.196281 1.105539 13 H 2.157944 3.443841 3.844284 3.342792 2.227017 14 H 4.804366 4.626111 3.497755 2.133233 2.770916 15 S 3.010282 2.686264 3.081512 2.664985 1.879860 16 O 3.433753 3.582012 4.318952 3.891497 2.687561 17 O 2.407013 1.446635 2.378498 2.868398 2.671728 18 H 4.843950 4.265615 2.798423 2.131219 3.498172 19 H 3.891560 2.776672 2.129280 3.500980 4.611970 6 7 8 9 10 6 C 0.000000 7 H 4.738731 0.000000 8 H 2.158988 5.121389 0.000000 9 H 3.378345 3.791724 2.504583 0.000000 10 C 4.055540 1.081548 4.194104 2.710628 0.000000 11 C 3.619792 2.832747 5.151165 4.684947 3.029814 12 H 2.182157 4.985134 4.316358 4.852225 4.659576 13 H 1.083219 5.639205 2.598543 4.343254 5.025203 14 H 4.003704 3.864615 5.808992 5.610423 4.108077 15 S 2.676882 4.976258 3.959236 3.577732 4.312499 16 O 2.990743 6.330013 4.151630 4.372746 5.600574 17 O 2.886943 4.322157 3.189647 2.010992 3.417956 18 H 4.509874 2.262121 5.781301 5.009185 2.824178 19 H 4.687264 1.803607 4.330103 2.522407 1.081409 11 12 13 14 15 11 C 0.000000 12 H 2.672241 0.000000 13 H 4.306604 2.450975 0.000000 14 H 1.079811 2.493912 4.489550 0.000000 15 S 3.643087 2.492599 3.466250 3.978142 0.000000 16 O 4.880873 3.003331 3.422285 5.050040 1.456802 17 O 4.065464 3.668382 3.886341 4.764034 1.696365 18 H 1.080858 3.752342 5.239706 1.800511 4.494198 19 H 4.109535 5.584997 5.658808 5.188086 4.950935 16 17 18 19 16 O 0.000000 17 O 2.610194 0.000000 18 H 5.820252 4.661509 0.000000 19 H 6.162522 3.742193 3.860458 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169452 -1.368096 1.325298 2 6 0 -0.401447 -1.455804 -0.066477 3 6 0 -1.527489 -0.427287 -0.187740 4 6 0 -1.070883 0.940105 0.170458 5 6 0 0.334249 0.956260 0.715413 6 6 0 0.536152 -0.136832 1.715330 7 1 0 -3.576348 -0.051381 -0.637457 8 1 0 0.272749 -2.270878 1.909485 9 1 0 -0.671410 -2.476803 -0.401163 10 6 0 -2.763708 -0.760668 -0.558247 11 6 0 -1.795985 2.051640 0.019860 12 1 0 0.653181 1.948646 1.083747 13 1 0 0.989885 0.108862 2.667761 14 1 0 -1.446121 3.036627 0.290762 15 16 0 1.374423 0.436078 -0.761517 16 8 0 2.735357 0.261474 -0.271979 17 8 0 0.609961 -1.055980 -1.020389 18 1 0 -2.799708 2.057718 -0.381084 19 1 0 -3.057595 -1.769914 -0.812211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6687042 0.9796898 0.8631000 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 351.2588383360 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:\TSLAB\exercise\3\DA ALT ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000206 -0.000143 -0.000411 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340739477285E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9990 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 -0.000136777 -0.000912261 0.000444512 2 6 0.000075108 0.000319528 -0.000865119 3 6 -0.000569711 0.000005149 0.000253659 4 6 0.000659478 -0.000292415 -0.000306945 5 6 -0.000276379 0.000267134 0.001086191 6 6 0.000150766 0.001015724 -0.000494946 7 1 0.000011100 0.000018883 -0.000032427 8 1 0.000022289 0.000017603 -0.000114792 9 1 -0.000298161 -0.000161881 0.000264915 10 6 0.000074298 0.000001422 -0.000127299 11 6 -0.000151141 0.000137673 -0.000004835 12 1 0.000020242 -0.000321693 -0.000343517 13 1 0.000209436 0.000027312 0.000155766 14 1 -0.000011823 -0.000018361 0.000000759 15 16 0.000050510 -0.000216542 0.000386073 16 8 -0.000295688 0.000186820 -0.000172683 17 8 0.000448027 -0.000076369 -0.000196087 18 1 0.000017738 0.000007593 0.000044621 19 1 0.000000690 -0.000005318 0.000022154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086191 RMS 0.000342574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000755125 RMS 0.000154144 Search for a local minimum. Step number 11 out of a maximum of 114 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 11 DE= -5.38D-05 DEPred=-4.52D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.29D-02 DXNew= 1.9929D+00 1.5856D-01 Trust test= 1.19D+00 RLast= 5.29D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00935 0.01352 0.01474 0.01903 0.02018 Eigenvalues --- 0.02076 0.02546 0.02845 0.02873 0.02881 Eigenvalues --- 0.02893 0.03261 0.04621 0.05180 0.06533 Eigenvalues --- 0.06846 0.07866 0.10829 0.11198 0.11788 Eigenvalues --- 0.12748 0.15763 0.15950 0.15999 0.16000 Eigenvalues --- 0.16001 0.16012 0.16314 0.18721 0.20825 Eigenvalues --- 0.24634 0.25054 0.26181 0.30560 0.31696 Eigenvalues --- 0.34427 0.34458 0.34893 0.35368 0.35853 Eigenvalues --- 0.35895 0.36067 0.36081 0.36381 0.38315 Eigenvalues --- 0.40907 0.46443 0.50326 0.57151 0.57489 Eigenvalues --- 1.05909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-5.49341795D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29679 -0.35763 0.06084 Iteration 1 RMS(Cart)= 0.00402104 RMS(Int)= 0.00000901 Iteration 2 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84757 0.00046 -0.00029 0.00107 0.00079 2.84836 R2 2.53717 0.00076 -0.00049 0.00228 0.00180 2.53897 R3 2.04139 -0.00006 0.00005 -0.00007 -0.00002 2.04138 R4 2.89105 0.00018 -0.00012 0.00044 0.00031 2.89136 R5 2.09353 0.00011 0.00029 0.00018 0.00047 2.09401 R6 2.73374 0.00028 0.00165 -0.00101 0.00064 2.73439 R7 2.80709 0.00012 -0.00015 0.00014 -0.00002 2.80707 R8 2.51884 -0.00004 0.00005 -0.00009 -0.00004 2.51880 R9 2.84818 -0.00012 -0.00015 -0.00060 -0.00075 2.84744 R10 2.52401 0.00018 0.00004 0.00033 0.00037 2.52438 R11 2.82541 -0.00049 -0.00071 -0.00088 -0.00159 2.82381 R12 2.08917 -0.00042 -0.00043 -0.00107 -0.00150 2.08766 R13 3.55242 -0.00013 -0.00053 0.00243 0.00190 3.55432 R14 2.04699 0.00023 0.00001 0.00078 0.00079 2.04778 R15 2.04383 0.00001 -0.00002 0.00002 0.00001 2.04384 R16 2.04357 0.00000 0.00001 0.00000 0.00001 2.04358 R17 2.04055 -0.00002 -0.00004 -0.00003 -0.00007 2.04048 R18 2.04253 -0.00003 0.00002 -0.00009 -0.00007 2.04245 R19 2.75296 -0.00037 0.00014 -0.00030 -0.00016 2.75280 R20 3.20567 0.00002 0.00197 -0.00096 0.00101 3.20668 A1 2.00994 -0.00022 0.00014 -0.00074 -0.00061 2.00934 A2 2.07952 0.00003 0.00045 -0.00033 0.00012 2.07964 A3 2.19344 0.00019 -0.00063 0.00101 0.00038 2.19382 A4 1.88908 0.00002 0.00072 0.00031 0.00102 1.89010 A5 2.00975 -0.00009 0.00000 -0.00155 -0.00155 2.00820 A6 1.90505 -0.00009 -0.00073 -0.00103 -0.00176 1.90329 A7 2.00014 -0.00005 -0.00046 -0.00100 -0.00147 1.99868 A8 1.85097 0.00006 0.00026 0.00087 0.00114 1.85211 A9 1.79864 0.00017 0.00016 0.00266 0.00282 1.80146 A10 1.95357 -0.00014 0.00001 -0.00019 -0.00018 1.95339 A11 2.13711 0.00003 0.00014 -0.00010 0.00003 2.13714 A12 2.19242 0.00011 -0.00014 0.00033 0.00020 2.19261 A13 1.96452 0.00026 0.00038 0.00097 0.00135 1.96586 A14 2.17974 -0.00015 0.00015 -0.00056 -0.00041 2.17933 A15 2.13882 -0.00010 -0.00053 -0.00038 -0.00091 2.13791 A16 1.93892 0.00013 0.00071 0.00132 0.00202 1.94094 A17 1.98126 0.00008 0.00046 0.00113 0.00157 1.98283 A18 1.80166 -0.00016 -0.00130 -0.00190 -0.00320 1.79846 A19 1.97631 0.00002 0.00033 0.00132 0.00165 1.97796 A20 1.82183 -0.00008 0.00000 -0.00143 -0.00143 1.82040 A21 1.92893 -0.00004 -0.00041 -0.00102 -0.00143 1.92750 A22 2.02562 0.00011 0.00047 0.00069 0.00115 2.02677 A23 2.18687 -0.00003 -0.00010 -0.00011 -0.00021 2.18666 A24 2.07005 -0.00008 -0.00036 -0.00059 -0.00095 2.06910 A25 2.15699 -0.00001 0.00003 -0.00006 -0.00003 2.15695 A26 2.15406 0.00000 -0.00005 0.00000 -0.00005 2.15401 A27 1.97214 0.00001 0.00002 0.00006 0.00009 1.97222 A28 2.15909 -0.00001 0.00006 -0.00009 -0.00003 2.15906 A29 2.15393 0.00002 0.00003 0.00016 0.00018 2.15412 A30 1.97014 -0.00001 -0.00008 -0.00008 -0.00016 1.96998 A31 1.86092 -0.00005 0.00174 -0.00047 0.00127 1.86219 A32 1.68497 0.00028 0.00079 0.00061 0.00139 1.68636 A33 1.94642 0.00007 -0.00248 0.00186 -0.00063 1.94579 A34 2.04602 -0.00020 -0.00141 0.00037 -0.00105 2.04497 D1 -0.91306 0.00000 0.00000 -0.00109 -0.00109 -0.91415 D2 3.10627 0.00012 0.00001 0.00128 0.00129 3.10756 D3 1.09408 0.00003 0.00031 -0.00043 -0.00012 1.09396 D4 2.25247 0.00002 0.00187 0.00111 0.00299 2.25545 D5 -0.01138 0.00014 0.00187 0.00349 0.00536 -0.00602 D6 -2.02358 0.00005 0.00218 0.00177 0.00395 -2.01963 D7 -0.00697 0.00010 0.00159 0.00298 0.00457 -0.00240 D8 -3.10917 0.00005 0.00141 0.00337 0.00478 -3.10439 D9 3.10888 0.00007 -0.00041 0.00059 0.00019 3.10907 D10 0.00668 0.00003 -0.00058 0.00098 0.00040 0.00708 D11 0.95397 -0.00001 -0.00158 -0.00019 -0.00178 0.95219 D12 -2.17415 -0.00008 -0.00225 -0.00379 -0.00604 -2.18019 D13 -3.06003 -0.00016 -0.00134 -0.00286 -0.00420 -3.06423 D14 0.09503 -0.00023 -0.00200 -0.00646 -0.00846 0.08658 D15 -1.08834 0.00006 -0.00122 0.00040 -0.00082 -1.08916 D16 2.06672 -0.00001 -0.00189 -0.00320 -0.00508 2.06164 D17 -0.91384 -0.00010 -0.00300 -0.00321 -0.00620 -0.92004 D18 1.11773 -0.00009 -0.00239 -0.00289 -0.00527 1.11245 D19 -3.05788 -0.00004 -0.00272 -0.00238 -0.00509 -3.06296 D20 -0.11570 -0.00012 0.00099 -0.00047 0.00053 -0.11517 D21 3.01045 -0.00007 0.00121 0.00148 0.00269 3.01314 D22 3.01191 -0.00005 0.00169 0.00326 0.00495 3.01686 D23 -0.14513 0.00000 0.00191 0.00521 0.00711 -0.13802 D24 3.12709 0.00007 0.00054 0.00325 0.00379 3.13088 D25 -0.01584 0.00006 0.00090 0.00245 0.00335 -0.01249 D26 0.00087 -0.00001 -0.00022 -0.00084 -0.00107 -0.00020 D27 3.14113 -0.00002 0.00014 -0.00164 -0.00151 3.13962 D28 -0.78702 0.00010 0.00067 0.00187 0.00255 -0.78447 D29 -3.03805 -0.00012 -0.00078 -0.00206 -0.00285 -3.04090 D30 1.15652 -0.00002 0.00030 -0.00020 0.00010 1.15661 D31 2.36961 0.00005 0.00046 -0.00002 0.00044 2.37005 D32 0.11857 -0.00017 -0.00100 -0.00395 -0.00495 0.11362 D33 -1.97005 -0.00007 0.00009 -0.00209 -0.00201 -1.97206 D34 3.13705 -0.00004 0.00069 -0.00191 -0.00122 3.13582 D35 0.00282 0.00000 -0.00025 0.00037 0.00012 0.00294 D36 -0.02147 0.00002 0.00093 0.00023 0.00116 -0.02031 D37 3.12749 0.00006 -0.00001 0.00251 0.00250 3.12999 D38 0.88994 -0.00022 -0.00219 -0.00370 -0.00590 0.88404 D39 -2.28827 -0.00019 -0.00202 -0.00406 -0.00608 -2.29435 D40 -3.13958 0.00003 -0.00067 0.00011 -0.00056 -3.14014 D41 -0.03460 0.00007 -0.00050 -0.00024 -0.00075 -0.03535 D42 -1.04067 -0.00006 -0.00100 -0.00133 -0.00233 -1.04300 D43 2.06430 -0.00002 -0.00083 -0.00169 -0.00251 2.06179 D44 -3.01815 -0.00010 -0.00031 -0.00367 -0.00398 -3.02214 D45 -1.01436 0.00007 -0.00222 -0.00156 -0.00379 -1.01815 D46 -0.98962 -0.00004 -0.00005 -0.00354 -0.00359 -0.99321 D47 1.01417 0.00012 -0.00196 -0.00143 -0.00339 1.01078 D48 1.14075 -0.00009 0.00013 -0.00337 -0.00325 1.13750 D49 -3.13864 0.00008 -0.00178 -0.00126 -0.00305 3.14149 D50 -0.08015 0.00008 0.00343 0.00324 0.00667 -0.07348 D51 1.85329 0.00017 0.00506 0.00351 0.00856 1.86184 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.018021 0.001800 NO RMS Displacement 0.004021 0.001200 NO Predicted change in Energy=-9.441729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058860 -1.220336 -0.037035 2 6 0 -0.477588 -1.112017 -1.441456 3 6 0 -1.566188 -0.036982 -1.458199 4 6 0 -1.075992 1.257079 -0.918161 5 6 0 0.312733 1.156347 -0.342190 6 6 0 0.456348 -0.060690 0.512866 7 1 0 -3.585952 0.467495 -1.913494 8 1 0 0.119746 -2.192734 0.429520 9 1 0 -0.773558 -2.073370 -1.906309 10 6 0 -2.800099 -0.275515 -1.902237 11 6 0 -1.761898 2.403151 -0.941283 12 1 0 0.654124 2.082438 0.154061 13 1 0 0.896663 0.046901 1.497150 14 1 0 -1.388991 3.332868 -0.538194 15 16 0 1.373090 0.791092 -1.852118 16 8 0 2.716871 0.514017 -1.362719 17 8 0 0.573521 -0.632936 -2.312885 18 1 0 -2.754173 2.494733 -1.359824 19 1 0 -3.118546 -1.233273 -2.290504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507286 0.000000 3 C 2.461873 1.530042 0.000000 4 C 2.863888 2.498907 1.485439 0.000000 5 C 2.409604 2.641679 2.489951 1.506800 0.000000 6 C 1.343565 2.407675 2.824237 2.476372 1.494298 7 H 4.433343 3.518466 2.131018 2.813189 4.259490 8 H 1.080249 2.241721 3.324625 3.891946 3.442256 9 H 2.216928 1.108100 2.230682 3.487089 3.749342 10 C 3.541936 2.511197 1.332892 2.507946 3.764797 11 C 4.154814 3.775715 2.501950 1.335845 2.493497 12 H 3.361425 3.745796 3.467148 2.196402 1.104744 13 H 2.159057 3.444860 3.847956 3.345089 2.225986 14 H 4.804071 4.626396 3.497670 2.133364 2.769752 15 S 3.011241 2.686164 3.078999 2.662221 1.880865 16 O 3.439541 3.585353 4.319411 3.890448 2.689601 17 O 2.406119 1.446975 2.379917 2.870244 2.674544 18 H 4.844034 4.265928 2.798315 2.131466 3.497537 19 H 3.895407 2.776732 2.129239 3.501029 4.613012 6 7 8 9 10 6 C 0.000000 7 H 4.744091 0.000000 8 H 2.160060 5.128230 0.000000 9 H 3.378750 3.790199 2.503665 0.000000 10 C 4.059965 1.081553 4.199800 2.709090 0.000000 11 C 3.620177 2.831807 5.151878 4.684798 3.029281 12 H 2.181939 4.986088 4.317237 4.853261 4.660468 13 H 1.083636 5.648295 2.599884 4.343814 5.032478 14 H 4.003279 3.863735 5.809048 5.610517 4.107586 15 S 2.675649 4.969968 3.959793 3.579969 4.307629 16 O 2.993004 6.327014 4.157365 4.378716 5.599232 17 O 2.885491 4.321074 3.187423 2.013647 3.417264 18 H 4.510499 2.260111 5.782172 5.008897 2.823225 19 H 4.691876 1.803668 4.336546 2.520385 1.081416 11 12 13 14 15 11 C 0.000000 12 H 2.672041 0.000000 13 H 4.308807 2.450739 0.000000 14 H 1.079775 2.493414 4.490481 0.000000 15 S 3.640949 2.491835 3.463871 3.976948 0.000000 16 O 4.879120 3.002581 3.422018 5.048155 1.456719 17 O 4.068574 3.669547 3.883679 4.767450 1.696901 18 H 1.080820 3.752109 5.242402 1.800352 4.492109 19 H 4.109071 5.585954 5.666310 5.187639 4.946214 16 17 18 19 16 O 0.000000 17 O 2.610032 0.000000 18 H 5.818554 4.665210 0.000000 19 H 6.161647 3.740623 3.859659 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169756 -1.368067 1.328259 2 6 0 -0.402500 -1.456781 -0.063345 3 6 0 -1.527646 -0.427263 -0.186512 4 6 0 -1.070020 0.939853 0.171401 5 6 0 0.334323 0.956972 0.717269 6 6 0 0.539621 -0.135840 1.715538 7 1 0 -3.573621 -0.048471 -0.646665 8 1 0 0.274954 -2.270553 1.912545 9 1 0 -0.675807 -2.478401 -0.394225 10 6 0 -2.762545 -0.759015 -0.562767 11 6 0 -1.795419 2.051572 0.021876 12 1 0 0.654957 1.949065 1.082512 13 1 0 0.998644 0.110261 2.665801 14 1 0 -1.445580 3.036352 0.293422 15 16 0 1.371391 0.435268 -0.762585 16 8 0 2.734910 0.265115 -0.278959 17 8 0 0.610981 -1.060242 -1.016943 18 1 0 -2.799692 2.057885 -0.377584 19 1 0 -3.056660 -1.767996 -0.817550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6667288 0.9799578 0.8633673 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 351.2284252911 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:\TSLAB\exercise\3\DA ALT ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000267 -0.000336 -0.000029 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340851940894E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9990 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 0.000331190 0.000203333 0.000533447 2 6 0.000043279 0.000238250 -0.000373250 3 6 -0.000098389 0.000073182 -0.000010414 4 6 0.000131561 -0.000047164 0.000034286 5 6 0.000093067 -0.000171119 0.000169030 6 6 -0.000286257 -0.000121845 -0.000411499 7 1 -0.000009388 -0.000000233 0.000017564 8 1 -0.000012505 0.000121961 -0.000096276 9 1 -0.000045875 0.000028361 0.000130833 10 6 0.000068804 -0.000009190 -0.000093449 11 6 -0.000126149 -0.000017118 0.000029756 12 1 0.000006715 -0.000046466 -0.000078703 13 1 0.000053414 -0.000091057 0.000025040 14 1 0.000013978 -0.000000610 -0.000013142 15 16 0.000162408 -0.000268899 0.000201065 16 8 -0.000357206 0.000173275 -0.000092198 17 8 0.000006719 -0.000064253 0.000017851 18 1 0.000032355 0.000006437 -0.000017810 19 1 -0.000007721 -0.000006846 0.000027869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533447 RMS 0.000157277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456330 RMS 0.000081696 Search for a local minimum. Step number 12 out of a maximum of 114 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 11 12 DE= -1.12D-05 DEPred=-9.44D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 1.9929D+00 8.7772D-02 Trust test= 1.19D+00 RLast= 2.93D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00774 0.01337 0.01460 0.01887 0.02034 Eigenvalues --- 0.02090 0.02609 0.02845 0.02881 0.02888 Eigenvalues --- 0.02926 0.03182 0.04461 0.04917 0.06472 Eigenvalues --- 0.06899 0.07845 0.10782 0.11385 0.11883 Eigenvalues --- 0.12713 0.15776 0.15859 0.15994 0.16000 Eigenvalues --- 0.16000 0.16003 0.16330 0.18782 0.20774 Eigenvalues --- 0.24689 0.25056 0.26947 0.30584 0.31978 Eigenvalues --- 0.34021 0.34481 0.34983 0.35398 0.35853 Eigenvalues --- 0.35894 0.36069 0.36082 0.37257 0.37898 Eigenvalues --- 0.39472 0.49488 0.54469 0.57237 0.57518 Eigenvalues --- 1.05794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.25130996D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12777 -0.00043 -0.24282 0.11547 Iteration 1 RMS(Cart)= 0.00183468 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84836 0.00021 0.00017 0.00045 0.00062 2.84898 R2 2.53897 -0.00046 -0.00014 -0.00065 -0.00079 2.53817 R3 2.04138 -0.00015 -0.00020 -0.00023 -0.00042 2.04095 R4 2.89136 -0.00004 0.00003 0.00009 0.00012 2.89148 R5 2.09401 -0.00007 -0.00006 0.00000 -0.00006 2.09394 R6 2.73439 -0.00012 0.00086 -0.00102 -0.00016 2.73423 R7 2.80707 -0.00009 0.00002 -0.00023 -0.00021 2.80686 R8 2.51880 -0.00003 0.00001 -0.00007 -0.00006 2.51874 R9 2.84744 -0.00001 -0.00022 -0.00005 -0.00027 2.84717 R10 2.52438 0.00003 0.00005 0.00007 0.00012 2.52450 R11 2.82381 -0.00018 -0.00052 -0.00027 -0.00079 2.82302 R12 2.08766 -0.00007 -0.00039 -0.00009 -0.00048 2.08718 R13 3.55432 -0.00015 -0.00046 0.00074 0.00028 3.55460 R14 2.04778 0.00004 0.00017 0.00009 0.00026 2.04803 R15 2.04384 0.00001 0.00001 0.00001 0.00002 2.04386 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04048 0.00000 -0.00003 0.00002 -0.00001 2.04047 R18 2.04245 -0.00002 -0.00005 -0.00003 -0.00007 2.04238 R19 2.75280 -0.00039 -0.00016 -0.00026 -0.00042 2.75238 R20 3.20668 -0.00012 -0.00060 0.00048 -0.00011 3.20657 A1 2.00934 -0.00001 -0.00003 -0.00019 -0.00022 2.00912 A2 2.07964 -0.00003 0.00002 -0.00020 -0.00018 2.07947 A3 2.19382 0.00004 -0.00002 0.00039 0.00037 2.19419 A4 1.89010 0.00000 0.00041 0.00029 0.00070 1.89080 A5 2.00820 -0.00001 -0.00031 -0.00082 -0.00113 2.00707 A6 1.90329 -0.00004 -0.00035 -0.00026 -0.00061 1.90268 A7 1.99868 -0.00003 -0.00028 -0.00035 -0.00063 1.99805 A8 1.85211 0.00009 -0.00008 0.00063 0.00055 1.85265 A9 1.80146 0.00000 0.00061 0.00064 0.00125 1.80271 A10 1.95339 -0.00007 -0.00014 0.00000 -0.00014 1.95325 A11 2.13714 -0.00001 -0.00003 -0.00010 -0.00013 2.13701 A12 2.19261 0.00008 0.00018 0.00011 0.00028 2.19289 A13 1.96586 0.00000 0.00031 -0.00011 0.00020 1.96607 A14 2.17933 -0.00007 -0.00021 -0.00014 -0.00035 2.17898 A15 2.13791 0.00007 -0.00010 0.00026 0.00015 2.13806 A16 1.94094 0.00004 0.00048 0.00001 0.00049 1.94144 A17 1.98283 -0.00002 0.00048 -0.00014 0.00033 1.98316 A18 1.79846 -0.00001 -0.00060 -0.00017 -0.00076 1.79770 A19 1.97796 0.00003 0.00052 0.00004 0.00057 1.97853 A20 1.82040 -0.00003 -0.00052 0.00029 -0.00023 1.82017 A21 1.92750 -0.00001 -0.00059 -0.00003 -0.00062 1.92688 A22 2.02677 0.00007 0.00027 0.00014 0.00041 2.02717 A23 2.18666 -0.00013 -0.00029 -0.00043 -0.00071 2.18595 A24 2.06910 0.00005 -0.00001 0.00028 0.00027 2.06937 A25 2.15695 0.00000 0.00000 -0.00001 -0.00002 2.15694 A26 2.15401 0.00000 0.00000 0.00000 0.00000 2.15401 A27 1.97222 0.00000 0.00001 0.00001 0.00002 1.97224 A28 2.15906 -0.00001 -0.00003 -0.00005 -0.00009 2.15897 A29 2.15412 0.00001 0.00005 0.00004 0.00009 2.15421 A30 1.96998 0.00000 -0.00001 0.00001 0.00001 1.96999 A31 1.86219 -0.00010 -0.00005 -0.00038 -0.00043 1.86176 A32 1.68636 0.00006 0.00081 -0.00010 0.00071 1.68708 A33 1.94579 0.00006 0.00099 -0.00004 0.00093 1.94672 A34 2.04497 -0.00010 -0.00070 -0.00021 -0.00089 2.04408 D1 -0.91415 -0.00002 0.00000 0.00001 0.00002 -0.91413 D2 3.10756 0.00004 0.00028 0.00090 0.00119 3.10875 D3 1.09396 0.00007 -0.00006 0.00077 0.00072 1.09467 D4 2.25545 -0.00003 0.00088 0.00003 0.00090 2.25636 D5 -0.00602 0.00003 0.00116 0.00092 0.00207 -0.00394 D6 -2.01963 0.00006 