Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16084. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 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; ----------------------- Endo_product_01_opt_pm6 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.0559 0.40373 0. O -1.33342 -0.28605 -1.25495 O -1.44054 2.03008 -0.05096 C -6.1516 0.87471 -0.53807 C -5.11006 1.80306 -0.56129 C -3.86964 1.49444 0.01769 C -3.67681 0.23488 0.61641 C -4.72704 -0.69765 0.62915 C -5.95864 -0.37715 0.05755 H -2.85429 3.18753 -0.89798 H -7.11095 1.12121 -0.98913 H -5.26204 2.7716 -1.03662 C -2.78386 2.53017 -0.00598 C -2.35241 -0.10775 1.19515 H -4.57741 -1.67661 1.0807 H -6.76924 -1.10438 0.06947 H -2.81156 3.15355 0.91313 H -2.17928 0.42407 2.1493 H -2.25112 -1.18456 1.41634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 estimate D2E/DX2 ! ! R2 R(1,3) 1.672 estimate D2E/DX2 ! ! R3 R(1,14) 1.836 estimate D2E/DX2 ! ! R4 R(3,13) 1.4341 estimate D2E/DX2 ! ! R5 R(4,5) 1.3954 estimate D2E/DX2 ! ! R6 R(4,9) 1.3997 estimate D2E/DX2 ! ! R7 R(4,11) 1.0884 estimate D2E/DX2 ! ! R8 R(5,6) 1.4032 estimate D2E/DX2 ! ! R9 R(5,12) 1.0895 estimate D2E/DX2 ! ! R10 R(6,7) 1.4079 estimate D2E/DX2 ! ! R11 R(6,13) 1.5007 estimate D2E/DX2 ! ! R12 R(7,8) 1.4046 estimate D2E/DX2 ! ! R13 R(7,14) 1.4854 estimate D2E/DX2 ! ! R14 R(8,9) 1.3951 estimate D2E/DX2 ! ! R15 R(8,15) 1.0884 estimate D2E/DX2 ! ! R16 R(9,16) 1.0891 estimate D2E/DX2 ! ! R17 R(10,13) 1.1103 estimate D2E/DX2 ! ! R18 R(13,17) 1.1109 estimate D2E/DX2 ! ! R19 R(14,18) 1.106 estimate D2E/DX2 ! ! R20 R(14,19) 1.1039 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.9533 estimate D2E/DX2 ! ! A2 A(2,1,14) 107.0948 estimate D2E/DX2 ! ! A3 A(3,1,14) 97.3754 estimate D2E/DX2 ! ! A4 A(1,3,13) 123.6226 estimate D2E/DX2 ! ! A5 A(5,4,9) 119.9471 estimate D2E/DX2 ! ! A6 A(5,4,11) 120.0227 estimate D2E/DX2 ! ! A7 A(9,4,11) 120.0287 estimate D2E/DX2 ! ! A8 A(4,5,6) 120.4382 estimate D2E/DX2 ! ! A9 A(4,5,12) 119.6398 estimate D2E/DX2 ! ! A10 A(6,5,12) 119.9214 estimate D2E/DX2 ! ! A11 A(5,6,7) 119.5575 estimate D2E/DX2 ! ! A12 A(5,6,13) 118.7674 estimate D2E/DX2 ! ! A13 A(7,6,13) 121.6714 estimate D2E/DX2 ! ! A14 A(6,7,8) 119.6982 estimate D2E/DX2 ! ! A15 A(6,7,14) 119.6156 estimate D2E/DX2 ! ! A16 A(8,7,14) 120.6647 estimate D2E/DX2 ! ! A17 A(7,8,9) 120.2558 estimate D2E/DX2 ! ! A18 A(7,8,15) 119.8766 estimate D2E/DX2 ! ! A19 A(9,8,15) 119.8663 estimate D2E/DX2 ! ! A20 A(4,9,8) 120.1009 estimate D2E/DX2 ! ! A21 A(4,9,16) 119.9521 estimate D2E/DX2 ! ! A22 A(8,9,16) 119.946 estimate D2E/DX2 ! ! A23 A(3,13,6) 115.9469 estimate D2E/DX2 ! ! A24 A(3,13,10) 103.9268 estimate D2E/DX2 ! ! A25 A(3,13,17) 104.1811 estimate D2E/DX2 ! ! A26 A(6,13,10) 112.0476 estimate D2E/DX2 ! ! A27 A(6,13,17) 110.8662 estimate D2E/DX2 ! ! A28 A(10,13,17) 109.3212 estimate D2E/DX2 ! ! A29 A(1,14,7) 108.1638 estimate D2E/DX2 ! ! A30 A(1,14,18) 108.4868 estimate D2E/DX2 ! ! A31 A(1,14,19) 109.7164 estimate D2E/DX2 ! ! A32 A(7,14,18) 111.3947 estimate D2E/DX2 ! ! A33 A(7,14,19) 112.6357 estimate D2E/DX2 ! ! A34 A(18,14,19) 106.3687 estimate D2E/DX2 ! ! D1 D(2,1,3,13) 74.7048 estimate D2E/DX2 ! ! D2 D(14,1,3,13) -37.4253 estimate D2E/DX2 ! ! D3 D(2,1,14,7) -57.5422 estimate D2E/DX2 ! ! D4 D(2,1,14,18) -178.5064 estimate D2E/DX2 ! ! D5 D(2,1,14,19) 65.678 estimate D2E/DX2 ! ! D6 D(3,1,14,7) 59.2797 estimate D2E/DX2 ! ! D7 D(3,1,14,18) -61.6845 estimate D2E/DX2 ! ! D8 D(3,1,14,19) -177.5001 estimate D2E/DX2 ! ! D9 D(1,3,13,6) -3.1657 estimate D2E/DX2 ! ! D10 D(1,3,13,10) -126.5848 estimate D2E/DX2 ! ! D11 D(1,3,13,17) 118.9425 estimate D2E/DX2 ! ! D12 D(9,4,5,6) -0.4465 estimate D2E/DX2 ! ! D13 D(9,4,5,12) 179.2809 estimate D2E/DX2 ! ! D14 D(11,4,5,6) 179.9961 estimate D2E/DX2 ! ! D15 D(11,4,5,12) -0.2765 estimate D2E/DX2 ! ! D16 D(5,4,9,8) 0.0625 estimate D2E/DX2 ! ! D17 D(5,4,9,16) -179.5674 estimate D2E/DX2 ! ! D18 D(11,4,9,8) 179.6198 estimate D2E/DX2 ! ! D19 D(11,4,9,16) -0.01 estimate D2E/DX2 ! ! D20 D(4,5,6,7) 0.4483 estimate D2E/DX2 ! ! D21 D(4,5,6,13) -178.8719 estimate D2E/DX2 ! ! D22 D(12,5,6,7) -179.2783 estimate D2E/DX2 ! ! D23 D(12,5,6,13) 1.4015 estimate D2E/DX2 ! ! D24 D(5,6,7,8) -0.0692 estimate D2E/DX2 ! ! D25 D(5,6,7,14) 178.2563 estimate D2E/DX2 ! ! D26 D(13,6,7,8) 179.2306 estimate D2E/DX2 ! ! D27 D(13,6,7,14) -2.4439 estimate D2E/DX2 ! ! D28 D(5,6,13,3) -149.7939 estimate D2E/DX2 ! ! D29 D(5,6,13,10) -30.7261 estimate D2E/DX2 ! ! D30 D(5,6,13,17) 91.7129 estimate D2E/DX2 ! ! D31 D(7,6,13,3) 30.901 estimate D2E/DX2 ! ! D32 D(7,6,13,10) 149.9688 estimate D2E/DX2 ! ! D33 D(7,6,13,17) -87.5922 estimate D2E/DX2 ! ! D34 D(6,7,8,9) -0.3116 estimate D2E/DX2 ! ! D35 D(6,7,8,15) 179.2721 estimate D2E/DX2 ! ! D36 D(14,7,8,9) -178.6191 estimate D2E/DX2 ! ! D37 D(14,7,8,15) 0.9645 estimate D2E/DX2 ! ! D38 D(6,7,14,1) -45.0694 estimate D2E/DX2 ! ! D39 D(6,7,14,18) 74.0712 estimate D2E/DX2 ! ! D40 D(6,7,14,19) -166.5022 estimate D2E/DX2 ! ! D41 D(8,7,14,1) 133.2396 estimate D2E/DX2 ! ! D42 D(8,7,14,18) -107.6199 estimate D2E/DX2 ! ! D43 D(8,7,14,19) 11.8067 estimate D2E/DX2 ! ! D44 D(7,8,9,4) 0.3164 estimate D2E/DX2 ! ! D45 D(7,8,9,16) 179.9462 estimate D2E/DX2 ! ! D46 D(15,8,9,4) -179.2673 estimate D2E/DX2 ! ! D47 D(15,8,9,16) 0.3626 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.055901 0.403727 0.000000 2 8 0 -1.333422 -0.286047 -1.254950 3 8 0 -1.440536 2.030082 -0.050962 4 6 0 -6.151604 0.874707 -0.538070 5 6 0 -5.110061 1.803060 -0.561287 6 6 0 -3.869640 1.494437 0.017687 7 6 0 -3.676809 0.234879 0.616406 8 6 0 -4.727043 -0.697651 0.629150 9 6 0 -5.958641 -0.377152 0.057546 10 1 0 -2.854293 3.187532 -0.897980 11 1 0 -7.110949 1.121205 -0.989127 12 1 0 -5.262039 2.771603 -1.036617 13 6 0 -2.783856 2.530166 -0.005975 14 6 0 -2.352410 -0.107750 1.195152 15 1 0 -4.577409 -1.676611 1.080698 16 1 0 -6.769240 -1.104382 0.069475 17 1 0 -2.811557 3.153550 0.913131 18 1 0 -2.179282 0.424067 2.149296 19 1 0 -2.251120 -1.184558 1.416340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458666 0.000000 3 O 1.671997 2.612568 0.000000 4 C 5.145633 5.007609 4.875072 0.000000 5 C 4.325436 4.371331 3.711790 1.395417 0.000000 6 C 3.017795 3.349945 2.488408 2.429052 1.403248 7 C 2.697708 3.043814 2.944326 2.804782 2.429067 8 C 3.884089 3.903321 4.324837 2.421588 2.795961 9 C 4.964871 4.808700 5.120530 1.399694 2.419993 10 H 3.433680 3.808704 2.013912 4.043631 2.668073 11 H 6.177116 5.952381 5.818917 1.088373 2.156740 12 H 4.936903 4.983064 4.015627 2.153622 1.089546 13 C 2.740001 3.405106 1.434091 3.790171 2.499657 14 C 1.836010 2.659535 2.637166 4.289890 3.786940 15 H 4.230454 4.232301 4.986001 3.407011 3.884320 16 H 5.909438 5.654369 6.183402 2.160412 3.406458 17 H 3.387870 4.326232 2.017760 4.295931 3.046450 18 H 2.425257 3.578914 2.822440 4.817090 4.223547 19 H 2.440741 2.963997 3.625456 4.824320 4.583712 6 7 8 9 10 6 C 0.000000 7 C 1.407883 0.000000 8 C 2.431929 1.404552 0.000000 9 C 2.805060 2.427687 1.395093 0.000000 10 H 2.176223 3.418780 4.575365 4.822549 0.000000 11 H 3.414537 3.893151 3.407355 2.160651 4.732561 12 H 2.163674 3.417661 3.885450 3.405452 2.447337 13 C 1.500740 2.540289 3.820754 4.305322 1.110299 14 C 2.501083 1.485387 2.511419 3.790993 3.935984 15 H 3.418549 2.163433 1.088416 2.154817 5.526679 16 H 3.894127 3.414071 2.156208 1.089071 5.889253 17 H 2.161947 3.058651 4.310624 4.806457 1.811934 18 H 2.923484 2.151309 3.171779 4.393282 4.168725 19 H 3.428243 2.165014 2.643283 4.030377 4.983479 11 12 13 14 15 11 H 0.000000 12 H 2.478817 0.000000 13 C 4.655695 2.694793 0.000000 14 C 5.378206 4.662339 2.930435 0.000000 15 H 4.304738 4.973766 4.700496 2.724894 0.000000 16 H 2.488100 4.303295 5.394341 4.665706 2.480754 17 H 5.121893 3.154721 1.110915 3.305515 5.145559 18 H 5.887023 5.016409 3.073492 1.105980 3.362405 19 H 5.892432 5.543811 4.013223 1.103947 2.401332 16 17 18 19 16 H 0.000000 17 H 5.874096 0.000000 18 H 5.265884 3.062345 0.000000 19 H 4.715282 4.403009 1.769197 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 16 0 -2.114348 -0.397401 0.110551 2 8 0 -1.795222 -0.763406 1.486016 3 8 0 -1.818507 1.214542 -0.220645 4 6 0 2.950125 0.449704 0.443811 5 6 0 1.859748 1.302821 0.269286 6 6 0 0.635859 0.804724 -0.203048 7 6 0 0.509626 -0.567315 -0.492373 8 6 0 1.608945 -1.421621 -0.306834 9 6 0 2.823352 -0.914146 0.155736 10 1 0 -0.466715 2.608259 0.314192 11 1 0 3.896271 0.843276 0.810505 12 1 0 1.960564 2.361499 0.506241 13 6 0 -0.504528 1.759966 -0.401164 14 6 0 -0.796267 -1.102772 -0.955304 15 1 0 1.511122 -2.484808 -0.518289 16 1 0 3.672235 -1.581271 0.298626 17 1 0 -0.514066 2.154893 -1.439467 18 1 0 -1.001485 -0.815356 -2.003384 19 1 0 -0.839670 -2.205327 -0.920862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9722134 0.7882040 0.6594074 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -3.995539159061 -0.750979198266 0.208911322015 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 O2 Shell 2 SP 6 bf 10 - 13 -3.392478741623 -1.442628602622 2.808163511879 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 O3 Shell 3 SP 6 bf 14 - 17 -3.436480693726 2.295151701311 -0.416958804875 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 C4 Shell 4 SP 6 bf 18 - 21 5.574927592249 0.849816852962 0.838682098118 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 22 - 25 3.514414456743 2.461975094854 0.508875846892 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 26 - 29 1.201599678781 1.520707381773 -0.383706052776 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 C7 Shell 7 SP 6 bf 30 - 33 0.963053156527 -1.072070430621 -0.930450742200 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 3.040465499816 -2.686474045193 -0.579831925367 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 C9 Shell 9 SP 6 bf 38 - 41 5.335361382878 -1.727485170471 0.294297751122 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 H10 Shell 10 S 6 bf 42 - 42 -0.881963029890 4.928894673937 0.593736823046 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 H11 Shell 11 S 6 bf 43 - 43 7.362885039320 1.593561330507 1.531632912090 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 H12 Shell 12 S 6 bf 44 - 44 3.704929913776 4.462585511811 0.956657748703 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 C13 Shell 13 SP 6 bf 45 - 48 -0.953419967662 3.325853988491 -0.758090417566 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 49 - 52 -1.504727070190 -2.083936755088 -1.805263416974 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 53 - 53 2.855606062838 -4.695605694657 -0.979424063316 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 54 - 54 6.939517995851 -2.988168596994 0.564321605070 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 H17 Shell 17 S 6 bf 55 - 55 -0.971443838881 4.072157120738 -2.720198838944 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 H18 Shell 18 S 6 bf 56 - 56 -1.892531965544 -1.540798819099 -3.785846383043 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.586746524552 -4.167464643737 -1.740177459365 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5248766077 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) = -0.772095611171E-01 A.U. after 22 cycles NFock= 21 Conv=0.44D-08 -V/T= 0.9978 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16067 -1.10341 -1.06676 -0.99941 -0.98195 Alpha occ. eigenvalues -- -0.92029 -0.86490 -0.80824 -0.78448 -0.70462 Alpha occ. eigenvalues -- -0.64918 -0.61402 -0.60557 -0.57993 -0.56729 Alpha occ. eigenvalues -- -0.54738 -0.52823 -0.52640 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47703 -0.46812 -0.44766 -0.43998 -0.40670 Alpha occ. eigenvalues -- -0.39821 -0.35930 -0.35157 -0.32351 Alpha virt. eigenvalues -- 0.00064 0.00461 0.01188 0.03006 0.05316 Alpha virt. eigenvalues -- 0.09013 0.11520 0.12388 0.13863 0.16082 Alpha virt. eigenvalues -- 0.16984 0.17444 0.17880 0.18105 0.18815 Alpha virt. eigenvalues -- 0.19315 0.20040 0.20236 0.20958 0.21106 Alpha virt. eigenvalues -- 0.21653 0.22072 0.22262 0.22380 0.22716 Alpha virt. eigenvalues -- 0.23755 0.24178 0.27441 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16067 -1.10341 -1.06676 -0.99941 -0.98195 1 1 S 1S 0.57336 -0.16805 -0.05327 0.02678 0.08318 2 1PX 0.18070 -0.00704 0.02514 0.06856 -0.01274 3 1PY 0.00911 0.03245 0.17714 -0.04982 0.14039 4 1PZ 0.17270 -0.12608 -0.18212 -0.16505 -0.05014 5 1D 0 0.04642 -0.02790 -0.04166 -0.02209 -0.01826 6 1D+1 0.00803 -0.01166 -0.01761 -0.02250 -0.00242 7 1D-1 -0.03034 0.01489 0.01050 0.01859 -0.00607 8 1D+2 -0.01173 0.00534 -0.01144 0.00941 -0.02366 9 1D-2 -0.00446 0.00421 0.01567 -0.00948 0.00719 10 2 O 1S 0.47860 -0.25646 -0.33157 -0.23487 -0.09917 11 1PX -0.03300 0.02942 0.03623 0.03365 0.00039 12 1PY 0.07713 -0.02919 -0.00913 -0.03136 0.01709 13 1PZ -0.26287 0.10961 0.11412 0.04300 0.01593 14 3 O 1S 0.28694 0.04853 0.62534 -0.16947 0.43337 15 1PX 0.06869 0.05960 0.19134 -0.05580 -0.05897 16 1PY -0.12476 0.03428 -0.00010 -0.05016 -0.09655 17 1PZ 0.03417 -0.02238 -0.02798 -0.01730 0.01978 18 4 C 1S 0.03569 0.31763 -0.18369 -0.29495 0.18325 19 1PX -0.02042 -0.11105 0.03786 0.04992 0.04409 20 1PY -0.00579 -0.04050 0.03611 -0.03476 -0.14205 21 1PZ -0.00691 -0.04200 0.01864 0.00900 -0.01202 22 5 C 1S 0.05695 0.34193 -0.09874 -0.30890 -0.19479 23 1PX -0.02431 -0.02688 -0.05753 -0.04192 0.16315 24 1PY -0.02304 -0.11708 0.05833 0.02389 -0.04636 25 1PZ -0.00957 -0.03180 -0.00506 -0.00845 0.04527 26 6 C 1S 0.15493 0.37775 0.06865 -0.05819 -0.39538 27 1PX -0.04280 0.07686 -0.13689 -0.08759 0.02974 28 1PY -0.03898 -0.05912 0.06438 -0.17612 -0.08988 29 1PZ -0.00761 0.00820 -0.02399 -0.06265 0.00667 30 7 C 1S 0.19452 0.34947 -0.04193 0.38884 -0.09645 31 1PX -0.05639 0.10107 -0.08503 -0.08823 0.08689 32 1PY 0.01969 0.05667 0.04994 -0.11836 -0.14869 33 1PZ 0.00798 0.03379 -0.01975 -0.05004 0.00398 34 8 C 1S 0.07675 0.32276 -0.16552 0.21085 0.25474 35 1PX -0.03218 0.00436 -0.03372 -0.14498 0.12135 36 1PY 0.03037 0.12369 -0.04268 0.00397 0.00506 37 1PZ -0.00084 0.02148 -0.01826 -0.04449 0.03823 38 9 C 1S 0.03875 0.31519 -0.19870 -0.10282 0.37635 39 1PX -0.02192 -0.09696 0.04171 -0.05712 -0.03206 40 1PY 0.00955 0.07474 -0.03673 -0.10399 0.00190 41 1PZ -0.00437 -0.01678 0.00617 -0.03640 -0.00975 42 10 H 1S 0.04204 0.06498 0.13051 -0.08946 -0.12506 43 11 H 1S 0.00740 0.09038 -0.05958 -0.11850 0.07481 44 12 H 1S 0.01624 0.10326 -0.01915 -0.13360 -0.10095 45 13 C 1S 0.13863 0.17070 0.36051 -0.16180 -0.27349 46 1PX -0.03395 0.04577 -0.14939 0.02087 -0.20570 47 1PY -0.07558 -0.04646 -0.08126 -0.02194 -0.00210 48 1PZ 0.01619 0.00656 0.01609 -0.02695 0.00387 49 14 C 1S 0.23709 0.08121 0.02983 0.44599 -0.06279 50 1PX -0.02371 0.08405 -0.00730 0.09480 -0.03080 51 1PY 0.05885 0.02479 0.04047 0.01504 -0.02361 52 1PZ 0.07845 -0.00231 -0.01665 0.01393 -0.00404 53 15 H 1S 0.02610 0.09295 -0.05316 0.10820 0.10429 54 16 H 1S 0.00833 0.08976 -0.06512 -0.03926 0.15806 55 17 H 1S 0.04513 0.06679 0.13805 -0.06172 -0.12122 56 18 H 1S 0.08258 0.03726 0.02914 0.18721 -0.02687 57 19 H 1S 0.08332 0.02785 -0.00784 0.19465 -0.01537 6 7 8 9 10 O O O O O Eigenvalues -- -0.92029 -0.86490 -0.80824 -0.78448 -0.70462 1 1 S 1S -0.22252 0.00806 0.35005 0.15184 -0.29716 2 1PX -0.05609 0.07149 0.02062 -0.00510 0.00108 3 1PY -0.06094 -0.17859 0.09497 -0.02697 -0.02842 4 1PZ 0.18548 -0.07085 -0.11447 -0.05803 -0.01110 5 1D 0 0.02963 0.01204 -0.02341 -0.00320 0.00672 6 1D+1 0.02318 -0.01485 -0.01149 -0.00597 -0.00561 7 1D-1 -0.01074 0.01951 0.00231 0.00735 0.00313 8 1D+2 0.01407 0.02817 -0.01680 -0.00667 -0.00350 9 1D-2 0.00422 -0.01287 0.00616 -0.00657 -0.00744 10 2 O 1S 0.29131 -0.02815 -0.32213 -0.11938 0.30774 11 1PX -0.02086 0.01789 -0.00582 -0.01220 0.03205 12 1PY 0.00049 -0.04208 0.04361 -0.00282 -0.06215 13 1PZ -0.00104 -0.01524 -0.08308 -0.04583 0.17362 14 3 O 1S -0.04040 -0.24077 -0.19222 -0.00983 0.20682 15 1PX 0.14979 0.16728 -0.10759 -0.03667 -0.05957 16 1PY 0.20110 0.15137 -0.28469 -0.01877 0.09289 17 1PZ -0.02209 -0.06614 0.04775 0.01345 -0.01947 18 4 C 1S -0.28307 0.24986 -0.17776 -0.18814 -0.20468 19 1PX 0.04495 0.12296 0.02673 -0.12726 -0.08330 20 1PY -0.14709 -0.11992 -0.20105 0.17254 -0.14026 21 1PZ -0.01334 0.01476 -0.02877 -0.00644 -0.05253 22 5 C 1S -0.30954 -0.13735 -0.13261 0.31339 0.11183 23 1PX -0.11890 0.12407 -0.21327 -0.04146 -0.23507 24 1PY 0.02668 0.02519 -0.00368 0.18036 0.01850 25 1PZ -0.03187 0.04047 -0.06721 0.02101 -0.07044 26 6 C 1S 0.02625 -0.18283 0.23769 -0.13988 0.16363 27 1PX -0.12865 -0.17082 -0.06512 0.14605 0.15107 28 1PY 0.00839 0.14579 0.07423 0.30328 0.05248 29 1PZ -0.04357 -0.03739 -0.00945 0.10264 0.05275 30 7 C 1S 0.07491 -0.19302 -0.16126 -0.25307 -0.12626 31 1PX 0.15109 -0.19077 0.00123 0.08271 -0.11633 32 1PY -0.03986 -0.07820 0.20597 -0.26096 0.12341 33 1PZ 0.03219 -0.07524 0.05507 -0.01385 -0.05464 34 8 C 1S 0.34565 -0.12302 -0.03925 0.32050 -0.14925 35 1PX 0.05210 0.13251 0.23159 0.06166 0.21541 36 1PY -0.00058 -0.06398 0.00268 -0.18305 -0.01262 37 1PZ 0.01351 0.02905 0.07558 -0.01226 0.05115 38 9 C 1S 0.17010 0.27173 0.26258 -0.05537 0.20892 39 1PX -0.10189 0.13744 0.02778 -0.15721 0.07407 40 1PY -0.15994 0.06592 -0.10310 -0.21822 -0.12492 41 1PZ -0.06097 0.05362 -0.00960 -0.08696 -0.00472 42 10 H 1S 0.13761 0.16282 -0.01136 0.10594 -0.12047 43 11 H 1S -0.13793 0.15186 -0.11400 -0.11385 -0.18171 44 12 H 1S -0.13463 -0.03357 -0.08269 0.24650 0.03867 45 13 C 1S 0.29776 0.32524 0.02545 0.07275 -0.19840 46 1PX -0.03512 -0.01380 0.24020 0.03426 -0.01506 47 1PY 0.03594 0.08815 -0.06863 0.12860 -0.10324 48 1PZ -0.00681 -0.03948 0.00168 0.02831 0.04933 49 14 C 1S -0.26059 0.32764 -0.12666 0.09275 0.24587 50 1PX 0.08941 -0.08037 -0.17920 -0.12730 -0.02551 51 1PY -0.02491 -0.04393 0.10276 -0.13029 -0.09306 52 1PZ 0.00389 -0.04208 0.05284 -0.02625 -0.19549 53 15 H 1S 0.15222 -0.02695 -0.04103 0.24963 -0.07709 54 16 H 1S 0.08235 0.16469 0.16605 -0.02451 0.17948 55 17 H 1S 0.13890 0.18001 -0.00241 0.04491 -0.14355 56 18 H 1S -0.12996 0.17215 -0.05207 0.05151 0.21436 57 19 H 1S -0.10146 0.17179 -0.11245 0.12370 0.16663 11 12 13 14 15 O O O O O Eigenvalues -- -0.64918 -0.61402 -0.60557 -0.57993 -0.56729 1 1 S 1S -0.14046 -0.01170 0.02131 -0.07928 -0.06568 2 1PX -0.03516 0.17935 0.01287 0.08765 0.08614 3 1PY 0.26574 -0.19158 -0.06886 0.01412 0.22378 4 1PZ 0.05223 -0.02046 0.13563 -0.03930 0.02113 5 1D 0 -0.02365 0.00554 -0.00620 -0.02117 -0.01812 6 1D+1 0.00770 -0.00417 0.01552 -0.00475 -0.00159 7 1D-1 -0.01158 0.00566 0.01961 0.02171 0.03067 8 1D+2 -0.03058 0.04243 0.00768 -0.01111 -0.00154 9 1D-2 0.01940 -0.00184 -0.01069 0.01364 0.02279 10 2 O 1S 0.15101 -0.08013 -0.18408 0.08073 0.07069 11 1PX 0.01720 0.08874 -0.01819 0.08555 0.08724 12 1PY 0.08371 -0.06959 0.02760 -0.01751 0.15120 13 1PZ 0.15832 -0.10440 -0.16143 0.10370 0.14061 14 3 O 1S 0.01760 -0.08739 0.04448 -0.05770 -0.12705 15 1PX -0.16908 0.37094 0.02370 0.22155 0.08377 16 1PY -0.26661 0.14065 0.18248 -0.10724 -0.15093 17 1PZ 0.10890 -0.07134 0.29478 0.16657 0.28234 18 4 C 1S 0.07068 -0.06358 -0.04037 0.15694 -0.04756 19 1PX 0.28183 -0.00389 0.09838 0.02899 -0.26683 20 1PY 0.09114 0.20530 -0.17918 0.03647 0.00419 21 1PZ 0.09966 0.06055 0.04072 0.05110 -0.05683 22 5 C 1S -0.00094 0.12161 0.00720 -0.13426 0.03512 23 1PX 0.01976 0.13007 -0.21917 -0.02389 0.20443 24 1PY 0.24664 0.14393 0.06623 -0.25649 0.05580 25 1PZ 0.04394 0.11201 0.03039 0.01183 0.12421 26 6 C 1S 0.06490 0.00216 0.01746 0.16323 -0.19107 27 1PX -0.20321 -0.11462 0.07708 -0.15237 -0.15233 28 1PY 0.14768 -0.17587 0.05837 0.09798 -0.03167 29 1PZ -0.05713 0.03226 0.22034 0.10858 0.04567 30 7 C 1S 0.07890 0.03185 0.09497 -0.20780 0.04378 31 1PX -0.16263 -0.18172 -0.04131 0.06418 -0.13268 32 1PY -0.08489 0.15898 -0.16544 0.03851 -0.02810 33 1PZ -0.10258 0.07629 0.10416 0.10092 -0.04497 34 8 C 1S 0.05150 0.00941 -0.09738 0.13777 -0.03243 35 1PX -0.07158 0.15472 -0.18474 0.02293 0.17082 36 1PY -0.23883 -0.15520 0.04427 -0.19421 0.21855 37 1PZ -0.07873 0.06576 0.01973 0.01293 0.09270 38 9 C 1S 0.01630 0.04384 0.06563 -0.14781 0.07934 39 1PX 0.22490 0.03868 0.20285 -0.18106 -0.23927 40 1PY -0.13187 -0.28152 0.05841 0.11941 0.02027 41 1PZ 0.03988 -0.01502 0.11108 -0.00602 -0.06178 42 10 H 1S -0.01746 -0.16298 0.21617 -0.02896 0.21926 43 11 H 1S 0.23488 0.02923 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0.03833 -0.00618 0.08027 -0.00389 0.00139 8 1D+2 0.23008 0.07937 0.07929 -0.06374 -0.09187 9 1D-2 -0.01548 -0.03308 -0.03533 0.01726 -0.03911 10 2 O 1S 0.02030 0.00714 -0.00537 -0.00825 0.00028 11 1PX 0.00213 -0.00163 -0.00505 -0.00054 0.00484 12 1PY -0.10837 -0.00523 -0.06806 0.00492 0.00538 13 1PZ -0.04922 -0.01549 0.00562 0.01921 -0.00147 14 3 O 1S 0.09783 0.01661 0.04304 -0.01400 -0.02223 15 1PX 0.44186 -0.02327 0.11173 -0.08096 -0.00992 16 1PY 0.20375 0.04947 0.12123 0.00356 -0.03221 17 1PZ -0.05959 -0.00860 -0.04273 -0.00719 -0.00552 18 4 C 1S 0.02340 -0.07576 -0.01430 -0.07100 0.01240 19 1PX -0.04279 0.12501 0.04876 0.02516 0.18552 20 1PY 0.05127 -0.07837 -0.17504 0.17159 0.00389 21 1PZ 0.05892 0.02917 -0.01413 0.02918 0.05690 22 5 C 1S -0.09479 -0.03754 0.08000 0.02612 -0.01918 23 1PX 0.11573 0.21661 -0.01747 0.02919 0.29348 24 1PY 0.09219 -0.02607 -0.12205 0.14137 0.06079 25 1PZ -0.03538 0.05478 -0.03717 0.05460 0.10513 26 6 C 1S 0.07230 -0.14375 -0.15902 -0.33740 0.24725 27 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1D+2 0.04685 -0.00036 -0.00599 0.03692 0.05978 9 1D-2 -0.03871 0.01530 -0.06638 -0.04173 0.00824 10 2 O 1S 0.00292 -0.00283 0.00535 0.00850 -0.00550 11 1PX -0.00867 0.00738 -0.02438 -0.04439 -0.00134 12 1PY -0.01708 -0.00582 0.00701 -0.00042 -0.00465 13 1PZ -0.00720 0.00265 -0.00162 -0.00577 0.01357 14 3 O 1S 0.01257 -0.00270 -0.00981 0.00910 0.00467 15 1PX 0.03083 0.00037 -0.00978 0.02392 0.01755 16 1PY 0.02158 0.00143 -0.00049 0.01367 0.00434 17 1PZ -0.00407 -0.00551 -0.01632 0.01077 -0.06670 18 4 C 1S -0.07485 -0.20607 0.06877 -0.17830 -0.00992 19 1PX -0.16736 0.23338 -0.16574 0.21475 0.01880 20 1PY 0.52204 0.13064 0.03611 -0.14099 -0.04504 21 1PZ 0.04703 0.09223 -0.04447 0.04347 -0.01293 22 5 C 1S -0.04993 -0.06648 -0.23460 0.28646 0.09915 23 1PX -0.32151 0.37648 0.06055 0.06212 -0.10673 24 1PY 0.17722 0.00172 0.18487 -0.22442 -0.10392 25 1PZ -0.07119 0.11976 0.05544 -0.03528 -0.02102 26 6 C 1S -0.03087 0.35868 0.06853 -0.16860 -0.08373 27 1PX -0.06334 0.24501 0.22338 -0.12689 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0.16032 -0.03405 0.02958 29 1PZ -0.07096 -0.00701 0.01473 0.03475 -0.00359 30 7 C 1S -0.01375 0.08679 0.11592 0.03590 0.01529 31 1PX 0.13537 0.03815 0.07724 -0.13533 0.06512 32 1PY -0.10104 0.00995 -0.05380 -0.14941 -0.01040 33 1PZ 0.02313 0.00073 0.02599 -0.09512 0.02414 34 8 C 1S -0.24658 -0.09526 -0.30434 0.00520 -0.04734 35 1PX -0.13270 -0.03753 0.11496 0.08198 0.01171 36 1PY -0.10997 -0.04666 0.22383 0.06604 -0.01311 37 1PZ -0.06460 -0.01770 0.06687 0.04400 -0.00021 38 9 C 1S 0.41469 0.17450 -0.00698 -0.08358 0.04461 39 1PX -0.07323 0.02279 -0.04942 -0.01359 0.02373 40 1PY 0.05919 -0.05988 0.08008 0.08997 -0.01386 41 1PZ -0.00504 -0.00264 0.00200 0.00883 0.00565 42 10 H 1S -0.30943 0.48953 0.10464 -0.11152 -0.09038 43 11 H 1S 0.20232 0.01288 0.27110 -0.12726 0.08783 44 12 H 1S -0.16032 -0.15812 0.39681 0.32156 0.03716 45 13 C 1S 0.17605 -0.40121 -0.13231 0.09635 0.07885 46 1PX -0.00054 -0.01037 -0.06124 0.00811 -0.07281 47 1PY 0.23088 -0.29495 -0.03407 0.07007 0.05205 48 1PZ 0.07593 -0.03281 -0.01266 -0.01222 0.02709 49 14 C 1S -0.07486 -0.22199 0.06673 -0.37893 0.20167 50 1PX 0.03245 -0.00429 -0.01179 -0.11187 -0.06355 51 1PY 0.12976 0.09917 -0.06256 0.19136 0.00613 52 1PZ 0.06302 0.11434 -0.05709 0.16834 -0.11139 53 15 H 1S 0.06716 0.01769 0.45617 0.04928 0.03182 54 16 H 1S -0.24068 -0.18793 0.07260 0.12104 -0.05762 55 17 H 1S -0.11466 0.30762 0.07972 -0.09399 -0.03586 56 18 H 1S 0.07761 0.20626 -0.07427 0.30516 -0.21665 57 19 H 1S 0.15583 0.23187 -0.10998 0.39138 -0.11797 51 52 53 54 55 V V V V V Eigenvalues -- 0.22072 0.22262 0.22380 0.22716 0.23755 1 1 S 1S -0.00448 -0.02634 0.00986 -0.00609 -0.01111 2 1PX 0.00648 0.00746 -0.00390 0.00648 -0.01023 3 1PY 0.00170 -0.04032 0.01834 -0.00818 0.04482 4 1PZ 0.00445 -0.00368 0.00576 -0.00325 0.00792 5 1D 0 -0.01787 0.26036 -0.16866 0.08921 0.14771 6 1D+1 0.05233 -0.09800 0.08257 -0.02354 -0.16987 7 1D-1 0.01820 0.68475 -0.37672 0.20430 -0.02167 8 1D+2 0.01784 0.10055 0.00667 -0.04175 0.21711 9 1D-2 0.03808 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0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.97660 42 10 H 1S 0.00000 0.85360 43 11 H 1S 0.00000 0.00000 0.85009 44 12 H 1S 0.00000 0.00000 0.00000 0.85288 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.09667 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 0.80127 47 1PY 0.00000 0.99354 48 1PZ 0.00000 0.00000 1.11946 49 14 C 1S 0.00000 0.00000 0.00000 1.13316 50 1PX 0.00000 0.00000 0.00000 0.00000 1.11517 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PY 1.18801 52 1PZ 0.00000 1.17275 53 15 H 1S 0.00000 0.00000 0.84621 54 16 H 1S 0.00000 0.00000 0.00000 0.85443 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.86078 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 0.80711 57 19 H 1S 0.00000 0.81078 Gross orbital populations: 1 1 1 S 1S 1.83438 2 1PX 1.07473 3 1PY 0.73855 4 1PZ 0.76691 5 1D 0 0.09152 6 1D+1 0.09339 7 1D-1 0.10802 8 1D+2 0.05196 9 1D-2 0.01775 10 2 O 1S 1.88391 11 1PX 1.77185 12 1PY 1.65140 13 1PZ 1.36797 14 3 O 1S 1.86233 15 1PX 1.38015 16 1PY 1.46560 17 1PZ 1.87779 18 4 C 1S 1.10478 19 1PX 1.04668 20 1PY 0.99013 21 1PZ 1.02285 22 5 C 1S 1.10515 23 1PX 0.97074 24 1PY 1.06045 25 1PZ 0.98888 26 6 C 1S 1.10108 27 1PX 0.98443 28 1PY 0.98574 29 1PZ 1.04007 30 7 C 1S 1.07874 31 1PX 0.92136 32 1PY 0.94389 33 1PZ 0.95551 34 8 C 1S 1.10821 35 1PX 0.98561 36 1PY 1.06835 37 1PZ 1.03207 38 9 C 1S 1.10527 39 1PX 1.02437 40 1PY 1.00492 41 1PZ 0.97660 42 10 H 1S 0.85360 43 11 H 1S 0.85009 44 12 H 1S 0.85288 45 13 C 1S 1.09667 46 1PX 0.80127 47 1PY 0.99354 48 1PZ 1.11946 49 14 C 1S 1.13316 50 1PX 1.11517 51 1PY 1.18801 52 1PZ 1.17275 53 15 H 1S 0.84621 54 16 H 1S 0.85443 55 17 H 1S 0.86078 56 18 H 1S 0.80711 57 19 H 1S 0.81078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.777201 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.675134 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.585876 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111313 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 3.899506 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.194251 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.111156 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853603 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850092 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852881 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 4.010935 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.609090 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.846205 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854435 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860780 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807111 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.810782 Mulliken charges: 1 1 S 1.222799 2 O -0.675134 3 O -0.585876 4 C -0.164438 5 C -0.125211 6 C -0.111313 7 C 0.100494 8 C -0.194251 9 C -0.111156 10 H 0.146397 11 H 0.149908 12 H 0.147119 13 C -0.010935 14 C -0.609090 15 H 0.153795 16 H 0.145565 17 H 0.139220 18 H 0.192889 19 H 0.189218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.222799 2 O -0.675134 3 O -0.585876 4 C -0.014530 5 C 0.021908 6 C -0.111313 7 C 0.100494 8 C -0.040456 9 C 0.034409 13 C 0.274682 14 C -0.226983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6168 Y= 0.1585 Z= -3.7726 Tot= 3.8259 N-N= 3.445248766077D+02 E-N=-6.173694119426D+02 KE=-3.445467096638D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160673 -0.946878 2 O -1.103413 -1.078975 3 O -1.066759 -0.930618 4 O -0.999407 -0.990493 5 O -0.981946 -0.939540 6 O -0.920286 -0.884596 7 O -0.864901 -0.843836 8 O -0.808237 -0.729613 9 O -0.784481 -0.773742 10 O -0.704618 -0.677330 11 O -0.649179 -0.585672 12 O -0.614020 -0.546814 13 O -0.605571 -0.563931 14 O -0.579932 -0.574180 15 O -0.567295 -0.528055 16 O -0.547381 -0.484227 17 O -0.528230 -0.507439 18 O -0.526396 -0.456132 19 O -0.514898 -0.487273 20 O -0.490337 -0.426825 21 O -0.477025 -0.449570 22 O -0.468124 -0.387531 23 O -0.447665 -0.433660 24 O -0.439982 -0.360038 25 O -0.406698 -0.299255 26 O -0.398212 -0.294327 27 O -0.359303 -0.384725 28 O -0.351566 -0.381426 29 O -0.323509 -0.280631 30 V 0.000639 -0.244943 31 V 0.004612 -0.274495 32 V 0.011885 -0.160590 33 V 0.030059 -0.154355 34 V 0.053163 -0.121453 35 V 0.090126 -0.236944 36 V 0.115199 -0.137744 37 V 0.123884 -0.211228 38 V 0.138626 -0.195296 39 V 0.160821 -0.229656 40 V 0.169839 -0.217441 41 V 0.174440 -0.173048 42 V 0.178800 -0.214495 43 V 0.181046 -0.221514 44 V 0.188154 -0.220631 45 V 0.193150 -0.243433 46 V 0.200401 -0.248496 47 V 0.202358 -0.261407 48 V 0.209578 -0.247750 49 V 0.211059 -0.232191 50 V 0.216530 -0.130401 51 V 0.220718 -0.229569 52 V 0.222620 -0.147466 53 V 0.223797 -0.208048 54 V 0.227160 -0.189551 55 V 0.237555 -0.121038 56 V 0.241779 -0.103815 57 V 0.274408 -0.031698 Total kinetic energy from orbitals=-3.445467096638D+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 16 0.000089698 -0.000003734 0.000090460 2 8 0.000104358 0.000176891 -0.000068656 3 8 0.000037183 0.000001692 0.000244973 4 6 -0.000052954 0.000022551 0.000066110 5 6 -0.000018251 -0.000021198 -0.000020015 6 6 0.000006424 -0.000044392 -0.000077083 7 6 -0.000009862 -0.000030095 -0.000047590 8 6 -0.000049031 0.000011518 0.000038890 9 6 -0.000068394 0.000034957 0.000097620 10 1 0.000009190 -0.000024973 -0.000033683 11 1 -0.000005697 0.000003828 0.000009387 12 1 -0.000000759 -0.000002597 -0.000003536 13 6 0.000003733 -0.000040593 -0.000202366 14 6 -0.000014411 -0.000086838 -0.000067750 15 1 -0.000005218 0.000001908 0.000005605 16 1 -0.000007954 0.000005617 0.000014148 17 1 -0.000012432 0.000018528 -0.000032171 18 1 -0.000002916 -0.000014123 -0.000001433 19 1 -0.000002706 -0.000008949 -0.000012910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244973 RMS 0.000062605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264053 RMS 0.000085996 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01136 0.01489 0.01608 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02134 0.04493 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12347 0.12454 Eigenvalues --- 0.15146 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21049 0.21782 0.22000 0.22649 0.23135 Eigenvalues --- 0.24052 0.24654 0.31307 0.32503 0.32568 Eigenvalues --- 0.33029 0.33109 0.33249 0.34865 0.34920 Eigenvalues --- 0.34996 0.35001 0.37459 0.39607 0.40419 Eigenvalues --- 0.41481 0.44354 0.45264 0.45804 0.46255 Eigenvalues --- 0.92172 RFO step: Lambda=-2.13866548D-05 EMin= 1.07685438D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00699092 RMS(Int)= 0.00002421 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75648 -0.00004 0.00000 -0.00005 -0.00005 2.75643 R2 3.15962 -0.00005 0.00000 -0.00032 -0.00032 3.15929 R3 3.46956 0.00013 0.00000 0.00058 0.00058 3.47014 R4 2.71004 0.00004 0.00000 -0.00005 -0.00005 2.70998 R5 2.63696 0.00003 0.00000 0.00001 0.00001 2.63697 R6 2.64504 0.00000 0.00000 -0.00010 -0.00010 2.64494 R7 2.05673 0.00000 0.00000 0.00001 0.00001 2.05673 R8 2.65175 0.00005 0.00000 0.00016 0.00016 2.65191 R9 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 R10 2.66051 0.00000 0.00000 0.00025 0.00025 2.66076 R11 2.83599 0.00007 0.00000 0.00026 0.00026 2.83625 R12 2.65422 0.00006 0.00000 0.00019 0.00019 2.65441 R13 2.80698 0.00010 0.00000 0.00044 0.00044 2.80742 R14 2.63634 0.00003 0.00000 0.00002 0.00002 2.63636 R15 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R16 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R17 2.09816 0.00001 0.00000 0.00004 0.00004 2.09820 R18 2.09932 -0.00002 0.00000 -0.00005 -0.00005 2.09928 R19 2.09000 -0.00001 0.00000 -0.00003 -0.00003 2.08997 R20 2.08616 0.00001 0.00000 0.00002 0.00002 2.08617 A1 1.97141 -0.00016 0.00000 -0.00118 -0.00118 1.97022 A2 1.86916 0.00026 0.00000 0.00181 0.00181 1.87097 A3 1.69952 -0.00007 0.00000 0.00060 0.00059 1.70011 A4 2.15762 0.00001 0.00000 0.00043 0.00042 2.15804 A5 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A6 2.09479 0.00000 0.00000 0.00006 0.00006 2.09486 A7 2.09490 0.00000 0.00000 0.00005 0.00005 2.09495 A8 2.10204 0.00002 0.00000 0.00031 0.00031 2.10235 A9 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A10 2.09302 -0.00001 0.00000 -0.00013 -0.00014 2.09289 A11 2.08667 -0.00001 0.00000 -0.00019 -0.00019 2.08649 A12 2.07288 0.00006 0.00000 -0.00062 -0.00062 2.07226 A13 2.12357 -0.00006 0.00000 0.00076 0.00075 2.12431 A14 2.08913 -0.00002 0.00000 -0.00025 -0.00025 2.08887 A15 2.08769 -0.00005 0.00000 0.00104 0.00103 2.08872 A16 2.10600 0.00007 0.00000 -0.00066 -0.00066 2.10534 A17 2.09886 0.00002 0.00000 0.00033 0.00033 2.09919 A18 2.09224 -0.00001 0.00000 -0.00014 -0.00014 2.09210 A19 2.09206 -0.00001 0.00000 -0.00018 -0.00018 2.09189 A20 2.09616 -0.00001 0.00000 -0.00011 -0.00011 2.09604 A21 2.09356 0.00000 0.00000 0.00005 0.00005 2.09361 A22 2.09345 0.00001 0.00000 0.00007 0.00007 2.09352 A23 2.02366 0.00018 0.00000 0.00160 0.00159 2.02525 A24 1.81386 0.00002 0.00000 0.00044 0.00045 1.81431 A25 1.81830 -0.00014 0.00000 -0.00112 -0.00112 1.81719 A26 1.95560 0.00003 0.00000 0.00037 0.00037 1.95597 A27 1.93498 -0.00011 0.00000 -0.00112 -0.00112 1.93386 A28 1.90802 0.00001 0.00000 -0.00024 -0.00024 1.90778 A29 1.88782 0.00024 0.00000 0.00297 0.00296 1.89077 A30 1.89345 -0.00018 0.00000 -0.00166 -0.00166 1.89179 A31 1.91491 0.00004 0.00000 0.00038 0.00038 1.91529 A32 1.94420 -0.00008 0.00000 -0.00115 -0.00115 1.94305 A33 1.96586 -0.00006 0.00000 -0.00013 -0.00013 1.96573 A34 1.85648 0.00003 0.00000 -0.00053 -0.00054 1.85595 D1 1.30385 0.00020 0.00000 -0.00079 -0.00079 1.30305 D2 -0.65319 -0.00001 0.00000 -0.00278 -0.00277 -0.65597 D3 -1.00430 0.00000 0.00000 -0.00425 -0.00425 -1.00855 D4 -3.11552 0.00006 0.00000 -0.00363 -0.00362 -3.11915 D5 1.14630 0.00010 0.00000 -0.00227 -0.00226 1.14403 D6 1.03463 -0.00013 0.00000 -0.00475 -0.00475 1.02988 D7 -1.07660 -0.00007 0.00000 -0.00413 -0.00413 -1.08072 D8 -3.09796 -0.00002 0.00000 -0.00277 -0.00277 -3.10073 D9 -0.05525 0.00022 0.00000 0.00857 0.00857 -0.04668 D10 -2.20932 0.00005 0.00000 0.00678 0.00678 -2.20254 D11 2.07594 0.00008 0.00000 0.00730 0.00730 2.08324 D12 -0.00779 -0.00005 0.00000 -0.00192 -0.00192 -0.00971 D13 3.12904 0.00003 0.00000 0.00179 0.00179 3.13083 D14 3.14153 -0.00006 0.00000 -0.00244 -0.00244 3.13908 D15 -0.00483 0.00002 0.00000 0.00127 0.00127 -0.00356 D16 0.00109 -0.00002 0.00000 -0.00082 -0.00082 0.00027 D17 -3.13404 0.00000 0.00000 -0.00046 -0.00046 -3.13450 D18 3.13496 -0.00002 0.00000 -0.00029 -0.00029 3.13466 D19 -0.00017 0.00000 0.00000 0.00006 0.00006 -0.00012 D20 0.00782 0.00008 0.00000 0.00297 0.00297 0.01080 D21 -3.12190 0.00014 0.00000 0.00801 0.00801 -3.11389 D22 -3.12900 0.00000 0.00000 -0.00075 -0.00075 -3.12975 D23 0.02446 0.00006 0.00000 0.00429 0.00429 0.02875 D24 -0.00121 -0.00003 0.00000 -0.00131 -0.00131 -0.00252 D25 3.11116 0.00001 0.00000 0.00362 0.00363 3.11478 D26 3.12816 -0.00009 0.00000 -0.00651 -0.00651 3.12165 D27 -0.04265 -0.00005 0.00000 -0.00158 -0.00157 -0.04423 D28 -2.61440 -0.00024 0.00000 -0.01189 -0.01189 -2.62629 D29 -0.53627 -0.00006 0.00000 -0.00984 -0.00984 -0.54611 D30 1.60069 -0.00010 0.00000 -0.01069 -0.01069 1.59000 D31 0.53932 -0.00018 0.00000 -0.00673 -0.00674 0.53259 D32 2.61745 0.00001 0.00000 -0.00468 -0.00468 2.61277 D33 -1.52877 -0.00004 0.00000 -0.00554 -0.00553 -1.53431 D34 -0.00544 -0.00004 0.00000 -0.00140 -0.00140 -0.00684 D35 3.12889 0.00002 0.00000 0.00184 0.00183 3.13072 D36 -3.11749 -0.00008 0.00000 -0.00641 -0.00641 -3.12390 D37 0.01683 -0.00002 0.00000 -0.00318 -0.00318 0.01366 D38 -0.78661 0.00019 0.00000 0.00685 0.00686 -0.77975 D39 1.29279 0.00007 0.00000 0.00600 0.00600 1.29878 D40 -2.90601 0.00002 0.00000 0.00442 0.00442 -2.90160 D41 