0.00081 0.00079 0.00160 -2.01803 D7 -0.00240 0.00000 0.00081 0.00032 0.00113 -0.00127 D8 -3.10439 0.00002 0.00154 0.00052 0.00206 -3.10233 D9 3.10907 0.00001 -0.00013 0.00029 0.00016 3.10923 D10 0.00708 0.00003 0.00061 0.00049 0.00110 0.00818 D11 0.95219 -0.00005 -0.00077 -0.00098 -0.00175 0.95044 D12 -2.18019 -0.00004 -0.00128 -0.00130 -0.00258 -2.18277 D13 -3.06423 -0.00010 -0.00107 -0.00213 -0.00320 -3.06743 D14 0.08658 -0.00008 -0.00158 -0.00245 -0.00403 0.08255 D15 -1.08916 -0.00006 -0.00052 -0.00115 -0.00167 -1.09084 D16 2.06164 -0.00004 -0.00103 -0.00147 -0.00250 2.05914 D17 -0.92004 -0.00001 -0.00067 -0.00206 -0.00272 -0.92277 D18 1.11245 0.00002 -0.00041 -0.00151 -0.00192 1.11053 D19 -3.06296 0.00003 -0.00048 -0.00132 -0.00180 -3.06476 D20 -0.11517 -0.00001 0.00038 0.00135 0.00173 -0.11345 D21 3.01314 -0.00001 0.00025 0.00149 0.00174 3.01488 D22 3.01686 -0.00003 0.00090 0.00169 0.00258 3.01944 D23 -0.13802 -0.00003 0.00077 0.00183 0.00260 -0.13542 D24 3.13088 -0.00003 0.00046 -0.00031 0.00015 3.13103 D25 -0.01249 0.00001 0.00047 0.00110 0.00157 -0.01092 D26 -0.00020 -0.00001 -0.00012 -0.00068 -0.00079 -0.00099 D27 3.13962 0.00004 -0.00010 0.00073 0.00063 3.14025 D28 -0.78447 0.00001 0.00043 -0.00102 -0.00058 -0.78505 D29 -3.04090 -0.00004 -0.00111 -0.00098 -0.00209 -3.04299 D30 1.15661 -0.00001 -0.00027 -0.00076 -0.00104 1.15558 D31 2.37005 0.00001 0.00056 -0.00115 -0.00059 2.36946 D32 0.11362 -0.00005 -0.00099 -0.00111 -0.00210 0.11152 D33 -1.97206 -0.00001 -0.00015 -0.00090 -0.00105 -1.97310 D34 3.13582 0.00001 0.00034 0.00010 0.00045 3.13627 D35 0.00294 -0.00003 -0.00007 -0.00057 -0.00065 0.00229 D36 -0.02031 0.00002 0.00021 0.00025 0.00046 -0.01984 D37 3.12999 -0.00002 -0.00021 -0.00042 -0.00063 3.12936 D38 0.88404 -0.00001 -0.00118 0.00013 -0.00106 0.88298 D39 -2.29435 -0.00003 -0.00188 -0.00008 -0.00196 -2.29631 D40 -3.14014 0.00002 0.00034 -0.00001 0.00032 -3.13982 D41 -0.03535 0.00000 -0.00036 -0.00022 -0.00058 -0.03592 D42 -1.04300 0.00000 -0.00043 0.00016 -0.00027 -1.04327 D43 2.06179 -0.00002 -0.00113 -0.00004 -0.00117 2.06062 D44 -3.02214 -0.00009 -0.00172 -0.00116 -0.00289 -3.02503 D45 -1.01815 -0.00003 -0.00037 -0.00135 -0.00173 -1.01987 D46 -0.99321 -0.00006 -0.00163 -0.00110 -0.00274 -0.99595 D47 1.01078 0.00000 -0.00028 -0.00129 -0.00158 1.00920 D48 1.13750 -0.00005 -0.00163 -0.00089 -0.00253 1.13497 D49 3.14149 0.00001 -0.00028 -0.00108 -0.00137 3.14012 D50 -0.07348 0.00005 0.00075 0.00217 0.00293 -0.07055 D51 1.86184 -0.00002 0.00135 0.00169 0.00304 1.86488 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.007171 0.001800 NO RMS Displacement 0.001835 0.001200 NO Predicted change in Energy=-1.826338D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058887 -1.220139 -0.035757 2 6 0 -0.478174 -1.112315 -1.440337 3 6 0 -1.566330 -0.036761 -1.458338 4 6 0 -1.076131 1.256815 -0.917445 5 6 0 0.312588 1.156028 -0.341846 6 6 0 0.457074 -0.060622 0.512880 7 1 0 -3.584985 0.468718 -1.917289 8 1 0 0.120079 -2.192271 0.430794 9 1 0 -0.775650 -2.074215 -1.903013 10 6 0 -2.799420 -0.274595 -1.904925 11 6 0 -1.762512 2.402694 -0.939725 12 1 0 0.654893 2.082162 0.153123 13 1 0 0.899525 0.046549 1.496401 14 1 0 -1.389654 3.332338 -0.536430 15 16 0 1.371429 0.790230 -1.852891 16 8 0 2.716139 0.516928 -1.364577 17 8 0 0.573631 -0.635285 -2.311909 18 1 0 -2.754622 2.494385 -1.358531 19 1 0 -3.117794 -1.232375 -2.293194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507616 0.000000 3 C 2.462814 1.530106 0.000000 4 C 2.863728 2.498749 1.485328 0.000000 5 C 2.409196 2.641471 2.489906 1.506655 0.000000 6 C 1.343144 2.407448 2.824966 2.476325 1.493877 7 H 4.435111 3.518440 2.130989 2.813385 4.259752 8 H 1.080025 2.241728 3.325510 3.891640 3.441677 9 H 2.216426 1.108067 2.230276 3.486745 3.749130 10 C 3.543693 2.511135 1.332860 2.507999 3.764902 11 C 4.154465 3.775636 2.501677 1.335910 2.493526 12 H 3.360967 3.745350 3.467056 2.196306 1.104487 13 H 2.158397 3.444626 3.849398 3.345835 2.225891 14 H 4.803540 4.626314 3.497422 2.133370 2.769804 15 S 3.011034 2.685314 3.077339 2.661449 1.881013 16 O 3.441533 3.586615 4.319132 3.889559 2.689142 17 O 2.405803 1.446890 2.380388 2.871634 2.675462 18 H 4.843889 4.265817 2.797982 2.131542 3.497516 19 H 3.897112 2.776576 2.129206 3.501020 4.612998 6 7 8 9 10 6 C 0.000000 7 H 4.745963 0.000000 8 H 2.159684 5.130483 0.000000 9 H 3.377974 3.789337 2.502583 0.000000 10 C 4.061566 1.081564 4.201968 2.708187 0.000000 11 C 3.620021 2.831484 5.151328 4.684500 3.028971 12 H 2.181761 4.986620 4.316701 4.852796 4.660702 13 H 1.083772 5.651755 2.599109 4.342795 5.035310 14 H 4.002953 3.863491 5.808281 5.610291 4.107333 15 S 2.675232 4.967249 3.959344 3.580155 4.304944 16 O 2.993624 6.325502 4.159645 4.381384 5.598202 17 O 2.885006 4.320722 3.186273 2.014517 3.416607 18 H 4.510568 2.259434 5.781897 5.008483 2.822730 19 H 4.693266 1.803688 4.338817 2.519241 1.081415 11 12 13 14 15 11 C 0.000000 12 H 2.672247 0.000000 13 H 4.309591 2.451115 0.000000 14 H 1.079772 2.493712 4.491008 0.000000 15 S 3.640810 2.491306 3.463165 3.977306 0.000000 16 O 4.878004 3.000351 3.421482 5.046771 1.456498 17 O 4.070598 3.669810 3.882567 4.769575 1.696842 18 H 1.080781 3.752308 5.243598 1.800319 4.491418 19 H 4.108820 5.586036 5.668821 5.187417 4.943473 16 17 18 19 16 O 0.000000 17 O 2.610627 0.000000 18 H 5.817181 4.667015 0.000000 19 H 6.160939 3.739450 3.859305 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170371 -1.366864 1.330272 2 6 0 -0.402637 -1.456889 -0.061297 3 6 0 -1.527455 -0.427130 -0.186216 4 6 0 -1.069822 0.939831 0.171817 5 6 0 0.334569 0.957217 0.717155 6 6 0 0.540888 -0.134677 1.715589 7 1 0 -3.572514 -0.048135 -0.650124 8 1 0 0.275980 -2.268757 1.914985 9 1 0 -0.677363 -2.479012 -0.389326 10 6 0 -2.761643 -0.758759 -0.564791 11 6 0 -1.795745 2.051335 0.022648 12 1 0 0.656074 1.949432 1.080526 13 1 0 1.002136 0.111513 2.664905 14 1 0 -1.445970 3.036231 0.293839 15 16 0 1.369976 0.434043 -0.763531 16 8 0 2.734330 0.267853 -0.281550 17 8 0 0.611478 -1.062839 -1.015124 18 1 0 -2.799909 2.057457 -0.376982 19 1 0 -3.055660 -1.767912 -0.818998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6660680 0.9801434 0.8636327 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 351.2327625786 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:\TSLAB\exercise\3\DA ALT ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000337 -0.000149 -0.000079 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340873580260E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9990 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 0.000110633 -0.000100628 0.000086465 2 6 -0.000036196 0.000078289 -0.000154696 3 6 0.000070218 0.000000147 -0.000029325 4 6 -0.000044871 0.000084372 0.000054792 5 6 0.000099785 -0.000102610 -0.000072491 6 6 -0.000067771 0.000117350 0.000033646 7 1 -0.000002956 0.000004609 -0.000007292 8 1 -0.000014185 0.000016357 -0.000047256 9 1 0.000021128 0.000039129 0.000028035 10 6 -0.000005013 -0.000035295 0.000002537 11 6 -0.000028456 -0.000027203 -0.000017953 12 1 0.000014808 0.000057517 0.000020452 13 1 0.000006395 -0.000032035 0.000029585 14 1 0.000003793 -0.000001372 0.000013956 15 16 0.000160024 -0.000100202 0.000057183 16 8 -0.000192264 0.000081394 -0.000048872 17 8 -0.000103587 -0.000078385 0.000061645 18 1 0.000008263 -0.000003642 0.000002516 19 1 0.000000252 0.000002209 -0.000012926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192264 RMS 0.000065561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209165 RMS 0.000032834 Search for a local minimum. Step number 13 out of a maximum of 114 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 11 12 13 DE= -2.16D-06 DEPred=-1.83D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 1.9929D+00 4.0065D-02 Trust test= 1.18D+00 RLast= 1.34D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00607 0.01362 0.01467 0.01905 0.02024 Eigenvalues --- 0.02122 0.02612 0.02848 0.02876 0.02892 Eigenvalues --- 0.02997 0.03248 0.04301 0.05107 0.06503 Eigenvalues --- 0.06879 0.07836 0.10786 0.11226 0.11895 Eigenvalues --- 0.12733 0.15318 0.15853 0.15992 0.16000 Eigenvalues --- 0.16001 0.16003 0.16559 0.18687 0.20794 Eigenvalues --- 0.24628 0.25046 0.26274 0.30589 0.32708 Eigenvalues --- 0.34204 0.34524 0.35062 0.35372 0.35853 Eigenvalues --- 0.35895 0.36067 0.36085 0.37336 0.39065 Eigenvalues --- 0.40808 0.49544 0.55876 0.57279 0.57725 Eigenvalues --- 1.02870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.19148975D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26416 -0.21975 -0.09879 0.06442 -0.01004 Iteration 1 RMS(Cart)= 0.00129280 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84898 0.00007 0.00025 0.00007 0.00032 2.84930 R2 2.53817 0.00005 -0.00004 0.00019 0.00014 2.53832 R3 2.04095 -0.00004 -0.00012 -0.00006 -0.00019 2.04076 R4 2.89148 -0.00005 0.00007 -0.00015 -0.00008 2.89140 R5 2.09394 -0.00005 -0.00005 -0.00008 -0.00013 2.09381 R6 2.73423 -0.00013 -0.00032 -0.00001 -0.00033 2.73390 R7 2.80686 0.00002 -0.00003 0.00008 0.00006 2.80692 R8 2.51874 0.00002 -0.00003 0.00005 0.00003 2.51877 R9 2.84717 0.00005 -0.00008 0.00012 0.00005 2.84721 R10 2.52450 -0.00002 0.00004 -0.00006 -0.00002 2.52449 R11 2.82302 0.00001 -0.00015 -0.00005 -0.00020 2.82282 R12 2.08718 0.00006 -0.00012 0.00020 0.00009 2.08726 R13 3.55460 -0.00003 0.00025 -0.00030 -0.00005 3.55455 R14 2.04803 0.00003 0.00010 0.00004 0.00014 2.04818 R15 2.04386 0.00001 0.00001 0.00001 0.00002 2.04388 R16 2.04358 0.00000 0.00000 0.00001 0.00001 2.04359 R17 2.04047 0.00001 0.00000 0.00001 0.00002 2.04049 R18 2.04238 -0.00001 -0.00003 -0.00002 -0.00004 2.04234 R19 2.75238 -0.00021 -0.00014 -0.00018 -0.00032 2.75206 R20 3.20657 0.00001 -0.00037 0.00042 0.00005 3.20662 A1 2.00912 -0.00001 -0.00011 0.00003 -0.00008 2.00904 A2 2.07947 -0.00003 -0.00013 -0.00017 -0.00030 2.07917 A3 2.19419 0.00005 0.00023 0.00015 0.00038 2.19457 A4 1.89080 0.00001 0.00010 0.00038 0.00048 1.89128 A5 2.00707 -0.00001 -0.00037 -0.00003 -0.00040 2.00667 A6 1.90268 0.00000 -0.00010 -0.00016 -0.00026 1.90242 A7 1.99805 0.00000 -0.00015 0.00001 -0.00013 1.99791 A8 1.85265 0.00001 0.00014 0.00000 0.00014 1.85279 A9 1.80271 -0.00001 0.00043 -0.00024 0.00019 1.80289 A10 1.95325 0.00002 -0.00005 0.00021 0.00016 1.95341 A11 2.13701 -0.00005 -0.00006 -0.00022 -0.00028 2.13673 A12 2.19289 0.00002 0.00011 0.00001 0.00012 2.19301 A13 1.96607 -0.00002 0.00004 -0.00014 -0.00010 1.96597 A14 2.17898 -0.00002 -0.00014 0.00001 -0.00013 2.17885 A15 2.13806 0.00004 0.00010 0.00013 0.00023 2.13829 A16 1.94144 0.00001 0.00009 -0.00022 -0.00013 1.94131 A17 1.98316 -0.00001 0.00008 -0.00012 -0.00004 1.98312 A18 1.79770 -0.00001 -0.00010 0.00003 -0.00007 1.79763 A19 1.97853 -0.00001 0.00016 -0.00002 0.00014 1.97867 A20 1.82017 0.00000 -0.00013 0.00033 0.00021 1.82037 A21 1.92688 0.00002 -0.00015 0.00005 -0.00011 1.92678 A22 2.02717 -0.00002 0.00007 -0.00009 -0.00002 2.02715 A23 2.18595 -0.00003 -0.00018 -0.00015 -0.00034 2.18562 A24 2.06937 0.00004 0.00010 0.00024 0.00033 2.06971 A25 2.15694 0.00000 -0.00001 0.00001 0.00000 2.15694 A26 2.15401 0.00000 0.00001 0.00001 0.00002 2.15402 A27 1.97224 0.00000 0.00000 -0.00002 -0.00002 1.97222 A28 2.15897 -0.00001 -0.00004 -0.00004 -0.00008 2.15890 A29 2.15421 0.00000 0.00003 0.00000 0.00002 2.15423 A30 1.96999 0.00001 0.00001 0.00004 0.00005 1.97004 A31 1.86176 -0.00004 -0.00039 0.00006 -0.00033 1.86143 A32 1.68708 0.00001 0.00011 0.00032 0.00043 1.68750 A33 1.94672 0.00004 0.00070 -0.00013 0.00057 1.94729 A34 2.04408 0.00001 -0.00002 -0.00046 -0.00048 2.04359 D1 -0.91413 0.00001 -0.00004 0.00062 0.00058 -0.91355 D2 3.10875 0.00000 0.00037 0.00030 0.00067 3.10942 D3 1.09467 0.00003 0.00012 0.00073 0.00086 1.09553 D4 2.25636 0.00000 0.00002 0.00046 0.00048 2.25684 D5 -0.00394 -0.00001 0.00044 0.00014 0.00057 -0.00337 D6 -2.01803 0.00002 0.00019 0.00057 0.00076 -2.01726 D7 -0.00127 -0.00002 0.00020 -0.00046 -0.00026 -0.00153 D8 -3.10233 0.00000 0.00050 -0.00010 0.00040 -3.10192 D9 3.10923 -0.00001 0.00013 -0.00029 -0.00016 3.10907 D10 0.00818 0.00001 0.00043 0.00007 0.00050 0.00868 D11 0.95044 -0.00001 -0.00025 -0.00115 -0.00140 0.94905 D12 -2.18277 -0.00001 -0.00053 -0.00103 -0.00156 -2.18433 D13 -3.06743 -0.00001 -0.00079 -0.00085 -0.00164 -3.06907 D14 0.08255 -0.00001 -0.00107 -0.00074 -0.00181 0.08074 D15 -1.09084 -0.00002 -0.00025 -0.00114 -0.00140 -1.09223 D16 2.05914 -0.00002 -0.00054 -0.00103 -0.00156 2.05758 D17 -0.92277 -0.00002 -0.00043 -0.00096 -0.00139 -0.92416 D18 1.11053 0.00000 -0.00029 -0.00060 -0.00089 1.10964 D19 -3.06476 0.00000 -0.00019 -0.00070 -0.00089 -3.06565 D20 -0.11345 0.00001 0.00030 0.00142 0.00171 -0.11173 D21 3.01488 0.00000 0.00035 0.00135 0.00170 3.01658 D22 3.01944 0.00001 0.00059 0.00130 0.00189 3.02133 D23 -0.13542 0.00000 0.00064 0.00123 0.00187 -0.13354 D24 3.13103 0.00001 0.00011 0.00025 0.00036 3.13139 D25 -0.01092 -0.00001 0.00039 -0.00054 -0.00014 -0.01106 D26 -0.00099 0.00001 -0.00021 0.00038 0.00016 -0.00083 D27 3.14025 -0.00001 0.00007 -0.00041 -0.00034 3.13991 D28 -0.78505 -0.00003 -0.00017 -0.00122 -0.00138 -0.78643 D29 -3.04299 -0.00002 -0.00054 -0.00089 -0.00143 -3.04441 D30 1.15558 -0.00003 -0.00033 -0.00091 -0.00123 1.15434 D31 2.36946 -0.00002 -0.00022 -0.00115 -0.00137 2.36809 D32 0.11152 -0.00001 -0.00059 -0.00082 -0.00141 0.11011 D33 -1.97310 -0.00002 -0.00038 -0.00084 -0.00122 -1.97432 D34 3.13627 0.00000 -0.00006 -0.00025 -0.00031 3.13596 D35 0.00229 0.00001 -0.00012 0.00007 -0.00005 0.00224 D36 -0.01984 -0.00002 0.00000 -0.00033 -0.00033 -0.02017 D37 3.12936 -0.00001 -0.00006 -0.00001 -0.00007 3.12929 D38 0.88298 0.00002 -0.00013 0.00066 0.00053 0.88351 D39 -2.29631 0.00000 -0.00042 0.00032 -0.00010 -2.29641 D40 -3.13982 0.00001 0.00019 0.00029 0.00048 -3.13934 D41 -0.03592 -0.00001 -0.00009 -0.00006 -0.00015 -0.03608 D42 -1.04327 0.00003 0.00001 0.00055 0.00056 -1.04272 D43 2.06062 0.00001 -0.00027 0.00020 -0.00007 2.06055 D44 -3.02503 -0.00003 -0.00090 -0.00053 -0.00143 -3.02645 D45 -1.01987 0.00000 -0.00020 -0.00053 -0.00074 -1.02061 D46 -0.99595 -0.00002 -0.00089 -0.00063 -0.00152 -0.99747 D47 1.00920 0.00001 -0.00020 -0.00064 -0.00083 1.00837 D48 1.13497 -0.00002 -0.00085 -0.00043 -0.00128 1.13369 D49 3.14012 0.00001 -0.00016 -0.00044 -0.00059 3.13953 D50 -0.07055 0.00001 0.00042 0.00097 0.00140 -0.06916 D51 1.86488 -0.00002 0.00023 0.00115 0.00139 1.86627 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005137 0.001800 NO RMS Displacement 0.001293 0.001200 NO Predicted change in Energy=-3.908454D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058973 -1.219941 -0.034944 2 6 0 -0.478585 -1.112603 -1.439555 3 6 0 -1.566207 -0.036588 -1.458499 4 6 0 -1.076149 1.256841 -0.917044 5 6 0 0.312911 1.156001 -0.342214 6 6 0 0.457359 -0.060117 0.513086 7 1 0 -3.584167 0.469433 -1.920007 8 1 0 0.120071 -2.191939 0.431669 9 1 0 -0.776717 -2.074745 -1.901141 10 6 0 -2.798840 -0.274128 -1.906543 11 6 0 -1.763029 2.402429 -0.938376 12 1 0 0.655779 2.082416 0.151941 13 1 0 0.900458 0.047088 1.496395 14 1 0 -1.390429 3.331915 -0.534458 15 16 0 1.370646 0.789221 -1.853766 16 8 0 2.715752 0.517851 -1.365976 17 8 0 0.573403 -0.637071 -2.311437 18 1 0 -2.755328 2.493959 -1.356710 19 1 0 -3.116930 -1.231756 -2.295431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507787 0.000000 3 C 2.463340 1.530062 0.000000 4 C 2.863748 2.498873 1.485358 0.000000 5 C 2.409150 2.641437 2.489868 1.506680 0.000000 6 C 1.343220 2.407597 2.825335 2.476145 1.493770 7 H 4.436205 3.518283 2.131012 2.813557 4.260050 8 H 1.079926 2.241614 3.325929 3.891535 3.441625 9 H 2.216248 1.107999 2.230092 3.486770 3.749035 10 C 3.544649 2.510917 1.332874 2.508114 3.765021 11 C 4.154208 3.775769 2.501613 1.335901 2.493695 12 H 3.361052 3.745369 3.467119 2.196333 1.104532 13 H 2.158347 3.444771 3.850044 3.345917 2.226069 14 H 4.803090 4.626489 3.497365 2.133325 2.770004 15 S 3.010869 2.684801 3.076248 2.661375 1.880989 16 O 3.442389 3.587141 4.318696 3.889236 2.688674 17 O 2.405576 1.446716 2.380340 2.872674 2.675968 18 H 4.843594 4.265877 2.797862 2.131527 3.497631 19 H 3.898243 2.776254 2.129231 3.501122 4.613052 6 7 8 9 10 6 C 0.000000 7 H 4.747031 0.000000 8 H 2.159873 5.131731 0.000000 9 H 3.377893 3.788795 2.501993 0.000000 10 C 4.062417 1.081575 4.203008 2.707624 0.000000 11 C 3.619530 2.831364 5.150855 4.684529 3.028896 12 H 2.181799 4.987167 4.316867 4.852749 4.661013 13 H 1.083848 5.653498 2.599209 4.342620 5.036663 14 H 4.002194 3.863424 5.807579 5.610386 4.107285 15 S 2.675342 4.965564 3.959098 3.579903 4.303267 16 O 2.994204 6.324419 4.160774 4.382384 5.597335 17 O 2.885182 4.320065 3.185554 2.014466 3.415800 18 H 4.510077 2.258978 5.781337 5.008428 2.822501 19 H 4.694257 1.803690 4.340184 2.518469 1.081419 11 12 13 14 15 11 C 0.000000 12 H 2.672420 0.000000 13 H 4.309281 2.451527 0.000000 14 H 1.079780 2.493864 4.490280 0.000000 15 S 3.641469 2.491234 3.463440 3.978618 0.000000 16 O 4.877904 2.999237 3.421999 5.046890 1.456328 17 O 4.072195 3.670236 3.882606 4.771493 1.696870 18 H 1.080758 3.752472 5.243296 1.800339 4.491865 19 H 4.108765 5.586296 5.670343 5.187382 4.941432 16 17 18 19 16 O 0.000000 17 O 2.611015 0.000000 18 H 5.817026 4.668544 0.000000 19 H 6.159966 3.737976 3.859132 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170930 -1.365147 1.332350 2 6 0 -0.402439 -1.457038 -0.059133 3 6 0 -1.527053 -0.427361 -0.186022 4 6 0 -1.069962 0.939963 0.171444 5 6 0 0.334712 0.958085 0.716095 6 6 0 0.541237 -0.132290 1.715984 7 1 0 -3.571574 -0.049131 -0.653017 8 1 0 0.276664 -2.266367 1.917894 9 1 0 -0.677469 -2.479641 -0.385171 10 6 0 -2.760706 -0.759556 -0.565888 11 6 0 -1.796665 2.050945 0.022260 12 1 0 0.656438 1.950896 1.077773 13 1 0 1.002992 0.114880 2.664887 14 1 0 -1.447431 3.036091 0.293271 15 16 0 1.369286 0.432862 -0.764418 16 8 0 2.733973 0.269343 -0.282980 17 8 0 0.611853 -1.065035 -1.013352 18 1 0 -2.800976 2.056326 -0.376949 19 1 0 -3.054148 -1.768934 -0.819887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6655635 0.9802112 0.8637806 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 351.2312628112 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:\TSLAB\exercise\3\DA ALT ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000524 -0.000046 -0.000128 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340878682381E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9990 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 0.000040032 0.000041943 0.000023425 2 6 -0.000021145 0.000009628 -0.000021819 3 6 0.000054689 -0.000004037 0.000008084 4 6 -0.000051471 0.000040973 0.000016960 5 6 0.000017090 -0.000045538 -0.000076611 6 6 -0.000019601 -0.000050189 0.000032775 7 1 -0.000002208 -0.000001021 0.000002148 8 1 -0.000000749 -0.000002760 -0.000008735 9 1 0.000009474 0.000002290 -0.000001942 10 6 0.000001256 -0.000000855 -0.000018848 11 6 -0.000006487 -0.000019016 0.000012330 12 1 0.000012229 0.000037176 0.000018519 13 1 -0.000023140 -0.000006271 -0.000000926 14 1 0.000004196 0.000002664 0.000003162 15 16 0.000095353 -0.000000695 -0.000019268 16 8 -0.000053872 0.000017684 -0.000014805 17 8 -0.000053261 -0.000020441 0.000045084 18 1 -0.000000381 -0.000001188 -0.000000461 19 1 -0.000002005 -0.000000348 0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095353 RMS 0.000028596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058013 RMS 0.000014171 Search for a local minimum. Step number 14 out of a maximum of 114 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 11 12 13 14 DE= -5.10D-07 DEPred=-3.91D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 7.78D-03 DXMaxT set to 1.19D+00 ITU= 0 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00466 0.01363 0.01480 0.01912 0.02058 Eigenvalues --- 0.02078 0.02458 0.02848 0.02880 0.02893 Eigenvalues --- 0.03020 0.03225 0.04363 0.05069 0.06532 Eigenvalues --- 0.06727 0.07838 0.10911 0.11062 0.11899 Eigenvalues --- 0.12740 0.15563 0.15864 0.15994 0.16000 Eigenvalues --- 0.16001 0.16003 0.16682 0.19173 0.20926 Eigenvalues --- 0.24697 0.25022 0.26018 0.30612 0.31837 Eigenvalues --- 0.34429 0.34612 0.34862 0.35369 0.35853 Eigenvalues --- 0.35895 0.36060 0.36074 0.36240 0.39327 Eigenvalues --- 0.40223 0.50120 0.56978 0.57395 0.59402 Eigenvalues --- 1.00978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.03807925D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42207 -0.41733 -0.06103 0.06305 -0.00675 Iteration 1 RMS(Cart)= 0.00091496 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84930 0.00000 0.00009 0.00006 0.00015 2.84945 R2 2.53832 -0.00005 -0.00005 -0.00004 -0.00009 2.53822 R3 2.04076 0.00000 -0.00008 0.00002 -0.00006 2.04070 R4 2.89140 -0.00003 -0.00005 0.00001 -0.00005 2.89135 R5 2.09381 0.00000 -0.00007 0.00006 -0.00001 2.09380 R6 2.73390 -0.00004 -0.00014 -0.00015 -0.00029 2.73361 R7 2.80692 -0.00001 0.00002 -0.00001 0.00001 2.80693 R8 2.51877 0.00001 0.00001 0.00001 0.00002 2.51879 R9 2.84721 0.00002 0.00006 -0.00001 0.00005 2.84726 R10 2.52449 -0.00001 -0.00003 0.00000 -0.00003 2.52446 R11 2.82282 0.00004 -0.00002 0.00005 0.00003 2.82285 R12 2.08726 0.00004 0.00011 0.00003 0.00014 2.08740 R13 3.55455 0.00003 -0.00013 0.00013 0.00000 3.55456 R14 2.04818 -0.00001 0.00002 -0.00002 0.00000 2.04817 R15 2.04388 0.00000 0.00001 0.00000 0.00001 2.04389 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04049 0.00000 0.00001 0.00001 0.00002 2.04051 R18 2.04234 0.00000 -0.00001 0.00000 -0.00001 2.04233 R19 2.75206 -0.00006 -0.00012 -0.00004 -0.00016 2.75190 R20 3.20662 0.00002 0.00003 0.00011 0.00014 3.20676 A1 2.00904 0.00001 0.00000 -0.00003 -0.00002 2.00902 A2 2.07917 -0.00001 -0.00012 -0.00004 -0.00016 2.07901 A3 2.19457 0.00001 0.00012 0.00006 0.00018 2.19475 A4 1.89128 0.00000 0.00016 0.00000 0.00016 1.89144 A5 2.00667 0.00000 -0.00009 -0.00008 -0.00016 2.00650 A6 1.90242 0.00000 -0.00003 -0.00004 -0.00007 1.90235 A7 1.99791 0.00000 0.00001 -0.00002 -0.00001 1.99790 A8 1.85279 0.00000 0.00001 0.00003 0.00004 1.85283 A9 1.80289 0.00000 -0.00007 0.00012 0.00004 1.80294 A10 1.95341 0.00002 0.00008 0.00006 0.00014 1.95354 A11 2.13673 -0.00001 -0.00012 -0.00003 -0.00014 2.13659 A12 2.19301 0.00000 0.00003 -0.00003 0.00001 2.19302 A13 1.96597 -0.00002 -0.00011 -0.00004 -0.00015 1.96581 A14 2.17885 0.00001 -0.00003 0.00005 0.00002 2.17887 A15 2.13829 0.00001 0.00013 0.00000 0.00014 2.13842 A16 1.94131 -0.00001 -0.00015 -0.00013 -0.00028 1.94103 A17 1.98312 -0.00001 -0.00010 -0.00001 -0.00011 1.98301 A18 1.79763 0.00002 0.00011 0.00016 0.00027 1.79790 A19 1.97867 0.00000 -0.00003 -0.00002 -0.00004 1.97863 A20 1.82037 0.00001 0.00017 0.00012 0.00029 1.82066 A21 1.92678 0.00000 0.00003 -0.00009 -0.00006 1.92672 A22 2.02715 -0.00001 -0.00006 0.00000 -0.00006 2.02709 A23 2.18562 -0.00001 -0.00013 0.00003 -0.00011 2.18551 A24 2.06971 0.00001 0.00018 -0.00001 0.00017 2.06988 A25 2.15694 0.00000 0.00000 0.00000 0.00001 2.15695 A26 2.15402 0.00000 0.00001 0.00001 0.00001 2.15403 A27 1.97222 0.00000 -0.00001 -0.00001 -0.00002 1.97220 A28 2.15890 0.00000 -0.00003 -0.00002 -0.00005 2.15885 A29 2.15423 0.00000 0.00000 0.00001 0.00001 2.15424 A30 1.97004 0.00000 0.00003 0.00001 0.00003 1.97007 A31 1.86143 0.00000 -0.00016 0.00002 -0.00014 1.86129 A32 1.68750 -0.00004 0.00012 -0.00013 -0.00002 1.68749 A33 1.94729 0.00001 0.00019 -0.00003 0.00016 1.94745 A34 2.04359 0.00003 -0.00018 0.00012 -0.00006 2.04353 D1 -0.91355 0.00000 0.00030 -0.00007 0.00023 -0.91332 D2 3.10942 0.00000 0.00021 0.00002 0.00024 3.10966 D3 1.09553 0.00000 0.00038 -0.00005 0.00033 1.09586 D4 2.25684 0.00000 0.00009 0.00002 0.00011 2.25694 D5 -0.00337 -0.00001 0.00000 0.00011 0.00011 -0.00326 D6 -2.01726 0.00000 0.00017 0.00004 0.00020 -2.01706 D7 -0.00153 -0.00001 -0.00032 0.00013 -0.00018 -0.00172 D8 -3.10192 -0.00001 -0.00006 -0.00024 -0.00030 -3.10223 D9 3.10907 -0.00001 -0.00009 0.00003 -0.00005 3.10901 D10 0.00868 -0.00001 0.00017 -0.00034 -0.00017 0.00850 D11 0.94905 0.00000 -0.00054 -0.00030 -0.00083 0.94821 D12 -2.18433 0.00000 -0.00039 -0.00058 -0.00097 -2.18531 D13 -3.06907 0.00000 -0.00050 -0.00042 -0.00092 -3.06999 D14 0.08074 0.00000 -0.00036 -0.00070 -0.00106 0.07968 D15 -1.09223 0.00000 -0.00058 -0.00027 -0.00085 -1.09308 D16 2.05758 0.00000 -0.00044 -0.00056 -0.00099 2.05658 D17 -0.92416 0.00000 -0.00034 -0.00029 -0.00063 -0.92479 D18 1.10964 0.00000 -0.00016 -0.00029 -0.00045 1.10919 D19 -3.06565 0.00000 -0.00018 -0.00025 -0.00043 -3.06608 D20 -0.11173 0.00002 0.00073 0.00055 0.00127 -0.11046 D21 3.01658 0.00001 0.00061 0.00094 0.00155 3.01813 D22 3.02133 0.00001 0.00058 0.00084 0.00142 3.02275 D23 -0.13354 0.00001 0.00046 0.00124 0.00170 -0.13185 D24 3.13139 0.00000 -0.00005 0.00008 0.00004 3.13142 D25 -0.01106 0.00000 -0.00022 0.00037 0.00015 -0.01091 D26 -0.00083 0.00000 0.00012 -0.00024 -0.00012 -0.00095 D27 3.13991 0.00000 -0.00005 0.00004 -0.00001 3.13990 D28 -0.78643 -0.00002 -0.00071 -0.00049 -0.00120 -0.78763 D29 -3.04441 0.00000 -0.00046 -0.00034 -0.00080 -3.04522 D30 1.15434 0.00000 -0.00052 -0.00033 -0.00085 1.15350 D31 2.36809 -0.00002 -0.00060 -0.00087 -0.00147 2.36662 D32 0.11011 0.00000 -0.00035 -0.00072 -0.00107 0.10903 D33 -1.97432 0.00000 -0.00041 -0.00071 -0.00112 -1.97544 D34 3.13596 0.00000 -0.00005 -0.00015 -0.00020 3.13576 D35 0.00224 0.00000 -0.00004 -0.00014 -0.00018 0.00206 D36 -0.02017 0.00000 -0.00018 0.00027 0.00010 -0.02007 D37 3.12929 0.00000 -0.00016 0.00029 0.00013 3.12942 D38 0.88351 0.00002 0.00049 0.00013 0.00062 0.88413 D39 -2.29641 0.00002 0.00025 0.00048 0.00072 -2.29569 D40 -3.13934 0.00000 0.00021 -0.00002 0.00019 -3.13915 D41 -0.03608 0.00000 -0.00004 0.00033 0.00029 -0.03578 D42 -1.04272 0.00000 0.00034 -0.00006 0.00028 -1.04243 D43 2.06055 0.00000 0.00009 0.00029 0.00039 2.06093 D44 -3.02645 0.00000 -0.00038 -0.00011 -0.00049 -3.02695 D45 -1.02061 -0.00001 -0.00017 -0.00019 -0.00036 -1.02097 D46 -0.99747 -0.00001 -0.00043 -0.00015 -0.00058 -0.99805 D47 1.00837 -0.00001 -0.00023 -0.00022 -0.00045 1.00792 D48 1.13369 0.00000 -0.00035 -0.00014 -0.00049 1.13320 D49 3.13953 0.00000 -0.00014 -0.00022 -0.00036 3.13917 D50 -0.06916 0.00000 0.00033 0.00036 0.00069 -0.06847 D51 1.86627 -0.00001 0.00026 0.00031 0.00057 1.86684 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003358 0.001800 NO RMS Displacement 0.000915 0.001200 YES Predicted change in Energy=-1.151090D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058931 -1.219673 -0.034419 2 6 0 -0.478738 -1.112793 -1.439107 3 6 0 -1.566031 -0.036492 -1.458694 4 6 0 -1.076128 1.256873 -0.916937 5 6 0 0.313257 1.156007 -0.342825 6 6 0 0.457454 -0.059716 0.513108 7 1 0 -3.583579 0.469867 -1.921717 8 1 0 0.119781 -2.191532 0.432441 9 1 0 -0.777176 -2.075129 -1.900076 10 6 0 -2.798372 -0.273817 -1.907690 11 6 0 -1.763467 2.402189 -0.937207 12 1 0 0.656437 2.082627 0.150894 13 1 0 0.900378 0.047753 1.496464 14 1 0 -1.390977 3.331562 -0.532901 15 16 0 1.370521 0.788580 -1.854550 16 8 0 2.715750 0.517947 -1.366939 17 8 0 0.573322 -0.638171 -2.311146 18 1 0 -2.756029 2.493585 -1.354933 19 1 0 -3.116360 -1.231401 -2.296777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507865 0.000000 3 C 2.463529 1.530038 0.000000 4 C 2.863647 2.498971 1.485362 0.000000 5 C 2.409077 2.641315 2.489768 1.506708 0.000000 6 C 1.343170 2.407606 2.825426 2.475946 1.493786 7 H 4.436701 3.518205 2.131030 2.813587 4.260166 8 H 1.079894 2.241560 3.326041 3.891339 3.441583 9 H 2.216203 1.107993 2.230056 3.486857 3.748909 10 C 3.545133 2.510808 1.332886 2.508133 3.765028 11 C 4.153798 3.775915 2.501618 1.335887 2.493800 12 H 3.361032 3.745322 3.467103 2.196341 1.104606 13 H 2.158241 3.444765 3.850095 3.345602 2.226190 14 H 4.802547 4.626628 3.497360 2.133295 2.770123 15 S 3.011017 2.684692 3.075838 2.661674 1.880990 16 O 3.442909 3.587377 4.318503 3.889325 2.688476 17 O 2.405459 1.446565 2.380236 2.873273 2.676005 18 H 4.843143 4.266041 2.797883 2.131517 3.497712 19 H 3.898830 2.776098 2.129251 3.501145 4.613016 6 7 8 9 10 6 C 0.000000 7 H 4.747502 0.000000 8 H 2.159901 5.132249 0.000000 9 H 3.377818 3.788584 2.501742 0.000000 10 C 4.062820 1.081579 4.203506 2.707400 0.000000 11 C 3.618961 2.831242 5.150226 4.684684 3.028840 12 H 2.181840 4.987429 4.316909 4.852696 4.661149 13 H 1.083846 5.654026 2.599207 4.342500 5.037106 14 H 4.001450 3.863368 5.806793 5.610546 4.107258 15 S 2.675649 4.964795 3.959261 3.579875 4.302462 16 O 2.994690 6.323893 4.161502 4.382786 5.596860 17 O 2.885212 4.319633 3.185263 2.014367 3.415238 18 H 4.509478 2.258654 5.780598 5.008611 2.822383 19 H 4.694725 1.803684 4.340863 2.518140 1.081421 11 12 13 14 15 11 C 0.000000 12 H 2.672456 0.000000 13 H 4.308387 2.451689 0.000000 14 H 1.079790 2.493856 4.489102 0.000000 15 S 3.642407 2.491241 3.463980 3.979872 0.000000 16 O 4.878362 2.998801 3.422826 5.047500 1.456244 17 O 4.073338 3.670326 3.882700 4.772778 1.696945 18 H 1.080753 3.752509 5.242316 1.800364 4.492780 19 H 4.108737 5.586401 5.670899 5.187373 4.940444 16 17 18 19 16 O 0.000000 17 O 2.611155 0.000000 18 H 5.817529 4.669777 0.000000 19 H 6.159409 3.737096 3.859070 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171027 -1.363680 1.333954 2 6 0 -0.402186 -1.457147 -0.057573 3 6 0 -1.526743 -0.427641 -0.186041 4 6 0 -1.070214 0.940019 0.170870 5 6 0 0.334676 0.958774 0.715022 6 6 0 0.541071 -0.130391 1.716279 7 1 0 -3.570920 -0.050114 -0.655189 8 1 0 0.276652 -2.264308 1.920370 9 1 0 -0.677180 -2.480170 -0.382307 10 6 0 -2.759985 -0.760321 -0.566861 11 6 0 -1.797606 2.050561 0.021901 12 1 0 0.656378 1.952074 1.075602 13 1 0 1.002422 0.117814 2.665105 14 1 0 -1.448770 3.035921 0.292692 15 16 0 1.369178 0.432122 -0.765034 16 8 0 2.733921 0.270002 -0.283536 17 8 0 0.612261 -1.066457 -1.011936 18 1 0 -2.802097 2.055344 -0.376849 19 1 0 -3.053027 -1.769928 -0.820417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653140 0.9801649 0.8638244 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 351.2290780629 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:\TSLAB\exercise\3\DA ALT ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000409 0.000033 -0.000104 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880264534E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9990 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 -0.000015932 0.000011073 -0.000032772 2 6 -0.000020754 -0.000024060 0.000038418 3 6 0.000016766 -0.000004282 0.000007846 4 6 -0.000023840 0.000003387 -0.000001422 5 6 -0.000008157 0.000011408 -0.000041464 6 6 0.000015727 -0.000024465 0.000038826 7 1 0.000001078 -0.000000495 -0.000002174 8 1 0.000004045 -0.000010244 0.000006812 9 1 0.000002141 -0.000005482 -0.000007742 10 6 -0.000000447 0.000005869 -0.000004919 11 6 0.000003710 -0.000005263 0.000016256 12 1 0.000009692 0.000008596 0.000002196 13 1 -0.000014036 0.000009865 -0.000005823 14 1 0.000001690 0.000001704 -0.000001939 15 16 0.000005176 0.000009022 -0.000007095 16 8 0.000014576 -0.000006306 0.000000173 17 8 0.000010749 0.000019091 -0.000005339 18 1 -0.000002320 -0.000000121 0.000000566 19 1 0.000000135 0.000000701 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041464 RMS 0.000014028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026751 RMS 0.000006822 Search for a local minimum. Step number 15 out of a maximum of 114 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 11 12 13 14 15 DE= -1.58D-07 DEPred=-1.15D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 5.21D-03 DXMaxT set to 1.19D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00349 0.01266 0.01468 0.01823 0.02022 Eigenvalues --- 0.02079 0.02550 0.02860 0.02879 0.02897 Eigenvalues --- 0.03032 0.03185 0.04442 0.04804 0.06383 Eigenvalues --- 0.06804 0.07850 0.10877 0.11296 0.11964 Eigenvalues --- 0.12753 0.15780 0.15982 0.15991 0.15998 Eigenvalues --- 0.16001 0.16014 0.16444 0.19132 0.20780 Eigenvalues --- 0.24732 0.25053 0.27571 0.30578 0.31962 Eigenvalues --- 0.34054 0.34508 0.35003 0.35423 0.35854 Eigenvalues --- 0.35895 0.36069 0.36078 0.37971 0.39467 Eigenvalues --- 0.40567 0.49942 0.57016 0.57437 0.61262 Eigenvalues --- 1.03139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.29814521D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.56154 -0.63065 0.01461 0.06798 -0.01348 Iteration 1 RMS(Cart)= 0.00068185 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84945 -0.00002 0.00004 -0.00004 -0.00001 2.84945 R2 2.53822 0.00001 0.00000 0.00000 0.00001 2.53823 R3 2.04070 0.00001 0.00000 0.00001 0.00002 2.04072 R4 2.89135 0.00000 -0.00002 -0.00001 -0.00003 2.89132 R5 2.09380 0.00001 0.00001 -0.00001 0.00000 2.09381 R6 2.73361 0.00002 -0.00012 0.00015 0.00003 2.73364 R7 2.80693 0.00000 0.00001 -0.00001 0.00000 2.80693 R8 2.51879 0.00000 0.00001 -0.00001 0.00001 2.51880 R9 2.84726 0.00000 0.00003 0.00000 0.00003 2.84730 R10 2.52446 0.00000 -0.00002 0.00000 -0.00002 2.52444 R11 2.82285 0.00003 0.00005 0.00000 0.00006 2.82290 R12 2.08740 0.00001 0.00008 0.00000 0.00008 2.08748 R13 3.55456 0.00001 0.00001 -0.00006 -0.00005 3.55451 R14 2.04817 -0.00001 -0.00002 -0.00002 -0.00003 2.04814 R15 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04051 0.00000 0.00001 0.00000 0.00001 2.04052 R18 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R19 2.75190 0.00001 -0.00005 0.00000 -0.00005 2.75186 R20 3.20676 0.00000 0.00010 -0.00005 0.00004 3.20681 A1 2.00902 0.00000 0.00000 0.00003 0.00003 2.00904 A2 2.07901 0.00000 -0.00006 0.00002 -0.00004 2.07897 A3 2.19475 0.00000 0.00006 -0.00005 0.00001 2.19477 A4 1.89144 0.00000 0.00004 0.00007 0.00011 1.89155 A5 2.00650 0.00000 -0.00002 0.00004 0.00002 2.00652 A6 1.90235 0.00000 -0.00001 -0.00001 -0.00002 1.90233 A7 1.99790 0.00000 0.00002 0.00002 0.00004 1.99794 A8 1.85283 -0.00001 0.00000 -0.00010 -0.00010 1.85273 A9 1.80294 0.00000 -0.00002 -0.00005 -0.00007 1.80287 A10 1.95354 0.00001 0.00007 0.00002 0.00009 1.95364 A11 2.13659 0.00000 -0.00005 0.00000 -0.00005 2.13654 A12 2.19302 -0.00001 -0.00002 -0.00003 -0.00004 2.19298 A13 1.96581 0.00000 -0.00007 0.00001 -0.00007 1.96575 A14 2.17887 0.00001 0.00003 0.00002 0.00006 2.17893 A15 2.13842 -0.00001 0.00004 -0.00003 0.00001 2.13843 A16 1.94103 -0.00001 -0.00015 -0.00008 -0.00023 1.94080 A17 1.98301 0.00000 -0.00005 0.00004 -0.00001 1.98300 A18 1.79790 0.00001 0.00015 0.00011 0.00026 1.79816 A19 1.97863 0.00000 -0.00004 0.00000 -0.00004 1.97859 A20 1.82066 0.00000 0.00014 0.00001 0.00015 1.82081 A21 1.92672 -0.00001 -0.00001 -0.00008 -0.00009 1.92663 A22 2.02709 0.00000 -0.00004 -0.00002 -0.00006 2.02703 A23 2.18551 0.00001 0.00000 0.00005 0.00005 2.18556 A24 2.06988 -0.00001 0.00004 -0.00002 0.00002 2.06990 A25 2.15695 0.00000 0.00000 0.00000 0.00001 2.15695 A26 2.15403 0.00000 0.00001 0.00000 0.00000 2.15404 A27 1.97220 0.00000 -0.00001 0.00000 -0.00001 1.97219 A28 2.15885 0.00000 -0.00002 0.00000 -0.00002 2.15883 A29 2.15424 0.00000 0.00000 0.00000 0.00001 2.15425 A30 1.97007 0.00000 0.00001 0.00000 0.00001 1.97008 A31 1.86129 0.00001 -0.00002 0.00003 0.00002 1.86131 A32 1.68749 -0.00001 -0.00006 0.00005 -0.00001 1.68747 A33 1.94745 0.00000 -0.00001 0.00003 0.00002 1.94748 A34 2.04353 0.00001 0.00003 -0.00004 -0.00001 2.04352 D1 -0.91332 0.00000 0.00008 0.00006 0.00014 -0.91318 D2 3.10966 0.00000 0.00004 -0.00007 -0.00003 3.10964 D3 1.09586 -0.00001 0.00009 -0.00002 0.00007 1.09593 D4 2.25694 0.00000 0.00002 0.00011 0.00013 2.25707 D5 -0.00326 0.00000 -0.00002 -0.00002 -0.00004 -0.00330 D6 -2.01706 -0.00001 0.00003 0.00003 0.00006 -2.01701 D7 -0.00172 0.00000 -0.00009 0.00001 -0.00007 -0.00179 D8 -3.10223 0.00000 -0.00025 -0.00003 -0.00027 -3.10250 D9 3.10901 0.00000 -0.00003 -0.00004 -0.00006 3.10895 D10 0.00850 -0.00001 -0.00019 -0.00007 -0.00026 0.00824 D11 0.94821 0.00000 -0.00030 -0.00031 -0.00061 0.94760 D12 -2.18531 0.00000 -0.00038 -0.00041 -0.00079 -2.18609 D13 -3.06999 0.00000 -0.00029 -0.00017 -0.00046 -3.07045 D14 0.07968 0.00000 -0.00037 -0.00027 -0.00064 0.07904 D15 -1.09308 0.00000 -0.00030 -0.00029 -0.00059 -1.09367 D16 2.05658 0.00000 -0.00038 -0.00038 -0.00076 2.05582 D17 -0.92479 0.00000 -0.00019 0.00000 -0.00019 -0.92498 D18 1.10919 0.00000 -0.00016 0.00003 -0.00013 1.10906 D19 -3.06608 0.00000 -0.00015 -0.00001 -0.00016 -3.06624 D20 -0.11046 0.00001 0.00051 0.00043 0.00094 -0.10952 D21 3.01813 0.00001 0.00070 0.00048 0.00117 3.01930 D22 3.02275 0.00001 0.00059 0.00053 0.00112 3.02387 D23 -0.13185 0.00001 0.00078 0.00058 0.00135 -0.13049 D24 3.13142 0.00000 0.00004 0.00014 0.00018 3.13161 D25 -0.01091 0.00000 0.00005 0.00004 0.00009 -0.01082 D26 -0.00095 0.00000 -0.00005 0.00003 -0.00002 -0.00097 D27 3.13990 0.00000 -0.00004 -0.00007 -0.00011 3.13979 D28 -0.78763 -0.00001 -0.00051 -0.00033 -0.00084 -0.78848 D29 -3.04522 0.00000 -0.00028 -0.00030 -0.00057 -3.04579 D30 1.15350 0.00000 -0.00033 -0.00029 -0.00063 1.15287 D31 2.36662 -0.00001 -0.00069 -0.00038 -0.00107 2.36555 D32 0.10903 0.00000 -0.00046 -0.00035 -0.00080 0.10823 D33 -1.97544 0.00000 -0.00051 -0.00034 -0.00086 -1.97629 D34 3.13576 0.00000 -0.00013 0.00011 -0.00002 3.13574 D35 0.00206 0.00000 -0.00006 -0.00005 -0.00010 0.00196 D36 -0.02007 0.00000 0.00007 0.00017 0.00024 -0.01984 D37 3.12942 0.00000 0.00014 0.00001 0.00015 3.12957 D38 0.88413 0.00001 0.00029 0.00008 0.00037 0.88450 D39 -2.29569 0.00001 0.00044 0.00012 0.00056 -2.29513 D40 -3.13915 0.00000 0.00005 0.00007 0.00012 -3.13903 D41 -0.03578 0.00000 0.00020 0.00011 0.00030 -0.03548 D42 -1.04243 0.00000 0.00010 -0.00001 0.00009 -1.04235 D43 2.06093 0.00000 0.00025 0.00002 0.00027 2.06121 D44 -3.02695 0.00001 -0.00007 -0.00002 -0.00009 -3.02704 D45 -1.02097 0.00000 -0.00011 0.00004 -0.00007 -1.02104 D46 -0.99805 0.00000 -0.00012 -0.00006 -0.00018 -0.99823 D47 1.00792 0.00000 -0.00016 0.00000 -0.00016 1.00776 D48 1.13320 0.00000 -0.00009 -0.00009 -0.00018 1.13301 D49 3.13917 0.00000 -0.00013 -0.00003 -0.00016 3.13901 D50 -0.06847 -0.00001 0.00022 0.00001 0.00023 -0.06823 D51 1.86684 0.00000 0.00018 0.00008 0.00026 1.86710 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002719 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-3.535329D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058877 -1.219472 -0.034054 2 6 0 -0.478874 -1.112985 -1.438736 3 6 0 -1.565943 -0.036488 -1.458794 4 6 0 -1.076152 1.256843 -0.916854 5 6 0 0.313480 1.156051 -0.343286 6 6 0 0.457554 -0.059395 0.513113 7 1 0 -3.583118 0.470245 -1.923059 8 1 0 0.119642 -2.191215 0.433079 9 1 0 -0.777413 -2.075433 -1.899410 10 6 0 -2.798067 -0.273592 -1.908515 11 6 0 -1.763813 2.401970 -0.936294 12 1 0 0.656900 2.082811 0.150097 13 1 0 0.900329 0.048394 1.496483 14 1 0 -1.391333 3.331285 -0.531830 15 16 0 1.370481 0.788138 -1.855044 16 8 0 2.715797 0.517754 -1.367609 17 8 0 0.573227 -0.638815 -2.310996 18 1 0 -2.756604 2.493279 -1.353495 19 1 0 -3.115996 -1.231110 -2.297806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507862 0.000000 3 C 2.463610 1.530022 0.000000 4 C 2.863523 2.499037 1.485362 0.000000 5 C 2.409058 2.641280 2.489727 1.506724 0.000000 6 C 1.343173 2.407626 2.825506 2.475791 1.493816 7 H 4.437073 3.518170 2.131036 2.813550 4.260222 8 H 1.079903 2.241539 3.326144 3.891188 3.441585 9 H 2.216213 1.107995 2.230071 3.486937 3.748875 10 C 3.545479 2.510762 1.332890 2.508109 3.765042 11 C 4.153442 3.776033 2.501647 1.335878 2.493816 12 H 3.361044 3.745329 3.467130 2.196379 1.104648 13 H 2.158256 3.444781 3.850112 3.345298 2.226218 14 H 4.802112 4.626726 3.497377 2.133282 2.770123 15 S 3.011115 2.684715 3.075648 2.661936 1.880964 16 O 3.443188 3.587519 4.318426 3.889514 2.688455 17 O 2.405448 1.446579 2.380146 2.873605 2.675985 18 H 4.842766 4.266200 2.797943 2.131513 3.497731 19 H 3.899298 2.776034 