2.32547 0.00023 0.00000 0.01184 0.01185 2.33732 D42 -1.87832 0.00011 0.00000 0.01099 0.01099 -1.86733 D43 0.20607 0.00006 0.00000 0.00941 0.00941 0.21547 D44 0.00552 0.00007 0.00000 0.00247 0.00247 0.00800 D45 3.14065 0.00005 0.00000 0.00212 0.00212 -3.14041 D46 -3.12880 0.00000 0.00000 -0.00076 -0.00076 -3.12956 D47 0.00633 -0.00001 0.00000 -0.00111 -0.00111 0.00522 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.036869 0.001800 NO RMS Displacement 0.006990 0.001200 NO Predicted change in Energy=-1.072554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.049541 0.408398 0.007210 2 8 0 -1.313912 -0.277089 -1.252888 3 8 0 -1.439208 2.033419 -0.042443 4 6 0 -6.154074 0.876020 -0.535117 5 6 0 -5.110152 1.801541 -0.564160 6 6 0 -3.868713 1.491825 0.012241 7 6 0 -3.676211 0.232225 0.611287 8 6 0 -4.728423 -0.698161 0.628066 9 6 0 -5.961897 -0.375251 0.061866 10 1 0 -2.850706 3.183701 -0.903665 11 1 0 -7.114765 1.124443 -0.982245 12 1 0 -5.262169 2.770274 -1.039087 13 6 0 -2.784384 2.529326 -0.009125 14 6 0 -2.352673 -0.111497 1.191955 15 1 0 -4.579752 -1.676478 1.081321 16 1 0 -6.774419 -1.100236 0.078801 17 1 0 -2.819602 3.155744 0.907627 18 1 0 -2.184277 0.415808 2.149427 19 1 0 -2.250933 -1.189147 1.408842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458640 0.000000 3 O 1.671826 2.611383 0.000000 4 C 5.154517 5.027129 4.879782 0.000000 5 C 4.330805 4.382521 3.715076 1.395423 0.000000 6 C 3.020193 3.355087 2.489741 2.429341 1.403330 7 C 2.700988 3.052049 2.945479 2.805088 2.429118 8 C 3.891542 3.920991 4.327822 2.421471 2.795644 9 C 4.974769 4.831353 5.125162 1.399642 2.419876 10 H 3.431647 3.802731 2.014244 4.046414 2.670343 11 H 6.186976 5.973896 5.824209 1.088376 2.156786 12 H 4.941601 4.992080 4.018866 2.153527 1.089545 13 C 2.740125 3.403704 1.434062 3.790106 2.499386 14 C 1.836317 2.661522 2.637959 4.290527 3.787789 15 H 4.238255 4.251180 4.988908 3.406847 3.884011 16 H 5.920754 5.680502 6.188617 2.160396 3.406390 17 H 3.389952 4.326577 2.016862 4.289214 3.040829 18 H 2.424205 3.579579 2.824197 4.814340 4.224282 19 H 2.441324 2.965579 3.626301 4.824769 4.583893 6 7 8 9 10 6 C 0.000000 7 C 1.408014 0.000000 8 C 2.431949 1.404653 0.000000 9 C 2.805326 2.428014 1.395103 0.000000 10 H 2.176618 3.418735 4.576120 4.824717 0.000000 11 H 3.414795 3.893462 3.407288 2.160637 4.735917 12 H 2.163664 3.417702 3.885140 3.405296 2.450390 13 C 1.500878 2.541051 3.821252 4.305600 1.110318 14 C 2.502147 1.485622 2.511241 3.791195 3.936749 15 H 3.418574 2.163439 1.088415 2.154717 5.527306 16 H 3.894399 3.414365 2.156260 1.089075 5.891764 17 H 2.161244 3.060810 4.309795 4.801797 1.811775 18 H 2.926209 2.150685 3.166725 4.387950 4.174534 19 H 3.428602 2.165135 2.643602 4.030883 4.982892 11 12 13 14 15 11 H 0.000000 12 H 2.478730 0.000000 13 C 4.655411 2.694122 0.000000 14 C 5.378867 4.663401 2.933073 0.000000 15 H 4.304620 4.973472 4.701192 2.724204 0.000000 16 H 2.488143 4.303187 5.394612 4.665678 2.480658 17 H 5.113338 3.147128 1.110889 3.312662 5.145743 18 H 5.883812 5.018321 3.080006 1.105967 3.355118 19 H 5.892949 5.544087 4.015251 1.103956 2.401699 16 17 18 19 16 H 0.000000 17 H 5.868637 0.000000 18 H 5.258830 3.074565 0.000000 19 H 4.715807 4.410519 1.768839 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 16 0 -2.118439 -0.395841 0.105379 2 8 0 -1.812386 -0.753673 1.485929 3 8 0 -1.817876 1.213992 -0.230926 4 6 0 2.954929 0.451294 0.440561 5 6 0 1.862158 1.302241 0.270429 6 6 0 0.637351 0.802209 -0.197708 7 6 0 0.511679 -0.570672 -0.483904 8 6 0 1.613039 -1.423049 -0.300849 9 6 0 2.829133 -0.913002 0.154428 10 1 0 -0.468095 2.605543 0.315752 11 1 0 3.902274 0.846992 0.801843 12 1 0 1.962824 2.361619 0.504292 13 6 0 -0.501907 1.757989 -0.400709 14 6 0 -0.793262 -1.109007 -0.946934 15 1 0 1.516317 -2.486504 -0.511461 16 1 0 3.679950 -1.578487 0.293436 17 1 0 -0.504326 2.154209 -1.438532 18 1 0 -0.993731 -0.829158 -1.997962 19 1 0 -0.836827 -2.211319 -0.905349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767788 0.7856036 0.6573487 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4130450151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001469 0.000744 0.000238 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772257367796E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000044435 -0.000104837 0.000107706 2 8 -0.000014751 0.000120119 0.000025232 3 8 -0.000102141 0.000023453 0.000293363 4 6 0.000003514 0.000005968 -0.000015521 5 6 -0.000017975 0.000082119 0.000170121 6 6 0.000079551 -0.000144557 0.000106605 7 6 0.000060680 0.000060800 -0.000009868 8 6 -0.000024669 0.000093080 0.000169059 9 6 0.000010347 -0.000035263 -0.000032274 10 1 -0.000013522 -0.000090721 -0.000055744 11 1 0.000003834 0.000003266 -0.000003872 12 1 0.000028383 -0.000024883 -0.000078233 13 6 0.000055031 -0.000117296 -0.000295660 14 6 -0.000021253 0.000056665 -0.000323626 15 1 0.000020729 -0.000027227 -0.000052314 16 1 -0.000002152 0.000007376 0.000021105 17 1 -0.000025148 0.000081575 0.000016534 18 1 -0.000006293 0.000014918 0.000062120 19 1 0.000010272 -0.000004556 -0.000104732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323626 RMS 0.000095366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191235 RMS 0.000059549 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 5.0454D-01 1.1348D-01 Trust test= 1.51D+00 RLast= 3.78D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00376 0.01139 0.01480 0.01644 0.01725 Eigenvalues --- 0.02057 0.02084 0.02118 0.02120 0.02131 Eigenvalues --- 0.02581 0.04524 0.05886 0.06596 0.07161 Eigenvalues --- 0.07751 0.09341 0.10253 0.12372 0.12389 Eigenvalues --- 0.15017 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21074 0.21684 0.22000 0.22643 0.23723 Eigenvalues --- 0.24365 0.24769 0.31383 0.32525 0.32570 Eigenvalues --- 0.33032 0.33249 0.34172 0.34867 0.34921 Eigenvalues --- 0.34997 0.35001 0.37467 0.39764 0.40952 Eigenvalues --- 0.41484 0.44353 0.45398 0.45804 0.46323 Eigenvalues --- 0.92174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.47933527D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05550 -1.05550 Iteration 1 RMS(Cart)= 0.01382854 RMS(Int)= 0.00010804 Iteration 2 RMS(Cart)= 0.00012848 RMS(Int)= 0.00002350 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75643 -0.00008 -0.00005 -0.00016 -0.00021 2.75622 R2 3.15929 -0.00004 -0.00034 -0.00052 -0.00085 3.15844 R3 3.47014 -0.00019 0.00061 -0.00177 -0.00115 3.46899 R4 2.70998 -0.00010 -0.00006 -0.00075 -0.00081 2.70917 R5 2.63697 0.00000 0.00001 -0.00009 -0.00007 2.63690 R6 2.64494 0.00001 -0.00010 -0.00007 -0.00016 2.64478 R7 2.05673 0.00000 0.00001 -0.00001 0.00000 2.05673 R8 2.65191 -0.00004 0.00016 -0.00011 0.00005 2.65196 R9 2.05894 0.00001 0.00000 0.00005 0.00005 2.05899 R10 2.66076 -0.00017 0.00026 -0.00040 -0.00015 2.66061 R11 2.83625 -0.00008 0.00027 -0.00042 -0.00015 2.83610 R12 2.65441 -0.00004 0.00020 -0.00011 0.00009 2.65450 R13 2.80742 -0.00017 0.00047 -0.00079 -0.00032 2.80710 R14 2.63636 0.00000 0.00002 -0.00009 -0.00006 2.63630 R15 2.05681 0.00001 0.00000 0.00003 0.00003 2.05684 R16 2.05805 0.00000 0.00001 -0.00002 -0.00001 2.05804 R17 2.09820 -0.00001 0.00004 -0.00005 -0.00001 2.09818 R18 2.09928 0.00006 -0.00005 0.00039 0.00034 2.09961 R19 2.08997 0.00006 -0.00003 0.00038 0.00035 2.09032 R20 2.08617 -0.00002 0.00002 -0.00010 -0.00008 2.08610 A1 1.97022 -0.00011 -0.00125 -0.00201 -0.00325 1.96698 A2 1.87097 0.00005 0.00191 0.00054 0.00246 1.87343 A3 1.70011 -0.00002 0.00062 0.00046 0.00101 1.70112 A4 2.15804 -0.00004 0.00044 0.00015 0.00048 2.15852 A5 2.09336 -0.00002 -0.00012 -0.00017 -0.00029 2.09307 A6 2.09486 0.00000 0.00007 0.00001 0.00008 2.09494 A7 2.09495 0.00001 0.00005 0.00015 0.00021 2.09515 A8 2.10235 -0.00001 0.00032 0.00027 0.00058 2.10293 A9 2.08795 0.00001 -0.00017 -0.00010 -0.00027 2.08768 A10 2.09289 0.00000 -0.00014 -0.00018 -0.00032 2.09257 A11 2.08649 0.00003 -0.00020 -0.00007 -0.00026 2.08623 A12 2.07226 -0.00006 -0.00066 -0.00182 -0.00242 2.06984 A13 2.12431 0.00003 0.00079 0.00189 0.00259 2.12691 A14 2.08887 0.00003 -0.00027 -0.00015 -0.00041 2.08846 A15 2.08872 -0.00003 0.00109 0.00167 0.00268 2.09140 A16 2.10534 0.00000 -0.00069 -0.00152 -0.00217 2.10317 A17 2.09919 -0.00001 0.00035 0.00033 0.00067 2.09986 A18 2.09210 0.00000 -0.00015 -0.00019 -0.00033 2.09177 A19 2.09189 0.00000 -0.00019 -0.00016 -0.00034 2.09154 A20 2.09604 -0.00002 -0.00012 -0.00020 -0.00032 2.09572 A21 2.09361 0.00002 0.00005 0.00016 0.00020 2.09381 A22 2.09352 0.00001 0.00007 0.00005 0.00012 2.09363 A23 2.02525 0.00006 0.00168 0.00161 0.00320 2.02845 A24 1.81431 0.00004 0.00047 0.00023 0.00074 1.81505 A25 1.81719 -0.00005 -0.00118 -0.00050 -0.00165 1.81554 A26 1.95597 -0.00002 0.00039 -0.00061 -0.00021 1.95576 A27 1.93386 -0.00005 -0.00118 -0.00087 -0.00202 1.93184 A28 1.90778 0.00003 -0.00025 0.00018 -0.00008 1.90769 A29 1.89077 0.00014 0.00312 0.00349 0.00657 1.89734 A30 1.89179 -0.00008 -0.00175 -0.00072 -0.00247 1.88932 A31 1.91529 -0.00003 0.00040 -0.00139 -0.00096 1.91433 A32 1.94305 -0.00004 -0.00122 -0.00055 -0.00176 1.94130 A33 1.96573 -0.00005 -0.00014 -0.00119 -0.00132 1.96441 A34 1.85595 0.00005 -0.00056 0.00024 -0.00034 1.85561 D1 1.30305 0.00001 -0.00084 -0.00857 -0.00941 1.29365 D2 -0.65597 0.00000 -0.00293 -0.00878 -0.01167 -0.66764 D3 -1.00855 0.00004 -0.00448 -0.00314 -0.00763 -1.01618 D4 -3.11915 0.00005 -0.00383 -0.00410 -0.00791 -3.12706 D5 1.14403 0.00005 -0.00239 -0.00322 -0.00561 1.13842 D6 1.02988 -0.00007 -0.00501 -0.00497 -0.01001 1.01987 D7 -1.08072 -0.00006 -0.00435 -0.00593 -0.01029 -1.09101 D8 -3.10073 -0.00006 -0.00292 -0.00506 -0.00799 -3.10871 D9 -0.04668 0.00015 0.00905 0.01798 0.02703 -0.01965 D10 -2.20254 0.00011 0.00716 0.01758 0.02474 -2.17780 D11 2.08324 0.00009 0.00771 0.01749 0.02519 2.10843 D12 -0.00971 0.00000 -0.00203 0.00096 -0.00107 -0.01078 D13 3.13083 -0.00004 0.00189 -0.00342 -0.00153 3.12930 D14 3.13908 0.00001 -0.00258 0.00149 -0.00109 3.13799 D15 -0.00356 -0.00003 0.00134 -0.00289 -0.00155 -0.00511 D16 0.00027 -0.00001 -0.00086 -0.00061 -0.00147 -0.00119 D17 -3.13450 0.00000 -0.00049 -0.00047 -0.00095 -3.13546 D18 3.13466 -0.00002 -0.00031 -0.00114 -0.00145 3.13321 D19 -0.00012 -0.00001 0.00006 -0.00100 -0.00093 -0.00105 D20 0.01080 0.00001 0.00314 0.00015 0.00330 0.01410 D21 -3.11389 0.00000 0.00845 -0.00009 0.00835 -3.10555 D22 -3.12975 0.00005 -0.00079 0.00455 0.00376 -3.12598 D23 0.02875 0.00004 0.00452 0.00430 0.00881 0.03756 D24 -0.00252 -0.00002 -0.00138 -0.00161 -0.00299 -0.00551 D25 3.11478 -0.00004 0.00383 -0.00157 0.00227 3.11705 D26 3.12165 -0.00001 -0.00687 -0.00139 -0.00826 3.11339 D27 -0.04423 -0.00003 -0.00166 -0.00135 -0.00301 -0.04723 D28 -2.62629 -0.00012 -0.01255 -0.01307 -0.02563 -2.65192 D29 -0.54611 -0.00004 -0.01038 -0.01204 -0.02244 -0.56855 D30 1.59000 -0.00006 -0.01128 -0.01288 -0.02415 1.56585 D31 0.53259 -0.00013 -0.00711 -0.01330 -0.02043 0.51216 D32 2.61277 -0.00005 -0.00494 -0.01228 -0.01724 2.59553 D33 -1.53431 -0.00007 -0.00584 -0.01311 -0.01894 -1.55325 D34 -0.00684 0.00001 -0.00148 0.00197 0.00049 -0.00635 D35 3.13072 -0.00003 0.00194 -0.00219 -0.00026 3.13047 D36 -3.12390 0.00004 -0.00677 0.00188 -0.00488 -3.12878 D37 0.01366 0.00000 -0.00335 -0.00227 -0.00562 0.00804 D38 -0.77975 0.00011 0.00724 0.00931 0.01656 -0.76319 D39 1.29878 0.00008 0.00633 0.01029 0.01662 1.31541 D40 -2.90160 0.00008 0.00466 0.00940 0.01407 -2.88752 D41 2.33732 0.00008 0.01250 0.00937 0.02189 2.35921 D42 -1.86733 0.00005 0.01160 0.01036 0.02195 -1.84538 D43 0.21547 0.00005 0.00993 0.00946 0.01940 0.23488 D44 0.00800 0.00000 0.00261 -0.00086 0.00175 0.00975 D45 -3.14041 -0.00001 0.00224 -0.00100 0.00124 -3.13917 D46 -3.12956 0.00004 -0.00080 0.00329 0.00250 -3.12707 D47 0.00522 0.00004 -0.00117 0.00316 0.00198 0.00720 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.058182 0.001800 NO RMS Displacement 0.013823 0.001200 NO Predicted change in Energy=-1.611759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.039555 0.417306 0.021384 2 8 0 -1.283123 -0.255912 -1.249344 3 8 0 -1.437641 2.040010 -0.021704 4 6 0 -6.157567 0.878534 -0.529408 5 6 0 -5.110294 1.799936 -0.565973 6 6 0 -3.867422 1.488290 0.006348 7 6 0 -3.675623 0.228812 0.605683 8 6 0 -4.731281 -0.697572 0.629702 9 6 0 -5.966981 -0.371620 0.070219 10 1 0 -2.842686 3.170322 -0.919602 11 1 0 -7.119443 1.129319 -0.972651 12 1 0 -5.260684 2.767309 -1.044233 13 6 0 -2.785563 2.528238 -0.015580 14 6 0 -2.353251 -0.119769 1.185677 15 1 0 -4.583230 -1.675989 1.082986 16 1 0 -6.782133 -1.093443 0.094068 17 1 0 -2.836492 3.166776 0.892244 18 1 0 -2.191454 0.394418 2.151598 19 1 0 -2.251388 -1.200101 1.388499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458526 0.000000 3 O 1.671375 2.608109 0.000000 4 C 5.168186 5.056232 4.887176 0.000000 5 C 4.339074 4.397811 3.720516 1.395386 0.000000 6 C 3.023915 3.361191 2.491790 2.429733 1.403355 7 C 2.706619 3.065964 2.946627 2.805462 2.428886 8 C 3.904080 3.951666 4.332060 2.421144 2.794788 9 C 4.990422 4.867562 5.132185 1.399557 2.419569 10 H 3.422839 3.778895 2.014442 4.048825 2.673023 11 H 6.201621 6.004836 5.832369 1.088376 2.156802 12 H 4.947321 5.000293 4.023703 2.153351 1.089569 13 C 2.739698 3.395732 1.433631 3.788925 2.497544 14 C 1.835708 2.663275 2.638324 4.290798 3.788778 15 H 4.250473 4.283350 4.992366 3.406455 3.883158 16 H 5.938422 5.722353 6.196412 2.160439 3.406222 17 H 3.398082 4.325985 2.015362 4.276294 3.027346 18 H 2.421819 3.579721 2.828329 4.811675 4.228511 19 H 2.439990 2.964329 3.626179 4.822585 4.581870 6 7 8 9 10 6 C 0.000000 7 C 1.407933 0.000000 8 C 2.431628 1.404698 0.000000 9 C 2.805618 2.428490 1.395070 0.000000 10 H 2.176395 3.416541 4.574684 4.825590 0.000000 11 H 3.415104 3.893834 3.407108 2.160686 4.739109 12 H 2.163513 3.417398 3.884293 3.404958 2.454519 13 C 1.500797 2.542741 3.822049 4.305573 1.110311 14 C 2.503875 1.485453 2.509580 3.790346 3.936552 15 H 3.418215 2.163293 1.088432 2.154493 5.525086 16 H 3.894687 3.414750 2.156296 1.089069 5.892917 17 H 2.159848 3.068858 4.311883 4.795408 1.811860 18 H 2.933858 2.149427 3.155840 4.378762 4.190706 19 H 3.427734 2.164033 2.641624 4.028632 4.977706 11 12 13 14 15 11 H 0.000000 12 H 2.478532 0.000000 13 C 4.653544 2.691004 0.000000 14 C 5.379144 4.664857 2.939704 0.000000 15 H 4.304390 4.972615 4.702550 2.721245 0.000000 16 H 2.488441 4.303016 5.394550 4.664188 2.480422 17 H 5.096345 3.128294 1.111066 3.334817 5.151684 18 H 5.880994 5.026343 3.098841 1.106151 3.339028 19 H 5.890602 5.542057 4.019614 1.103916 2.399436 16 17 18 19 16 H 0.000000 17 H 5.861283 0.000000 18 H 5.246094 3.112557 0.000000 19 H 4.713235 4.433760 1.768729 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 16 0 -2.124785 -0.394178 0.097010 2 8 0 -1.839184 -0.731506 1.486953 3 8 0 -1.817167 1.210821 -0.253482 4 6 0 2.961911 0.455213 0.434971 5 6 0 1.865287 1.302042 0.269448 6 6 0 0.639349 0.797713 -0.191131 7 6 0 0.515333 -0.576601 -0.470696 8 6 0 1.620654 -1.424829 -0.291947 9 6 0 2.838587 -0.910064 0.152887 10 1 0 -0.473428 2.595204 0.326023 11 1 0 3.910149 0.854904 0.789446 12 1 0 1.963681 2.362050 0.501532 13 6 0 -0.498441 1.754188 -0.398446 14 6 0 -0.787964 -1.122786 -0.928594 15 1 0 1.525308 -2.489474 -0.497191 16 1 0 3.692427 -1.572603 0.287306 17 1 0 -0.486632 2.159905 -1.432720 18 1 0 -0.981883 -0.862758 -1.986116 19 1 0 -0.830542 -2.224168 -0.867160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852979 0.7816172 0.6542327 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2711397120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003210 0.001197 0.000233 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772488651731E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000099629 -0.000118751 -0.000000248 2 8 -0.000158186 -0.000102598 -0.000030128 3 8 -0.000134073 0.000144644 0.000511438 4 6 0.000026083 0.000011679 -0.000073366 5 6 -0.000086165 0.000115290 0.000024943 6 6 0.000141840 -0.000281570 0.000349256 7 6 0.000005168 0.000221393 -0.000047436 8 6 -0.000045286 -0.000059506 0.000019512 9 6 0.000038652 -0.000088282 -0.000084415 10 1 -0.000086584 -0.000086990 -0.000119379 11 1 0.000003246 0.000006221 0.000005265 12 1 -0.000009616 0.000016672 -0.000015004 13 6 0.000155901 0.000001256 -0.000380122 14 6 0.000197665 0.000196364 -0.000251604 15 1 -0.000007577 -0.000019663 0.000008690 16 1 0.000001379 0.000012798 0.000023537 17 1 0.000042749 0.000132362 0.000022204 18 1 -0.000030256 0.000025224 0.000129627 19 1 0.000044689 -0.000126543 -0.000092771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511438 RMS 0.000138242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323789 RMS 0.000076839 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.31D-05 DEPred=-1.61D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 5.0454D-01 2.6824D-01 Trust test= 1.43D+00 RLast= 8.94D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01172 0.01486 0.01641 0.01806 Eigenvalues --- 0.02084 0.02118 0.02120 0.02130 0.02146 Eigenvalues --- 0.02711 0.04612 0.06316 0.06631 0.07175 Eigenvalues --- 0.07841 0.09399 0.10318 0.12368 0.12400 Eigenvalues --- 0.15916 0.15999 0.16000 0.16002 0.16031 Eigenvalues --- 0.21182 0.21699 0.22000 0.22642 0.23797 Eigenvalues --- 0.24560 0.26241 0.31400 0.32547 0.32591 Eigenvalues --- 0.33069 0.33371 0.34327 0.34874 0.34922 Eigenvalues --- 0.35000 0.35004 0.37604 0.39971 0.41058 Eigenvalues --- 0.41490 0.44475 0.45436 0.45808 0.46338 Eigenvalues --- 0.92305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.32567972D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78598 -0.74814 -0.03783 Iteration 1 RMS(Cart)= 0.01694628 RMS(Int)= 0.00019026 Iteration 2 RMS(Cart)= 0.00022019 RMS(Int)= 0.00006080 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75622 0.00010 -0.00017 0.00016 -0.00001 2.75621 R2 3.15844 0.00012 -0.00068 0.00002 -0.00064 3.15780 R3 3.46899 -0.00032 -0.00088 -0.00148 -0.00233 3.46666 R4 2.70917 -0.00013 -0.00064 -0.00050 -0.00116 2.70801 R5 2.63690 -0.00001 -0.00005 -0.00002 -0.00007 2.63683 R6 2.64478 0.00005 -0.00013 0.00004 -0.00007 2.64471 R7 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R8 2.65196 0.00010 0.00004 0.00055 0.00058 2.65253 R9 2.05899 0.00002 0.00004 0.00009 0.00013 2.05912 R10 2.66061 -0.00017 -0.00011 0.00001 -0.00014 2.66046 R11 2.83610 0.00003 -0.00011 0.00074 0.00059 2.83669 R12 2.65450 0.00008 0.00008 0.00054 0.00060 2.65510 R13 2.80710 -0.00006 -0.00023 0.00045 0.00023 2.80733 R14 2.63630 -0.00001 -0.00005 -0.00001 -0.00005 2.63625 R15 2.05684 0.00002 0.00003 0.00009 0.00011 2.05695 R16 2.05804 -0.00001 -0.00001 -0.00003 -0.00004 2.05800 R17 2.09818 0.00005 -0.00001 0.00030 0.00029 2.09848 R18 2.09961 0.00009 0.00026 0.00032 0.00059 2.10020 R19 2.09032 0.00012 0.00027 0.00048 0.00075 2.09108 R20 2.08610 0.00011 -0.00006 0.00058 0.00052 2.08662 A1 1.96698 0.00002 -0.00260 -0.00078 -0.00336 1.96362 A2 1.87343 -0.00019 0.00200 -0.00020 0.00181 1.87523 A3 1.70112 0.00011 0.00082 -0.00007 0.00058 1.70170 A4 2.15852 -0.00007 0.00039 -0.00054 -0.00045 2.15807 A5 2.09307 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A6 2.09494 -0.00001 0.00007 -0.00001 0.00006 2.09500 A7 2.09515 0.00000 0.00016 0.00006 0.00022 2.09538 A8 2.10293 -0.00002 0.00047 0.00026 0.00069 2.10361 A9 2.08768 0.00000 -0.00021 -0.00023 -0.00043 2.08725 A10 2.09257 0.00002 -0.00025 -0.00002 -0.00026 2.09232 A11 2.08623 0.00002 -0.00021 -0.00021 -0.00039 2.08584 A12 2.06984 -0.00016 -0.00193 -0.00185 -0.00362 2.06621 A13 2.12691 0.00014 0.00207 0.00209 0.00395 2.13086 A14 2.08846 0.00003 -0.00033 -0.00017 -0.00049 2.08797 A15 2.09140 -0.00001 0.00215 0.00126 0.00325 2.09465 A16 2.10317 -0.00003 -0.00173 -0.00110 -0.00270 2.10047 A17 2.09986 -0.00002 0.00054 0.00027 0.00077 2.10063 A18 2.09177 0.00002 -0.00026 0.00000 -0.00025 2.09152 A19 2.09154 0.00000 -0.00028 -0.00026 -0.00052 2.09103 A20 2.09572 -0.00001 -0.00026 -0.00011 -0.00036 2.09536 A21 2.09381 0.00001 0.00016 0.00007 0.00023 2.09404 A22 2.09363 0.00000 0.00009 0.00004 0.00013 2.09376 A23 2.02845 -0.00011 0.00257 0.00090 0.00319 2.03164 A24 1.81505 0.00011 0.00060 0.00120 0.00190 1.81695 A25 1.81554 -0.00001 -0.00134 -0.00131 -0.00258 1.81296 A26 1.95576 -0.00009 -0.00015 -0.00091 -0.00100 1.95476 A27 1.93184 0.00010 -0.00163 0.00005 -0.00152 1.93032 A28 1.90769 0.00002 -0.00007 0.00009 0.00000 1.90770 A29 1.89734 -0.00008 0.00527 0.00144 0.00662 1.90396 A30 1.88932 0.00009 -0.00200 0.00041 -0.00159 1.88773 A31 1.91433 -0.00006 -0.00074 -0.00116 -0.00185 1.91248 A32 1.94130 0.00001 -0.00142 -0.00024 -0.00166 1.93963 A33 1.96441 0.00002 -0.00104 -0.00063 -0.00164 1.96278 A34 1.85561 0.00002 -0.00029 0.00016 -0.00014 1.85547 D1 1.29365 -0.00024 -0.00742 -0.01313 -0.02055 1.27309 D2 -0.66764 -0.00008 -0.00928 -0.01262 -0.02183 -0.68947 D3 -1.01618 0.00003 -0.00616 -0.00051 -0.00669 -1.02287 D4 -3.12706 0.00001 -0.00635 -0.00130 -0.00763 -3.13468 D5 1.13842 -0.00003 -0.00449 -0.00110 -0.00559 1.13284 D6 1.01987 0.00003 -0.00805 -0.00146 -0.00956 1.01031 D7 -1.09101 0.00001 -0.00824 -0.00225 -0.01050 -1.10151 D8 -3.10871 -0.00003 -0.00638 -0.00205 -0.00846 -3.11717 D9 -0.01965 0.00008 0.02157 0.02063 0.04220 0.02256 D10 -2.17780 0.00018 0.01970 0.02032 0.04002 -2.13778 D11 2.10843 0.00012 0.02007 0.02026 0.04029 2.14871 D12 -0.01078 0.00002 -0.00091 -0.00076 -0.00169 -0.01247 D13 3.12930 -0.00003 -0.00114 0.00057 -0.00058 3.12872 D14 3.13799 0.00002 -0.00095 -0.00154 -0.00249 3.13550 D15 -0.00511 -0.00003 -0.00117 -0.00021 -0.00138 -0.00649 D16 -0.00119 0.00001 -0.00118 -0.00011 -0.00130 -0.00249 D17 -3.13546 -0.00001 -0.00077 -0.00129 -0.00205 -3.13751 D18 3.13321 0.00001 -0.00115 0.00066 -0.00049 3.13272 D19 -0.00105 -0.00001 -0.00073 -0.00051 -0.00124 -0.00229 D20 0.01410 -0.00003 0.00270 0.00096 0.00368 0.01777 D21 -3.10555 -0.00011 0.00686 -0.00048 0.00636 -3.09918 D22 -3.12598 0.00001 0.00293 -0.00037 0.00256 -3.12342 D23 0.03756 -0.00006 0.00709 -0.00182 0.00525 0.04281 D24 -0.00551 0.00002 -0.00240 -0.00029 -0.00269 -0.00820 D25 3.11705 -0.00004 0.00192 -0.00087 0.00106 3.11811 D26 3.11339 0.00009 -0.00674 0.00115 -0.00558 3.10781 D27 -0.04723 0.00003 -0.00242 0.00057 -0.00183 -0.04907 D28 -2.65192 -0.00001 -0.02060 -0.01323 -0.03385 -2.68577 D29 -0.56855 -0.00001 -0.01801 -0.01168 -0.02972 -0.59827 D30 1.56585 0.00001 -0.01938 -0.01216 -0.03151 1.53434 D31 0.51216 -0.00008 -0.01631 -0.01467 -0.03103 0.48113 D32 2.59553 -0.00008 -0.01372 -0.01313 -0.02690 2.56863 D33 -1.55325 -0.00006 -0.01510 -0.01361 -0.02869 -1.58194 D34 -0.00635 0.00001 0.00033 -0.00057 -0.00025 -0.00660 D35 3.13047 -0.00001 -0.00013 0.00114 0.00100 3.13147 D36 -3.12878 0.00007 -0.00407 -0.00002 -0.00408 -3.13286 D37 0.00804 0.00004 -0.00454 0.00169 -0.00283 0.00521 D38 -0.76319 -0.00002 0.01328 0.00644 0.01976 -0.74342 D39 1.31541 0.00005 0.01329 0.00770 0.02099 1.33640 D40 -2.88752 0.00010 0.01123 0.00731 0.01856 -2.86896 D41 2.35921 -0.00007 0.01766 0.00587 0.02357 2.38278 D42 -1.84538 0.00000 0.01767 0.00713 0.02479 -1.82058 D43 0.23488 0.00004 0.01561 0.00674 0.02236 0.25724 D44 0.00975 -0.00003 0.00147 0.00078 0.00226 0.01201 D45 -3.13917 0.00000 0.00105 0.00196 0.00302 -3.13615 D46 -3.12707 0.00000 0.00193 -0.00093 0.00101 -3.12605 D47 0.00720 0.00002 0.00152 0.00024 0.00176 0.00896 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.056027 0.001800 NO RMS Displacement 0.016932 0.001200 NO Predicted change in Energy=-1.455476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.029622 0.427608 0.038196 2 8 0 -1.253475 -0.228553 -1.245015 3 8 0 -1.436272 2.048118 0.007557 4 6 0 -6.160954 0.881273 -0.523098 5 6 0 -5.110244 1.798380 -0.567016 6 6 0 -3.865797 1.484688 0.001496 7 6 0 -3.674862 0.225119 0.600737 8 6 0 -4.734089 -0.697484 0.631054 9 6 0 -5.972000 -0.368110 0.078570 10 1 0 -2.831028 3.150080 -0.942458 11 1 0 -7.124260 1.135095 -0.961466 12 1 0 -5.259447 2.764964 -1.047395 13 6 0 -2.786353 2.527511 -0.024011 14 6 0 -2.353425 -0.129937 1.179247 15 1 0 -4.587287 -1.675804 1.085095 16 1 0 -6.790123 -1.086236 0.110114 17 1 0 -2.856661 3.184987 0.869264 18 1 0 -2.198908 0.367026 2.155774 19 1 0 -2.251006 -1.213858 1.363265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458523 0.000000 3 O 1.671034 2.604915 0.000000 4 C 5.181836 5.082934 4.895482 0.000000 5 C 4.347042 4.409400 3.727006 1.395351 0.000000 6 C 3.026987 3.363512 2.494009 2.430443 1.403659 7 C 2.711964 3.078269 2.947283 2.806099 2.428810 8 C 3.916681 3.981734 4.336205 2.420843 2.793958 9 C 5.006186 4.902635 5.139653 1.399523 2.419315 10 H 3.408607 3.741039 2.015489 4.051143 2.676355 11 H 6.216468 6.033742 5.841731 1.088371 2.156802 12 H 4.953096 5.004798 4.030318 2.153112 1.089637 13 C 2.738534 3.381784 1.433016 3.787759 2.495387 14 C 1.834477 2.663956 2.637793 4.291596 3.790501 15 H 4.263486 4.317203 4.995756 3.406076 3.882385 16 H 5.956532 5.764240 6.204709 2.160533 3.406099 17 H 3.410555 4.323498 2.013086 4.261939 3.010684 18 H 2.419718 3.579654 2.832405 4.810261 4.235356 19 H 2.437621 2.961252 3.625220 4.820334 4.579826 6 7 8 9 10 6 C 0.000000 7 C 1.407856 0.000000 8 C 2.431491 1.405019 0.000000 9 C 2.806224 2.429284 1.395045 0.000000 10 H 2.176081 3.413049 4.571797 4.825543 0.000000 11 H 3.415713 3.894468 3.406961 2.160787 4.742611 12 H 2.163686 3.417317 3.883521 3.404655 2.461005 13 C 1.501109 2.545735 3.824053 4.306215 1.110465 14 C 2.506268 1.485576 2.508025 3.789764 3.935512 15 H 3.418105 2.163476 1.088491 2.154202 5.521283 16 H 3.895271 3.415438 2.156336 1.089048 5.893108 17 H 2.159257 3.082592 4.319150 4.791141 1.812240 18 H 2.944249 2.148655 3.144057 4.369374 4.212364 19 H 3.426968 2.163208 2.639787 4.026354 4.969581 11 12 13 14 15 11 H 0.000000 12 H 2.478181 0.000000 13 C 4.651352 2.686985 0.000000 14 C 5.379947 4.667264 2.949117 0.000000 15 H 4.304161 4.971894 4.705458 2.718218 0.000000 16 H 2.488824 4.302852 5.395121 4.662815 2.480054 17 H 5.076025 3.102158 1.111376 3.367203 5.164197 18 H 5.879303 5.037588 3.124780 1.106550 3.320220 19 H 5.888171 5.540128 4.026037 1.104190 2.397703 16 17 18 19 16 H 0.000000 17 H 5.855918 0.000000 18 H 5.232204 3.166804 0.000000 19 H 4.710653 4.467739 1.769175 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 16 0 -2.130863 -0.393469 0.088957 2 8 0 -1.863651 -0.704191 1.488721 3 8 0 -1.817270 1.205283 -0.282534 4 6 0 2.968865 0.460672 0.427541 5 6 0 1.867726 1.302519 0.266941 6 6 0 0.640465 0.792830 -0.185060 7 6 0 0.518849 -0.583201 -0.456733 8 6 0 1.628871 -1.426596 -0.281766 9 6 0 2.848633 -0.905979 0.151003 10 1 0 -0.483100 2.579377 0.345201 11 1 0 3.918231 0.865449 0.773099 12 1 0 1.963831 2.363620 0.495279 13 6 0 -0.496629 1.750374 -0.393517 14 6 0 -0.782963 -1.139555 -0.906948 15 1 0 1.535962 -2.492517 -0.481753 16 1 0 3.706265 -1.564731 0.279603 17 1 0 -0.468337 2.173288 -1.420893 18 1 0 -0.970366 -0.904539 -1.971890 19 1 0 -0.824214 -2.239561 -0.820223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944966 0.7777761 0.6511980 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1360259292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003872 0.001091 0.000044 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772718416324E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000054700 -0.000073504 -0.000157260 2 8 -0.000236477 -0.000309635 -0.000141618 3 8 -0.000131474 0.000259809 0.000723694 4 6 0.000114055 0.000055714 -0.000100494 5 6 -0.000112954 0.000111575 0.000084678 6 6 0.000197932 -0.000368100 0.000455947 7 6 -0.000038482 0.000307402 -0.000174585 8 6 -0.000041319 -0.000009616 0.000004979 9 6 0.000128176 -0.000102643 -0.000057915 10 1 -0.000148253 -0.000131832 -0.000119373 11 1 0.000013405 -0.000008265 -0.000016946 12 1 -0.000007268 0.000012596 0.000022286 13 6 0.000068277 0.000038052 -0.000430227 14 6 0.000195846 0.000221647 -0.000070323 15 1 0.000004225 0.000001514 0.000002943 16 1 0.000019710 -0.000001327 -0.000023542 17 1 0.000086050 0.000129606 -0.000028704 18 1 -0.000074152 -0.000007170 0.000074099 19 1 0.000017403 -0.000125822 -0.000047640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723694 RMS 0.000178059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388020 RMS 0.000117508 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.30D-05 DEPred=-1.46D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6789D-01 Trust test= 1.58D+00 RLast= 1.23D-01 DXMaxT set to 3.68D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00062 0.01216 0.01496 0.01640 0.01799 Eigenvalues --- 0.02085 0.02118 0.02120 0.02137 0.02192 Eigenvalues --- 0.02876 0.04623 0.06353 0.06734 0.07189 Eigenvalues --- 0.08423 0.09529 0.10393 0.12374 0.12411 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.17215 Eigenvalues --- 0.21432 0.21780 0.21999 0.22671 0.23801 Eigenvalues --- 0.24566 0.27074 0.31495 0.32545 0.32585 Eigenvalues --- 0.33089 0.33368 0.34653 0.34870 0.34928 Eigenvalues --- 0.35000 0.35003 0.38216 0.40069 0.41252 Eigenvalues --- 0.41572 0.44506 0.45538 0.45811 0.46970 Eigenvalues --- 0.93017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.91584980D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88164 -0.21282 -0.91211 0.24329 Iteration 1 RMS(Cart)= 0.03078060 RMS(Int)= 0.00068357 Iteration 2 RMS(Cart)= 0.00077906 RMS(Int)= 0.00024813 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00024813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75621 0.00030 -0.00014 0.00043 0.00030 2.75651 R2 3.15780 0.00026 -0.00106 0.00031 -0.00072 3.15708 R3 3.46666 -0.00028 -0.00296 -0.00111 -0.00390 3.46276 R4 2.70801 -0.00011 -0.00156 -0.00047 -0.00215 2.70586 R5 2.63683 -0.00011 -0.00011 -0.00030 -0.00036 2.63647 R6 2.64471 0.00004 -0.00014 0.00000 -0.00004 2.64468 R7 2.05672 -0.00001 -0.00001 -0.00002 -0.00003 2.05669 R8 2.65253 0.00002 0.00050 0.00042 0.00086 2.65339 R9 2.05912 0.00000 0.00014 0.00002 0.00016 2.05928 R10 2.66046 -0.00030 -0.00029 -0.00038 -0.00084 2.65963 R11 2.83669 -0.00007 0.00035 0.00053 0.00072 2.83740 R12 2.65510 -0.00003 0.00054 0.00030 0.00080 2.65590 R13 2.80733 -0.00012 -0.00012 0.00039 0.00037 2.80771 R14 2.63625 -0.00011 -0.00009 -0.00028 -0.00031 2.63595 R15 2.05695 0.00000 0.00012 0.00001 0.00013 2.05708 R16 2.05800 -0.00001 -0.00004 -0.00005 -0.00010 2.05791 R17 2.09848 0.00003 0.00024 0.00025 0.00049 2.09897 R18 2.10020 0.00005 0.00075 0.00014 0.00090 2.10109 R19 2.09108 0.00005 0.00090 0.00022 0.00113 2.09220 R20 2.08662 0.00012 0.00040 0.00065 0.00105 2.08766 A1 1.96362 0.00014 -0.00484 -0.00034 -0.00509 1.95853 A2 1.87523 -0.00033 0.00279 0.00005 0.00288 1.87811 A3 1.70170 0.00012 0.00105 -0.00081 -0.00041 1.70129 A4 2.15807 -0.00013 -0.00018 -0.00129 -0.00274 2.15533 A5 2.09280 -0.00001 -0.00041 -0.00011 -0.00051 2.09229 A6 2.09500 0.00000 0.00009 0.00005 0.00013 2.09513 A7 2.09538 0.00001 0.00032 0.00006 0.00038 2.09575 A8 2.10361 -0.00003 0.00092 0.00034 0.00110 2.10472 A9 2.08725 0.00002 -0.00052 -0.00021 -0.00064 2.08661 A10 2.09232 0.00001 -0.00040 -0.00014 -0.00046 2.09186 A11 2.08584 0.00003 -0.00047 -0.00026 -0.00057 2.08527 A12 2.06621 -0.00025 -0.00466 -0.00259 -0.00663 2.05958 A13 2.13086 0.00023 0.00504 0.00288 0.00712 2.13798 A14 2.08797 0.00006 -0.00065 -0.00014 -0.00074 2.08723 A15 2.09465 0.00005 0.00441 0.00174 0.00560 2.10025 A16 2.10047 -0.00010 -0.00367 -0.00160 -0.00479 2.09567 A17 2.10063 -0.00003 0.00105 0.00035 0.00128 2.10191 A18 2.09152 0.00001 -0.00041 -0.00016 -0.00051 2.09102 A19 2.09103 0.00002 -0.00064 -0.00018 -0.00077 2.09026 A20 2.09536 -0.00001 -0.00050 -0.00018 -0.00064 2.09472 A21 2.09404 0.00001 0.00033 0.00008 0.00039 2.09444 A22 2.09376 0.00000 0.00018 0.00010 0.00025 2.09402 A23 2.03164 -0.00018 0.00457 0.00117 0.00455 2.03619 A24 1.81695 0.00016 0.00206 0.00218 0.00469 1.82164 A25 1.81296 0.00001 -0.00311 -0.00208 -0.00489 1.80807 A26 1.95476 -0.00016 -0.00111 -0.00152 -0.00239 1.95237 A27 1.93032 0.00018 -0.00242 0.00017 -0.00196 1.92836 A28 1.90770 0.00002 0.00000 0.00011 0.00004 1.90773 A29 1.90396 -0.00023 0.00951 0.00157 0.01078 1.91474 A30 1.88773 0.00022 -0.00265 0.00051 -0.00213 1.88560 A31 1.91248 -0.00004 -0.00237 -0.00048 -0.00268 1.90980 A32 1.93963 0.00003 -0.00236 -0.00084 -0.00319 1.93645 A33 1.96278 0.00005 -0.00229 -0.00072 -0.00287 1.95990 A34 1.85547 -0.00001 -0.00022 -0.00005 -0.00033 1.85514 D1 1.27309 -0.00039 -0.02422 -0.01945 -0.04368 1.22941 D2 -0.68947 -0.00012 -0.02638 -0.01899 -0.04513 -0.73460 D3 -1.02287 0.00000 -0.00997 -0.00052 -0.01055 -1.03341 D4 -3.13468 -0.00003 -0.01113 -0.00074 -0.01177 3.13673 D5 1.13284 -0.00011 -0.00813 -0.00071 -0.00880 1.12404 D6 1.01031 0.00011 -0.01397 -0.00121 -0.01540 0.99491 D7 -1.10151 0.00008 -0.01513 -0.00143 -0.01662 -1.11813 D8 -3.11717 -0.00001 -0.01213 -0.00140 -0.01365 -3.13082 D9 0.02256 0.00005 0.05320 0.03057 0.08375 0.10630 D10 -2.13778 0.00025 0.05018 0.03011 0.08030 -2.05747 D11 2.14871 0.00017 0.05059 0.02996 0.08037 2.22908 D12 -0.01247 0.00007 -0.00174 0.00025 -0.00151 -0.01398 D13 3.12872 -0.00003 -0.00197 0.00098 -0.00102 3.12771 D14 3.13550 0.00007 -0.00233 0.00003 -0.00231 3.13320 D15 -0.00649 -0.00002 -0.00257 0.00077 -0.00181 -0.00830 D16 -0.00249 0.00002 -0.00193 -0.00006 -0.00199 -0.00448 D17 -3.13751 0.00000 -0.00233 -0.00021 -0.00252 -3.14003 D18 3.13272 0.00002 -0.00133 0.00015 -0.00120 3.13152 D19 -0.00229 0.00000 -0.00174 0.00001 -0.00173 -0.00403 D20 0.01777 -0.00010 0.00472 -0.00022 0.00453 0.02230 D21 -3.09918 -0.00019 0.00924 -0.00155 0.00763 -3.09156 D22 -3.12342 0.00000 0.00496 -0.00096 0.00403 -3.11939 D23 0.04281 -0.00010 0.00948 -0.00229 0.00713 0.04994 D24 -0.00820 0.00004 -0.00406 0.00002 -0.00403 -0.01223 D25 3.11811 -0.00002 0.00157 0.00068 0.00225 3.12036 D26 3.10781 0.00013 -0.00886 0.00131 -0.00749 3.10032 D27 -0.04907 0.00007 -0.00324 0.00197 -0.00120 -0.05027 D28 -2.68577 0.00006 -0.04409 -0.02060 -0.06479 -2.75056 D29 -0.59827 0.00002 -0.03882 -0.01801 -0.05699 -0.65527 D30 1.53434 0.00005 -0.04133 -0.01881 -0.06000 1.47434 D31 0.48113 -0.00003 -0.03938 -0.02191 -0.06146 0.41966 D32 2.56863 -0.00008 -0.03411 -0.01933 -0.05367 2.51495 D33 -1.58194 -0.00005 -0.03662 -0.02012 -0.05668 -1.63863 D34 -0.00660 0.00005 0.00044 0.00017 0.00059 -0.00601 D35 3.13147 -0.00002 0.00026 0.00101 0.00125 3.13272 D36 -3.13286 0.00010 -0.00530 -0.00053 -0.00578 -3.13864 D37 0.00521 0.00003 -0.00548 0.00032 -0.00511 0.00010 D38 -0.74342 -0.00012 0.02684 0.00805 0.03506 -0.70836 D39 1.33640 0.00002 0.02817 0.00916 0.03733 1.37373 D40 -2.86896 0.00005 0.02470 0.00804 0.03282 -2.83614 D41 2.38278 -0.00018 0.03254 0.00873 0.04142 2.42419 D42 -1.82058 -0.00004 0.03387 0.00984 0.04368 -1.77690 D43 0.25724 -0.00001 0.03040 0.00872 0.03917 0.29641 D44 0.01201 -0.00008 0.00257 -0.00014 0.00245 0.01446 D45 -3.13615 -0.00006 0.00297 0.00000 0.00298 -3.13317 D46 -3.12605 -0.00001 0.00275 -0.00099 0.00178 -3.12427 D47 0.00896 0.00001 0.00315 -0.00084 0.00232 0.01128 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.105670 0.001800 NO RMS Displacement 0.030711 0.001200 NO Predicted change in Energy=-2.450330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.013806 0.445905 0.067947 2 8 0 -1.205135 -0.177771 -1.236724 3 8 0 -1.436331 2.062238 0.063476 4 6 0 -6.166433 0.886446 -0.511312 5 6 0 -5.110409 1.796525 -0.566478 6 6 0 -3.863056 1.478582 -0.005626 7 6 0 -3.673585 0.218853 0.592701 8 6 0 -4.738707 -0.697167 0.633810 9 6 0 -5.979986 -0.362091 0.092841 10 1 0 -2.807381 3.108638 -0.984767 11 1 0 -7.131834 1.145262 -0.942046 12 1 0 -5.257668 2.762098 -1.049674 13 6 0 -2.787275 2.525486 -0.039653 14 6 0 -2.353669 -0.147766 1.167972 15 1 0 -4.593668 -1.675608 1.088323 16 1 0 -6.802472 -1.074546 0.135717 17 1 0 -2.892162 3.219402 0.822721 18 1 0 -2.212224 0.317709 2.162506 19 1 0 -2.250010 -1.237331 1.318179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458680 0.000000 3 O 1.670652 2.600310 0.000000 4 C 5.203766 5.125745 4.907823 0.000000 5 C 4.359911 4.426991 3.737150 1.395161 0.000000 6 C 3.031511 3.365064 2.496882 2.431438 1.404113 7 C 2.720540 3.097960 2.946770 2.806923 2.428417 8 C 3.937220 4.031725 4.341115 2.420235 2.792375 9 C 5.031542 4.959932 5.150052 1.399503 2.418779 10 H 3.378648 3.664854 2.018301 4.055309 2.683383 11 H 6.240148 6.079722 5.855823 1.088355 2.156700 12 H 4.962277 