2.129255 3.501129 4.613024 6 7 8 9 10 6 C 0.000000 7 H 4.747893 0.000000 8 H 2.159918 5.132757 0.000000 9 H 3.377842 3.788538 2.501723 0.000000 10 C 4.063155 1.081578 4.203971 2.707352 0.000000 11 C 3.618504 2.831102 5.149751 4.684839 3.028783 12 H 2.181872 4.987595 4.316946 4.852703 4.661257 13 H 1.083829 5.654425 2.599259 4.342528 5.037441 14 H 4.000875 3.863287 5.806212 5.610684 4.107225 15 S 2.675802 4.964255 3.959375 3.579869 4.301967 16 O 2.994975 6.323537 4.161852 4.382916 5.596562 17 O 2.885255 4.319226 3.185221 2.014325 3.414821 18 H 4.509012 2.258361 5.780063 5.008828 2.822294 19 H 4.695151 1.803677 4.341531 2.518049 1.081420 11 12 13 14 15 11 C 0.000000 12 H 2.672445 0.000000 13 H 4.307595 2.451706 0.000000 14 H 1.079796 2.493787 4.488111 0.000000 15 S 3.643124 2.491178 3.464246 3.980717 0.000000 16 O 4.878853 2.998649 3.423339 5.048070 1.456220 17 O 4.074056 3.670317 3.882801 4.773534 1.696969 18 H 1.080754 3.752504 5.241469 1.800376 4.493539 19 H 4.108697 5.586506 5.671386 5.187349 4.939826 16 17 18 19 16 O 0.000000 17 O 2.611175 0.000000 18 H 5.818082 4.670610 0.000000 19 H 6.159026 3.736489 3.859011 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171107 -1.362541 1.335139 2 6 0 -0.401997 -1.457274 -0.056344 3 6 0 -1.526547 -0.427933 -0.185996 4 6 0 -1.070451 0.940003 0.170414 5 6 0 0.334605 0.959357 0.714160 6 6 0 0.540991 -0.128891 1.716461 7 1 0 -3.570419 -0.050866 -0.656871 8 1 0 0.276771 -2.262680 1.922315 9 1 0 -0.676830 -2.480606 -0.380243 10 6 0 -2.759483 -0.760945 -0.567528 11 6 0 -1.798353 2.050223 0.021616 12 1 0 0.656286 1.953022 1.073880 13 1 0 1.002022 0.120240 2.665181 14 1 0 -1.449759 3.035765 0.292077 15 16 0 1.369139 0.431624 -0.765455 16 8 0 2.733936 0.270276 -0.283923 17 8 0 0.612530 -1.067365 -1.010963 18 1 0 -2.803015 2.054555 -0.376713 19 1 0 -3.052233 -1.770711 -0.820783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651831 0.9801085 0.8638434 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 351.2268561137 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:\TSLAB\exercise\3\DA ALT ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000313 0.000023 -0.000081 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880807891E-01 A.U. after 9 cycles NFock= 8 Conv=0.80D-08 -V/T= 0.9990 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 -0.000017833 0.000009353 -0.000026430 2 6 0.000004364 -0.000015980 0.000027517 3 6 -0.000003814 -0.000001439 0.000009037 4 6 0.000001937 -0.000011080 -0.000007156 5 6 -0.000011723 0.000026514 -0.000009986 6 6 0.000012242 -0.000022939 0.000015204 7 1 0.000000310 -0.000000389 -0.000000566 8 1 0.000002745 -0.000005642 0.000008203 9 1 -0.000003211 -0.000006017 -0.000002314 10 6 -0.000001718 0.000006193 -0.000008379 11 6 0.000004967 0.000003412 0.000007612 12 1 0.000003090 -0.000006085 -0.000006314 13 1 -0.000004170 0.000008625 -0.000005078 14 1 -0.000000739 -0.000000039 -0.000001259 15 16 -0.000033704 0.000004830 -0.000008218 16 8 0.000031821 -0.000012326 0.000009441 17 8 0.000018325 0.000023711 -0.000005558 18 1 -0.000002380 0.000000145 0.000002572 19 1 -0.000000508 -0.000000847 0.000001672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033704 RMS 0.000012035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034847 RMS 0.000005699 Search for a local minimum. Step number 16 out of a maximum of 114 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 11 12 13 14 15 16 DE= -5.43D-08 DEPred=-3.54D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 3.66D-03 DXMaxT set to 1.19D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00265 0.01126 0.01442 0.01852 0.02026 Eigenvalues --- 0.02067 0.02607 0.02851 0.02880 0.02945 Eigenvalues --- 0.03054 0.03269 0.04302 0.04871 0.06294 Eigenvalues --- 0.06834 0.07854 0.10789 0.11313 0.11914 Eigenvalues --- 0.12804 0.15473 0.15853 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16921 0.18780 0.20796 Eigenvalues --- 0.24698 0.25050 0.26398 0.30614 0.32906 Eigenvalues --- 0.33928 0.34540 0.35077 0.35466 0.35854 Eigenvalues --- 0.35896 0.36068 0.36086 0.38569 0.39716 Eigenvalues --- 0.40163 0.49467 0.57103 0.57467 0.61289 Eigenvalues --- 1.05007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.83928 -1.02452 0.10626 0.10586 -0.02688 Iteration 1 RMS(Cart)= 0.00048587 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84945 -0.00002 -0.00004 -0.00001 -0.00005 2.84940 R2 2.53823 0.00000 -0.00001 0.00001 0.00000 2.53823 R3 2.04072 0.00001 0.00003 0.00001 0.00003 2.04075 R4 2.89132 0.00001 -0.00001 0.00002 0.00001 2.89133 R5 2.09381 0.00001 0.00001 0.00000 0.00002 2.09382 R6 2.73364 0.00002 0.00010 -0.00003 0.00006 2.73370 R7 2.80693 0.00000 -0.00001 0.00001 0.00000 2.80693 R8 2.51880 0.00000 0.00000 0.00002 0.00001 2.51881 R9 2.84730 -0.00001 0.00001 -0.00001 -0.00001 2.84729 R10 2.52444 0.00000 0.00000 0.00000 0.00000 2.52444 R11 2.82290 0.00001 0.00004 0.00002 0.00006 2.82296 R12 2.08748 -0.00001 0.00002 -0.00002 0.00000 2.08748 R13 3.55451 0.00000 -0.00003 -0.00004 -0.00007 3.55444 R14 2.04814 -0.00001 -0.00003 0.00000 -0.00003 2.04811 R15 2.04389 0.00000 0.00000 0.00000 0.00000 2.04388 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R18 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R19 2.75186 0.00003 0.00001 0.00002 0.00003 2.75188 R20 3.20681 -0.00001 0.00000 -0.00003 -0.00002 3.20678 A1 2.00904 0.00000 0.00003 0.00000 0.00003 2.00907 A2 2.07897 0.00000 0.00001 0.00001 0.00002 2.07900 A3 2.19477 -0.00001 -0.00004 -0.00001 -0.00005 2.19471 A4 1.89155 0.00000 0.00004 0.00001 0.00006 1.89161 A5 2.00652 0.00000 0.00005 -0.00002 0.00002 2.00654 A6 1.90233 0.00000 0.00000 0.00001 0.00001 1.90233 A7 1.99794 0.00000 0.00003 -0.00002 0.00001 1.99795 A8 1.85273 0.00000 -0.00009 -0.00002 -0.00010 1.85263 A9 1.80287 0.00000 -0.00005 0.00004 -0.00001 1.80286 A10 1.95364 0.00000 0.00004 -0.00002 0.00002 1.95366 A11 2.13654 0.00001 0.00000 0.00000 0.00001 2.13655 A12 2.19298 0.00000 -0.00004 0.00001 -0.00003 2.19295 A13 1.96575 0.00000 -0.00001 0.00002 0.00001 1.96575 A14 2.17893 0.00001 0.00004 0.00001 0.00005 2.17898 A15 2.13843 -0.00001 -0.00003 -0.00003 -0.00005 2.13838 A16 1.94080 0.00000 -0.00012 -0.00002 -0.00014 1.94066 A17 1.98300 0.00000 0.00002 0.00001 0.00003 1.98303 A18 1.79816 0.00001 0.00016 0.00003 0.00019 1.79834 A19 1.97859 0.00000 -0.00002 0.00002 -0.00001 1.97858 A20 1.82081 0.00000 0.00005 -0.00002 0.00003 1.82084 A21 1.92663 0.00000 -0.00007 -0.00002 -0.00009 1.92654 A22 2.02703 0.00000 -0.00003 0.00000 -0.00003 2.02699 A23 2.18556 0.00001 0.00007 0.00002 0.00009 2.18565 A24 2.06990 -0.00001 -0.00003 -0.00002 -0.00005 2.06985 A25 2.15695 0.00000 0.00000 0.00000 0.00001 2.15696 A26 2.15404 0.00000 0.00000 0.00000 0.00000 2.15403 A27 1.97219 0.00000 0.00000 0.00000 -0.00001 1.97219 A28 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A29 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A30 1.97008 0.00000 0.00000 -0.00001 -0.00001 1.97008 A31 1.86131 0.00001 0.00006 -0.00003 0.00002 1.86133 A32 1.68747 0.00000 -0.00002 0.00001 -0.00001 1.68747 A33 1.94748 -0.00001 -0.00003 -0.00003 -0.00006 1.94741 A34 2.04352 0.00000 0.00002 0.00000 0.00002 2.04354 D1 -0.91318 0.00000 0.00003 -0.00003 0.00000 -0.91318 D2 3.10964 0.00000 -0.00009 0.00001 -0.00008 3.10956 D3 1.09593 -0.00001 -0.00005 -0.00003 -0.00009 1.09584 D4 2.25707 0.00000 0.00007 -0.00003 0.00004 2.25711 D5 -0.00330 0.00000 -0.00004 0.00001 -0.00004 -0.00334 D6 -2.01701 0.00000 -0.00001 -0.00004 -0.00005 -2.01705 D7 -0.00179 0.00000 0.00002 0.00004 0.00006 -0.00173 D8 -3.10250 0.00000 -0.00015 0.00003 -0.00012 -3.10261 D9 3.10895 0.00000 -0.00002 0.00005 0.00002 3.10897 D10 0.00824 0.00000 -0.00020 0.00004 -0.00016 0.00808 D11 0.94760 0.00000 -0.00030 -0.00006 -0.00035 0.94724 D12 -2.18609 0.00000 -0.00043 -0.00015 -0.00058 -2.18668 D13 -3.07045 0.00000 -0.00017 -0.00010 -0.00027 -3.07072 D14 0.07904 0.00000 -0.00030 -0.00019 -0.00049 0.07855 D15 -1.09367 0.00000 -0.00027 -0.00007 -0.00034 -1.09401 D16 2.05582 0.00000 -0.00040 -0.00016 -0.00056 2.05525 D17 -0.92498 0.00000 -0.00001 0.00001 0.00000 -0.92499 D18 1.10906 0.00000 -0.00001 0.00002 0.00001 1.10907 D19 -3.06624 0.00000 -0.00004 0.00001 -0.00003 -3.06627 D20 -0.10952 0.00000 0.00046 0.00010 0.00056 -0.10896 D21 3.01930 0.00000 0.00061 0.00023 0.00084 3.02014 D22 3.02387 0.00001 0.00060 0.00020 0.00080 3.02467 D23 -0.13049 0.00001 0.00074 0.00033 0.00107 -0.12942 D24 3.13161 0.00000 0.00012 0.00005 0.00017 3.13178 D25 -0.01082 0.00000 0.00010 0.00012 0.00022 -0.01060 D26 -0.00097 0.00000 -0.00003 -0.00006 -0.00009 -0.00106 D27 3.13979 0.00000 -0.00005 0.00001 -0.00004 3.13975 D28 -0.78848 0.00000 -0.00039 -0.00007 -0.00046 -0.78894 D29 -3.04579 0.00000 -0.00028 -0.00009 -0.00036 -3.04616 D30 1.15287 0.00000 -0.00030 -0.00009 -0.00039 1.15248 D31 2.36555 0.00000 -0.00053 -0.00020 -0.00073 2.36481 D32 0.10823 0.00000 -0.00042 -0.00021 -0.00063 0.10760 D33 -1.97629 0.00000 -0.00044 -0.00021 -0.00066 -1.97695 D34 3.13574 0.00000 0.00006 -0.00015 -0.00009 3.13564 D35 0.00196 0.00000 -0.00007 0.00008 0.00001 0.00197 D36 -0.01984 0.00000 0.00022 -0.00001 0.00021 -0.01963 D37 3.12957 0.00000 0.00009 0.00022 0.00031 3.12989 D38 0.88450 0.00000 0.00013 -0.00001 0.00012 0.88462 D39 -2.29513 0.00000 0.00029 0.00000 0.00029 -2.29484 D40 -3.13903 0.00000 0.00004 0.00001 0.00004 -3.13899 D41 -0.03548 0.00000 0.00020 0.00002 0.00021 -0.03527 D42 -1.04235 0.00000 -0.00003 -0.00002 -0.00005 -1.04240 D43 2.06121 0.00000 0.00013 -0.00001 0.00012 2.06133 D44 -3.02704 0.00001 0.00005 0.00006 0.00011 -3.02693 D45 -1.02104 0.00000 0.00002 0.00003 0.00005 -1.02099 D46 -0.99823 0.00000 0.00000 0.00004 0.00005 -0.99819 D47 1.00776 0.00000 -0.00002 0.00001 -0.00002 1.00775 D48 1.13301 0.00000 -0.00003 0.00004 0.00001 1.13302 D49 3.13901 0.00000 -0.00006 0.00000 -0.00005 3.13895 D50 -0.06823 0.00000 0.00004 -0.00001 0.00003 -0.06820 D51 1.86710 0.00000 0.00008 -0.00005 0.00003 1.86713 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002135 0.001800 NO RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-1.319320D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058826 -1.219315 -0.033822 2 6 0 -0.478949 -1.113119 -1.438490 3 6 0 -1.565912 -0.036513 -1.458867 4 6 0 -1.076162 1.256805 -0.916853 5 6 0 0.313610 1.156116 -0.343617 6 6 0 0.457660 -0.059167 0.513074 7 1 0 -3.582812 0.470517 -1.924050 8 1 0 0.119544 -2.190957 0.433567 9 1 0 -0.777546 -2.075653 -1.898967 10 6 0 -2.797880 -0.273438 -1.909130 11 6 0 -1.764040 2.401812 -0.935673 12 1 0 0.657194 2.082954 0.149508 13 1 0 0.900383 0.048897 1.496420 14 1 0 -1.391567 3.331072 -0.531077 15 16 0 1.370487 0.787856 -1.855331 16 8 0 2.715828 0.517444 -1.367940 17 8 0 0.573163 -0.639163 -2.310909 18 1 0 -2.757054 2.493052 -1.352365 19 1 0 -3.115799 -1.230934 -2.298489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507837 0.000000 3 C 2.463645 1.530028 0.000000 4 C 2.863409 2.499061 1.485363 0.000000 5 C 2.409058 2.641274 2.489729 1.506720 0.000000 6 C 1.343171 2.407625 2.825581 2.475698 1.493848 7 H 4.437344 3.518187 2.131047 2.813536 4.260273 8 H 1.079921 2.241546 3.326214 3.891068 3.441595 9 H 2.216213 1.108003 2.230090 3.486975 3.748876 10 C 3.545734 2.510779 1.332897 2.508100 3.765080 11 C 4.153159 3.776112 2.501682 1.335878 2.493776 12 H 3.361047 3.745323 3.467162 2.196400 1.104649 13 H 2.158291 3.444784 3.850146 3.345094 2.226201 14 H 4.801763 4.626781 3.497402 2.133281 2.770055 15 S 3.011160 2.684748 3.075582 2.662094 1.880927 16 O 3.443234 3.587522 4.318383 3.889643 2.688455 17 O 2.405461 1.446612 2.380085 2.873736 2.675937 18 H 4.842458 4.266339 2.798010 2.131519 3.497706 19 H 3.899627 2.776050 2.129261 3.501125 4.613066 6 7 8 9 10 6 C 0.000000 7 H 4.748216 0.000000 8 H 2.159902 5.133151 0.000000 9 H 3.377854 3.788552 2.501756 0.000000 10 C 4.063438 1.081577 4.204340 2.707367 0.000000 11 C 3.618181 2.831028 5.149391 4.684954 3.028763 12 H 2.181897 4.987710 4.316952 4.852705 4.661342 13 H 1.083813 5.654769 2.599291 4.342558 5.037739 14 H 4.000451 3.863251 5.805756 5.610778 4.107218 15 S 2.675825 4.963929 3.959450 3.579893 4.301688 16 O 2.994998 6.323316 4.161918 4.382900 5.596370 17 O 2.885242 4.318932 3.185277 2.014352 3.414544 18 H 4.508666 2.258174 5.779646 5.009021 2.822254 19 H 4.695480 1.803674 4.342029 2.518053 1.081421 11 12 13 14 15 11 C 0.000000 12 H 2.672388 0.000000 13 H 4.307021 2.451673 0.000000 14 H 1.079796 2.493675 4.487365 0.000000 15 S 3.643608 2.491074 3.464288 3.981274 0.000000 16 O 4.879233 2.998574 3.423439 5.048518 1.456234 17 O 4.074472 3.670237 3.882815 4.773964 1.696956 18 H 1.080756 3.752451 5.240831 1.800373 4.494136 19 H 4.108693 5.586592 5.671773 5.187351 4.939499 16 17 18 19 16 O 0.000000 17 O 2.611120 0.000000 18 H 5.818565 4.671180 0.000000 19 H 6.158784 3.736145 3.859005 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171200 -1.361708 1.335951 2 6 0 -0.401839 -1.457367 -0.055468 3 6 0 -1.526447 -0.428180 -0.185912 4 6 0 -1.070617 0.939961 0.170054 5 6 0 0.334540 0.959810 0.713510 6 6 0 0.541025 -0.127810 1.716520 7 1 0 -3.570113 -0.051433 -0.657983 8 1 0 0.276931 -2.261467 1.923729 9 1 0 -0.676550 -2.480931 -0.378768 10 6 0 -2.759179 -0.761422 -0.567932 11 6 0 -1.798882 2.049965 0.021421 12 1 0 0.656206 1.953716 1.072581 13 1 0 1.001913 0.122034 2.665103 14 1 0 -1.450454 3.035630 0.291645 15 16 0 1.369111 0.431309 -0.765758 16 8 0 2.733936 0.270330 -0.284140 17 8 0 0.612685 -1.067912 -1.010327 18 1 0 -2.803734 2.053976 -0.376436 19 1 0 -3.051753 -1.771319 -0.820871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651416 0.9800685 0.8638544 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 351.2259923832 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:\TSLAB\exercise\3\DA ALT ENDO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000223 0.000008 -0.000058 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340881014574E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 0.9990 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 -0.000006111 -0.000000830 -0.000011050 2 6 0.000007379 -0.000003842 0.000008926 3 6 -0.000010394 0.000002686 -0.000001983 4 6 0.000003139 -0.000009654 -0.000001746 5 6 -0.000001132 0.000014852 0.000002502 6 6 0.000001308 -0.000003991 0.000003354 7 1 0.000000961 0.000000126 -0.000000725 8 1 0.000000203 -0.000000640 0.000003089 9 1 -0.000001667 -0.000001065 0.000000627 10 6 0.000004534 0.000002482 0.000000756 11 6 -0.000001610 0.000000614 0.000006862 12 1 -0.000001289 -0.000004943 -0.000003332 13 1 0.000002498 0.000002309 -0.000001348 14 1 0.000000199 0.000000217 -0.000002849 15 16 -0.000030197 -0.000002571 -0.000008104 16 8 0.000023033 -0.000007546 0.000008529 17 8 0.000008047 0.000011203 -0.000002457 18 1 0.000000589 0.000000812 -0.000001507 19 1 0.000000510 -0.000000218 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030197 RMS 0.000006993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025535 RMS 0.000003207 Search for a local minimum. Step number 17 out of a maximum of 114 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 11 12 13 14 15 16 17 DE= -2.07D-08 DEPred=-1.32D-08 R= 1.57D+00 Trust test= 1.57D+00 RLast= 2.55D-03 DXMaxT set to 1.19D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00236 0.01050 0.01423 0.01866 0.02042 Eigenvalues --- 0.02108 0.02463 0.02822 0.02883 0.02995 Eigenvalues --- 0.03072 0.03224 0.04364 0.04959 0.06324 Eigenvalues --- 0.06741 0.07819 0.10615 0.11222 0.11943 Eigenvalues --- 0.12780 0.15018 0.15845 0.15993 0.15999 Eigenvalues --- 0.16001 0.16007 0.16774 0.18875 0.20880 Eigenvalues --- 0.24421 0.25051 0.25587 0.30625 0.31990 Eigenvalues --- 0.33952 0.34653 0.34820 0.35123 0.35855 Eigenvalues --- 0.35891 0.35937 0.36074 0.36092 0.39042 Eigenvalues --- 0.40375 0.49646 0.57136 0.57753 0.61896 Eigenvalues --- 1.01148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.72744889D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19328 -0.07216 -0.25013 0.14472 -0.01571 Iteration 1 RMS(Cart)= 0.00012643 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84940 -0.00001 -0.00002 0.00000 -0.00003 2.84937 R2 2.53823 0.00000 0.00001 0.00000 0.00001 2.53824 R3 2.04075 0.00000 0.00001 0.00000 0.00001 2.04077 R4 2.89133 0.00000 0.00000 0.00001 0.00001 2.89134 R5 2.09382 0.00000 0.00000 0.00000 0.00000 2.09383 R6 2.73370 0.00001 0.00005 -0.00001 0.00004 2.73374 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.51881 -0.00001 0.00000 -0.00001 -0.00001 2.51880 R9 2.84729 0.00000 0.00000 0.00000 -0.00001 2.84728 R10 2.52444 0.00000 0.00000 0.00000 0.00000 2.52445 R11 2.82296 0.00000 0.00001 0.00000 0.00001 2.82298 R12 2.08748 -0.00001 -0.00001 -0.00001 -0.00002 2.08747 R13 3.55444 0.00000 -0.00002 0.00003 0.00001 3.55445 R14 2.04811 0.00000 -0.00001 0.00000 0.00000 2.04810 R15 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R18 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R19 2.75188 0.00003 0.00001 0.00002 0.00003 2.75191 R20 3.20678 -0.00001 -0.00002 -0.00003 -0.00005 3.20674 A1 2.00907 0.00000 0.00001 0.00000 0.00001 2.00909 A2 2.07900 0.00000 0.00002 0.00000 0.00002 2.07902 A3 2.19471 0.00000 -0.00003 -0.00001 -0.00003 2.19468 A4 1.89161 0.00000 0.00001 0.00002 0.00003 1.89163 A5 2.00654 0.00000 0.00002 -0.00001 0.00001 2.00655 A6 1.90233 0.00000 0.00000 0.00001 0.00001 1.90234 A7 1.99795 0.00000 0.00001 -0.00001 0.00000 1.99795 A8 1.85263 0.00000 -0.00003 -0.00002 -0.00005 1.85258 A9 1.80286 0.00000 -0.00001 0.00002 0.00000 1.80286 A10 1.95366 0.00000 0.00000 0.00000 0.00000 1.95366 A11 2.13655 0.00000 0.00001 0.00000 0.00001 2.13656 A12 2.19295 0.00000 -0.00001 0.00000 0.00000 2.19295 A13 1.96575 0.00000 0.00001 0.00001 0.00002 1.96577 A14 2.17898 0.00000 0.00001 -0.00001 0.00000 2.17899 A15 2.13838 0.00000 -0.00002 0.00000 -0.00003 2.13835 A16 1.94066 0.00000 -0.00002 -0.00001 -0.00003 1.94063 A17 1.98303 0.00000 0.00002 0.00000 0.00002 1.98305 A18 1.79834 0.00000 0.00003 0.00001 0.00004 1.79839 A19 1.97858 0.00000 0.00000 0.00001 0.00001 1.97859 A20 1.82084 0.00000 -0.00001 -0.00002 -0.00003 1.82081 A21 1.92654 0.00000 -0.00002 0.00000 -0.00002 1.92652 A22 2.02699 0.00000 -0.00001 0.00000 -0.00001 2.02699 A23 2.18565 0.00000 0.00003 0.00000 0.00003 2.18568 A24 2.06985 0.00000 -0.00002 0.00000 -0.00003 2.06982 A25 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A26 2.15403 0.00000 0.00000 0.00000 0.00000 2.15403 A27 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A28 2.15883 0.00000 0.00000 0.00000 0.00000 2.15884 A29 2.15425 0.00000 0.00000 0.00000 0.00000 2.15426 A30 1.97008 0.00000 0.00000 0.00000 -0.00001 1.97007 A31 1.86133 0.00000 0.00002 -0.00002 0.00000 1.86133 A32 1.68747 0.00000 0.00001 0.00001 0.00001 1.68748 A33 1.94741 0.00000 -0.00002 -0.00001 -0.00003 1.94739 A34 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 D1 -0.91318 0.00000 0.00000 0.00000 -0.00001 -0.91319 D2 3.10956 0.00000 -0.00004 0.00001 -0.00003 3.10953 D3 1.09584 0.00000 -0.00004 -0.00001 -0.00005 1.09579 D4 2.25711 0.00000 0.00002 0.00000 0.00001 2.25713 D5 -0.00334 0.00000 -0.00002 0.00001 -0.00001 -0.00335 D6 -2.01705 0.00000 -0.00002 -0.00001 -0.00003 -2.01708 D7 -0.00173 0.00000 0.00002 0.00002 0.00005 -0.00168 D8 -3.10261 0.00000 -0.00001 0.00005 0.00004 -3.10258 D9 3.10897 0.00000 0.00000 0.00003 0.00003 3.10900 D10 0.00808 0.00000 -0.00003 0.00005 0.00002 0.00810 D11 0.94724 0.00000 -0.00006 -0.00006 -0.00011 0.94713 D12 -2.18668 0.00000 -0.00011 -0.00009 -0.00019 -2.18687 D13 -3.07072 0.00000 -0.00001 -0.00007 -0.00008 -3.07080 D14 0.07855 0.00000 -0.00006 -0.00010 -0.00016 0.07839 D15 -1.09401 0.00000 -0.00005 -0.00006 -0.00011 -1.09412 D16 2.05525 0.00000 -0.00010 -0.00009 -0.00019 2.05507 D17 -0.92499 0.00000 0.00004 0.00001 0.00004 -0.92494 D18 1.10907 0.00000 0.00003 0.00002 0.00005 1.10912 D19 -3.06627 0.00000 0.00002 