5.010074 4.041227 2.152617 1.089722 13 C 2.735219 3.353169 1.431881 3.785185 2.491161 14 C 1.832411 2.665070 2.635439 4.292640 3.793178 15 H 4.284553 4.373960 4.999058 3.405370 3.880863 16 H 5.985400 5.832494 6.216116 2.160714 3.405761 17 H 3.433685 4.316035 2.008712 4.235939 2.979106 18 H 2.416571 3.579734 2.837484 4.807134 4.246614 19 H 2.434042 2.956681 3.622638 4.816206 4.575817 6 7 8 9 10 6 C 0.000000 7 C 1.407414 0.000000 8 C 2.430952 1.405442 0.000000 9 C 2.806985 2.430399 1.394882 0.000000 10 H 2.174913 3.404346 4.564424 4.824171 0.000000 11 H 3.416562 3.895275 3.406600 2.160986 4.749481 12 H 2.163883 3.416842 3.882004 3.404063 2.475522 13 C 1.501489 2.550680 3.827157 4.306862 1.110726 14 C 2.510098 1.485774 2.505110 3.788406 3.929924 15 H 3.417519 2.163603 1.088561 2.153646 5.511582 16 H 3.895974 3.416380 2.156302 1.088997 5.891967 17 H 2.158529 3.109152 4.334159 4.784818 1.812863 18 H 2.962038 2.147007 3.122500 4.352204 4.248390 19 H 3.424991 2.161794 2.636997 4.022464 4.949916 11 12 13 14 15 11 H 0.000000 12 H 2.477547 0.000000 13 C 4.646991 2.679360 0.000000 14 C 5.380981 4.671025 2.965239 0.000000 15 H 4.303719 4.970429 4.710051 2.712608 0.000000 16 H 2.489499 4.302489 5.395627 4.660078 2.479425 17 H 5.038976 3.051329 1.111850 3.427389 5.189104 18 H 5.875853 5.056468 3.170877 1.107146 3.286101 19 H 5.883670 5.536079 4.036229 1.104744 2.395340 16 17 18 19 16 H 0.000000 17 H 5.848119 0.000000 18 H 5.207363 3.267593 0.000000 19 H 4.706339 4.529935 1.769877 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 16 0 -2.140557 -0.392890 0.075749 2 8 0 -1.903301 -0.654957 1.490944 3 8 0 -1.816123 1.193400 -0.335963 4 6 0 2.979941 0.470530 0.413678 5 6 0 1.871415 1.303768 0.260837 6 6 0 0.641755 0.784416 -0.174756 7 6 0 0.524502 -0.594228 -0.432449 8 6 0 1.642560 -1.429139 -0.264709 9 6 0 2.864993 -0.898604 0.147465 10 1 0 -0.503609 2.546487 0.385150 11 1 0 3.930858 0.883950 0.744368 12 1 0 1.963480 2.366812 0.482099 13 6 0 -0.494872 1.743358 -0.382065 14 6 0 -0.774752 -1.168346 -0.868168 15 1 0 1.553679 -2.497243 -0.455027 16 1 0 3.728590 -1.551064 0.267509 17 1 0 -0.437733 2.201748 -1.393413 18 1 0 -0.950617 -0.977933 -1.944544 19 1 0 -0.813605 -2.264584 -0.736976 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108521 0.7717406 0.6464607 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9490349745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006815 0.001768 -0.000018 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) = -0.773073720493E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000060627 -0.000089780 -0.000353368 2 8 -0.000331261 -0.000570894 -0.000286165 3 8 -0.000104582 0.000507179 0.001031211 4 6 0.000174391 0.000089504 -0.000150954 5 6 -0.000206275 0.000127163 0.000042131 6 6 0.000215764 -0.000365318 0.000642288 7 6 -0.000013149 0.000381013 -0.000245401 8 6 -0.000073346 -0.000083637 -0.000067744 9 6 0.000196349 -0.000137117 -0.000054189 10 1 -0.000199097 -0.000193649 -0.000124507 11 1 0.000011667 -0.000024453 -0.000028275 12 1 -0.000018506 0.000033407 0.000093064 13 6 -0.000018779 0.000210347 -0.000576197 14 6 0.000213195 0.000088729 0.000200294 15 1 0.000007106 0.000021032 0.000028619 16 1 0.000026536 -0.000013856 -0.000069579 17 1 0.000162519 0.000140304 -0.000093619 18 1 -0.000090646 -0.000036243 0.000006811 19 1 -0.000012513 -0.000083731 0.000005582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031211 RMS 0.000252559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592909 RMS 0.000180491 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.55D-05 DEPred=-2.45D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 6.1871D-01 7.0644D-01 Trust test= 1.45D+00 RLast= 2.35D-01 DXMaxT set to 6.19D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01514 0.01641 0.01810 Eigenvalues --- 0.02085 0.02119 0.02120 0.02137 0.02247 Eigenvalues --- 0.02960 0.04593 0.06242 0.06733 0.07197 Eigenvalues --- 0.08843 0.09685 0.10478 0.12395 0.12422 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.17925 Eigenvalues --- 0.21582 0.21998 0.22241 0.22776 0.23820 Eigenvalues --- 0.24589 0.27244 0.31510 0.32552 0.32581 Eigenvalues --- 0.33126 0.33318 0.34460 0.34869 0.34923 Eigenvalues --- 0.35000 0.35002 0.39228 0.40796 0.41114 Eigenvalues --- 0.41646 0.44446 0.45539 0.45820 0.46999 Eigenvalues --- 0.93889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-7.74617006D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.89963 9.06207 -2.23495 -2.95504 1.02755 Iteration 1 RMS(Cart)= 0.05516258 RMS(Int)= 0.00248081 Iteration 2 RMS(Cart)= 0.00278410 RMS(Int)= 0.00101776 Iteration 3 RMS(Cart)= 0.00000591 RMS(Int)= 0.00101776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75651 0.00054 -0.00185 0.00043 -0.00142 2.75509 R2 3.15708 0.00058 -0.00046 -0.00113 -0.00142 3.15566 R3 3.46276 -0.00019 0.00663 -0.00199 0.00535 3.46811 R4 2.70586 0.00000 0.00417 -0.00137 0.00229 2.70815 R5 2.63647 -0.00016 0.00135 -0.00056 0.00096 2.63743 R6 2.64468 0.00006 -0.00030 -0.00006 0.00007 2.64475 R7 2.05669 0.00000 0.00010 -0.00009 0.00002 2.05671 R8 2.65339 0.00008 -0.00188 -0.00022 -0.00235 2.65104 R9 2.05928 -0.00001 -0.00017 0.00000 -0.00017 2.05911 R10 2.65963 -0.00024 0.00294 -0.00199 0.00022 2.65985 R11 2.83740 -0.00003 -0.00162 -0.00049 -0.00281 2.83459 R12 2.65590 -0.00001 -0.00143 -0.00032 -0.00193 2.65397 R13 2.80771 -0.00010 -0.00193 0.00030 -0.00121 2.80649 R14 2.63595 -0.00016 0.00117 -0.00049 0.00094 2.63688 R15 2.05708 -0.00001 -0.00012 -0.00005 -0.00018 2.05691 R16 2.05791 -0.00001 0.00028 -0.00014 0.00014 2.05804 R17 2.09897 0.00001 -0.00126 0.00064 -0.00062 2.09834 R18 2.10109 0.00000 -0.00125 0.00031 -0.00093 2.10016 R19 2.09220 -0.00002 -0.00168 0.00058 -0.00110 2.09110 R20 2.08766 0.00008 -0.00314 0.00178 -0.00135 2.08631 A1 1.95853 0.00028 0.00590 -0.00059 0.00569 1.96423 A2 1.87811 -0.00052 -0.00373 -0.00003 -0.00355 1.87456 A3 1.70129 0.00021 0.00578 -0.00205 0.00112 1.70242 A4 2.15533 -0.00022 0.01204 -0.00175 0.00495 2.16028 A5 2.09229 0.00001 0.00089 -0.00018 0.00076 2.09305 A6 2.09513 0.00001 -0.00032 -0.00013 -0.00048 2.09465 A7 2.09575 -0.00001 -0.00057 0.00031 -0.00028 2.09547 A8 2.10472 -0.00004 -0.00175 0.00004 -0.00235 2.10237 A9 2.08661 0.00003 0.00102 -0.00021 0.00113 2.08774 A10 2.09186 0.00001 0.00072 0.00017 0.00122 2.09307 A11 2.08527 0.00000 0.00087 0.00015 0.00169 2.08696 A12 2.05958 -0.00033 0.01337 -0.00229 0.01361 2.07320 A13 2.13798 0.00033 -0.01422 0.00206 -0.01538 2.12260 A14 2.08723 0.00006 0.00104 0.00015 0.00138 2.08861 A15 2.10025 0.00013 -0.00980 0.00020 -0.01183 2.08842 A16 2.09567 -0.00019 0.00874 -0.00033 0.01036 2.10603 A17 2.10191 -0.00004 -0.00209 0.00008 -0.00248 2.09943 A18 2.09102 0.00000 0.00096 0.00009 0.00129 2.09230 A19 2.09026 0.00004 0.00112 -0.00017 0.00119 2.09145 A20 2.09472 0.00001 0.00117 -0.00025 0.00105 2.09577 A21 2.09444 -0.00001 -0.00062 0.00029 -0.00039 2.09405 A22 2.09402 0.00001 -0.00055 -0.00004 -0.00066 2.09335 A23 2.03619 -0.00028 -0.00446 -0.00035 -0.00964 2.02655 A24 1.82164 0.00022 -0.01410 0.00306 -0.00914 1.81250 A25 1.80807 0.00000 0.01116 -0.00134 0.01098 1.81905 A26 1.95237 -0.00023 0.00680 -0.00168 0.00613 1.95850 A27 1.92836 0.00030 0.00052 0.00023 0.00185 1.93020 A28 1.90773 0.00001 -0.00009 0.00026 -0.00013 1.90760 A29 1.91474 -0.00043 -0.01563 0.00047 -0.01625 1.89848 A30 1.88560 0.00034 0.00076 0.00242 0.00313 1.88873 A31 1.90980 0.00000 0.00318 -0.00125 0.00263 1.91242 A32 1.93645 0.00007 0.00649 -0.00101 0.00552 1.94196 A33 1.95990 0.00010 0.00487 -0.00081 0.00458 1.96448 A34 1.85514 -0.00005 0.00091 0.00028 0.00099 1.85613 D1 1.22941 -0.00059 0.11114 -0.01823 0.09282 1.32223 D2 -0.73460 -0.00020 0.11058 -0.01700 0.09447 -0.64013 D3 -1.03341 -0.00005 0.01349 0.00352 0.01676 -1.01665 D4 3.13673 -0.00009 0.01442 0.00298 0.01780 -3.12866 D5 1.12404 -0.00021 0.01136 0.00199 0.01351 1.13755 D6 0.99491 0.00019 0.02123 0.00201 0.02237 1.01728 D7 -1.11813 0.00015 0.02216 0.00147 0.02341 -1.09473 D8 -3.13082 0.00003 0.01910 0.00048 0.01912 -3.11170 D9 0.10630 0.00001 -0.19136 0.02330 -0.16798 -0.06168 D10 -2.05747 0.00032 -0.18612 0.02333 -0.16273 -2.22021 D11 2.22908 0.00023 -0.18502 0.02240 -0.16332 2.06576 D12 -0.01398 0.00010 0.00030 0.00046 0.00067 -0.01331 D13 3.12771 -0.00002 -0.00221 0.00195 -0.00036 3.12735 D14 3.13320 0.00011 0.00134 -0.00012 0.00119 3.13438 D15 -0.00830 -0.00001 -0.00118 0.00137 0.00016 -0.00815 D16 -0.00448 0.00004 0.00235 -0.00080 0.00155 -0.00293 D17 -3.14003 0.00002 0.00247 -0.00084 0.00170 -3.13833 D18 3.13152 0.00003 0.00132 -0.00022 0.00103 3.13256 D19 -0.00403 0.00001 0.00144 -0.00026 0.00118 -0.00284 D20 0.02230 -0.00016 -0.00358 0.00020 -0.00327 0.01903 D21 -3.09156 -0.00031 -0.00302 0.00307 -0.00020 -3.09176 D22 -3.11939 -0.00003 -0.00105 -0.00130 -0.00224 -3.12162 D23 0.04994 -0.00018 -0.00050 0.00157 0.00083 0.05077 D24 -0.01223 0.00007 0.00414 -0.00050 0.00364 -0.00860 D25 3.12036 -0.00001 -0.00599 0.00179 -0.00424 3.11613 D26 3.10032 0.00021 0.00420 -0.00359 0.00097 3.10129 D27 -0.05027 0.00013 -0.00592 -0.00129 -0.00690 -0.05717 D28 -2.75056 0.00014 0.13934 -0.01649 0.12234 -2.62822 D29 -0.65527 0.00003 0.12238 -0.01399 0.10775 -0.54752 D30 1.47434 0.00010 0.12728 -0.01466 0.11317 1.58751 D31 0.41966 -0.00001 0.13953 -0.01349 0.12517 0.54483 D32 2.51495 -0.00011 0.12257 -0.01099 0.11058 2.62554 D33 -1.63863 -0.00005 0.12747 -0.01166 0.11600 -1.52262 D34 -0.00601 0.00007 -0.00155 0.00016 -0.00148 -0.00749 D35 3.13272 -0.00003 -0.00436 0.00203 -0.00242 3.13029 D36 -3.13864 0.00015 0.00850 -0.00213 0.00659 -3.13204 D37 0.00010 0.00005 0.00569 -0.00027 0.00565 0.00574 D38 -0.70836 -0.00023 -0.06465 0.00560 -0.05822 -0.76658 D39 1.37373 -0.00004 -0.06965 0.00827 -0.06131 1.31241 D40 -2.83614 0.00001 -0.06097 0.00741 -0.05320 -2.88934 D41 2.42419 -0.00031 -0.07481 0.00791 -0.06622 2.35797 D42 -1.77690 -0.00011 -0.07980 0.01058 -0.06932 -1.84622 D43 0.29641 -0.00007 -0.07112 0.00972 -0.06120 0.23521 D44 0.01446 -0.00013 -0.00173 0.00049 -0.00114 0.01332 D45 -3.13317 -0.00010 -0.00186 0.00054 -0.00129 -3.13446 D46 -3.12427 -0.00003 0.00107 -0.00137 -0.00020 -3.12447 D47 0.01128 0.00000 0.00095 -0.00133 -0.00035 0.01094 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.197860 0.001800 NO RMS Displacement 0.055367 0.001200 NO Predicted change in Energy=-1.717667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.039842 0.416668 0.016864 2 8 0 -1.280668 -0.264303 -1.249562 3 8 0 -1.440133 2.036842 -0.041227 4 6 0 -6.157467 0.877138 -0.533238 5 6 0 -5.108479 1.796795 -0.574952 6 6 0 -3.867322 1.486363 0.000554 7 6 0 -3.676008 0.228733 0.602977 8 6 0 -4.732000 -0.696755 0.630476 9 6 0 -5.968469 -0.370475 0.072117 10 1 0 -2.849805 3.189889 -0.896682 11 1 0 -7.119451 1.128111 -0.976109 12 1 0 -5.257011 2.761513 -1.059267 13 6 0 -2.786573 2.526510 -0.008477 14 6 0 -2.352942 -0.114158 1.183961 15 1 0 -4.584635 -1.674241 1.086073 16 1 0 -6.785458 -1.089974 0.102497 17 1 0 -2.830318 3.143674 0.914727 18 1 0 -2.190582 0.405902 2.147112 19 1 0 -2.248646 -1.193367 1.392070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457928 0.000000 3 O 1.669902 2.603991 0.000000 4 C 5.167662 5.059563 4.882646 0.000000 5 C 4.336912 4.399473 3.714733 1.395667 0.000000 6 C 3.023104 3.364283 2.489180 2.429167 1.402870 7 C 2.707068 3.068002 2.946759 2.805184 2.428644 8 C 3.904902 3.953890 4.331296 2.421431 2.795101 9 C 4.991394 4.871712 5.129702 1.399541 2.419782 10 H 3.435300 3.810270 2.012087 4.052349 2.673168 11 H 6.201112 6.008742 5.827044 1.088363 2.156867 12 H 4.943771 5.000308 4.016231 2.153694 1.089635 13 C 2.739187 3.405390 1.433090 3.789291 2.498925 14 C 1.835245 2.663522 2.638391 4.290204 3.786621 15 H 4.252136 4.284776 4.993078 3.406685 3.883492 16 H 5.940489 5.728220 6.194363 2.160570 3.406558 17 H 3.383567 4.324335 2.017806 4.278283 3.036979 18 H 2.421213 3.579736 2.830542 4.810667 4.225913 19 H 2.438157 2.962830 3.625229 4.824177 4.581363 6 7 8 9 10 6 C 0.000000 7 C 1.407532 0.000000 8 C 2.431147 1.404423 0.000000 9 C 2.804957 2.428217 1.395378 0.000000 10 H 2.177699 3.420531 4.580488 4.831234 0.000000 11 H 3.414463 3.893545 3.407517 2.160856 4.742058 12 H 2.163438 3.417251 3.884648 3.405225 2.450424 13 C 1.500002 2.538651 3.818689 4.303891 1.110396 14 C 2.501093 1.485133 2.511111 3.791296 3.936074 15 H 3.417938 2.163399 1.088468 2.154740 5.531790 16 H 3.894024 3.414404 2.156403 1.089070 5.899572 17 H 2.158187 3.051108 4.294891 4.786149 1.812104 18 H 2.930284 2.149937 3.158297 4.379588 4.177300 19 H 3.425986 2.163885 2.644559 4.031936 4.981235 11 12 13 14 15 11 H 0.000000 12 H 2.478629 0.000000 13 C 4.654639 2.694894 0.000000 14 C 5.378544 4.662100 2.929688 0.000000 15 H 4.304772 4.972976 4.698656 2.724682 0.000000 16 H 2.488944 4.303464 5.392806 4.665724 2.480405 17 H 5.102393 3.151434 1.111355 3.303611 5.130233 18 H 5.879612 5.023222 3.082003 1.106563 3.344292 19 H 5.892561 5.540793 4.011032 1.104028 2.404520 16 17 18 19 16 H 0.000000 17 H 5.850353 0.000000 18 H 5.246997 3.069760 0.000000 19 H 4.717664 4.401832 1.769497 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 16 0 -2.124889 -0.392532 0.096422 2 8 0 -1.843161 -0.737594 1.484629 3 8 0 -1.813917 1.213329 -0.239847 4 6 0 2.961434 0.454270 0.438444 5 6 0 1.863701 1.300835 0.276596 6 6 0 0.639678 0.797124 -0.188258 7 6 0 0.515798 -0.576276 -0.470345 8 6 0 1.620888 -1.424732 -0.293417 9 6 0 2.839308 -0.909997 0.151084 10 1 0 -0.467003 2.609792 0.293264 11 1 0 3.909559 0.853971 0.793173 12 1 0 1.960570 2.359757 0.514513 13 6 0 -0.496479 1.751041 -0.410054 14 6 0 -0.788245 -1.117073 -0.931463 15 1 0 1.525973 -2.489111 -0.500422 16 1 0 3.694446 -1.571968 0.279955 17 1 0 -0.489507 2.131187 -1.454349 18 1 0 -0.981862 -0.851454 -1.988081 19 1 0 -0.833813 -2.218693 -0.874591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9865495 0.7814781 0.6544500 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3117164142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.011283 -0.002696 0.000120 Ang= -1.33 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) = -0.771992058753E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000148204 -0.000217952 -0.000023718 2 8 -0.000227569 -0.000508769 -0.000360755 3 8 0.000356614 0.000812254 0.000602493 4 6 0.000125598 0.000020091 -0.000094073 5 6 -0.000386973 0.000119719 -0.000139114 6 6 -0.000226075 0.000126570 0.000494337 7 6 0.000009325 -0.000119846 0.000174642 8 6 -0.000162915 -0.000191521 -0.000021478 9 6 0.000175853 -0.000054495 -0.000039819 10 1 -0.000139348 -0.000115112 -0.000074487 11 1 0.000015481 -0.000036995 -0.000027206 12 1 -0.000013393 0.000010317 0.000065700 13 6 0.000056936 0.000505876 -0.000601900 14 6 0.000308231 -0.000258021 0.000188321 15 1 0.000001124 0.000026066 0.000015825 16 1 0.000025481 -0.000000969 -0.000056389 17 1 0.000118154 0.000116469 -0.000095230 18 1 -0.000136162 -0.000113495 -0.000021962 19 1 -0.000048565 -0.000120187 0.000014814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812254 RMS 0.000239837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000915093 RMS 0.000191202 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.08D-04 DEPred=-1.72D-04 R=-6.30D-01 Trust test=-6.30D-01 RLast= 4.54D-01 DXMaxT set to 3.09D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00733 0.01443 0.01617 0.01848 Eigenvalues --- 0.01982 0.02088 0.02119 0.02121 0.02137 Eigenvalues --- 0.02686 0.04443 0.05961 0.06439 0.07106 Eigenvalues --- 0.07613 0.09511 0.10395 0.12316 0.12372 Eigenvalues --- 0.14651 0.15997 0.16000 0.16000 0.16004 Eigenvalues --- 0.21415 0.21720 0.22002 0.22650 0.23605 Eigenvalues --- 0.24522 0.24716 0.32407 0.32463 0.32587 Eigenvalues --- 0.32955 0.33231 0.34160 0.34869 0.34920 Eigenvalues --- 0.35000 0.35002 0.37412 0.39686 0.41470 Eigenvalues --- 0.43715 0.45112 0.45797 0.46248 0.57414 Eigenvalues --- 0.92535 Eigenvalue 1 is 6.33D-05 Eigenvector: D9 D11 D10 D31 D28 1 0.37931 0.37426 0.37165 -0.27438 -0.26472 D33 D30 D32 D29 D2 1 -0.25713 -0.24747 -0.24383 -0.23417 -0.22974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.88851737D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.134D+01 DidBck=T Rises=F En-DIIS coefs: 0.29642 0.00000 0.00000 0.00000 0.70358 Iteration 1 RMS(Cart)= 0.11385599 RMS(Int)= 0.24545636 Iteration 2 RMS(Cart)= 0.09645466 RMS(Int)= 0.17567045 Iteration 3 RMS(Cart)= 0.06952718 RMS(Int)= 0.11148843 Iteration 4 RMS(Cart)= 0.06655078 RMS(Int)= 0.05674386 Iteration 5 RMS(Cart)= 0.03860173 RMS(Int)= 0.03402296 Iteration 6 RMS(Cart)= 0.00794981 RMS(Int)= 0.03349741 Iteration 7 RMS(Cart)= 0.00028960 RMS(Int)= 0.03349684 Iteration 8 RMS(Cart)= 0.00001242 RMS(Int)= 0.03349683 Iteration 9 RMS(Cart)= 0.00000094 RMS(Int)= 0.03349683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75509 0.00059 0.00095 0.01336 0.01430 2.76939 R2 3.15566 0.00092 0.00256 0.01809 0.00754 3.16319 R3 3.46811 0.00010 0.00143 -0.03688 -0.00908 3.45903 R4 2.70815 0.00039 0.00129 -0.01003 -0.03841 2.66974 R5 2.63743 -0.00008 -0.00032 -0.00843 -0.00448 2.63294 R6 2.64475 0.00005 0.00013 -0.00019 0.01283 2.65758 R7 2.05671 -0.00001 0.00002 0.00015 0.00017 2.05688 R8 2.65104 0.00031 0.00061 0.01709 0.00915 2.66020 R9 2.05911 -0.00002 -0.00012 0.00062 0.00050 2.05962 R10 2.65985 0.00055 0.00064 -0.00452 -0.01171 2.64814 R11 2.83459 0.00055 0.00116 0.02030 -0.00596 2.82864 R12 2.65397 0.00009 0.00031 0.01378 0.00990 2.66387 R13 2.80649 0.00010 0.00065 0.00548 0.03904 2.84553 R14 2.63688 -0.00012 -0.00037 -0.00840 -0.00021 2.63667 R15 2.05691 -0.00002 -0.00007 0.00101 0.00094 2.05784 R16 2.05804 -0.00002 0.00001 -0.00069 -0.00069 2.05736 R17 2.09834 0.00000 -0.00010 0.00319 0.00308 2.10143 R18 2.10016 -0.00002 -0.00062 0.00332 0.00270 2.10286 R19 2.09110 -0.00009 -0.00079 0.00406 0.00326 2.09436 R20 2.08631 0.00012 -0.00010 0.00636 0.00626 2.09258 A1 1.96423 0.00011 0.00422 -0.02032 -0.00528 1.95894 A2 1.87456 -0.00039 -0.00253 0.01472 0.00179 1.87635 A3 1.70242 0.00043 -0.00162 -0.02015 -0.11394 1.58848 A4 2.16028 -0.00028 -0.00158 -0.02356 -0.18537 1.97491 A5 2.09305 0.00010 0.00022 -0.00525 -0.00310 2.08995 A6 2.09465 -0.00003 0.00015 0.00445 0.00363 2.09828 A7 2.09547 -0.00007 -0.00037 0.00082 -0.00052 2.09495 A8 2.10237 -0.00005 -0.00001 0.01838 -0.00148 2.10089 A9 2.08774 0.00003 0.00014 -0.00780 0.00226 2.09000 A10 2.09307 0.00002 -0.00013 -0.01057 -0.00079 2.09228 A11 2.08696 -0.00013 -0.00034 -0.01454 0.01002 2.09698 A12 2.07320 -0.00010 -0.00066 -0.10502 -0.02479 2.04841 A13 2.12260 0.00024 0.00120 0.12046 0.01510 2.13770 A14 2.08861 0.00000 0.00019 -0.00726 -0.00932 2.07929 A15 2.08842 0.00016 0.00021 0.08337 0.03785 2.12627 A16 2.10603 -0.00016 -0.00049 -0.07547 -0.02867 2.07736 A17 2.09943 -0.00003 -0.00017 0.01725 0.00589 2.10531 A18 2.09230 0.00001 -0.00014 -0.01044 -0.00499 2.08732 A19 2.09145 0.00003 0.00031 -0.00679 -0.00090 2.09055 A20 2.09577 0.00012 0.00019 -0.00829 -0.00183 2.09394 A21 2.09405 -0.00007 -0.00031 0.00213 -0.00131 2.09273 A22 2.09335 -0.00005 0.00012 0.00617 0.00315 2.09650 A23 2.02655 -0.00023 -0.00091 0.08343 -0.08431 1.94224 A24 1.81250 0.00019 0.00128 0.06147 0.11284 1.92534 A25 1.81905 -0.00003 -0.00131 -0.08471 -0.02920 1.78985 A26 1.95850 -0.00012 -0.00178 -0.05757 -0.04245 1.91605 A27 1.93020 0.00021 0.00258 -0.00377 0.05673 1.98693 A28 1.90760 -0.00002 0.00013 0.00052 -0.00777 1.89983 A29 1.89848 -0.00034 -0.00542 0.08338 0.05818 1.95667 A30 1.88873 0.00025 0.00216 -0.01386 -0.00841 1.88032 A31 1.91242 0.00010 0.00202 -0.00909 0.00163 1.91405 A32 1.94196 -0.00001 0.00077 -0.03079 -0.03461 1.90736 A33 1.96448 0.00008 0.00088 -0.02643 -0.01133 1.95315 A34 1.85613 -0.00005 -0.00013 -0.00562 -0.00847 1.84767 D1 1.32223 -0.00031 -0.01349 -0.73611 -0.73836 0.58388 D2 -0.64013 -0.00012 -0.01114 -0.73616 -0.68551 -1.32564 D3 -1.01665 -0.00013 0.00570 -0.04750 -0.04700 -1.06365 D4 -3.12866 -0.00006 0.00669 -0.05109 -0.03419 3.12034 D5 1.13755 -0.00019 0.00456 -0.03190 -0.02042 1.11713 D6 1.01728 0.00005 0.00886 -0.07359 -0.09589 0.92138 D7 -1.09473 0.00012 0.00985 -0.07718 -0.08308 -1.17781 D8 -3.11170 -0.00001 0.00772 -0.05799 -0.06932 3.10217 D9 -0.06168 0.00006 0.01055 1.21583 1.16991 1.10823 D10 -2.22021 0.00022 0.01243 1.19103 1.19729 -1.02291 D11 2.06576 0.00017 0.01230 1.19915 1.17323 -3.04420 D12 -0.01331 0.00006 0.00253 0.01117 0.01392 0.00061 D13 3.12735 -0.00004 0.00246 0.01942 0.02115 -3.13469 D14 3.13438 0.00009 0.00331 0.00855 0.01237 -3.13643 D15 -0.00815 -0.00002 0.00323 0.01681 0.01960 0.01146 D16 -0.00293 0.00002 0.00225 0.00220 0.00515 0.00222 D17 -3.13833 0.00002 0.00269 0.00067 0.00335 -3.13498 D18 3.13256 0.00000 0.00148 0.00483 0.00670 3.13926 D19 -0.00284 0.00000 0.00192 0.00330 0.00491 0.00206 D20 0.01903 -0.00009 -0.00579 -0.01313 -0.02033 -0.00129 D21 -3.09176 -0.00029 -0.01557 -0.04808 -0.06539 3.12604 D22 -3.12162 0.00001 -0.00571 -0.02142 -0.02757 3.13399 D23 0.05077 -0.00019 -0.01550 -0.05636 -0.07263 -0.02186 D24 -0.00860 0.00003 0.00428 0.00183 0.00777 -0.00083 D25 3.11613 -0.00008 -0.00094 0.04414 0.04957 -3.11749 D26 3.10129 0.00023 0.01432 0.03361 0.05449 -3.12740 D27 -0.05717 0.00012 0.00910 0.07592 0.09629 0.03912 D28 -2.62822 0.00006 0.00136 -0.84642 -0.82574 2.82922 D29 -0.54752 0.00005 0.00099 -0.74774 -0.76993 -1.31745 D30 1.58751 0.00010 0.00175 -0.79027 -0.77039 0.81712 D31 0.54483 -0.00014 -0.00861 -0.87952 -0.87182 -0.32699 D32 2.62554 -0.00014 -0.00898 -0.78084 -0.81601 1.80952 D33 -1.52262 -0.00010 -0.00822 -0.82337 -0.81647 -2.33909 D34 -0.00749 0.00005 0.00046 0.01161 0.01116 0.00367 D35 3.13029 -0.00003 0.00030 0.01698 0.01737 -3.13552 D36 -3.13204 0.00016 0.00573 -0.03270 -0.03011 3.12103 D37 0.00574 0.00008 0.00557 -0.02734 -0.02390 -0.01816 D38 -0.76658 -0.00001 -0.00927 0.33736 0.33479 -0.43179 D39 1.31241 0.00007 -0.00959 0.35455 0.33920 1.65161 D40 -2.88934 0.00005 -0.00862 0.30805 0.29851 -2.59083 D41 2.35797 -0.00012 -0.01453 0.38079 0.37674 2.73471 D42 -1.84622 -0.00004 -0.01485 0.39798 0.38114 -1.46508 D43 0.23521 -0.00006 -0.01389 0.35148 0.34045 0.57567 D44 0.01332 -0.00008 -0.00375 -0.01359 -0.01770 -0.00438 D45 -3.13446 -0.00008 -0.00419 -0.01208 -0.01591 3.13281 D46 -3.12447 0.00001 -0.00358 -0.01894 -0.02391 3.13481 D47 0.01094 0.00000 -0.00402 -0.01743 -0.02213 -0.01119 Item Value Threshold Converged? Maximum Force 0.000915 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 1.464299 0.001800 NO RMS Displacement 0.348203 0.001200 NO Predicted change in Energy=-8.319406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.950764 0.659652 0.296727 2 8 0 -0.987532 0.366995 -1.138781 3 8 0 -1.668649 2.126816 0.662759 4 6 0 -6.215586 0.942719 -0.397574 5 6 0 -5.140910 1.824223 -0.493974 6 6 0 -3.867376 1.447662 -0.027097 7 6 0 -3.671887 0.181397 0.540443 8 6 0 -4.764806 -0.703706 0.636696 9 6 0 -6.025506 -0.329758 0.170262 10 1 0 -2.425062 2.469401 -1.243489 11 1 0 -7.198169 1.234605 -0.763722 12 1 0 -5.289604 2.812799 -0.928132 13 6 0 -2.756733 2.439064 -0.182509 14 6 0 -2.333449 -0.249119 1.079560 15 1 0 -4.622615 -1.687415 1.081598 16 1 0 -6.862030 -1.022918 0.241252 17 1 0 -3.025370 3.469700 0.139854 18 1 0 -2.295770 -0.048105 2.168817 19 1 0 -2.173992 -1.339147 0.967221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.465498 0.000000 3 O 1.673890 2.608915 0.000000 4 C 5.317944 5.311628 4.816743 0.000000 5 C 4.420267 4.448577 3.672355 1.393294 0.000000 6 C 3.038495 3.270655 2.402405 2.430289 1.407715 7 C 2.773560 3.171751 2.795099 2.816006 2.434528 8 C 4.064633 4.308888 4.195083 2.425941 2.794690 9 C 5.171841 5.251689 5.025884 1.406331 2.421436 10 H 2.796607 2.549033 2.079256 4.173056 2.890305 11 H 6.362797 6.282151 5.779833 1.088453 2.157018 12 H 4.996184 4.953197 4.014078 2.153168 1.089902 13 C 2.580213 2.887560 1.412764 3.774779 2.481802 14 C 1.830439 2.666856 2.502148 4.321272 3.828393 15 H 4.428006 4.729113 4.842489 3.412201 3.883640 16 H 6.146314 6.192420 6.088488 2.165576 3.407201 17 H 3.496423 3.926127 1.979257 4.105111 2.754059 18 H 2.411364 3.581060 2.718781 4.788846 4.323296 19 H 2.437427 2.958691 3.515817 4.837774 4.576528 6 7 8 9 10 6 C 0.000000 7 C 1.401337 0.000000 8 C 2.423713 1.409660 0.000000 9 C 2.802802 2.436767 1.395264 0.000000 10 H 2.145654 3.157840 4.367849 4.774640 0.000000 11 H 3.417921 3.904453 3.411667 2.166724 4.953529 12 H 2.167532 3.420234 3.884573 3.409353 2.902236 13 C 1.496850 2.541108 3.818436 4.298337 1.112027 14 C 2.541002 1.505792 2.512823 3.803238 3.577052 15 H 3.410030 2.165454 1.088963 2.154500 5.245416 16 H 3.891494 3.422995 2.157920 1.088706 5.838444 17 H 2.196698 3.375114 4.548605 4.841242 1.809587 18 H 3.086957 2.144288 2.978817 4.240812 4.242450 19 H 3.409183 2.176668 2.688001 4.060563 4.410818 11 12 13 14 15 11 H 0.000000 12 H 2.482004 0.000000 13 C 4.638413 2.666658 0.000000 14 C 5.409679 4.705850 2.999720 0.000000 15 H 4.310091 4.973512 4.701842 2.703513 0.000000 16 H 2.493867 4.307285 5.386869 4.670072 2.482482 17 H 4.819165 2.588217 1.112786 3.897617 5.480321 18 H 5.854796 5.170968 3.453582 1.108290 3.046899 19 H 5.904465 5.526125 3.992036 1.107343 2.475909 16 17 18 19 16 H 0.000000 17 H 5.908795 0.000000 18 H 5.051386 4.126010 0.000000 19 H 4.754443 4.953221 1.767895 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 16 0 -2.199997 -0.369338 0.004474 2 8 0 -2.092476 -0.189242 1.454883 3 8 0 -1.641979 0.962352 -0.842359 4 6 0 3.028927 0.564089 0.264457 5 6 0 1.875500 1.336392 0.144366 6 6 0 0.632429 0.725020 -0.105952 7 6 0 0.546825 -0.667466 -0.237865 8 6 0 1.718759 -1.441576 -0.117588 9 6 0 2.949311 -0.833902 0.133881 10 1 0 -0.867825 1.952508 0.814017 11 1 0 3.988046 1.038941 0.462793 12 1 0 1.938167 2.420357 0.239121 13 6 0 -0.565935 1.616768 -0.202224 14 6 0 -0.757571 -1.358153 -0.536046 15 1 0 1.661764 -2.523785 -0.224433 16 1 0 3.847946 -1.440396 0.233380 17 1 0 -0.410247 2.511638 -0.845079 18 1 0 -0.846800 -1.515533 -1.629470 19 1 0 -0.804919 -2.366242 -0.080278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1695581 0.7494421 0.6350759 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9341612630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997169 0.074189 0.012138 -0.001864 Ang= 8.63 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) = -0.740177801990E-01 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003092221 -0.017711430 0.006974209 2 8 0.000714715 0.003198550 -0.000102062 3 8 0.012298829 0.014290218 -0.001140007 4 6 0.000950580 -0.004256384 0.001485400 5 6 -0.000329251 -0.002119977 0.001178644 6 6 -0.009276419 0.001675312 -0.000735226 7 6 0.006069422 -0.006186220 0.003787886 8 6 0.000066818 0.001091027 -0.000283141 9 6 0.001799019 0.003718517 -0.001428763 10 1 0.001506344 0.001418338 -0.001118418 11 1 0.000282246 -0.000253350 0.000360606 12 1 0.000306052 -0.000585807 -0.000101224 13 6 -0.007823773 0.009646902 -0.003881206 14 6 -0.006657748 -0.005174997 -0.003420406 15 1 -0.000115628 0.000252127 -0.000442104 16 1 0.000253516 0.000345119 0.000145592 17 1 -0.001811120 -0.001345915 -0.000253830 18 1 0.000145589 0.000606248 -0.000116339 19 1 -0.001471413 0.001391722 -0.000909613 ------------------------------------------------------------------- Cartesian Forces: Max 0.017711430 RMS 0.004655186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014161658 RMS 0.002995045 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.29D-03 DEPred=-8.32D-03 R=-3.95D-01 Trust test=-3.95D-01 RLast= 2.72D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54754. Iteration 1 RMS(Cart)= 0.09407003 RMS(Int)= 0.07652863 Iteration 2 RMS(Cart)= 0.06650136 RMS(Int)= 0.01714266 Iteration 3 RMS(Cart)= 0.01775923 RMS(Int)= 0.00612738 Iteration 4 RMS(Cart)= 0.00038503 RMS(Int)= 0.00611851 Iteration 5 RMS(Cart)= 0.00000160 RMS(Int)= 0.00611851 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00611851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76939 -0.00056 -0.00705 0.00000 -0.00705 2.76233 R2 3.16319 0.01416 -0.00335 0.00000 -0.00239 3.16080 R3 3.45903 0.00141 0.00204 0.00000 -0.00178 3.45725 R4 2.66974 0.01392 0.01978 0.00000 0.02492 2.69465 R5 2.63294 -0.00058 0.00193 0.00000 0.00116 2.63410 R6 2.65758 -0.00517 -0.00706 0.00000 -0.00930 2.64828 R7 2.05688 -0.00044 -0.00010 0.00000 -0.00010 2.05678 R8 2.66020 -0.00147 -0.00373 0.00000 -0.00230 2.65790 R9 2.05962 -0.00053 -0.00019 0.00000 -0.00019 2.05943 R10 2.64814 0.00696 0.00629 0.00000 0.00792 2.65606 R11 2.82864 0.00987 0.00480 0.00000 0.00913 2.83776 R12 2.66387 -0.00250 -0.00436 0.00000 -0.00360 2.66027 R13 2.84553 -0.00617 -0.02071 0.00000 -0.02580 2.81974 R14 2.63667 -0.00287 -0.00040 0.00000 -0.00184 2.63482 R15 2.05784 -0.00042 -0.00042 0.00000 -0.00042 2.05743 R16 2.05736 -0.00041 0.00030 0.00000 0.00030 2.05766 R17 2.10143 0.00156 -0.00135 0.00000 -0.00135 2.10008 R18 2.10286 -0.00088 -0.00097 0.00000 -0.00097 2.10189 R19 2.09436 0.00000 -0.00118 0.00000 -0.00118 2.09318 R20 2.09258 -0.00149 -0.00269 0.00000 -0.00269 2.08989 A1 1.95894 -0.00421 -0.00022 0.00000 -0.00199 1.95695 A2 1.87635 0.00009 0.00096 0.00000 0.00188 1.87823 A3 1.58848 0.00322 0.06177 0.00000 0.07850 1.66697 A4 1.97491 0.00056 0.09879 0.00000 0.13236 2.10726 A5 2.08995 0.00087 0.00128 0.00000 0.00094 2.09088 A6 2.09828 -0.00021 -0.00172 0.00000 -0.00155 2.09673 A7 2.09495 -0.00066 0.00044 0.00000 0.00061 2.09556 A8 2.10089 0.00060 0.00210 0.00000 0.00548 2.10636 A9 2.09000 -0.00014 -0.00186 0.00000 -0.00355 2.08645 A10 2.09228 -0.00046 -0.00023 0.00000 -0.00192 2.09036 A11 2.09698 -0.00258 -0.00641 0.00000 -0.01051 2.08647 A12 2.04841 0.00242 0.00612 0.00000 -0.00777 2.04064 A13 2.13770 0.00015 0.00015 0.00000 0.01832 2.15603 A14 2.07929 -0.00061 0.00435 0.00000 0.00447 2.08376 A15 2.12627 0.00498 -0.01425 0.00000 -0.00565 2.12062 A16 2.07736 -0.00436 0.01003 0.00000 0.00143 2.07880 A17 2.10531 0.00062 -0.00187 0.00000 0.00018 2.10549 A18 2.08732 -0.00018 0.00203 0.00000 0.00100 2.08832 A19 2.09055 -0.00044 -0.00016 0.00000 -0.00118 2.08937 A20 2.09394 0.00110 0.00042 0.00000 -0.00060 2.09334 A21 2.09273 -0.00057 0.00093 0.00000 0.00144 2.09418 A22 2.09650 -0.00053 -0.00136 0.00000 -0.00085 2.09565 A23 1.94224 -0.00349 0.05144 0.00000 0.08250 2.02474 A24 1.92534 0.00060 -0.05678 0.00000 -0.06632 1.85902 A25 1.78985 0.00208 0.00998 0.00000 -0.00020 1.78965 A26 1.91605 0.00020 0.01989 0.00000 0.01348 1.92952 A27 1.98693 0.00106 -0.03207 0.00000 -0.04020 1.94673 A28 1.89983 -0.00031 0.00433 0.00000 0.00634 1.90616 A29 1.95667 0.00152 -0.02296 0.00000 -0.01953 1.93713 A30 1.88032 -0.00100 0.00289 0.00000 0.00332 1.88364 A31 1.91405 0.00050 -0.00233 0.00000 -0.00477 1.90928 A32 1.90736 -0.00092 0.01593 0.00000 0.01652 1.92388 A33 1.95315 -0.00096 0.00370 0.00000 0.00143 1.95458 A34 1.84767 0.00078 0.00409 0.00000 0.00450 1.85217 D1 0.58388 0.00568 0.35346 0.00000 0.35218 0.93606 D2 -1.32564 0.00485 0.32362 0.00000 0.31468 -1.01096 D3 -1.06365 0.00046 0.01656 0.00000 0.01780 -1.04586 D4 3.12034 0.00132 0.00897 0.00000 0.00710 3.12744 D5 1.11713 0.00068 0.00378 0.00000 0.00246 1.11960 D6 0.92138 -0.00286 0.04026 0.00000 0.04541 0.96680 D7 -1.17781 -0.00199 0.03268 0.00000 0.03472 -1.14309 D8 3.10217 -0.00263 0.02748 0.00000 0.03008 3.13225 D9 1.10823 -0.00575 -0.54859 0.00000 -0.54405 0.56418 D10 -1.02291 -0.00405 -0.56646 0.00000 -0.56860 -1.59152 D11 -3.04420 -0.00502 -0.55296 0.00000 -0.54892 2.69006 D12 0.00061 -0.00012 -0.00799 0.00000 -0.00782 -0.00721 D13 -3.13469 -0.00036 -0.01138 0.00000 -0.01079 3.13770 D14 -3.13643 -0.00009 -0.00742 0.00000 -0.00754 3.13921 D15 0.01146 -0.00033 -0.01082 0.00000 -0.01052 0.00094 D16 0.00222 -0.00004 -0.00367 0.00000 -0.00393 -0.00172 D17 -3.13498 -0.00003 -0.00277 0.00000 -0.00291 -3.13789 D18 3.13926 -0.00007 -0.00424 0.00000 -0.00421 3.13505 D19 0.00206 -0.00005 -0.00333 0.00000 -0.00318 -0.00112 D20 -0.00129 0.00022 0.01292 0.00000 0.01323 0.01193 D21 3.12604 -0.00072 0.03591 0.00000 0.03734 -3.11981 D22 3.13399 0.00046 0.01632 0.00000 0.01621 -3.13298 D23 -0.02186 -0.00048 0.03931 0.00000 0.04032 0.01846 D24 -0.00083 -0.00015 -0.00625 0.00000 -0.00689 -0.00771 D25 -3.11749 -0.00017 -0.02482 0.00000 -0.02592 3.13978 D26 -3.12740 0.00082 -0.03037 0.00000 -0.03244 3.12335 D27 0.03912 0.00080 -0.04894 0.00000 -0.05147 -0.01234 D28 2.82922 0.00071 0.38514 0.00000 0.38371 -3.07026 D29 -1.31745 -0.00075 0.36257 0.00000 0.36569 -0.95175 D30 0.81712 -0.00026 0.35985 0.00000 0.35567 1.17279 D31 -0.32699 -0.00028 0.40882 0.00000 0.40860 0.08161 D32 1.80952 -0.00173 0.38625 0.00000 0.39059 2.20012 D33 -2.33909 -0.00124 0.38353 0.00000 0.38056 -1.95853 D34 0.00367 -0.00001 -0.00530 0.00000 -0.00476 -0.00110 D35 -3.13552 -0.00012 -0.00818 0.00000 -0.00805 3.13961 D36 3.12103 0.00014 0.01288 0.00000 0.01370 3.13473 D37 -0.01816 0.00003 0.00999 0.00000 0.01041 -0.00774 D38 -0.43179 0.00085 -0.15143 0.00000 -0.15448 -0.58627 D39 1.65161 -0.00004 -0.15215 0.00000 -0.15190 1.49971 D40 -2.59083 -0.00023 -0.13432 0.00000 -0.13486 -2.72569 D41 2.73471 0.00078 -0.17002 0.00000 -0.17350 2.56121 D42 -1.46508 -0.00011 -0.17074 0.00000 -0.17092 -1.63599 D43 0.57567 -0.00030 -0.15290 0.00000 -0.15388 0.42179 D44 -0.00438 0.00010 0.01032 0.00000 0.01024 0.00586 D45 3.13281 0.00009 0.00942 0.00000 0.00922 -3.14116 D46 3.13481 0.00021 0.01320 0.00000 0.01354 -3.13484 D47 -0.01119 0.00020 0.01230 0.00000 0.01251 0.00132 Item Value Threshold Converged? Maximum Force 0.014162 0.000450 NO RMS Force 0.002995 0.000300 NO Maximum Displacement 0.749768 0.001800 NO RMS Displacement 0.166918 0.001200 NO Predicted change in Energy=-4.108883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.973489 0.522568 0.173220 2 8 0 -1.093233 0.046613 -1.203691 3 8 0 -1.486049 2.106044 0.339212 4 6 0 -6.186493 0.910574 -0.457759 5 6 0 -5.121140 1.806529 -0.530281 6 6 0 -3.859162 1.464612 -0.011876 7 6 0 -3.669097 0.200322 0.572041 8 6 0 -4.749175 -0.700251 0.636660 9 6 0 -5.999262 -0.348031 0.129446 10 1 0 -2.659069 2.843963 -1.160368 11 1 0 -7.159858 1.185355 -0.859841 12 1 0 -5.270410 2.782782 -0.991063 13 6 0 -2.779803 2.504108 -0.109206 14 6 0 -2.348440 -0.208710 1.133325 15 1 0 -4.606222 -1.681408 1.086390 16 1 0 -6.828445 -1.051621 0.184614 17 1 0 -2.999501 3.382632 0.536613 18 1 0 -2.254051 0.137012 2.181412 19 1 0 -2.232911 -1.308229 1.161063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461765 0.000000 3 O 1.672624 2.603096 0.000000 4 C 5.265368 5.219592 4.915128 0.000000 5 C 4.398464 4.446889 3.749615 1.393905 0.000000 6 C 3.041187 3.328890 2.483216 2.433565 1.406499 7 C 2.743940 3.132400 2.907178 2.811090 2.429700 8 C 3.995731 4.160602 4.314135 2.420413 2.789992 9 C 5.100809 5.099227 5.141553 1.401411 2.418360 10 H 3.163624 3.206070 2.041871 4.083426 2.745008 11 H 6.306954 6.182145 5.871755 1.088399 2.156580 12 H 4.992760 4.998063 4.068045 2.151461 1.089803 13 C 2.696116 3.175169 1.425949 3.777086 2.479068 14 C 1.829497 2.665029 2.594691 4.302906 3.810071 15 H 4.346049 4.535595 4.963723 3.405882 3.878720 16 H 6.062897 6.002180 6.207733 2.162164 3.405141 17 H 3.523741 4.218002 1.989769 4.154126 2.850213 18 H 2.412743 3.579748 2.803679 4.798721 4.284946 19 H 2.431829 2.954069 3.590335 4.813989 4.572115 6 7 8 9 10 6 C 0.000000 7 C 1.405529 0.000000 8 C 2.428858 1.407755 0.000000 9 C 2.808143 2.434388 1.394289 0.000000 10 H 2.159135 3.318167 4.489911 4.796804 0.000000 11 H 3.419302 3.899485 3.406820 2.162625 4.806079 12 H 2.165179 3.417103 3.879780 3.404226 2.617538 13 C 1.501680 2.561713 3.834405 4.307733 1.111315 14 C 2.528591 1.492141 2.500364 3.788889 3.830970 15 H 3.414927 2.164178 1.088743 2.152719 5.414638 16 H 3.897009 3.420371 2.156658 1.088866 5.862443 17 H 2.172247 3.252185 4.443118 4.804392 1.812679 18 H 3.024800 2.143931 3.051706 4.297956 4.319620 19 H 3.421860 2.164557 2.641254 4.021395 4.776123 11 12 13 14 15 11 H 0.000000 12 H 2.477702 0.000000 13 C 4.635455 2.656775 0.000000 14 C 5.391278 4.690411 3.014853 0.000000 15 H 4.304324 4.968496 4.720572 2.696038 0.000000 16 H 2.490940 4.302596 5.396392 4.656287 2.479539 17 H 4.907818 2.801899 1.112274 3.698335 5.341189 18 H 5.866446 5.114989 3.335639 1.107663 3.168348 19 H 5.880207 5.531222 4.055440 1.105920 2.403632 16 17 18 19 16 H 0.000000 17 H 5.869183 0.000000 18 H 5.130802 3.714176 0.000000 19 H 4.705129 4.793931 1.769260 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 16 0 -2.169636 -0.390855 0.044630 2 8 0 -1.990777 -0.455684 1.493962 3 8 0 -1.780703 1.114781 -0.571376 4 6 0 3.009404 0.508771 0.348468 5 6 0 1.881006 1.315394 0.210452 6 6 0 0.639650 0.758267 -0.145758 7 6 0 0.535343 -0.628401 -0.350167 8 6 0 1.678905 -1.436256 -0.203837 9 6 0 2.907437 -0.873174 0.139223 10 1 0 -0.641023 2.318315 0.621048 11 1 0 3.966068 0.949702 0.622304 12 1 0 1.964218 2.389067 0.377702 13 6 0 -0.513096 1.708378 -0.299078 14 6 0 -0.760198 -1.265729 -0.726823 15 1 0 1.602550 -2.511126 -0.359355 16 1 0 3.786183 -1.506618 0.249598 17 1 0 -0.371296 2.385278 -1.170199 18 1 0 -0.898327 -1.232475 -1.825337 19 1 0 -0.793056 -2.334740 -0.445405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0708869 0.7581891 0.6371403 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8858742451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999658 0.025811 0.004077 -0.000665 Ang= 3.