0.00001 0.00003 -3.06624 D20 -0.10896 0.00000 0.00008 0.00007 0.00016 -0.10880 D21 3.02014 0.00000 0.00013 0.00006 0.00019 3.02033 D22 3.02467 0.00000 0.00014 0.00011 0.00024 3.02491 D23 -0.12942 0.00000 0.00018 0.00009 0.00027 -0.12915 D24 3.13178 0.00000 0.00006 0.00003 0.00008 3.13186 D25 -0.01060 0.00000 0.00003 0.00004 0.00007 -0.01052 D26 -0.00106 0.00000 0.00000 -0.00001 -0.00001 -0.00107 D27 3.13975 0.00000 -0.00002 0.00001 -0.00002 3.13974 D28 -0.78894 0.00000 -0.00006 -0.00005 -0.00011 -0.78904 D29 -3.04616 0.00000 -0.00006 -0.00006 -0.00011 -3.04627 D30 1.15248 0.00000 -0.00006 -0.00007 -0.00013 1.15235 D31 2.36481 0.00000 -0.00010 -0.00003 -0.00013 2.36468 D32 0.10760 0.00000 -0.00010 -0.00004 -0.00014 0.10745 D33 -1.97695 0.00000 -0.00011 -0.00005 -0.00016 -1.97711 D34 3.13564 0.00000 0.00000 0.00008 0.00008 3.13573 D35 0.00197 0.00000 0.00001 -0.00006 -0.00004 0.00192 D36 -0.01963 0.00000 0.00005 0.00006 0.00012 -0.01951 D37 3.12989 0.00000 0.00006 -0.00007 -0.00001 3.12987 D38 0.88462 0.00000 0.00000 -0.00001 -0.00001 0.88461 D39 -2.29484 0.00000 0.00003 -0.00003 0.00000 -2.29484 D40 -3.13899 0.00000 0.00001 0.00000 0.00000 -3.13899 D41 -0.03527 0.00000 0.00004 -0.00003 0.00001 -0.03526 D42 -1.04240 0.00000 -0.00003 -0.00001 -0.00004 -1.04243 D43 2.06133 0.00000 0.00001 -0.00003 -0.00003 2.06130 D44 -3.02693 0.00000 0.00005 0.00003 0.00008 -3.02684 D45 -1.02099 0.00000 0.00004 0.00002 0.00006 -1.02094 D46 -0.99819 0.00000 0.00004 0.00002 0.00006 -0.99813 D47 1.00775 0.00000 0.00002 0.00001 0.00003 1.00778 D48 1.13302 0.00000 0.00002 0.00002 0.00004 1.13306 D49 3.13895 0.00000 0.00001 0.00001 0.00002 3.13897 D50 -0.06820 0.00000 -0.00003 -0.00001 -0.00004 -0.06825 D51 1.86713 0.00000 -0.00001 -0.00003 -0.00005 1.86708 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000544 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-2.590240D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.53 -DE/DX = 0.0 ! ! R5 R(2,9) 1.108 -DE/DX = 0.0 ! ! R6 R(2,17) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4938 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,15) 1.8809 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0814 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0798 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0808 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4562 -DE/DX = 0.0 ! ! R20 R(15,17) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1114 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.1178 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.7478 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3812 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.9665 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.9957 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.4741 -DE/DX = 0.0 ! ! A8 A(3,2,17) 106.1477 -DE/DX = 0.0 ! ! A9 A(9,2,17) 103.2961 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9364 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.4151 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.6468 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6293 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.8465 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5201 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1918 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.6195 -DE/DX = 0.0 ! ! A18 A(4,5,15) 103.0375 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.3643 -DE/DX = 0.0 ! ! A20 A(6,5,15) 104.3266 -DE/DX = 0.0 ! ! A21 A(12,5,15) 110.3825 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1382 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2285 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.5936 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5848 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.417 -DE/DX = 0.0 ! ! A27 A(7,10,19) 112.9981 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6919 -DE/DX = 0.0 ! ! A29 A(4,11,18) 123.4297 -DE/DX = 0.0 ! ! A30 A(14,11,18) 112.8771 -DE/DX = 0.0 ! ! A31 A(5,15,16) 106.6464 -DE/DX = 0.0 ! ! A32 A(5,15,17) 96.6847 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.5785 -DE/DX = 0.0 ! ! A34 A(2,17,15) 117.0862 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.3214 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 178.1644 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 62.7871 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 129.323 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -0.1911 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -115.5685 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0989 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -177.7667 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 178.131 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.4632 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.2731 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -125.2873 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -175.9392 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 4.5004 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -62.6822 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 117.7574 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -52.9978 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 63.5452 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) -175.6844 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -6.2427 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 173.0414 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 173.3006 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -7.4153 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 179.4375 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -0.6071 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -0.0607 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.8947 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -45.2029 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -174.5319 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) 66.0323 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 135.4938 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) 6.1648 -DE/DX = 0.0 ! ! D33 D(11,4,5,15) -113.271 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) 179.6591 -DE/DX = 0.0 ! ! D35 D(3,4,11,18) 0.1128 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -1.1244 -DE/DX = 0.0 ! ! D37 D(5,4,11,18) 179.3293 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.685 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -131.4847 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -179.851 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -2.0206 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) -59.725 -DE/DX = 0.0 ! ! D43 D(15,5,6,13) 118.1054 -DE/DX = 0.0 ! ! D44 D(4,5,15,16) -173.43 -DE/DX = 0.0 ! ! D45 D(4,5,15,17) -58.4986 -DE/DX = 0.0 ! ! D46 D(6,5,15,16) -57.1919 -DE/DX = 0.0 ! ! D47 D(6,5,15,17) 57.7396 -DE/DX = 0.0 ! ! D48 D(12,5,15,16) 64.9174 -DE/DX = 0.0 ! ! D49 D(12,5,15,17) 179.8489 -DE/DX = 0.0 ! ! D50 D(5,15,17,2) -3.9078 -DE/DX = 0.0 ! ! D51 D(16,15,17,2) 106.9786 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058826 -1.219315 -0.033822 2 6 0 -0.478949 -1.113119 -1.438490 3 6 0 -1.565912 -0.036513 -1.458867 4 6 0 -1.076162 1.256805 -0.916853 5 6 0 0.313610 1.156116 -0.343617 6 6 0 0.457660 -0.059167 0.513074 7 1 0 -3.582812 0.470517 -1.924050 8 1 0 0.119544 -2.190957 0.433567 9 1 0 -0.777546 -2.075653 -1.898967 10 6 0 -2.797880 -0.273438 -1.909130 11 6 0 -1.764040 2.401812 -0.935673 12 1 0 0.657194 2.082954 0.149508 13 1 0 0.900383 0.048897 1.496420 14 1 0 -1.391567 3.331072 -0.531077 15 16 0 1.370487 0.787856 -1.855331 16 8 0 2.715828 0.517444 -1.367940 17 8 0 0.573163 -0.639163 -2.310909 18 1 0 -2.757054 2.493052 -1.352365 19 1 0 -3.115799 -1.230934 -2.298489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507837 0.000000 3 C 2.463645 1.530028 0.000000 4 C 2.863409 2.499061 1.485363 0.000000 5 C 2.409058 2.641274 2.489729 1.506720 0.000000 6 C 1.343171 2.407625 2.825581 2.475698 1.493848 7 H 4.437344 3.518187 2.131047 2.813536 4.260273 8 H 1.079921 2.241546 3.326214 3.891068 3.441595 9 H 2.216213 1.108003 2.230090 3.486975 3.748876 10 C 3.545734 2.510779 1.332897 2.508100 3.765080 11 C 4.153159 3.776112 2.501682 1.335878 2.493776 12 H 3.361047 3.745323 3.467162 2.196400 1.104649 13 H 2.158291 3.444784 3.850146 3.345094 2.226201 14 H 4.801763 4.626781 3.497402 2.133281 2.770055 15 S 3.011160 2.684748 3.075582 2.662094 1.880927 16 O 3.443234 3.587522 4.318383 3.889643 2.688455 17 O 2.405461 1.446612 2.380085 2.873736 2.675937 18 H 4.842458 4.266339 2.798010 2.131519 3.497706 19 H 3.899627 2.776050 2.129261 3.501125 4.613066 6 7 8 9 10 6 C 0.000000 7 H 4.748216 0.000000 8 H 2.159902 5.133151 0.000000 9 H 3.377854 3.788552 2.501756 0.000000 10 C 4.063438 1.081577 4.204340 2.707367 0.000000 11 C 3.618181 2.831028 5.149391 4.684954 3.028763 12 H 2.181897 4.987710 4.316952 4.852705 4.661342 13 H 1.083813 5.654769 2.599291 4.342558 5.037739 14 H 4.000451 3.863251 5.805756 5.610778 4.107218 15 S 2.675825 4.963929 3.959450 3.579893 4.301688 16 O 2.994998 6.323316 4.161918 4.382900 5.596370 17 O 2.885242 4.318932 3.185277 2.014352 3.414544 18 H 4.508666 2.258174 5.779646 5.009021 2.822254 19 H 4.695480 1.803674 4.342029 2.518053 1.081421 11 12 13 14 15 11 C 0.000000 12 H 2.672388 0.000000 13 H 4.307021 2.451673 0.000000 14 H 1.079796 2.493675 4.487365 0.000000 15 S 3.643608 2.491074 3.464288 3.981274 0.000000 16 O 4.879233 2.998574 3.423439 5.048518 1.456234 17 O 4.074472 3.670237 3.882815 4.773964 1.696956 18 H 1.080756 3.752451 5.240831 1.800373 4.494136 19 H 4.108693 5.586592 5.671773 5.187351 4.939499 16 17 18 19 16 O 0.000000 17 O 2.611120 0.000000 18 H 5.818565 4.671180 0.000000 19 H 6.158784 3.736145 3.859005 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171200 -1.361708 1.335951 2 6 0 -0.401839 -1.457367 -0.055468 3 6 0 -1.526447 -0.428180 -0.185912 4 6 0 -1.070617 0.939961 0.170054 5 6 0 0.334540 0.959810 0.713510 6 6 0 0.541025 -0.127810 1.716520 7 1 0 -3.570113 -0.051433 -0.657983 8 1 0 0.276931 -2.261467 1.923729 9 1 0 -0.676550 -2.480931 -0.378768 10 6 0 -2.759179 -0.761422 -0.567932 11 6 0 -1.798882 2.049965 0.021421 12 1 0 0.656206 1.953716 1.072581 13 1 0 1.001913 0.122034 2.665103 14 1 0 -1.450454 3.035630 0.291645 15 16 0 1.369111 0.431309 -0.765758 16 8 0 2.733936 0.270330 -0.284140 17 8 0 0.612685 -1.067912 -1.010327 18 1 0 -2.803734 2.053976 -0.376436 19 1 0 -3.051753 -1.771319 -0.820871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651416 0.9800685 0.8638544 ********************************************************************** 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 -- -1.17486 -1.11399 -1.04103 -1.01046 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80176 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47775 -0.47414 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01176 -0.00285 0.01384 0.03074 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18446 0.18839 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20263 0.20498 0.20581 0.20900 Alpha virt. eigenvalues -- 0.21126 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22680 0.23120 0.26577 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11399 -1.04103 -1.01046 -0.99285 1 1 C 1S 0.19175 -0.22670 0.03514 0.32559 -0.27036 2 1PX 0.00323 0.02631 0.00757 0.05054 0.03510 3 1PY 0.08142 -0.06166 -0.03506 0.13572 -0.00526 4 1PZ -0.05925 0.06793 -0.05442 0.06010 0.03378 5 2 C 1S 0.22262 -0.32574 0.17608 -0.07235 -0.27410 6 1PX 0.05908 -0.01482 0.15984 0.05482 0.11657 7 1PY 0.08886 -0.08003 0.00113 -0.02288 0.02593 8 1PZ 0.00390 0.00120 -0.10520 0.16043 -0.10201 9 3 C 1S 0.15914 -0.29673 -0.21374 -0.32526 -0.26879 10 1PX 0.07400 -0.06132 0.08511 0.13130 0.07639 11 1PY 0.00922 0.00195 -0.11431 0.01268 0.17316 12 1PZ 0.01950 -0.01738 -0.01841 0.06988 0.02001 13 4 C 1S 0.18033 -0.25090 -0.39758 -0.11024 0.27671 14 1PX 0.06383 -0.00895 0.05184 0.14815 0.02925 15 1PY -0.04676 0.06066 -0.05813 0.01209 0.18085 16 1PZ 0.00784 0.00086 0.00246 0.08058 0.01138 17 5 C 1S 0.28224 -0.14395 -0.20811 0.25196 0.20639 18 1PX 0.01907 0.09727 0.08572 0.03624 -0.06453 19 1PY -0.08805 0.05446 -0.02948 -0.08459 0.06844 20 1PZ -0.04888 -0.01653 0.00571 0.09618 -0.06263 21 6 C 1S 0.21968 -0.17924 -0.07504 0.44146 -0.09922 22 1PX -0.02098 0.05278 0.02046 -0.02672 0.01940 23 1PY -0.00464 0.03894 -0.05324 -0.04916 0.12495 24 1PZ -0.10010 0.05912 0.01430 -0.05545 -0.00805 25 7 H 1S 0.01162 -0.04424 -0.08570 -0.14375 -0.09394 26 8 H 1S 0.04645 -0.06484 0.01622 0.11328 -0.11174 27 9 H 1S 0.05722 -0.10947 0.06964 -0.05332 -0.13527 28 10 C 1S 0.04091 -0.13487 -0.18230 -0.35923 -0.30146 29 1PX 0.03464 -0.07585 -0.05066 -0.09910 -0.09130 30 1PY 0.00745 -0.01700 -0.05137 -0.03615 0.02268 31 1PZ 0.00994 -0.02300 -0.02731 -0.02400 -0.02800 32 11 C 1S 0.05277 -0.11031 -0.32606 -0.15171 0.31605 33 1PX 0.02876 -0.03201 -0.06467 0.01055 0.08160 34 1PY -0.03307 0.05993 0.10817 0.05679 -0.05428 35 1PZ 0.00518 -0.00542 -0.01445 0.01593 0.01914 36 12 H 1S 0.08820 -0.03358 -0.09776 0.09585 0.10453 37 13 H 1S 0.05919 -0.04575 -0.03106 0.16771 -0.03101 38 14 H 1S 0.01853 -0.03358 -0.11812 -0.04124 0.13782 39 15 S 1S 0.52276 0.27342 0.01958 -0.04695 0.11107 40 1PX 0.08351 0.28345 -0.07700 -0.04393 -0.16374 41 1PY -0.10777 -0.00358 -0.14173 0.07034 -0.05689 42 1PZ 0.16692 0.05739 -0.05581 0.06090 -0.00884 43 1D 0 -0.02316 -0.02161 -0.00836 0.01753 -0.00102 44 1D+1 0.01773 0.03896 0.00028 -0.01642 -0.01566 45 1D-1 0.00383 0.00044 -0.00073 0.00051 0.01259 46 1D+2 0.03958 0.04547 -0.02102 -0.00596 -0.02505 47 1D-2 0.00323 -0.01223 0.02175 -0.00748 0.01316 48 16 O 1S 0.39424 0.49867 -0.10818 -0.10955 -0.21243 49 1PX -0.22877 -0.20490 0.02711 0.02809 0.02793 50 1PY 0.01126 0.02736 -0.02795 0.00669 -0.01512 51 1PZ -0.05401 -0.07616 0.00412 0.02952 0.01723 52 17 O 1S 0.30170 -0.20421 0.59894 -0.29481 0.33259 53 1PX -0.00400 0.12759 -0.06046 0.04017 0.06341 54 1PY 0.10047 0.02787 0.02209 -0.01397 0.10101 55 1PZ 0.11694 -0.09066 0.11234 -0.01402 -0.01494 56 18 H 1S 0.01403 -0.03963 -0.12366 -0.08243 0.10199 57 19 H 1S 0.01300 -0.04652 -0.05222 -0.13493 -0.13524 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80176 -0.78429 -0.71285 1 1 C 1S 0.24734 0.24703 0.21677 -0.10063 0.25163 2 1PX -0.04012 0.11782 -0.02915 0.04024 -0.01296 3 1PY -0.09004 0.10010 -0.04758 0.15605 -0.19329 4 1PZ -0.07412 0.19263 0.01260 0.11012 0.00820 5 2 C 1S 0.29281 -0.28843 -0.08208 -0.18975 -0.09898 6 1PX 0.07887 0.10307 -0.06629 -0.00956 0.18832 7 1PY -0.08125 -0.01628 0.10076 0.16920 -0.10957 8 1PZ 0.05292 0.04192 0.22027 -0.08914 0.13361 9 3 C 1S -0.12498 -0.10443 0.13874 0.22594 -0.20156 10 1PX 0.15767 -0.24773 0.08044 0.08794 -0.09506 11 1PY 0.01065 0.03842 0.12878 0.22682 0.13857 12 1PZ 0.05332 -0.05068 0.06764 0.05689 0.02941 13 4 C 1S 0.11743 -0.10163 0.10412 0.23467 0.22381 14 1PX -0.14668 -0.18740 -0.07824 -0.05661 0.16080 15 1PY 0.16512 0.12676 -0.14463 -0.24238 0.06169 16 1PZ -0.02593 -0.02686 -0.09047 -0.01001 0.07157 17 5 C 1S -0.27641 -0.22369 -0.27466 -0.11326 0.12884 18 1PX -0.08632 0.05706 -0.04164 -0.16735 -0.20621 19 1PY 0.04264 -0.05871 -0.09527 -0.10489 0.14108 20 1PZ -0.00692 0.11277 -0.21483 0.10646 -0.12245 21 6 C 1S -0.10873 0.31952 -0.17896 0.16361 -0.22790 22 1PX -0.03160 0.02414 -0.05198 -0.03120 -0.09241 23 1PY -0.16088 -0.17521 -0.23447 -0.00460 -0.12045 24 1PZ 0.02979 0.09915 -0.03042 0.06474 -0.08706 25 7 H 1S -0.13019 0.17302 -0.07904 -0.10099 0.18434 26 8 H 1S 0.12951 0.13166 0.12289 -0.08542 0.21845 27 9 H 1S 0.14706 -0.13478 -0.11555 -0.16330 -0.03240 28 10 C 1S -0.31400 0.27797 -0.15253 -0.18024 0.19338 29 1PX -0.02443 -0.06896 0.06564 0.11172 -0.22108 30 1PY -0.00472 0.03311 0.06334 0.10641 -0.00401 31 1PZ -0.00507 -0.01057 0.03676 0.04610 -0.04607 32 11 C 1S 0.37971 0.24376 -0.05585 -0.21312 -0.22150 33 1PX 0.01245 -0.06669 -0.01652 0.02788 0.19157 34 1PY -0.01921 0.01919 -0.07795 -0.16695 -0.16845 35 1PZ 0.00499 -0.01474 -0.02987 0.00415 0.05565 36 12 H 1S -0.11353 -0.09674 -0.22218 -0.11534 0.07218 37 13 H 1S -0.06128 0.17647 -0.14306 0.09849 -0.19449 38 14 H 1S 0.16833 0.10820 -0.07558 -0.18205 -0.15612 39 15 S 1S -0.20612 -0.03160 0.33919 -0.31862 -0.13037 40 1PX 0.16885 0.03472 -0.10899 0.10082 0.00107 41 1PY 0.01825 -0.13260 -0.11651 -0.06659 0.01448 42 1PZ -0.03874 -0.08171 -0.07738 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1.02212 25 7 H 1S 0.84058 26 8 H 1S 0.83069 27 9 H 1S 0.85071 28 10 C 1S 1.12098 29 1PX 1.04353 30 1PY 1.14181 31 1PZ 1.01452 32 11 C 1S 1.12111 33 1PX 1.11304 34 1PY 1.07409 35 1PZ 1.07630 36 12 H 1S 0.81849 37 13 H 1S 0.84560 38 14 H 1S 0.83819 39 15 S 1S 1.85310 40 1PX 0.73959 41 1PY 0.81738 42 1PZ 1.03846 43 1D 0 0.04855 44 1D+1 0.09435 45 1D-1 0.02514 46 1D+2 0.08313 47 1D-2 0.11281 48 16 O 1S 1.88288 49 1PX 1.34890 50 1PY 1.68101 51 1PZ 1.74678 52 17 O 1S 1.87967 53 1PX 1.57562 54 1PY 1.55203 55 1PZ 1.56540 56 18 H 1S 0.83486 57 19 H 1S 0.84101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269313 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838373 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047441 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909704 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422836 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062023 7 H 0.000000 0.000000 0.000000 0.000000 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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 0.845602 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838192 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812498 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.659569 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572719 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 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 0.841008 Mulliken charges: 1 1 C -0.269313 2 C 0.161627 3 C -0.047441 4 C 0.090296 5 C -0.422836 6 C -0.062023 7 H 0.159421 8 H 0.169313 9 H 0.149294 10 C -0.320840 11 C -0.384552 12 H 0.181506 13 H 0.154398 14 H 0.161808 15 S 1.187502 16 O -0.659569 17 O -0.572719 18 H 0.165137 19 H 0.158992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099999 2 C 0.310921 3 C -0.047441 4 C 0.090296 5 C -0.241331 6 C 0.092375 10 C -0.002427 11 C -0.057607 15 S 1.187502 16 O -0.659569 17 O -0.572719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6557 Y= 1.1136 Z= 0.5411 Tot= 3.8597 N-N= 3.512259923832D+02 E-N=-6.304216987165D+02 KE=-3.450293534238D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174865 -0.998967 2 O -1.113992 -0.984419 3 O -1.041028 -0.953608 4 O -1.010463 -0.991918 5 O -0.992854 -0.953054 6 O -0.904346 -0.877157 7 O -0.867330 -0.847397 8 O -0.801765 -0.733996 9 O -0.784285 -0.744203 10 O -0.712854 -0.711314 11 O -0.646211 -0.615956 12 O -0.640480 -0.560242 13 O -0.612983 -0.600417 14 O -0.600741 -0.537652 15 O -0.560656 -0.515118 16 O -0.549660 -0.451267 17 O -0.531211 -0.498869 18 O -0.525227 -0.499913 19 O -0.509949 -0.482487 20 O -0.484396 -0.402270 21 O -0.477752 -0.417266 22 O -0.474139 -0.393979 23 O -0.455973 -0.424283 24 O -0.436565 -0.417060 25 O -0.410829 -0.334217 26 O -0.400253 -0.294470 27 O -0.386278 -0.372235 28 O -0.366336 -0.359590 29 O -0.324341 -0.278139 30 V -0.011764 -0.278027 31 V -0.002846 -0.160249 32 V 0.013840 -0.209495 33 V 0.030738 -0.194106 34 V 0.046164 -0.141392 35 V 0.055583 -0.241845 36 V 0.111782 -0.209980 37 V 0.114562 -0.160643 38 V 0.126673 -0.216729 39 V 0.130983 -0.218836 40 V 0.135334 -0.214671 41 V 0.146391 -0.230456 42 V 0.184455 -0.243437 43 V 0.188385 -0.243525 44 V 0.194562 -0.178985 45 V 0.198107 -0.200323 46 V 0.202628 -0.147728 47 V 0.204984 -0.166154 48 V 0.205812 -0.227447 49 V 0.208995 -0.166549 50 V 0.211256 -0.218842 51 V 0.213822 -0.220602 52 V 0.215892 -0.261270 53 V 0.217671 -0.247178 54 V 0.226260 -0.246532 55 V 0.226805 -0.129202 56 V 0.231203 -0.117549 57 V 0.265772 -0.035408 Total kinetic energy from orbitals=-3.450293534238D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H8O2S1|HA3915|23-Feb-20 18|0||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=u ltrafine pop=full||Title Card Required||0,1|C,0.0588258737,-1.21931498 82,-0.0338222936|C,-0.4789487434,-1.1131190581,-1.4384904673|C,-1.5659 120621,-0.0365128631,-1.4588670555|C,-1.0761624485,1.2568046287,-0.916 8528571|C,0.3136104092,1.1561162805,-0.3436165474|C,0.4576602295,-0.05 91665674,0.5130740171|H,-3.5828121361,0.4705168296,-1.9240501733|H,0.1 195435097,-2.1909572002,0.4335674812|H,-0.7775461572,-2.0756533365,-1. 