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999334 -0.035981 -0.005961 0.001067 Ang= -4.18 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) = -0.776524251698E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000517957 -0.003795923 0.001075459 2 8 0.000189292 0.000566315 -0.000036369 3 8 0.001737280 0.003708565 0.000185568 4 6 0.000382444 -0.001054706 0.000238069 5 6 -0.000040238 -0.000383867 0.000491709 6 6 -0.001693654 -0.000443266 0.002103831 7 6 0.001645648 -0.001052187 0.000593086 8 6 0.000012862 0.000340626 -0.000196143 9 6 0.000576811 0.000825812 -0.000421579 10 1 0.000349614 0.000320213 -0.000391827 11 1 0.000088238 -0.000049239 0.000094552 12 1 0.000091508 -0.000122648 -0.000064672 13 6 -0.000530713 0.001451553 -0.002148239 14 6 -0.001928210 -0.000610270 -0.001257293 15 1 -0.000030972 0.000032343 -0.000121063 16 1 0.000084766 0.000098951 0.000045750 17 1 -0.000138893 -0.000426905 0.000070577 18 1 0.000088308 0.000271222 0.000061329 19 1 -0.000366134 0.000323409 -0.000322746 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795923 RMS 0.001038547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003295532 RMS 0.000657665 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.00860 0.01591 0.01624 0.01730 Eigenvalues --- 0.02015 0.02086 0.02119 0.02121 0.02134 Eigenvalues --- 0.02569 0.04392 0.05909 0.06556 0.07102 Eigenvalues --- 0.07588 0.09820 0.10688 0.12190 0.12348 Eigenvalues --- 0.15595 0.15996 0.16000 0.16003 0.16017 Eigenvalues --- 0.20489 0.21791 0.22001 0.22678 0.23226 Eigenvalues --- 0.24278 0.24719 0.32317 0.32574 0.32823 Eigenvalues --- 0.33162 0.33266 0.34862 0.34915 0.34989 Eigenvalues --- 0.34999 0.35171 0.38327 0.39535 0.41458 Eigenvalues --- 0.43972 0.45777 0.46123 0.46861 0.49998 Eigenvalues --- 0.92166 RFO step: Lambda=-1.75555815D-04 EMin= 2.37628128D-04 Quartic linear search produced a step of -0.04822. Iteration 1 RMS(Cart)= 0.02676417 RMS(Int)= 0.00055039 Iteration 2 RMS(Cart)= 0.00067861 RMS(Int)= 0.00007274 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00007274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76233 -0.00017 -0.00028 0.00102 0.00074 2.76307 R2 3.16080 0.00330 -0.00018 0.00702 0.00690 3.16770 R3 3.45725 -0.00032 0.00027 -0.00270 -0.00244 3.45481 R4 2.69465 0.00179 0.00054 0.00013 0.00073 2.69538 R5 2.63410 -0.00028 0.00011 -0.00106 -0.00095 2.63315 R6 2.64828 -0.00134 -0.00017 -0.00148 -0.00167 2.64661 R7 2.05678 -0.00013 0.00000 -0.00025 -0.00025 2.05653 R8 2.65790 -0.00046 -0.00022 -0.00038 -0.00058 2.65732 R9 2.05943 -0.00010 -0.00001 -0.00016 -0.00016 2.05927 R10 2.65606 0.00031 0.00017 -0.00252 -0.00239 2.65367 R11 2.83776 0.00216 -0.00002 0.00304 0.00302 2.84078 R12 2.66027 -0.00072 -0.00021 -0.00052 -0.00072 2.65955 R13 2.81974 -0.00275 -0.00058 -0.00411 -0.00475 2.81498 R14 2.63482 -0.00092 0.00005 -0.00178 -0.00174 2.63308 R15 2.05743 -0.00008 -0.00002 -0.00008 -0.00009 2.05733 R16 2.05766 -0.00013 0.00001 -0.00031 -0.00030 2.05736 R17 2.10008 0.00051 -0.00005 0.00157 0.00152 2.10160 R18 2.10189 -0.00027 -0.00004 -0.00052 -0.00056 2.10133 R19 2.09318 0.00015 -0.00005 0.00078 0.00073 2.09391 R20 2.08989 -0.00037 -0.00011 -0.00056 -0.00066 2.08922 A1 1.95695 -0.00071 0.00008 -0.00421 -0.00412 1.95283 A2 1.87823 0.00015 -0.00001 0.00112 0.00113 1.87936 A3 1.66697 0.00119 0.00165 -0.00192 -0.00003 1.66694 A4 2.10726 -0.00156 0.00232 -0.01750 -0.01468 2.09259 A5 2.09088 0.00013 0.00007 -0.00031 -0.00025 2.09064 A6 2.09673 -0.00003 -0.00008 0.00049 0.00041 2.09714 A7 2.09556 -0.00010 0.00001 -0.00018 -0.00016 2.09540 A8 2.10636 0.00017 -0.00008 0.00077 0.00072 2.10708 A9 2.08645 -0.00003 0.00001 0.00004 0.00003 2.08648 A10 2.09036 -0.00013 0.00007 -0.00079 -0.00074 2.08962 A11 2.08647 -0.00064 -0.00006 -0.00071 -0.00082 2.08566 A12 2.04064 -0.00012 0.00091 -0.00370 -0.00294 2.03770 A13 2.15603 0.00077 -0.00087 0.00460 0.00376 2.15979 A14 2.08376 0.00017 0.00017 0.00000 0.00019 2.08395 A15 2.12062 0.00071 -0.00098 0.00553 0.00458 2.12520 A16 2.07880 -0.00088 0.00081 -0.00555 -0.00479 2.07400 A17 2.10549 0.00006 -0.00017 0.00075 0.00059 2.10608 A18 2.08832 0.00001 0.00013 -0.00036 -0.00024 2.08808 A19 2.08937 -0.00008 0.00004 -0.00039 -0.00035 2.08902 A20 2.09334 0.00012 0.00007 -0.00045 -0.00040 2.09294 A21 2.09418 -0.00005 0.00001 0.00006 0.00008 2.09426 A22 2.09565 -0.00006 -0.00008 0.00040 0.00033 2.09598 A23 2.02474 -0.00079 0.00055 -0.00781 -0.00699 2.01775 A24 1.85902 0.00042 -0.00180 0.00994 0.00809 1.86711 A25 1.78965 -0.00007 0.00089 -0.00471 -0.00396 1.78569 A26 1.92952 0.00052 0.00110 -0.00045 0.00059 1.93011 A27 1.94673 -0.00011 -0.00089 0.00205 0.00109 1.94782 A28 1.90616 0.00002 0.00008 0.00140 0.00149 1.90765 A29 1.93713 0.00003 -0.00108 0.00646 0.00540 1.94253 A30 1.88364 -0.00024 0.00009 -0.00238 -0.00231 1.88133 A31 1.90928 0.00027 0.00003 0.00034 0.00038 1.90966 A32 1.92388 0.00013 0.00061 -0.00279 -0.00214 1.92174 A33 1.95458 -0.00038 0.00026 -0.00336 -0.00316 1.95142 A34 1.85217 0.00021 0.00014 0.00151 0.00165 1.85382 D1 0.93606 0.00091 0.01414 -0.04631 -0.03217 0.90389 D2 -1.01096 0.00037 0.01332 -0.04553 -0.03232 -1.04328 D3 -1.04586 0.00026 0.00060 -0.01188 -0.01124 -1.05709 D4 3.12744 0.00024 0.00045 -0.01082 -0.01039 3.11705 D5 1.11960 -0.00002 0.00021 -0.01150 -0.01129 1.10831 D6 0.96680 0.00001 0.00136 -0.01690 -0.01541 0.95139 D7 -1.14309 -0.00002 0.00120 -0.01585 -0.01456 -1.15765 D8 3.13225 -0.00027 0.00097 -0.01652 -0.01546 3.11679 D9 0.56418 -0.00008 -0.02208 0.09854 0.07645 0.64062 D10 -1.59152 -0.00055 -0.02247 0.09666 0.07414 -1.51737 D11 2.69006 -0.00071 -0.02223 0.09334 0.07112 2.76118 D12 -0.00721 -0.00001 -0.00033 0.00192 0.00160 -0.00561 D13 3.13770 -0.00017 -0.00048 -0.00329 -0.00376 3.13394 D14 3.13921 0.00001 -0.00029 0.00194 0.00165 3.14086 D15 0.00094 -0.00015 -0.00045 -0.00327 -0.00371 -0.00277 D16 -0.00172 -0.00002 -0.00013 0.00155 0.00141 -0.00031 D17 -3.13789 0.00000 -0.00010 -0.00022 -0.00032 -3.13821 D18 3.13505 -0.00004 -0.00017 0.00153 0.00136 3.13641 D19 -0.00112 -0.00002 -0.00014 -0.00023 -0.00037 -0.00149 D20 0.01193 0.00004 0.00050 -0.00401 -0.00350 0.00843 D21 -3.11981 -0.00045 0.00136 -0.02463 -0.02324 3.14013 D22 -3.13298 0.00020 0.00066 0.00121 0.00186 -3.13112 D23 0.01846 -0.00029 0.00152 -0.01942 -0.01788 0.00058 D24 -0.00771 -0.00005 -0.00022 0.00262 0.00239 -0.00532 D25 3.13978 -0.00031 -0.00094 0.00723 0.00626 -3.13715 D26 3.12335 0.00047 -0.00111 0.02463 0.02355 -3.13629 D27 -0.01234 0.00021 -0.00183 0.02924 0.02741 0.01507 D28 -3.07026 -0.00052 0.01541 -0.07275 -0.05737 -3.12763 D29 -0.95175 -0.00013 0.01430 -0.06559 -0.05127 -1.00303 D30 1.17279 0.00019 0.01454 -0.06272 -0.04822 1.12457 D31 0.08161 -0.00103 0.01630 -0.09424 -0.07800 0.00361 D32 2.20012 -0.00063 0.01518 -0.08708 -0.07190 2.12821 D33 -1.95853 -0.00031 0.01542 -0.08421 -0.06885 -2.02738 D34 -0.00110 0.00003 -0.00024 0.00082 0.00059 -0.00051 D35 3.13961 -0.00009 -0.00033 0.00090 0.00056 3.14017 D36 3.13473 0.00028 0.00047 -0.00364 -0.00313 3.13160 D37 -0.00774 0.00016 0.00038 -0.00356 -0.00316 -0.01090 D38 -0.58627 0.00032 -0.00589 0.02375 0.01789 -0.56838 D39 1.49971 0.00012 -0.00607 0.02310 0.01707 1.51678 D40 -2.72569 0.00022 -0.00533 0.02103 0.01575 -2.70994 D41 2.56121 0.00006 -0.00661 0.02833 0.02172 2.58293 D42 -1.63599 -0.00014 -0.00679 0.02768 0.02089 -1.61510 D43 0.42179 -0.00004 -0.00604 0.02561 0.01958 0.44136 D44 0.00586 0.00001 0.00041 -0.00292 -0.00250 0.00336 D45 -3.14116 -0.00001 0.00038 -0.00116 -0.00078 3.14125 D46 -3.13484 0.00013 0.00051 -0.00300 -0.00248 -3.13732 D47 0.00132 0.00010 0.00048 -0.00124 -0.00075 0.00057 Item Value Threshold Converged? Maximum Force 0.003296 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.126641 0.001800 NO RMS Displacement 0.026761 0.001200 NO Predicted change in Energy=-8.717935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.969321 0.537424 0.200962 2 8 0 -1.063826 0.083158 -1.185618 3 8 0 -1.499788 2.117620 0.378411 4 6 0 -6.190418 0.915053 -0.443636 5 6 0 -5.126035 1.811602 -0.513318 6 6 0 -3.861217 1.466181 -0.005083 7 6 0 -3.669260 0.199222 0.569308 8 6 0 -4.748767 -0.701550 0.632331 9 6 0 -6.000139 -0.347328 0.132262 10 1 0 -2.630731 2.788045 -1.192922 11 1 0 -7.165571 1.192302 -0.839284 12 1 0 -5.276573 2.790103 -0.968682 13 6 0 -2.776897 2.500009 -0.128742 14 6 0 -2.352638 -0.217210 1.127943 15 1 0 -4.603922 -1.685299 1.075627 16 1 0 -6.828615 -1.051646 0.185606 17 1 0 -3.007310 3.408521 0.469598 18 1 0 -2.267976 0.105347 2.184619 19 1 0 -2.236808 -1.316692 1.130529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462154 0.000000 3 O 1.676276 2.602937 0.000000 4 C 5.274274 5.246383 4.911613 0.000000 5 C 4.405904 4.465540 3.746798 1.393402 0.000000 6 C 3.044356 3.336437 2.479473 2.433362 1.406195 7 C 2.745857 3.143489 2.902292 2.809752 2.427765 8 C 4.000668 4.183240 4.309067 2.418567 2.787611 9 C 5.108486 5.127310 5.137092 1.400525 2.416984 10 H 3.125459 3.125965 2.048802 4.091564 2.764388 11 H 6.317000 6.211396 5.868568 1.088268 2.156269 12 H 4.999505 5.012170 4.065834 2.150953 1.089716 13 C 2.688452 3.145277 1.426336 3.776688 2.477953 14 C 1.828204 2.665299 2.596263 4.298888 3.808090 15 H 4.349237 4.557735 4.958220 3.403963 3.876296 16 H 6.070973 6.033310 6.203049 2.161283 3.403743 17 H 3.531113 4.192244 1.986798 4.145306 2.829358 18 H 2.409998 3.578962 2.811004 4.790501 4.284702 19 H 2.430712 2.949577 3.592127 4.805176 4.564657 6 7 8 9 10 6 C 0.000000 7 C 1.404264 0.000000 8 C 2.427570 1.407372 0.000000 9 C 2.807608 2.433664 1.393368 0.000000 10 H 2.161569 3.299394 4.471565 4.789528 0.000000 11 H 3.419014 3.898015 3.404888 2.161618 4.820396 12 H 2.164377 3.414899 3.877301 3.402807 2.655328 13 C 1.503277 2.564607 3.836337 4.308682 1.112118 14 C 2.528510 1.489625 2.494324 3.783196 3.807270 15 H 3.413410 2.163648 1.088694 2.151633 5.389861 16 H 3.896314 3.419565 2.155899 1.088707 5.853699 17 H 2.174204 3.278371 4.466748 4.814273 1.814049 18 H 3.030689 2.140476 3.035622 4.283237 4.328538 19 H 3.416533 2.159835 2.633731 4.012339 4.733124 11 12 13 14 15 11 H 0.000000 12 H 2.477503 0.000000 13 C 4.634158 2.652930 0.000000 14 C 5.387117 4.689261 3.023663 0.000000 15 H 4.302269 4.965972 4.722852 2.688178 0.000000 16 H 2.489827 4.301192 5.397174 4.649587 2.478491 17 H 4.890392 2.756927 1.111978 3.742719 5.372471 18 H 5.857635 5.118875 3.368241 1.108050 3.145300 19 H 5.870938 5.523824 4.055203 1.105569 2.396271 16 17 18 19 16 H 0.000000 17 H 5.880146 0.000000 18 H 5.112153 3.794584 0.000000 19 H 4.695511 4.833026 1.770387 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 16 0 -2.172732 -0.391669 0.031944 2 8 0 -2.016551 -0.430518 1.485213 3 8 0 -1.770342 1.107890 -0.599964 4 6 0 3.014564 0.512760 0.335153 5 6 0 1.885179 1.316767 0.195042 6 6 0 0.641547 0.755699 -0.145496 7 6 0 0.537763 -0.631718 -0.335918 8 6 0 1.682679 -1.436848 -0.188850 9 6 0 2.912066 -0.870582 0.141941 10 1 0 -0.665025 2.269372 0.675506 11 1 0 3.972604 0.956871 0.598308 12 1 0 1.967838 2.391758 0.353292 13 6 0 -0.517356 1.704893 -0.271259 14 6 0 -0.752949 -1.278507 -0.702947 15 1 0 1.606335 -2.513079 -0.334287 16 1 0 3.791659 -1.502340 0.253660 17 1 0 -0.369871 2.422477 -1.107810 18 1 0 -0.882733 -1.272394 -1.803353 19 1 0 -0.782901 -2.339731 -0.394419 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0819439 0.7565013 0.6351863 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9018422379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002988 0.001172 -0.000005 Ang= 0.37 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) = -0.777788653961E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000087214 -0.003439106 0.001227830 2 8 0.000091233 0.000696881 -0.000051291 3 8 0.001298911 0.003168922 -0.000505549 4 6 -0.000170254 -0.000424005 0.000008714 5 6 -0.000110610 0.000079727 -0.000006210 6 6 -0.001051179 0.000704337 0.000371853 7 6 0.000864738 -0.000831835 0.000606546 8 6 -0.000178264 -0.000326049 0.000184658 9 6 -0.000105314 0.000271626 -0.000189792 10 1 0.000253959 -0.000031090 0.000163927 11 1 -0.000012358 0.000033033 0.000034962 12 1 -0.000008255 0.000022659 0.000014683 13 6 -0.000493719 0.000935275 -0.001081130 14 6 -0.000336277 -0.000615884 -0.000664853 15 1 -0.000019705 -0.000089890 -0.000098699 16 1 -0.000014081 -0.000031972 0.000005905 17 1 -0.000252851 -0.000216017 -0.000051077 18 1 0.000156277 0.000143148 0.000206538 19 1 0.000000533 -0.000049761 -0.000177016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439106 RMS 0.000766205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002835600 RMS 0.000454948 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.26D-04 DEPred=-8.72D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 2.6014D-01 6.6279D-01 Trust test= 1.45D+00 RLast= 2.21D-01 DXMaxT set to 2.60D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00829 0.01014 0.01614 0.01752 Eigenvalues --- 0.02014 0.02100 0.02119 0.02121 0.02130 Eigenvalues --- 0.02555 0.04532 0.05946 0.06254 0.06699 Eigenvalues --- 0.07110 0.09930 0.10741 0.12103 0.12337 Eigenvalues --- 0.14779 0.15990 0.15998 0.16001 0.16005 Eigenvalues --- 0.19858 0.21012 0.22000 0.22703 0.23037 Eigenvalues --- 0.24418 0.24655 0.30130 0.32378 0.32684 Eigenvalues --- 0.32944 0.33184 0.33521 0.34867 0.34931 Eigenvalues --- 0.34999 0.35019 0.36997 0.39481 0.41649 Eigenvalues --- 0.42276 0.44578 0.45811 0.46155 0.56168 Eigenvalues --- 0.92156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.82746265D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86718 -0.86718 Iteration 1 RMS(Cart)= 0.01746573 RMS(Int)= 0.00038943 Iteration 2 RMS(Cart)= 0.00029766 RMS(Int)= 0.00024814 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00024814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76307 -0.00017 0.00064 -0.00196 -0.00132 2.76175 R2 3.16770 0.00284 0.00599 0.01006 0.01602 3.18372 R3 3.45481 -0.00013 -0.00212 -0.00366 -0.00569 3.44911 R4 2.69538 0.00147 0.00063 0.00849 0.00901 2.70439 R5 2.63315 0.00030 -0.00083 0.00127 0.00049 2.63363 R6 2.64661 -0.00018 -0.00145 -0.00179 -0.00316 2.64345 R7 2.05653 0.00001 -0.00022 0.00014 -0.00007 2.05645 R8 2.65732 0.00026 -0.00050 0.00005 -0.00049 2.65683 R9 2.05927 0.00002 -0.00014 0.00022 0.00007 2.05934 R10 2.65367 0.00145 -0.00207 0.00338 0.00124 2.65492 R11 2.84078 0.00141 0.00262 0.00401 0.00654 2.84732 R12 2.65955 0.00045 -0.00063 0.00127 0.00060 2.66015 R13 2.81498 -0.00027 -0.00412 -0.00575 -0.00976 2.80522 R14 2.63308 0.00015 -0.00151 0.00073 -0.00075 2.63234 R15 2.05733 0.00004 -0.00008 0.00027 0.00019 2.05752 R16 2.05736 0.00003 -0.00026 0.00035 0.00009 2.05745 R17 2.10160 -0.00013 0.00132 -0.00134 -0.00002 2.10158 R18 2.10133 -0.00015 -0.00048 -0.00047 -0.00095 2.10038 R19 2.09391 0.00025 0.00063 0.00173 0.00236 2.09627 R20 2.08922 0.00005 -0.00058 0.00015 -0.00043 2.08880 A1 1.95283 -0.00084 -0.00357 -0.01191 -0.01550 1.93733 A2 1.87936 0.00022 0.00098 0.00178 0.00293 1.88229 A3 1.66694 0.00085 -0.00003 0.02558 0.02473 1.69166 A4 2.09259 -0.00082 -0.01273 0.02027 0.00615 2.09874 A5 2.09064 0.00015 -0.00022 0.00011 -0.00008 2.09056 A6 2.09714 -0.00009 0.00036 -0.00073 -0.00039 2.09675 A7 2.09540 -0.00006 -0.00014 0.00062 0.00046 2.09586 A8 2.10708 0.00012 0.00062 0.00161 0.00212 2.10921 A9 2.08648 -0.00006 0.00002 -0.00106 -0.00101 2.08547 A10 2.08962 -0.00006 -0.00064 -0.00055 -0.00116 2.08846 A11 2.08566 -0.00030 -0.00071 -0.00216 -0.00280 2.08285 A12 2.03770 0.00010 -0.00255 -0.00168 -0.00384 2.03386 A13 2.15979 0.00019 0.00326 0.00380 0.00622 2.16601 A14 2.08395 -0.00015 0.00016 0.00020 0.00044 2.08438 A15 2.12520 0.00040 0.00397 0.00033 0.00381 2.12901 A16 2.07400 -0.00024 -0.00416 -0.00051 -0.00426 2.06974 A17 2.10608 0.00003 0.00051 0.00024 0.00065 2.10673 A18 2.08808 0.00005 -0.00020 0.00069 0.00054 2.08862 A19 2.08902 -0.00007 -0.00031 -0.00094 -0.00120 2.08782 A20 2.09294 0.00016 -0.00035 0.00001 -0.00032 2.09262 A21 2.09426 -0.00006 0.00007 0.00051 0.00056 2.09482 A22 2.09598 -0.00010 0.00029 -0.00051 -0.00024 2.09575 A23 2.01775 -0.00018 -0.00606 0.01386 0.00673 2.02448 A24 1.86711 0.00011 0.00701 -0.01539 -0.00809 1.85901 A25 1.78569 -0.00001 -0.00343 0.00350 0.00045 1.78614 A26 1.93011 0.00015 0.00051 0.00500 0.00570 1.93581 A27 1.94782 -0.00012 0.00094 -0.01077 -0.00952 1.93831 A28 1.90765 0.00005 0.00129 0.00322 0.00445 1.91210 A29 1.94253 0.00003 0.00468 0.00130 0.00572 1.94825 A30 1.88133 -0.00026 -0.00201 -0.00364 -0.00565 1.87568 A31 1.90966 0.00009 0.00033 -0.00375 -0.00327 1.90639 A32 1.92174 0.00011 -0.00186 0.00406 0.00217 1.92391 A33 1.95142 -0.00006 -0.00274 -0.00018 -0.00274 1.94868 A34 1.85382 0.00008 0.00143 0.00208 0.00348 1.85730 D1 0.90389 0.00081 -0.02790 0.09907 0.07100 0.97490 D2 -1.04328 0.00039 -0.02803 0.08820 0.06047 -0.98281 D3 -1.05709 0.00025 -0.00974 -0.01180 -0.02170 -1.07879 D4 3.11705 0.00026 -0.00901 -0.01525 -0.02418 3.09287 D5 1.10831 0.00025 -0.00979 -0.01379 -0.02357 1.08473 D6 0.95139 -0.00027 -0.01336 -0.01405 -0.02773 0.92366 D7 -1.15765 -0.00026 -0.01263 -0.01750 -0.03021 -1.18787 D8 3.11679 -0.00026 -0.01341 -0.01605 -0.02960 3.08718 D9 0.64062 -0.00031 0.06629 -0.11475 -0.04871 