898967185|C,-2.7978802042,-0.2734375454,-1.9091300772|C,-1.7640398381, 2.4018116169,-0.9356727049|H,0.6571936743,2.0829541509,0.1495081327|H, 0.9003828963,0.0488974088,1.4964197035|H,-1.3915671223,3.3310721003,-0 .531077095|S,1.3704866305,0.7878556388,-1.8553312247|O,2.7158280176,0. 5174442247,-1.3679398238|O,0.5731626523,-0.639163068,-2.3109093773|H,- 2.7570536204,2.4930522606,-1.3523648312|H,-3.1157985408,-1.2309336528, -2.2984886013||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=4 .812e-009|RMSF=6.993e-006|Dipole=-1.428683,0.4574653,0.2355328|PG=C01 [X(C8H8O2S1)]||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:38:04 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\TSLAB\exercise\3\DA ALT ENDO PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0588258737,-1.2193149882,-0.0338222936 C,0,-0.4789487434,-1.1131190581,-1.4384904673 C,0,-1.5659120621,-0.0365128631,-1.4588670555 C,0,-1.0761624485,1.2568046287,-0.9168528571 C,0,0.3136104092,1.1561162805,-0.3436165474 C,0,0.4576602295,-0.0591665674,0.5130740171 H,0,-3.5828121361,0.4705168296,-1.9240501733 H,0,0.1195435097,-2.1909572002,0.4335674812 H,0,-0.7775461572,-2.0756533365,-1.898967185 C,0,-2.7978802042,-0.2734375454,-1.9091300772 C,0,-1.7640398381,2.4018116169,-0.9356727049 H,0,0.6571936743,2.0829541509,0.1495081327 H,0,0.9003828963,0.0488974088,1.4964197035 H,0,-1.3915671223,3.3310721003,-0.531077095 S,0,1.3704866305,0.7878556388,-1.8553312247 O,0,2.7158280176,0.5174442247,-1.3679398238 O,0,0.5731626523,-0.639163068,-2.3109093773 H,0,-2.7570536204,2.4930522606,-1.3523648312 H,0,-3.1157985408,-1.2309336528,-2.2984886013 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0799 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.53 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.108 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.4466 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3329 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5067 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3359 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4938 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1046 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.8809 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0798 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4562 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.697 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.1114 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.1178 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.7478 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.3812 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.9665 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 108.9957 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.4741 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 106.1477 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 103.2961 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9364 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.4151 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.6468 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.6293 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 124.8465 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.5201 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.1918 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.6195 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 103.0375 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.3643 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 104.3266 calculate D2E/DX2 analytically ! ! A21 A(12,5,15) 110.3825 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1382 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.2285 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.5936 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.5848 calculate D2E/DX2 analytically ! ! A26 A(3,10,19) 123.417 calculate D2E/DX2 analytically ! ! A27 A(7,10,19) 112.9981 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.6919 calculate D2E/DX2 analytically ! ! A29 A(4,11,18) 123.4297 calculate D2E/DX2 analytically ! ! A30 A(14,11,18) 112.8771 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 106.6464 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 96.6847 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 111.5785 calculate D2E/DX2 analytically ! ! A34 A(2,17,15) 117.0862 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -52.3214 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 178.1644 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 62.7871 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 129.323 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -0.1911 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -115.5685 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0989 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -177.7667 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 178.131 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.4632 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 54.2731 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -125.2873 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -175.9392 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 4.5004 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -62.6822 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 117.7574 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) -52.9978 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) 63.5452 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) -175.6844 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -6.2427 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 173.0414 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 173.3006 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -7.4153 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 179.4375 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,19) -0.6071 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -0.0607 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,19) 179.8947 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -45.2029 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -174.5319 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,15) 66.0323 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 135.4938 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) 6.1648 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,15) -113.271 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) 179.6591 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,18) 0.1128 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) -1.1244 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,18) 179.3293 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.685 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) -131.4847 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) -179.851 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) -2.0206 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,1) -59.725 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,13) 118.1054 calculate D2E/DX2 analytically ! ! D44 D(4,5,15,16) -173.43 calculate D2E/DX2 analytically ! ! D45 D(4,5,15,17) -58.4986 calculate D2E/DX2 analytically ! ! D46 D(6,5,15,16) -57.1919 calculate D2E/DX2 analytically ! ! D47 D(6,5,15,17) 57.7396 calculate D2E/DX2 analytically ! ! D48 D(12,5,15,16) 64.9174 calculate D2E/DX2 analytically ! ! D49 D(12,5,15,17) 179.8489 calculate D2E/DX2 analytically ! ! D50 D(5,15,17,2) -3.9078 calculate D2E/DX2 analytically ! ! D51 D(16,15,17,2) 106.9786 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058826 -1.219315 -0.033822 2 6 0 -0.478949 -1.113119 -1.438490 3 6 0 -1.565912 -0.036513 -1.458867 4 6 0 -1.076162 1.256805 -0.916853 5 6 0 0.313610 1.156116 -0.343617 6 6 0 0.457660 -0.059167 0.513074 7 1 0 -3.582812 0.470517 -1.924050 8 1 0 0.119544 -2.190957 0.433567 9 1 0 -0.777546 -2.075653 -1.898967 10 6 0 -2.797880 -0.273438 -1.909130 11 6 0 -1.764040 2.401812 -0.935673 12 1 0 0.657194 2.082954 0.149508 13 1 0 0.900383 0.048897 1.496420 14 1 0 -1.391567 3.331072 -0.531077 15 16 0 1.370487 0.787856 -1.855331 16 8 0 2.715828 0.517444 -1.367940 17 8 0 0.573163 -0.639163 -2.310909 18 1 0 -2.757054 2.493052 -1.352365 19 1 0 -3.115799 -1.230934 -2.298489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507837 0.000000 3 C 2.463645 1.530028 0.000000 4 C 2.863409 2.499061 1.485363 0.000000 5 C 2.409058 2.641274 2.489729 1.506720 0.000000 6 C 1.343171 2.407625 2.825581 2.475698 1.493848 7 H 4.437344 3.518187 2.131047 2.813536 4.260273 8 H 1.079921 2.241546 3.326214 3.891068 3.441595 9 H 2.216213 1.108003 2.230090 3.486975 3.748876 10 C 3.545734 2.510779 1.332897 2.508100 3.765080 11 C 4.153159 3.776112 2.501682 1.335878 2.493776 12 H 3.361047 3.745323 3.467162 2.196400 1.104649 13 H 2.158291 3.444784 3.850146 3.345094 2.226201 14 H 4.801763 4.626781 3.497402 2.133281 2.770055 15 S 3.011160 2.684748 3.075582 2.662094 1.880927 16 O 3.443234 3.587522 4.318383 3.889643 2.688455 17 O 2.405461 1.446612 2.380085 2.873736 2.675937 18 H 4.842458 4.266339 2.798010 2.131519 3.497706 19 H 3.899627 2.776050 2.129261 3.501125 4.613066 6 7 8 9 10 6 C 0.000000 7 H 4.748216 0.000000 8 H 2.159902 5.133151 0.000000 9 H 3.377854 3.788552 2.501756 0.000000 10 C 4.063438 1.081577 4.204340 2.707367 0.000000 11 C 3.618181 2.831028 5.149391 4.684954 3.028763 12 H 2.181897 4.987710 4.316952 4.852705 4.661342 13 H 1.083813 5.654769 2.599291 4.342558 5.037739 14 H 4.000451 3.863251 5.805756 5.610778 4.107218 15 S 2.675825 4.963929 3.959450 3.579893 4.301688 16 O 2.994998 6.323316 4.161918 4.382900 5.596370 17 O 2.885242 4.318932 3.185277 2.014352 3.414544 18 H 4.508666 2.258174 5.779646 5.009021 2.822254 19 H 4.695480 1.803674 4.342029 2.518053 1.081421 11 12 13 14 15 11 C 0.000000 12 H 2.672388 0.000000 13 H 4.307021 2.451673 0.000000 14 H 1.079796 2.493675 4.487365 0.000000 15 S 3.643608 2.491074 3.464288 3.981274 0.000000 16 O 4.879233 2.998574 3.423439 5.048518 1.456234 17 O 4.074472 3.670237 3.882815 4.773964 1.696956 18 H 1.080756 3.752451 5.240831 1.800373 4.494136 19 H 4.108693 5.586592 5.671773 5.187351 4.939499 16 17 18 19 16 O 0.000000 17 O 2.611120 0.000000 18 H 5.818565 4.671180 0.000000 19 H 6.158784 3.736145 3.859005 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171200 -1.361708 1.335951 2 6 0 -0.401839 -1.457367 -0.055468 3 6 0 -1.526447 -0.428180 -0.185912 4 6 0 -1.070617 0.939961 0.170054 5 6 0 0.334540 0.959810 0.713510 6 6 0 0.541025 -0.127810 1.716520 7 1 0 -3.570113 -0.051433 -0.657983 8 1 0 0.276931 -2.261467 1.923729 9 1 0 -0.676550 -2.480931 -0.378768 10 6 0 -2.759179 -0.761422 -0.567932 11 6 0 -1.798882 2.049965 0.021421 12 1 0 0.656206 1.953716 1.072581 13 1 0 1.001913 0.122034 2.665103 14 1 0 -1.450454 3.035630 0.291645 15 16 0 1.369111 0.431309 -0.765758 16 8 0 2.733936 0.270330 -0.284140 17 8 0 0.612685 -1.067912 -1.010327 18 1 0 -2.803734 2.053976 -0.376436 19 1 0 -3.051753 -1.771319 -0.820871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651416 0.9800685 0.8638544 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.323521122223 -2.573255837438 2.524581384545 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.759365084544 -2.754024336302 -0.104820171391 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 -2.884567637316 -0.809143468159 -0.351321836957 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 -2.023173500363 1.776269662241 0.321355288025 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 0.632189514354 1.813778635069 1.348338913878 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 1.022389272146 -0.241525525833 3.243752096832 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 -6.746536330639 -0.097193638012 -1.243407933752 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 0.523324134521 -4.273553790642 3.635321208583 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 -1.278494520948 -4.688279383510 -0.715767344357 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.214091807763 -1.438878643452 -1.073236147037 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 -3.399394944571 3.873873102232 0.040479305815 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 1.240049115360 3.691988959343 2.026884441862 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 1.893340839934 0.230611560814 5.036314785431 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 -2.740961474581 5.736509897979 0.551129121688 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 2.587245515059 0.815056158675 -1.447072415861 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 5.166390553554 0.510850407369 -0.536947385876 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 1.157806459461 -2.018061318111 -1.909240916178 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 -5.298289871339 3.881451990058 -0.711361234366 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 -5.766977842365 -3.347308379048 -1.551220977148 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 351.2259923832 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:\TSLAB\exercise\3\DA ALT ENDO 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340881014571E-01 A.U. after 2 cycles NFock= 1 Conv=0.68D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11399 -1.04103 -1.01046 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80176 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47775 -0.47414 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01176 -0.00285 0.01384 0.03074 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18446 0.18839 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20263 0.20498 0.20581 0.20900 Alpha virt. eigenvalues -- 0.21126 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22680 0.23120 0.26577 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11399 -1.04103 -1.01046 -0.99285 1 1 C 1S 0.19175 -0.22670 0.03514 0.32559 -0.27036 2 1PX 0.00323 0.02631 0.00757 0.05054 0.03510 3 1PY 0.08142 -0.06166 -0.03506 0.13572 -0.00526 4 1PZ -0.05925 0.06793 -0.05442 0.06010 0.03378 5 2 C 1S 0.22262 -0.32574 0.17608 -0.07235 -0.27410 6 1PX 0.05908 -0.01482 0.15984 0.05482 0.11657 7 1PY 0.08886 -0.08003 0.00113 -0.02288 0.02593 8 1PZ 0.00390 0.00120 -0.10520 0.16043 -0.10201 9 3 C 1S 0.15914 -0.29673 -0.21374 -0.32526 -0.26879 10 1PX 0.07400 -0.06132 0.08511 0.13130 0.07639 11 1PY 0.00922 0.00195 -0.11431 0.01268 0.17316 12 1PZ 0.01950 -0.01738 -0.01841 0.06988 0.02001 13 4 C 1S 0.18033 -0.25090 -0.39758 -0.11024 0.27671 14 1PX 0.06383 -0.00895 0.05184 0.14815 0.02925 15 1PY -0.04676 0.06066 -0.05813 0.01209 0.18085 16 1PZ 0.00784 0.00086 0.00246 0.08058 0.01138 17 5 C 1S 0.28224 -0.14395 -0.20811 0.25196 0.20639 18 1PX 0.01907 0.09727 0.08572 0.03624 -0.06453 19 1PY -0.08805 0.05446 -0.02948 -0.08459 0.06844 20 1PZ -0.04888 -0.01653 0.00571 0.09618 -0.06263 21 6 C 1S 0.21968 -0.17924 -0.07504 0.44146 -0.09922 22 1PX -0.02098 0.05278 0.02046 -0.02672 0.01940 23 1PY -0.00464 0.03894 -0.05324 -0.04916 0.12495 24 1PZ -0.10010 0.05912 0.01430 -0.05545 -0.00805 25 7 H 1S 0.01162 -0.04424 -0.08570 -0.14375 -0.09394 26 8 H 1S 0.04645 -0.06484 0.01622 0.11328 -0.11174 27 9 H 1S 0.05722 -0.10947 0.06964 -0.05332 -0.13527 28 10 C 1S 0.04091 -0.13487 -0.18230 -0.35923 -0.30146 29 1PX 0.03464 -0.07585 -0.05066 -0.09910 -0.09130 30 1PY 0.00745 -0.01700 -0.05137 -0.03615 0.02268 31 1PZ 0.00994 -0.02300 -0.02731 -0.02400 -0.02800 32 11 C 1S 0.05277 -0.11031 -0.32606 -0.15171 0.31605 33 1PX 0.02876 -0.03201 -0.06467 0.01055 0.08160 34 1PY -0.03307 0.05993 0.10817 0.05679 -0.05428 35 1PZ 0.00518 -0.00542 -0.01445 0.01593 0.01914 36 12 H 1S 0.08820 -0.03358 -0.09776 0.09585 0.10453 37 13 H 1S 0.05919 -0.04575 -0.03106 0.16771 -0.03101 38 14 H 1S 0.01853 -0.03358 -0.11812 -0.04124 0.13782 39 15 S 1S 0.52276 0.27342 0.01958 -0.04695 0.11107 40 1PX 0.08351 0.28345 -0.07700 -0.04393 -0.16374 41 1PY -0.10777 -0.00358 -0.14173 0.07034 -0.05689 42 1PZ 0.16692 0.05739 -0.05581 0.06090 -0.00884 43 1D 0 -0.02316 -0.02161 -0.00836 0.01753 -0.00102 44 1D+1 0.01773 0.03896 0.00028 -0.01642 -0.01566 45 1D-1 0.00383 0.00044 -0.00073 0.00051 0.01259 46 1D+2 0.03958 0.04547 -0.02102 -0.00596 -0.02505 47 1D-2 0.00323 -0.01223 0.02175 -0.00748 0.01316 48 16 O 1S 0.39424 0.49867 -0.10818 -0.10955 -0.21243 49 1PX -0.22877 -0.20490 0.02711 0.02809 0.02793 50 1PY 0.01126 0.02736 -0.02795 0.00669 -0.01512 51 1PZ -0.05401 -0.07616 0.00412 0.02952 0.01723 52 17 O 1S 0.30170 -0.20421 0.59894 -0.29481 0.33259 53 1PX -0.00400 0.12759 -0.06046 0.04017 0.06341 54 1PY 0.10047 0.02787 0.02209 -0.01397 0.10101 55 1PZ 0.11694 -0.09066 0.11234 -0.01402 -0.01494 56 18 H 1S 0.01403 -0.03963 -0.12366 -0.08243 0.10199 57 19 H 1S 0.01300 -0.04652 -0.05222 -0.13493 -0.13524 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80176 -0.78429 -0.71285 1 1 C 1S 0.24734 0.24703 0.21677 -0.10063 0.25163 2 1PX -0.04012 0.11782 -0.02915 0.04024 -0.01296 3 1PY -0.09004 0.10010 -0.04758 0.15605 -0.19329 4 1PZ -0.07412 0.19263 0.01260 0.11012 0.00820 5 2 C 1S 0.29281 -0.28843 -0.08208 -0.18975 -0.09898 6 1PX 0.07887 0.10307 -0.06629 -0.00956 0.18832 7 1PY -0.08125 -0.01628 0.10076 0.16920 -0.10957 8 1PZ 0.05292 0.04192 0.22027 -0.08914 0.13361 9 3 C 1S -0.12498 -0.10443 0.13874 0.22594 -0.20156 10 1PX 0.15767 -0.24773 0.08044 0.08794 -0.09506 11 1PY 0.01065 0.03842 0.12878 0.22682 0.13857 12 1PZ 0.05332 -0.05068 0.06764 0.05689 0.02941 13 4 C 1S 0.11743 -0.10163 0.10412 0.23467 0.22381 14 1PX -0.14668 -0.18740 -0.07824 -0.05661 0.16080 15 1PY 0.16512 0.12676 -0.14463 -0.24238 0.06169 16 1PZ -0.02593 -0.02686 -0.09047 -0.01001 0.07157 17 5 C 1S -0.27641 -0.22369 -0.27466 -0.11326 0.12884 18 1PX -0.08632 0.05706 -0.04164 -0.16735 -0.20621 19 1PY 0.04264 -0.05871 -0.09527 -0.10489 0.14108 20 1PZ -0.00692 0.11277 -0.21483 0.10646 -0.12245 21 6 C 1S -0.10873 0.31952 -0.17896 0.16361 -0.22790 22 1PX -0.03160 0.02414 -0.05198 -0.03120 -0.09241 23 1PY -0.16088 -0.17521 -0.23447 -0.00460 -0.12045 24 1PZ 0.02979 0.09915 -0.03042 0.06474 -0.08706 25 7 H 1S -0.13019 0.17302 -0.07904 -0.10099 0.18434 26 8 H 1S 0.12951 0.13166 0.12289 -0.08542 0.21845 27 9 H 1S 0.14706 -0.13478 -0.11555 -0.16330 -0.03240 28 10 C 1S -0.31400 0.27797 -0.15253 -0.18024 0.19338 29 1PX -0.02443 -0.06896 0.06564 0.11172 -0.22108 30 1PY -0.00472 0.03311 0.06334 0.10641 -0.00401 31 1PZ -0.00507 -0.01057 0.03676 0.04610 -0.04607 32 11 C 1S 0.37971 0.24376 -0.05585 -0.21312 -0.22150 33 1PX 0.01245 -0.06669 -0.01652 0.02788 0.19157 34 1PY -0.01921 0.01919 -0.07795 -0.16695 -0.16845 35 1PZ 0.00499 -0.01474 -0.02987 0.00415 0.05565 36 12 H 1S -0.11353 -0.09674 -0.22218 -0.11534 0.07218 37 13 H 1S -0.06128 0.17647 -0.14306 0.09849 -0.19449 38 14 H 1S 0.16833 0.10820 -0.07558 -0.18205 -0.15612 39 15 S 1S -0.20612 -0.03160 0.33919 -0.31862 -0.13037 40 1PX 0.16885 0.03472 -0.10899 0.10082 0.00107 41 1PY 0.01825 -0.13260 -0.11651 -0.06659 0.01448 42 1PZ -0.03874 -0.08171 -0.07738 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1.02212 25 7 H 1S 0.84058 26 8 H 1S 0.83069 27 9 H 1S 0.85071 28 10 C 1S 1.12098 29 1PX 1.04353 30 1PY 1.14181 31 1PZ 1.01452 32 11 C 1S 1.12111 33 1PX 1.11304 34 1PY 1.07409 35 1PZ 1.07630 36 12 H 1S 0.81849 37 13 H 1S 0.84560 38 14 H 1S 0.83819 39 15 S 1S 1.85310 40 1PX 0.73959 41 1PY 0.81738 42 1PZ 1.03846 43 1D 0 0.04855 44 1D+1 0.09435 45 1D-1 0.02514 46 1D+2 0.08313 47 1D-2 0.11281 48 16 O 1S 1.88288 49 1PX 1.34890 50 1PY 1.68101 51 1PZ 1.74678 52 17 O 1S 1.87967 53 1PX 1.57562 54 1PY 1.55203 55 1PZ 1.56540 56 18 H 1S 0.83486 57 19 H 1S 0.84101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269313 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838373 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047441 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909704 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422836 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062023 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 0.840579 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830687 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850706 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320840 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384552 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818494 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 0.845602 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838192 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812498 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.659569 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572719 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 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 0.841008 Mulliken charges: 1 1 C -0.269313 2 C 0.161627 3 C -0.047441 4 C 0.090296 5 C -0.422836 6 C -0.062023 7 H 0.159421 8 H 0.169313 9 H 0.149294 10 C -0.320840 11 C -0.384552 12 H 0.181506 13 H 0.154398 14 H 0.161808 15 S 1.187502 16 O -0.659569 17 O -0.572719 18 H 0.165137 19 H 0.158992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099999 2 C 0.310921 3 C -0.047441 4 C 0.090296 5 C -0.241331 6 C 0.092375 10 C -0.002427 11 C -0.057607 15 S 1.187502 16 O -0.659569 17 O -0.572719 APT charges: 1 1 C -0.387690 2 C 0.368096 3 C -0.057794 4 C 0.227695 5 C -0.587336 6 C 0.005146 7 H 0.174688 8 H 0.204249 9 H 0.105458 10 C -0.411239 11 C -0.514759 12 H 0.174025 13 H 0.172484 14 H 0.210539 15 S 1.476268 16 O -0.775095 17 O -0.777540 18 H 0.186285 19 H 0.206534 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183441 2 C 0.473554 3 C -0.057794 4 C 0.227695 5 C -0.413312 6 C 0.177629 10 C -0.030016 11 C -0.117935 15 S 1.476268 16 O -0.775095 17 O -0.777540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6557 Y= 1.1136 Z= 0.5411 Tot= 3.8597 N-N= 3.512259923832D+02 E-N=-6.304216986840D+02 KE=-3.450293534211D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174865 -0.998967 2 O -1.113992 -0.984419 3 O -1.041028 -0.953608 4 O -1.010463 -0.991918 5 O -0.992854 -0.953054 6 O -0.904346 -0.877157 7 O -0.867330 -0.847397 8 O -0.801765 -0.733996 9 O -0.784285 -0.744203 10 O -0.712854 -0.711314 11 O -0.646211 -0.615956 12 O -0.640480 -0.560242 13 O -0.612983 -0.600417 14 O -0.600741 -0.537652 15 O -0.560656 -0.515118 16 O -0.549660 -0.451267 17 O -0.531211 -0.498869 18 O -0.525227 -0.499913 19 O -0.509949 -0.482487 20 O -0.484396 -0.402270 21 O -0.477752 -0.417266 22 O -0.474139 -0.393979 23 O -0.455973 -0.424283 24 O -0.436565 -0.417060 25 O -0.410829 -0.334217 26 O -0.400253 -0.294470 27 O -0.386278 -0.372235 28 O -0.366336 -0.359590 29 O -0.324341 -0.278139 30 V -0.011764 -0.278027 31 V -0.002846 -0.160249 32 V 0.013840 -0.209495 33 V 0.030738 -0.194106 34 V 0.046164 -0.141392 35 V 0.055583 -0.241845 36 V 0.111782 -0.209980 37 V 0.114562 -0.160643 38 V 0.126673 -0.216729 39 V 0.130983 -0.218836 40 V 0.135334 -0.214671 41 V 0.146391 -0.230456 42 V 0.184455 -0.243437 43 V 0.188385 -0.243525 44 V 0.194562 -0.178985 45 V 0.198107 -0.200323 46 V 0.202628 -0.147728 47 V 0.204984 -0.166154 48 V 0.205812 -0.227447 49 V 0.208995 -0.166549 50 V 0.211256 -0.218842 51 V 0.213822 -0.220602 52 V 0.215892 -0.261270 53 V 0.217671 -0.247178 54 V 0.226260 -0.246532 55 V 0.226805 -0.129202 56 V 0.231203 -0.117549 57 V 0.265772 -0.035408 Total kinetic energy from orbitals=-3.450293534211D+01 Exact polarizability: 118.140 7.062 107.593 5.887 8.026 57.163 Approx polarizability: 88.057 8.804 85.170 7.795 8.355 44.204 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 --- -1.1016 -0.8611 -0.1926 0.2928 0.3236 1.2103 Low frequencies --- 61.5174 114.6990 173.0699 Diagonal vibrational polarizability: 21.1079599 26.0474194 22.2863599 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 -- 61.5174 114.6990 173.0699 Red. masses -- 3.9453 6.6747 5.4277 Frc consts -- 0.0088 0.0517 0.0958 IR Inten -- 0.3079 3.4208 5.5089 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.09 0.09 0.13 -0.07 0.20 0.00 0.03 2 6 0.01 0.01 -0.09 0.03 0.06 -0.05 0.03 0.00 0.10 3 6 -0.03 -0.02 0.04 -0.02 0.00 -0.01 0.01 -0.03 0.10 4 6 0.01 -0.01 -0.05 -0.07 0.02 -0.03 -0.01 -0.02 0.09 5 6 -0.02 -0.02 0.03 -0.02 0.11 -0.15 -0.02 0.03 0.13 6 6 -0.03 -0.07 -0.02 0.03 0.16 -0.10 0.13 0.01 0.06 7 1 -0.13 -0.08 0.45 -0.06 -0.12 0.08 0.12 -0.03 -0.37 8 1 0.04 -0.09 -0.14 0.15 0.15 -0.05 0.35 -0.03 -0.03 9 1 0.03 0.02 -0.16 0.07 0.03 0.00 0.06 -0.01 0.12 10 6 -0.10 -0.06 0.30 -0.02 -0.08 0.06 0.10 -0.02 -0.21 11 6 0.09 0.01 -0.26 -0.22 -0.05 0.19 0.06 -0.01 -0.18 12 1 -0.06 -0.03 0.10 -0.04 0.14 -0.22 -0.06 0.03 0.14 13 1 -0.04 -0.11 0.00 0.03 0.21 -0.12 0.20 -0.01 0.03 14 1 0.11 0.03 -0.34 -0.28 -0.03 0.22 0.06 0.02 -0.28 15 16 0.03 0.05 0.04 0.11 -0.03 -0.02 -0.10 0.08 0.04 16 8 0.00 -0.02 0.10 -0.01 -0.31 0.26 -0.10 -0.25 -0.05 17 8 -0.02 0.10 -0.09 -0.06 0.10 -0.13 -0.15 0.12 -0.05 18 1 0.13 0.02 -0.36 -0.28 -0.13 0.36 0.11 -0.03 -0.30 19 1 -0.13 -0.07 0.38 0.03 -0.10 0.09 0.17 -0.02 -0.30 4 5 6 A A A Frequencies -- 217.0730 288.5098 300.3950 Red. masses -- 6.8204 8.0491 3.0532 Frc consts -- 0.1894 0.3947 0.1623 IR Inten -- 19.7605 10.7150 2.0094 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.04 -0.05 -0.07 0.00 0.06 0.08 -0.02 -0.05 2 6 -0.07 -0.04 0.06 -0.14 0.01 0.09 0.01 -0.01 -0.03 3 6 -0.04 0.00 0.07 -0.18 -0.08 0.10 0.04 0.01 -0.02 4 6 -0.01 -0.01 0.04 -0.02 -0.11 0.03 0.00 0.02 0.01 5 6 0.00 -0.02 -0.06 0.03 -0.04 -0.03 -0.03 0.03 0.04 6 6 0.23 -0.03 -0.11 0.08 -0.02 -0.02 0.06 -0.02 -0.03 7 1 0.04 0.17 -0.15 -0.06 0.16 -0.22 0.09 0.42 0.16 8 1 0.36 -0.04 -0.10 -0.13 0.01 0.10 0.20 -0.04 -0.10 9 1 -0.13 -0.03 0.10 -0.01 0.00 0.02 -0.04 0.00 -0.03 10 6 -0.03 0.10 -0.08 -0.16 0.06 -0.11 -0.04 0.25 0.04 11 6 0.06 0.03 -0.05 -0.12 -0.19 -0.07 -0.19 -0.11 -0.08 12 1 0.05 -0.02 -0.10 -0.08 -0.01 -0.03 -0.05 0.03 0.06 13 1 0.47 -0.04 -0.23 0.22 -0.03 -0.08 0.15 -0.06 -0.07 14 1 0.13 0.03 -0.12 -0.20 -0.11 -0.26 -0.41 -0.03 -0.10 15 16 -0.03 -0.13 -0.05 0.20 -0.03 0.06 -0.02 0.01 0.03 16 8 -0.11 0.29 0.34 0.29 0.11 -0.15 -0.01 -0.05 -0.02 17 8 -0.13 -0.05 -0.05 -0.23 0.23 0.03 0.12 -0.09 0.07 18 1 0.06 0.07 -0.04 -0.15 -0.35 0.01 -0.16 -0.34 -0.16 19 1 -0.09 0.13 -0.13 -0.23 0.10 -0.16 -0.27 0.33 -0.01 7 8 9 A A A Frequencies -- 349.0490 362.3012 394.3609 Red. masses -- 3.9294 4.6298 2.7055 Frc consts -- 0.2821 0.3581 0.2479 IR Inten -- 8.4820 12.1391 5.3257 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 2 6 0.10 -0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 3 6 0.11 -0.02 0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 4 6 0.07 0.00 0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 5 6 0.04 0.00 0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 6 6 -0.23 0.06 0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 7 1 0.18 0.23 0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 8 1 0.05 0.02 0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 9 1 0.09 -0.05 0.06 -0.20 0.10 0.00 0.09 -0.08 0.08 10 6 0.09 0.12 0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 11 6 -0.04 -0.08 -0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 12 1 0.14 -0.01 -0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 13 1 -0.63 0.12 0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 14 1 -0.16 -0.03 -0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 15 16 -0.01 -0.09 -0.03 0.02 -0.14 0.11 0.00 0.02 0.05 16 8 0.00 0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 17 8 -0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 18 1 -0.04 -0.22 -0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 19 1 -0.03 0.17 -0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 10 11 12 A A A Frequencies -- 445.7084 470.3626 529.7366 Red. masses -- 3.3163 3.8527 3.1595 Frc consts -- 0.3882 0.5022 0.5224 IR Inten -- 15.1715 4.3048 20.8846 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 2 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 3 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 4 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 5 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 6 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 7 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 8 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 9 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 10 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 11 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 12 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 13 1 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 14 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 15 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 16 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 17 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 18 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 19 1 0.08 0.12 -0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 13 14 15 A A A Frequencies -- 560.0000 609.5814 615.3935 Red. masses -- 2.6958 2.2211 1.6002 Frc consts -- 0.4981 0.4863 0.3571 IR Inten -- 8.0576 10.7206 7.2781 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.10 0.00 -0.02 -0.07 0.03 -0.03 0.06 2 6 -0.11 0.07 -0.03 -0.07 -0.09 0.00 0.03 0.04 0.03 3 6 -0.10 0.06 -0.01 0.04 -0.02 0.01 0.03 0.02 -0.10 4 6 0.16 -0.02 -0.03 0.05 -0.02 0.03 0.01 0.02 -0.10 5 6 0.15 0.02 0.01 0.03 0.12 -0.01 -0.01 -0.06 -0.01 6 6 -0.06 0.02 0.07 -0.09 0.03 -0.12 0.02 -0.02 0.04 7 1 -0.18 -0.19 -0.17 -0.05 -0.07 0.40 -0.15 -0.08 0.60 8 1 0.32 -0.04 -0.26 0.22 0.02 -0.06 0.06 -0.05 0.01 9 1 -0.19 0.08 0.00 0.00 -0.07 -0.11 0.07 0.03 0.02 10 6 -0.08 -0.05 -0.03 0.04 -0.01 0.01 0.00 0.01 0.01 11 6 0.05 -0.11 0.01 0.05 -0.04 0.01 -0.02 0.01 0.00 12 1 0.17 0.01 0.02 0.05 0.10 -0.01 -0.02 -0.06 0.00 13 1 -0.27 -0.02 0.17 -0.12 -0.02 -0.08 0.09 0.02 0.00 14 1 0.00 -0.01 -0.34 -0.13 -0.09 0.45 0.11 0.05 -0.29 15 16 -0.01 0.04 -0.01 -0.01 -0.03 -0.01 -0.02 -0.04 0.00 16 8 -0.03 0.00 0.03 -0.02 0.00 0.00 -0.02 0.00 -0.01 17 8 0.00 -0.06 0.08 -0.03 0.10 0.14 0.00 0.09 0.03 18 1 -0.10 -0.37 0.36 0.23 0.00 -0.44 -0.17 -0.03 0.39 19 1 0.08 -0.13 0.07 0.15 0.06 -0.38 0.11 0.10 -0.48 16 17 18 A A A Frequencies -- 629.4758 699.5314 752.7944 Red. masses -- 2.6775 3.4272 4.6446 Frc consts -- 0.6251 0.9881 1.5508 IR Inten -- 58.2887 41.8946 4.2521 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 2 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 3 6 -0.01 0.03 -0.01 0.09 -0.03 -0.11 -0.11 -0.07 0.35 4 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 5 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 6 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 0.00 0.05 7 1 -0.17 -0.13 0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 8 1 0.02 -0.02 0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 9 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 10 6 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 11 6 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 12 1 0.02 -0.06 -0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 13 1 -0.11 0.09 0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 14 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 15 16 0.04 0.12 0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 16 8 0.05 0.01 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 17 8 -0.12 -0.19 -0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 18 1 0.10 0.02 -0.32 -0.12 0.04 0.37 -0.03 0.07 0.06 19 1 0.17 0.06 -0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 19 20 21 A A A Frequencies -- 819.6493 841.1124 860.3221 Red. masses -- 2.2644 3.9858 1.9119 Frc consts -- 0.8963 1.6614 0.8338 IR Inten -- 11.3744 4.8992 7.3580 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.07 0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 2 6 0.08 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 3 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 4 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 5 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 6 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 7 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 8 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 9 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 10 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 11 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 12 1 0.07 0.07 0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 13 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 14 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 15 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 18 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 19 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 22 23 24 A A A Frequencies -- 930.1149 947.8000 965.3826 Red. masses -- 1.7854 1.5816 1.5879 Frc consts -- 0.9100 0.8371 0.8719 IR Inten -- 7.6594 4.3815 1.9364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 2 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 3 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 4 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 5 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 6 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 7 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 8 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 9 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 10 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 11 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 12 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 13 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 14 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 15 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 18 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 19 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 25 26 27 A A A Frequencies -- 1027.2280 1030.3129 1041.7808 Red. masses -- 3.5225 1.3596 1.3570 Frc consts -- 2.1900 0.8503 0.8677 IR Inten -- 105.0610 35.1323 108.4490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.02 0.00 0.01 0.00 0.01 -0.01 0.01 2 6 0.29 0.11 -0.15 0.01 0.00 0.00 -0.02 -0.01 -0.01 3 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 -0.01 0.00 0.05 4 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 0.01 5 6 0.02 0.07 -0.04 0.01 0.00 -0.01 -0.01 0.00 0.01 6 6 0.00 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 0.01 7 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 -0.15 -0.10 0.63 8 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 0.01 0.04 9 1 0.52 -0.07 0.03 0.02 0.00 0.00 -0.06 0.03 -0.11 10 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 0.04 0.02 -0.15 11 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 0.02 0.00 -0.04 12 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 0.03 0.02 -0.08 13 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 -0.01 0.04 0.01 14 1 -0.14 0.06 0.06 0.24 0.08 -0.60 -0.07 -0.03 0.19 15 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.18 -0.08 0.15 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 -0.01 -0.11 0.05 0.24 0.09 -0.61 -0.07 -0.03 0.19 19 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 -0.19 -0.10 0.62 28 29 30 A A A Frequencies -- 1069.4436 1076.8573 1086.2986 Red. masses -- 1.7455 4.1932 1.6172 Frc consts -- 1.1762 2.8649 1.1244 IR Inten -- 36.4144 179.3294 54.9137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 2 6 0.03 0.05 0.14 0.00 -0.04 -0.06 0.01 -0.01 -0.07 3 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 4 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 5 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 0.06 -0.05 -0.02 6 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 -0.02 0.03 -0.01 7 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 8 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 9 1 0.24 -0.19 0.70 -0.15 0.01 -0.05 0.00 0.06 -0.26 10 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 11 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 12 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 13 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 14 1 -0.02 -0.01 0.06 0.10 -0.08 0.10 0.05 -0.05 0.08 15 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 16 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 17 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 18 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 19 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 31 32 33 A A A Frequencies -- 1115.4274 1146.6127 1192.4405 Red. masses -- 1.7667 1.1695 1.2257 Frc consts -- 1.2951 0.9059 1.0269 IR Inten -- 89.0588 1.9923 3.2977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 2 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 3 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 4 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 5 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 6 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 8 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 -0.01 0.06 0.09 9 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.36 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 11 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 12 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 13 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 14 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 15 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 18 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 19 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 34 35 36 A A A Frequencies -- 1198.3031 1230.0092 1262.9761 Red. masses -- 1.9586 2.0930 1.8206 Frc consts -- 1.6570 1.8657 1.7110 IR Inten -- 21.0577 8.1381 42.6060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 2 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 3 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 4 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 5 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 6 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 7 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 8 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 9 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 10 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 11 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 12 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 13 1 0.01 0.03 -0.01 0.00 0.06 -0.02 0.02 0.53 -0.22 14 1 0.20 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 15 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 18 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 19 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 37 38 39 A A A Frequencies -- 1311.3049 1313.6399 1330.6858 Red. masses -- 2.1591 2.4618 1.2075 Frc consts -- 2.1874 2.5029 1.2598 IR Inten -- 13.8007 7.5223 18.7040 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.16 0.04 0.01 0.09 -0.01 0.00 -0.01 2 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 0.02 -0.01 0.01 3 6 0.03 -0.07 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 4 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 0.07 -0.01 0.02 5 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 -0.05 0.02 -0.04 6 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 0.01 -0.01 0.02 7 1 -0.16 -0.20 -0.09 0.39 0.47 0.18 0.24 0.33 0.12 8 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 0.01 0.02 0.02 9 1 -0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 10 6 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 11 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 0.02 -0.05 0.00 12 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 0.07 -0.05 0.06 13 1 -0.07 -0.62 0.14 0.00 -0.14 0.00 0.00 -0.04 0.02 14 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 15 16 -0.01 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 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.02 0.29 0.04 0.00 -0.25 -0.02 0.01 0.57 0.08 19 1 -0.16 0.05 -0.03 0.35 -0.13 0.07 0.39 -0.16 0.08 40 41 42 A A A Frequencies -- 1350.2003 1734.2941 1790.8010 Red. masses -- 1.4351 8.5860 9.7849 Frc consts -- 1.5414 15.2155 18.4885 IR Inten -- 48.4640 12.5776 9.0887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.17 0.52 0.21 0.00 0.01 0.00 2 6 0.01 0.02 0.01 -0.02 -0.04 0.00 -0.01 -0.01 -0.01 3 6 -0.01 -0.11 -0.02 -0.01 0.01 0.00 0.24 0.00 0.07 4 6 0.07 0.09 0.04 0.00 -0.02 0.00 -0.37 0.53 -0.08 5 6 -0.01 -0.03 0.00 0.01 0.05 0.01 0.05 -0.02 0.02 6 6 0.00 0.00 -0.01 -0.15 -0.55 -0.12 0.01 -0.02 0.00 7 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 8 1 0.00 0.01 0.00 -0.05 0.22 -0.22 0.00 0.01 -0.01 9 1 -0.15 0.06 -0.04 -0.07 0.09 -0.19 0.02 -0.03 -0.01 10 6 -0.07 0.00 -0.02 0.01 0.00 0.00 -0.20 -0.05 -0.06 11 6 -0.05 0.04 -0.01 0.00 0.01 0.00 0.28 -0.43 0.06 12 1 -0.16 0.06 -0.07 -0.07 0.08 -0.22 -0.10 0.04 -0.05 13 1 -0.01 -0.04 0.01 -0.11 -0.02 -0.30 0.00 0.02 0.00 14 1 0.47 -0.17 0.16 0.00 0.01 0.00 -0.10 -0.25 -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 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 18 1 -0.02 -0.37 -0.06 0.00 -0.01 0.00 0.26 0.01 0.10 19 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 43 44 45 A A A Frequencies -- 1804.9670 2706.3374 2719.9297 Red. masses -- 9.9167 1.0677 1.0705 Frc consts -- 19.0352 4.6075 4.6663 IR Inten -- 0.7793 56.5116 41.7457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 3 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 8 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 9 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 10 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 12 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 13 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 14 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -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 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 19 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 46 47 48 A A A Frequencies -- 2723.7948 2728.9414 2756.4414 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.0678 70.6318 107.4327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 7 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 9 1 -0.02 -0.09 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 10 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 12 1 -0.03 -0.09 -0.03 0.08 0.25 0.09 0.03 0.09 0.03 13 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 14 1 -0.03 -0.11 -0.03 0.17 0.59 0.14 0.00 -0.01 0.00 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 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 19 1 -0.22 -0.61 -0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 2773.3814 2781.2615 2789.7532 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8371 IR Inten -- 153.5469 176.5376 145.0805 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.04 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 0.05 -0.01 -0.45 0.39 -0.05 -0.25 0.21 -0.03 8 1 -0.08 0.76 -0.49 0.01 -0.06 0.04 0.01 -0.06 0.04 9 1 0.02 0.05 0.02 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 10 6 0.01 0.00 0.00 0.05 0.02 0.02 0.03 0.01 0.01 11 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.03 -0.05 0.01 12 1 -0.02 -0.06 -0.02 0.00 -0.01 0.00 0.01 0.04 0.01 13 1 -0.16 -0.09 -0.34 0.01 0.01 0.02 0.02 0.01 0.05 14 1 0.01 0.03 0.01 -0.11 -0.32 -0.09 0.21 0.58 0.16 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 -0.03 0.00 -0.01 0.29 0.00 0.12 -0.56 0.00 -0.22 19 1 -0.02 -0.07 -0.02 -0.17 -0.59 -0.15 -0.09 -0.31 -0.08 ------------------- - 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 -- 1083.836501841.443952089.17289 X 0.99940 -0.01032 0.03311 Y 0.01007 0.99992 0.00784 Z -0.03318 -0.00750 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07991 0.04704 0.04146 Rotational constants (GHZ): 1.66514 0.98007 0.86385 Zero-point vibrational energy 353086.0 (Joules/Mol) 84.38957 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.03 249.01 312.32 415.10 (Kelvin) 432.20 502.20 521.27 567.40 641.27 676.75 762.17 805.71 877.05 885.41 905.67 1006.47 1083.10 1179.29 1210.17 1237.81 1338.23 1363.67 1388.97 1477.95 1482.39 1498.89 1538.69 1549.36 1562.94 1604.85 1649.72 1715.65 1724.09 1769.71 1817.14 1886.67 1890.03 1914.56 1942.63 2495.26 2576.56 2596.94 3893.81 3913.37 3918.93 3926.33 3965.90 3990.27 4001.61 4013.83 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099697 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.395 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.318 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.188 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138887D-45 -45.857338 -105.590423 Total V=0 0.100132D+17 16.000575 36.842685 Vib (Bot) 0.221949D-59 -59.653747 -137.357828 Vib (Bot) 1 0.335622D+01 0.525850 1.210815 Vib (Bot) 2 0.178383D+01 0.251352 0.578760 Vib (Bot) 3 0.116324D+01 0.065671 0.151212 Vib (Bot) 4 0.912343D+00 -0.039842 -0.091739 Vib (Bot) 5 0.663369D+00 -0.178245 -0.410424 Vib (Bot) 6 0.632948D+00 -0.198632 -0.457367 Vib (Bot) 7 0.528904D+00 -0.276623 -0.636949 Vib (Bot) 8 0.505130D+00 -0.296597 -0.682939 Vib (Bot) 9 0.453820D+00 -0.343116 -0.790054 Vib (Bot) 10 0.386089D+00 -0.413313 -0.951687 Vib (Bot) 11 0.358495D+00 -0.445517 -1.025840 Vib (Bot) 12 0.301977D+00 -0.520026 -1.197405 Vib (Bot) 13 0.277540D+00 -0.556674 -1.281790 Vib (Bot) 14 0.242538D+00 -0.615221 -1.416598 Vib (Bot) 15 0.238792D+00 -0.621980 -1.432162 Vib (V=0) 0.160017D+03 2.204166 5.075279 Vib (V=0) 1 0.389326D+01 0.590313 1.359246 Vib (V=0) 2 0.235258D+01 0.371544 0.855511 Vib (V=0) 3 0.176615D+01 0.247028 0.568802 Vib (V=0) 4 0.154037D+01 0.187625 0.432023 Vib (V=0) 5 0.133070D+01 0.124079 0.285703 Vib (V=0) 6 0.130661D+01 0.116147 0.267438 Vib (V=0) 7 0.122783D+01 0.089139 0.205250 Vib (V=0) 8 0.121074D+01 0.083052 0.191235 Vib (V=0) 9 0.117524D+01 0.070128 0.161475 Vib (V=0) 10 0.113172D+01 0.053737 0.123735 Vib (V=0) 11 0.111524D+01 0.047368 0.109069 Vib (V=0) 12 0.108411D+01 0.035075 0.080764 Vib (V=0) 13 0.107186D+01 0.030140 0.069399 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730962D+06 5.863895 13.502117 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006111 -0.000000830 -0.000011050 2 6 0.000007380 -0.000003842 0.000008926 3 6 -0.000010394 0.000002687 -0.000001986 4 6 0.000003138 -0.000009655 -0.000001744 5 6 -0.000001132 0.000014853 0.000002502 6 6 0.000001308 -0.000003991 0.000003354 7 1 0.000000961 0.000000126 -0.000000727 8 1 0.000000203 -0.000000640 0.000003089 9 1 -0.000001667 -0.000001065 0.000000628 10 6 0.000004534 0.000002481 0.000000758 11 6 -0.000001609 0.000000615 0.000006860 12 1 -0.000001289 -0.000004943 -0.000003333 13 1 0.000002497 0.000002310 -0.000001348 14 1 0.000000198 0.000000216 -0.000002848 15 16 -0.000030201 -0.000002571 -0.000008107 16 8 0.000023035 -0.000007546 0.000008531 17 8 0.000008048 0.000011201 -0.000002456 18 1 0.000000589 0.000000812 -0.000001507 19 1 0.000000510 -0.000000218 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030201 RMS 0.000006994 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025537 RMS 0.000003207 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 --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05671 0.08165 0.08477 0.08556 Eigenvalues --- 0.08651 0.09525 0.09725 0.09957 0.10556 Eigenvalues --- 0.10639 0.10684 0.13682 0.14405 0.14870 Eigenvalues --- 0.15878 0.16367 0.19898 0.25076 0.25899 Eigenvalues --- 0.26171 0.26821 0.26903 0.27140 0.27829 Eigenvalues --- 0.28046 0.28223 0.30538 0.32660 0.34455 Eigenvalues --- 0.36092 0.43423 0.48664 0.64704 0.77176 Eigenvalues --- 0.78153 Angle between quadratic step and forces= 74.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014607 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84940 -0.00001 0.00000 -0.00003 -0.00003 2.84936 R2 2.53823 0.00000 0.00000 0.00001 0.00001 2.53823 R3 2.04075 0.00000 0.00000 0.00001 0.00001 2.04077 R4 2.89133 0.00000 0.00000 0.00002 0.00002 2.89135 R5 2.09382 0.00000 0.00000 0.00000 0.00000 2.09383 R6 2.73370 0.00001 0.00000 0.00003 0.00003 2.73373 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.51881 -0.00001 0.00000 -0.00001 -0.00001 2.51880 R9 2.84729 0.00000 0.00000 -0.00001 -0.00001 2.84728 R10 2.52444 0.00000 0.00000 0.00001 0.00001 2.52445 R11 2.82296 0.00000 0.00000 0.00001 0.00001 2.82298 R12 2.08748 -0.00001 0.00000 -0.00003 -0.00003 2.08746 R13 3.55444 0.00000 0.00000 0.00000 0.00000 3.55444 R14 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R15 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04052 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R19 2.75188 0.00003 0.00000 0.00006 0.00006 2.75194 R20 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 A1 2.00907 0.00000 0.00000 0.00002 0.00002 2.00909 A2 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A3 2.19471 0.00000 0.00000 -0.00004 -0.00004 2.19467 A4 1.89161 0.00000 0.00000 0.00004 0.00004 1.89165 A5 2.00654 0.00000 0.00000 0.00000 0.00000 2.00654 A6 1.90233 0.00000 0.00000 0.00002 0.00002 1.90235 A7 1.99795 0.00000 0.00000 -0.00001 -0.00001 1.99794 A8 1.85263 0.00000 0.00000 -0.00006 -0.00006 1.85256 A9 1.80286 0.00000 0.00000 0.00001 0.00001 1.80287 A10 1.95366 0.00000 0.00000 -0.00001 -0.00001 1.95365 A11 2.13655 0.00000 0.00000 0.00001 0.00001 2.13655 A12 2.19295 0.00000 0.00000 0.00001 0.00001 2.19296 A13 1.96575 0.00000 0.00000 0.00003 0.00003 1.96579 A14 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A15 2.13838 0.00000 0.00000 -0.00003 -0.00003 2.13835 A16 1.94066 0.00000 0.00000 -0.00002 -0.00002 1.94064 A17 1.98303 0.00000 0.00000 0.00001 0.00001 1.98305 A18 1.79834 0.00000 0.00000 0.00004 0.00004 1.79838 A19 1.97858 0.00000 0.00000 0.00002 0.00002 1.97860 A20 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A21 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A22 2.02699 0.00000 0.00000 -0.00001 -0.00001 2.02699 A23 2.18565 0.00000 0.00000 0.00003 0.00003 2.18568 A24 2.06985 0.00000 0.00000 -0.00002 -0.00002 2.06983 A25 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A26 2.15403 0.00000 0.00000 -0.00001 -0.00001 2.15403 A27 1.97219 0.00000 0.00000 0.00001 0.00001 1.97219 A28 2.15883 0.00000 0.00000 0.00001 0.00001 2.15884 A29 2.15425 0.00000 0.00000 0.00000 0.00000 2.15426 A30 1.97008 0.00000 0.00000 -0.00001 -0.00001 1.97007 A31 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A32 1.68747 0.00000 0.00000 0.00002 0.00002 1.68749 A33 1.94741 0.00000 0.00000 -0.00005 -0.00005 1.94737 A34 2.04354 0.00000 0.00000 -0.00001 -0.00001 2.04353 D1 -0.91318 0.00000 0.00000 0.00000 0.00000 -0.91319 D2 3.10956 0.00000 0.00000 -0.00002 -0.00002 3.10953 D3 1.09584 0.00000 0.00000 -0.00005 -0.00005 1.09579 D4 2.25711 0.00000 0.00000 0.00001 0.00001 2.25712 D5 -0.00334 0.00000 0.00000 -0.00001 -0.00001 -0.00335 D6 -2.01705 0.00000 0.00000 -0.00004 -0.00004 -2.01709 D7 -0.00173 0.00000 0.00000 0.00005 0.00005 -0.00167 D8 -3.10261 0.00000 0.00000 0.00009 0.00009 -3.10252 D9 3.10897 0.00000 0.00000 0.00004 0.00004 3.10901 D10 0.00808 0.00000 0.00000 0.00008 0.00008 0.00817 D11 0.94724 0.00000 0.00000 -0.00013 -0.00013 0.94712 D12 -2.18668 0.00000 0.00000 -0.00022 -0.00022 -2.18690 D13 -3.07072 0.00000 0.00000 -0.00010 -0.00010 -3.07082 D14 0.07855 0.00000 0.00000 -0.00020 -0.00020 0.07835 D15 -1.09401 0.00000 0.00000 -0.00013 -0.00013 -1.09414 D16 2.05525 0.00000 0.00000 -0.00023 -0.00022 2.05503 D17 -0.92499 0.00000 0.00000 0.00007 0.00007 -0.92492 D18 1.10907 0.00000 0.00000 0.00009 0.00009 1.10916 D19 -3.06627 0.00000 0.00000 0.00005 0.00005 -3.06622 D20 -0.10896 0.00000 0.00000 0.00017 0.00017 -0.10879 D21 3.02014 0.00000 0.00000 0.00020 0.00020 3.02035 D22 3.02467 0.00000 0.00000 0.00027 0.00027 3.02493 D23 -0.12942 0.00000 0.00000 0.00030 0.00030 -0.12912 D24 3.13178 0.00000 0.00000 0.00010 0.00010 3.13187 D25 -0.01060 0.00000 0.00000 0.00009 0.00009 -0.01050 D26 -0.00106 0.00000 0.00000 -0.00001 -0.00001 -0.00107 D27 3.13975 0.00000 0.00000 -0.00002 -0.00002 3.13974 D28 -0.78894 0.00000 0.00000 -0.00010 -0.00010 -0.78904 D29 -3.04616 0.00000 0.00000 -0.00011 -0.00011 -3.04627 D30 1.15248 0.00000 0.00000 -0.00015 -0.00015 1.15234 D31 2.36481 0.00000 0.00000 -0.00013 -0.00013 2.36468 D32 0.10760 0.00000 0.00000 -0.00015 -0.00015 0.10745 D33 -1.97695 0.00000 0.00000 -0.00018 -0.00018 -1.97713 D34 3.13564 0.00000 0.00000 0.00006 0.00006 3.13570 D35 0.00197 0.00000 0.00000 -0.00003 -0.00003 0.00194 D36 -0.01963 0.00000 0.00000 0.00009 0.00009 -0.01953 D37 3.12989 0.00000 0.00000 0.00001 0.00001 3.12989 D38 0.88462 0.00000 0.00000 -0.00003 -0.00003 0.88459 D39 -2.29484 0.00000 0.00000 -0.00006 -0.00006 -2.29490 D40 -3.13899 0.00000 0.00000 -0.00002 -0.00002 -3.13901 D41 -0.03527 0.00000 0.00000 -0.00005 -0.00005 -0.03532 D42 -1.04240 0.00000 0.00000 -0.00004 -0.00004 -1.04244 D43 2.06133 0.00000 0.00000 -0.00008 -0.00008 2.06125 D44 -3.02693 0.00000 0.00000 0.00013 0.00013 -3.02680 D45 -1.02099 0.00000 0.00000 0.00008 0.00008 -1.02091 D46 -0.99819 0.00000 0.00000 0.00010 0.00010 -0.99809 D47 1.00775 0.00000 0.00000 0.00005 0.00005 1.00780 D48 1.13302 0.00000 0.00000 0.00009 0.00009 1.13311 D49 3.13895 0.00000 0.00000 0.00004 0.00004 3.13900 D50 -0.06820 0.00000 0.00000 -0.00007 -0.00007 -0.06828 D51 1.86713 0.00000 0.00000 -0.00010 -0.00010 1.86703 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-3.707156D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.53 -DE/DX = 0.0 ! ! R5 R(2,9) 1.108 -DE/DX = 0.0 ! ! R6 R(2,17) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4938 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,15) 1.8809 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0814 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0798 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0808 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4562 -DE/DX = 0.0 ! ! R20 R(15,17) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1114 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.1178 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.7478 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3812 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.9665 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.9957 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.4741 -DE/DX = 0.0 ! ! A8 A(3,2,17) 106.1477 -DE/DX = 0.0 ! ! A9 A(9,2,17) 103.2961 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9364 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.4151 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.6468 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6293 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.8465 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5201 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1918 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.6195 -DE/DX = 0.0 ! ! A18 A(4,5,15) 103.0375 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.3643 -DE/DX = 0.0 ! ! A20 A(6,5,15) 104.3266 -DE/DX = 0.0 ! ! A21 A(12,5,15) 110.3825 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1382 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2285 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.5936 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5848 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.417 -DE/DX = 0.0 ! ! A27 A(7,10,19) 112.9981 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6919 -DE/DX = 0.0 ! ! A29 A(4,11,18) 123.4297 -DE/DX = 0.0 ! ! A30 A(14,11,18) 112.8771 -DE/DX = 0.0 ! ! A31 A(5,15,16) 106.6464 -DE/DX = 0.0 ! ! A32 A(5,15,17) 96.6847 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.5785 -DE/DX = 0.0 ! ! A34 A(2,17,15) 117.0862 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.3214 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 178.1644 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 62.7871 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 129.323 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -0.1911 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -115.5685 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0989 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -177.7667 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 178.131 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.4632 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.2731 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -125.2873 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -175.9392 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 4.5004 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -62.6822 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 117.7574 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -52.9978 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 63.5452 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) -175.6844 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -6.2427 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 173.0414 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 173.3006 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -7.4153 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 179.4375 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -0.6071 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -0.0607 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.8947 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -45.2029 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -174.5319 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) 66.0323 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 135.4938 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) 6.1648 -DE/DX = 0.0 ! ! D33 D(11,4,5,15) -113.271 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) 179.6591 -DE/DX = 0.0 ! ! D35 D(3,4,11,18) 0.1128 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -1.1244 -DE/DX = 0.0 ! ! D37 D(5,4,11,18) 179.3293 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.685 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -131.4847 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -179.851 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -2.0206 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) -59.725 -DE/DX = 0.0 ! ! D43 D(15,5,6,13) 118.1054 -DE/DX = 0.0 ! ! D44 D(4,5,15,16) -173.43 -DE/DX = 0.0 ! ! D45 D(4,5,15,17) -58.4986 -DE/DX = 0.0 ! ! D46 D(6,5,15,16) -57.1919 -DE/DX = 0.0 ! ! D47 D(6,5,15,17) 57.7396 -DE/DX = 0.0 ! ! D48 D(12,5,15,16) 64.9174 -DE/DX = 0.0 ! ! D49 D(12,5,15,17) 179.8489 -DE/DX = 0.0 ! ! D50 D(5,15,17,2) -3.9078 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:38:07 2018.