0.59191 D10 -1.51737 -0.00046 0.06429 -0.11879 -0.05443 -1.57180 D11 2.76118 -0.00056 0.06167 -0.11802 -0.05649 2.70469 D12 -0.00561 -0.00005 0.00138 -0.00218 -0.00078 -0.00639 D13 3.13394 -0.00005 -0.00326 -0.00565 -0.00890 3.12504 D14 3.14086 -0.00003 0.00143 -0.00158 -0.00013 3.14073 D15 -0.00277 -0.00004 -0.00321 -0.00504 -0.00826 -0.01103 D16 -0.00031 0.00000 0.00122 0.00303 0.00427 0.00396 D17 -3.13821 0.00004 -0.00028 0.00140 0.00111 -3.13709 D18 3.13641 -0.00001 0.00118 0.00242 0.00362 3.14003 D19 -0.00149 0.00003 -0.00032 0.00079 0.00047 -0.00102 D20 0.00843 0.00006 -0.00304 -0.00163 -0.00472 0.00371 D21 3.14013 -0.00019 -0.02015 -0.00616 -0.02628 3.11385 D22 -3.13112 0.00006 0.00162 0.00184 0.00342 -3.12770 D23 0.00058 -0.00019 -0.01550 -0.00269 -0.01814 -0.01756 D24 -0.00532 -0.00002 0.00208 0.00455 0.00666 0.00134 D25 -3.13715 -0.00021 0.00543 0.00219 0.00770 -3.12945 D26 -3.13629 0.00024 0.02042 0.00944 0.03003 -3.10626 D27 0.01507 0.00005 0.02377 0.00708 0.03106 0.04613 D28 -3.12763 -0.00033 -0.04975 0.06574 0.01616 -3.11146 D29 -1.00303 -0.00020 -0.04446 0.05945 0.01492 -0.98810 D30 1.12457 -0.00011 -0.04182 0.05965 0.01801 1.14257 D31 0.00361 -0.00059 -0.06764 0.06096 -0.00660 -0.00299 D32 2.12821 -0.00046 -0.06235 0.05467 -0.00784 2.12037 D33 -2.02738 -0.00037 -0.05971 0.05487 -0.00475 -2.03213 D34 -0.00051 -0.00003 0.00051 -0.00372 -0.00323 -0.00374 D35 3.14017 -0.00011 0.00049 -0.00788 -0.00741 3.13276 D36 3.13160 0.00016 -0.00271 -0.00143 -0.00418 3.12742 D37 -0.01090 0.00008 -0.00274 -0.00559 -0.00836 -0.01926 D38 -0.56838 0.00034 0.01552 -0.02349 -0.00781 -0.57619 D39 1.51678 0.00011 0.01480 -0.02454 -0.00977 1.50701 D40 -2.70994 0.00025 0.01366 -0.01944 -0.00575 -2.71570 D41 2.58293 0.00015 0.01883 -0.02583 -0.00682 2.57611 D42 -1.61510 -0.00008 0.01812 -0.02689 -0.00877 -1.62388 D43 0.44136 0.00006 0.01698 -0.02179 -0.00475 0.43661 D44 0.00336 0.00003 -0.00217 -0.00008 -0.00227 0.00109 D45 3.14125 -0.00001 -0.00067 0.00155 0.00089 -3.14104 D46 -3.13732 0.00011 -0.00215 0.00409 0.00191 -3.13541 D47 0.00057 0.00007 -0.00065 0.00572 0.00506 0.00564 Item Value Threshold Converged? Maximum Force 0.002836 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.078201 0.001800 NO RMS Displacement 0.017422 0.001200 NO Predicted change in Energy=-1.396443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.967672 0.530123 0.221133 2 8 0 -1.032017 0.057843 -1.160411 3 8 0 -1.483509 2.129769 0.337028 4 6 0 -6.193097 0.916205 -0.434949 5 6 0 -5.131539 1.817113 -0.496130 6 6 0 -3.864219 1.473148 0.006108 7 6 0 -3.669783 0.201963 0.571871 8 6 0 -4.746080 -0.703832 0.623987 9 6 0 -5.997930 -0.350470 0.125611 10 1 0 -2.647825 2.794345 -1.209681 11 1 0 -7.169438 1.194905 -0.826517 12 1 0 -5.284839 2.796911 -0.947863 13 6 0 -2.777865 2.506466 -0.143380 14 6 0 -2.360965 -0.217026 1.133178 15 1 0 -4.597668 -1.693006 1.054083 16 1 0 -6.823385 -1.058915 0.171620 17 1 0 -3.001627 3.411553 0.461700 18 1 0 -2.276815 0.104507 2.191517 19 1 0 -2.249536 -1.316737 1.131007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461455 0.000000 3 O 1.684751 2.595967 0.000000 4 C 5.280585 5.282029 4.924318 0.000000 5 C 4.416854 4.510252 3.755000 1.393659 0.000000 6 C 3.053771 3.374199 2.491674 2.434829 1.405936 7 C 2.744470 3.159016 2.924275 2.809082 2.426122 8 C 3.995160 4.190285 4.330821 2.416553 2.785392 9 C 5.107648 5.145956 5.155219 1.398851 2.415701 10 H 3.161778 3.178317 2.046852 4.086144 2.762783 11 H 6.324667 6.250787 5.878572 1.088228 2.156231 12 H 5.014260 5.063019 4.067693 2.150597 1.089755 13 C 2.704736 3.174601 1.431101 3.778591 2.477785 14 C 1.825192 2.664996 2.628922 4.292840 3.803741 15 H 4.337394 4.547893 4.982546 3.401558 3.874160 16 H 6.067691 6.046603 6.221683 2.160159 3.402907 17 H 3.535178 4.214022 1.990778 4.149243 2.827755 18 H 2.403626 3.575908 2.858347 4.784814 4.278541 19 H 2.425271 2.936395 3.618784 4.794782 4.557909 6 7 8 9 10 6 C 0.000000 7 C 1.404922 0.000000 8 C 2.428723 1.407691 0.000000 9 C 2.809375 2.434050 1.392973 0.000000 10 H 2.168713 3.307381 4.472388 4.784984 0.000000 11 H 3.419819 3.897308 3.403209 2.160362 4.811446 12 H 2.163462 3.413466 3.875071 3.401007 2.649981 13 C 1.506737 2.572515 3.843011 4.313149 1.112107 14 C 2.527201 1.484460 2.486971 3.776309 3.826177 15 H 3.414781 2.164349 1.088795 2.150627 5.390996 16 H 3.898128 3.419828 2.155439 1.088755 5.847299 17 H 2.170033 3.280250 4.472790 4.821162 1.816490 18 H 3.028042 2.138483 3.034441 4.280381 4.352128 19 H 3.414097 2.153180 2.620201 3.999369 4.747467 11 12 13 14 15 11 H 0.000000 12 H 2.476462 0.000000 13 C 4.633873 2.648861 0.000000 14 C 5.381019 4.686532 3.036579 0.000000 15 H 4.300080 4.963804 4.730874 2.680972 0.000000 16 H 2.489123 4.299740 5.401610 4.641827 2.476818 17 H 4.893228 2.752763 1.111474 3.745387 5.380966 18 H 5.851090 5.113995 3.387063 1.109300 3.148201 19 H 5.860520 5.518774 4.064489 1.105343 2.379333 16 17 18 19 16 H 0.000000 17 H 5.888554 0.000000 18 H 5.109289 3.801864 0.000000 19 H 4.680491 4.834288 1.773516 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 16 0 -2.172232 -0.395851 0.014223 2 8 0 -2.045985 -0.460883 1.468762 3 8 0 -1.779885 1.139464 -0.557842 4 6 0 3.021375 0.503952 0.332630 5 6 0 1.896761 1.313741 0.185078 6 6 0 0.649246 0.760385 -0.152797 7 6 0 0.539560 -0.627873 -0.338572 8 6 0 1.679408 -1.438850 -0.181545 9 6 0 2.910722 -0.878589 0.150641 10 1 0 -0.638831 2.283052 0.699060 11 1 0 3.981522 0.944684 0.593615 12 1 0 1.985031 2.388348 0.343171 13 6 0 -0.508286 1.719932 -0.251011 14 6 0 -0.744859 -1.272284 -0.710895 15 1 0 1.597133 -2.516115 -0.316467 16 1 0 3.785830 -1.515418 0.269057 17 1 0 -0.364640 2.434394 -1.090228 18 1 0 -0.873312 -1.263371 -1.812696 19 1 0 -0.773621 -2.333090 -0.401625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0762457 0.7548290 0.6309875 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5412948349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004454 0.000922 0.000789 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777880504367E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000426876 0.001420152 -0.000342220 2 8 -0.000173324 -0.000127816 -0.000263185 3 8 -0.001938270 -0.000808721 -0.000000521 4 6 -0.000332187 0.000928156 -0.000270703 5 6 -0.000046488 0.000372295 -0.000534684 6 6 0.001158808 0.000713100 -0.001634470 7 6 -0.001848342 0.000668472 -0.000342774 8 6 -0.000024695 -0.000350073 0.000154516 9 6 -0.000492506 -0.000660628 0.000499137 10 1 -0.000267241 -0.000474508 0.000524033 11 1 -0.000074661 0.000090352 -0.000055064 12 1 -0.000142892 0.000177607 0.000183966 13 6 0.000952260 -0.001675719 0.001219548 14 6 0.002326728 0.000550593 0.000812278 15 1 0.000025226 -0.000011372 0.000061216 16 1 -0.000040188 -0.000138571 -0.000100293 17 1 0.000235452 0.000188119 -0.000210241 18 1 -0.000153448 -0.000296964 0.000096506 19 1 0.000408892 -0.000564474 0.000202953 ------------------------------------------------------------------- Cartesian Forces: Max 0.002326728 RMS 0.000737042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002845852 RMS 0.000508052 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -9.19D-06 DEPred=-1.40D-04 R= 6.58D-02 Trust test= 6.58D-02 RLast= 1.67D-01 DXMaxT set to 1.30D-01 ITU= -1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00861 0.01281 0.01624 0.01754 Eigenvalues --- 0.02019 0.02100 0.02119 0.02121 0.02135 Eigenvalues --- 0.02597 0.04506 0.05906 0.06303 0.06771 Eigenvalues --- 0.07109 0.09972 0.10748 0.12201 0.12400 Eigenvalues --- 0.14851 0.15994 0.16000 0.16002 0.16008 Eigenvalues --- 0.20105 0.21356 0.22000 0.22721 0.23192 Eigenvalues --- 0.24467 0.24719 0.32068 0.32536 0.32755 Eigenvalues --- 0.33184 0.33371 0.34400 0.34869 0.34943 Eigenvalues --- 0.34999 0.35029 0.38034 0.39917 0.41640 Eigenvalues --- 0.43248 0.44854 0.45811 0.46161 0.57871 Eigenvalues --- 0.92183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-5.07865667D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37441 1.62325 -0.99766 Iteration 1 RMS(Cart)= 0.06284269 RMS(Int)= 0.00347656 Iteration 2 RMS(Cart)= 0.00398389 RMS(Int)= 0.00093666 Iteration 3 RMS(Cart)= 0.00001319 RMS(Int)= 0.00093659 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76175 0.00030 0.00156 0.00064 0.00220 2.76395 R2 3.18372 -0.00128 -0.00313 0.00841 0.00533 3.18905 R3 3.44911 0.00007 0.00112 -0.00315 -0.00120 3.44791 R4 2.70439 -0.00192 -0.00491 -0.00088 -0.00656 2.69783 R5 2.63363 0.00021 -0.00125 0.00074 -0.00038 2.63325 R6 2.64345 0.00125 0.00031 0.00179 0.00247 2.64592 R7 2.05645 0.00011 -0.00020 0.00025 0.00005 2.05651 R8 2.65683 0.00050 -0.00027 0.00163 0.00113 2.65796 R9 2.05934 0.00010 -0.00021 0.00036 0.00015 2.05949 R10 2.65492 0.00015 -0.00316 0.00154 -0.00217 2.65275 R11 2.84732 -0.00163 -0.00108 0.00027 -0.00173 2.84559 R12 2.66015 0.00061 -0.00110 0.00307 0.00184 2.66199 R13 2.80522 0.00285 0.00136 0.00525 0.00737 2.81260 R14 2.63234 0.00080 -0.00127 0.00151 0.00048 2.63282 R15 2.05752 0.00004 -0.00021 0.00042 0.00021 2.05773 R16 2.05745 0.00012 -0.00036 0.00031 -0.00004 2.05740 R17 2.10158 -0.00066 0.00153 -0.00141 0.00012 2.10170 R18 2.10038 -0.00001 0.00004 0.00002 0.00005 2.10044 R19 2.09627 -0.00001 -0.00075 0.00203 0.00129 2.09756 R20 2.08880 0.00060 -0.00040 0.00171 0.00132 2.09011 A1 1.93733 0.00012 0.00559 -0.01147 -0.00533 1.93200 A2 1.88229 0.00004 -0.00071 0.00125 0.00018 1.88247 A3 1.69166 -0.00053 -0.01550 0.00120 -0.01641 1.67525 A4 2.09874 0.00060 -0.01849 -0.01385 -0.03627 2.06247 A5 2.09056 -0.00009 -0.00020 -0.00038 -0.00053 2.09003 A6 2.09675 -0.00002 0.00065 -0.00022 0.00041 2.09717 A7 2.09586 0.00012 -0.00045 0.00059 0.00012 2.09598 A8 2.10921 -0.00016 -0.00061 0.00025 -0.00094 2.10826 A9 2.08547 0.00002 0.00066 -0.00023 0.00070 2.08617 A10 2.08846 0.00015 -0.00001 -0.00001 0.00025 2.08871 A11 2.08285 0.00053 0.00094 0.00111 0.00274 2.08559 A12 2.03386 0.00000 -0.00053 -0.00264 -0.00083 2.03303 A13 2.16601 -0.00052 -0.00014 0.00137 -0.00231 2.16370 A14 2.08438 -0.00019 -0.00008 -0.00182 -0.00186 2.08252 A15 2.12901 -0.00068 0.00218 0.00438 0.00495 2.13396 A16 2.06974 0.00086 -0.00212 -0.00260 -0.00318 2.06656 A17 2.10673 -0.00006 0.00018 0.00077 0.00058 2.10732 A18 2.08862 0.00000 -0.00057 -0.00006 -0.00044 2.08818 A19 2.08782 0.00007 0.00040 -0.00073 -0.00014 2.08767 A20 2.09262 -0.00002 -0.00020 0.00006 0.00000 2.09262 A21 2.09482 0.00004 -0.00027 0.00012 -0.00023 2.09459 A22 2.09575 -0.00001 0.00048 -0.00018 0.00022 2.09597 A23 2.02448 0.00111 -0.01119 -0.00419 -0.02038 2.00410 A24 1.85901 -0.00029 0.01313 0.00519 0.01996 1.87898 A25 1.78614 -0.00037 -0.00423 0.00021 -0.00256 1.78358 A26 1.93581 -0.00056 -0.00298 -0.00462 -0.00676 1.92905 A27 1.93831 0.00004 0.00704 0.00287 0.01133 1.94964 A28 1.91210 0.00006 -0.00130 0.00122 -0.00039 1.91171 A29 1.94825 -0.00012 0.00181 0.01011 0.01110 1.95936 A30 1.87568 0.00020 0.00122 -0.00374 -0.00254 1.87314 A31 1.90639 -0.00015 0.00242 -0.00349 -0.00055 1.90584 A32 1.92391 -0.00009 -0.00349 -0.00250 -0.00577 1.91815 A33 1.94868 0.00035 -0.00144 -0.00052 -0.00176 1.94692 A34 1.85730 -0.00020 -0.00053 -0.00053 -0.00115 1.85615 D1 0.97490 -0.00041 -0.07651 -0.03299 -0.10903 0.86587 D2 -0.98281 -0.00025 -0.07007 -0.03164 -0.10028 -1.08309 D3 -1.07879 -0.00005 0.00236 -0.01687 -0.01443 -1.09322 D4 3.09287 0.00000 0.00476 -0.01747 -0.01236 3.08051 D5 1.08473 0.00021 0.00348 -0.01307 -0.00938 1.07535 D6 0.92366 -0.00012 0.00197 -0.02850 -0.02681 0.89686 D7 -1.18787 -0.00007 0.00437 -0.02909 -0.02474 -1.21260 D8 3.08718 0.00014 0.00309 -0.02470 -0.02176 3.06542 D9 0.59191 0.00021 0.10674 0.08361 0.18920 0.78111 D10 -1.57180 0.00041 0.10802 0.08843 0.19651 -1.37530 D11 2.70469 0.00061 0.10629 0.08502 0.19040 2.89509 D12 -0.00639 -0.00004 0.00208 -0.00011 0.00193 -0.00446 D13 3.12504 0.00017 0.00182 0.00099 0.00274 3.12778 D14 3.14073 -0.00005 0.00173 -0.00006 0.00167 -3.14079 D15 -0.01103 0.00016 0.00147 0.00104 0.00248 -0.00855 D16 0.00396 0.00003 -0.00126 0.00357 0.00233 0.00629 D17 -3.13709 0.00007 -0.00101 0.00280 0.00182 -3.13527 D18 3.14003 0.00004 -0.00091 0.00352 0.00259 -3.14056 D19 -0.00102 0.00007 -0.00066 0.00274 0.00208 0.00106 D20 0.00371 0.00000 -0.00054 -0.00463 -0.00517 -0.00146 D21 3.11385 0.00027 -0.00674 -0.00982 -0.01671 3.09714 D22 -3.12770 -0.00021 -0.00028 -0.00572 -0.00598 -3.13369 D23 -0.01756 0.00006 -0.00648 -0.01092 -0.01752 -0.03509 D24 0.00134 0.00007 -0.00178 0.00586 0.00414 0.00548 D25 -3.12945 0.00013 0.00143 0.01034 0.01176 -3.11769 D26 -3.10626 -0.00024 0.00471 0.01155 0.01656 -3.08970 D27 0.04613 -0.00018 0.00792 0.01603 0.02418 0.07031 D28 -3.11146 0.00001 -0.06735 -0.07578 -0.14295 3.02878 D29 -0.98810 -0.00001 -0.06049 -0.07569 -0.13681 -1.12491 D30 1.14257 -0.00028 -0.05938 -0.07536 -0.13419 1.00838 D31 -0.00299 0.00032 -0.07369 -0.08126 -0.15496 -0.15794 D32 2.12037 0.00031 -0.06683 -0.08117 -0.14882 1.97155 D33 -2.03213 0.00003 -0.06572 -0.08084 -0.14620 -2.17834 D34 -0.00374 -0.00009 0.00261 -0.00247 0.00006 -0.00368 D35 3.13276 0.00000 0.00520 -0.00490 0.00024 3.13300 D36 3.12742 -0.00015 -0.00051 -0.00675 -0.00721 3.12021 D37 -0.01926 -0.00006 0.00208 -0.00918 -0.00703 -0.02629 D38 -0.57619 0.00001 0.02274 0.03652 0.05981 -0.51638 D39 1.50701 0.00013 0.02314 0.03670 0.05994 1.56694 D40 -2.71570 0.00004 0.01932 0.03410 0.05371 -2.66198 D41 2.57611 0.00008 0.02593 0.04096 0.06736 2.64347 D42 -1.62388 0.00020 0.02633 0.04114 0.06749 -1.55639 D43 0.43661 0.00011 0.02251 0.03854 0.06126 0.49787 D44 0.00109 0.00004 -0.00108 -0.00229 -0.00332 -0.00223 D45 -3.14104 0.00000 -0.00133 -0.00151 -0.00281 3.13933 D46 -3.13541 -0.00005 -0.00367 0.00015 -0.00350 -3.13892 D47 0.00564 -0.00009 -0.00391 0.00092 -0.00299 0.00264 Item Value Threshold Converged? Maximum Force 0.002846 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.284885 0.001800 NO RMS Displacement 0.063113 0.001200 NO Predicted change in Energy=-1.616371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.954185 0.575476 0.277445 2 8 0 -0.973385 0.169261 -1.127501 3 8 0 -1.533541 2.150985 0.450707 4 6 0 -6.204936 0.929405 -0.408869 5 6 0 -5.139276 1.824508 -0.478767 6 6 0 -3.866471 1.467717 0.001859 7 6 0 -3.670264 0.194627 0.559828 8 6 0 -4.752046 -0.705499 0.621900 9 6 0 -6.008445 -0.343188 0.140993 10 1 0 -2.568463 2.656204 -1.255737 11 1 0 -7.185243 1.216030 -0.784560 12 1 0 -5.293083 2.809418 -0.919267 13 6 0 -2.771831 2.486433 -0.175580 14 6 0 -2.357835 -0.236436 1.113849 15 1 0 -4.603789 -1.697273 1.046305 16 1 0 -6.836644 -1.048020 0.192322 17 1 0 -3.026752 3.452739 0.310945 18 1 0 -2.297666 0.026102 2.190654 19 1 0 -2.231955 -1.333624 1.053386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462619 0.000000 3 O 1.687572 2.594561 0.000000 4 C 5.307229 5.335108 4.904392 0.000000 5 C 4.432486 4.529387 3.737892 1.393458 0.000000 6 C 3.058341 3.366212 2.472020 2.434522 1.406533 7 C 2.757149 3.181332 2.899108 2.811198 2.427589 8 C 4.022847 4.254866 4.306690 2.417909 2.786099 9 C 5.138883 5.217615 5.132406 1.400160 2.416291 10 H 3.047289 2.957297 2.058704 4.113753 2.811491 11 H 6.353287 6.308765 5.860185 1.088256 2.156324 12 H 5.024803 5.066910 4.055184 2.150914 1.089837 13 C 2.675972 3.083804 1.427629 3.776899 2.476866 14 C 1.824557 2.665510 2.611321 4.298609 3.810555 15 H 4.367625 4.624847 4.958856 3.403034 3.874988 16 H 6.102976 6.132007 6.198653 2.161179 3.403356 17 H 3.546167 4.131183 1.985895 4.121432 2.781643 18 H 2.401484 3.575524 2.850690 4.779146 4.293579 19 H 2.424757 2.932393 3.604650 4.800423 4.557829 6 7 8 9 10 6 C 0.000000 7 C 1.403775 0.000000 8 C 2.427253 1.408663 0.000000 9 C 2.808343 2.435521 1.393227 0.000000 10 H 2.163071 3.251093 4.426579 4.772912 0.000000 11 H 3.419949 3.899452 3.404534 2.161634 4.859092 12 H 2.164222 3.414439 3.875894 3.402179 2.749589 13 C 1.505823 2.569120 3.840007 4.310759 1.112170 14 C 2.533109 1.488362 2.488831 3.779524 3.745220 15 H 3.413453 2.165044 1.088906 2.150859 5.328669 16 H 3.897068 3.421286 2.155785 1.088731 5.833997 17 H 2.177378 3.330367 4.512679 4.829952 1.816312 18 H 3.054542 2.138228 3.003366 4.255276 4.343775 19 H 3.409525 2.155894 2.632789 4.009402 4.622122 11 12 13 14 15 11 H 0.000000 12 H 2.477358 0.000000 13 C 4.632816 2.648415 0.000000 14 C 5.386788 4.693236 3.041058 0.000000 15 H 4.301547 4.964762 4.727839 2.680096 0.000000 16 H 2.490330 4.300935 5.399112 4.644094 2.477188 17 H 4.847272 2.657732 1.111503 3.834334 5.436030 18 H 5.844334 5.137215 3.446320 1.109980 3.098025 19 H 5.866331 5.516036 4.049031 1.106039 2.399559 16 17 18 19 16 H 0.000000 17 H 5.897981 0.000000 18 H 5.074386 3.975766 0.000000 19 H 4.693204 4.908379 1.773852 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 16 0 -2.185044 -0.392390 -0.006912 2 8 0 -2.097713 -0.372786 1.452965 3 8 0 -1.742191 1.103247 -0.651002 4 6 0 3.033891 0.521610 0.299682 5 6 0 1.900020 1.319623 0.160981 6 6 0 0.649547 0.748548 -0.136549 7 6 0 0.545409 -0.642139 -0.296957 8 6 0 1.695950 -1.441524 -0.150095 9 6 0 2.929630 -0.866279 0.146904 10 1 0 -0.710726 2.153141 0.788464 11 1 0 3.996158 0.974334 0.530733 12 1 0 1.982809 2.398208 0.293439 13 6 0 -0.520748 1.693557 -0.206328 14 6 0 -0.740219 -1.308176 -0.641599 15 1 0 1.619654 -2.521611 -0.265447 16 1 0 3.811672 -1.494374 0.260191 17 1 0 -0.358557 2.493763 -0.960519 18 1 0 -0.848407 -1.373060 -1.744386 19 1 0 -0.773555 -2.347165 -0.263823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1101615 0.7492873 0.6274179 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6485674621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.011052 0.002427 -0.000080 Ang= 1.30 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) = -0.779147989211E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000250284 -0.000503444 0.001158529 2 8 0.000020122 0.000345306 -0.000398692 3 8 0.000537396 0.000651190 -0.001206543 4 6 -0.000085015 0.000100593 0.000079677 5 6 -0.000122584 -0.000150788 -0.000313235 6 6 -0.000575006 0.001137295 -0.001914966 7 6 -0.000690170 -0.000702793 0.000571512 8 6 0.000078172 -0.000025276 0.000077395 9 6 -0.000073946 0.000117383 0.000282493 10 1 0.000016010 -0.000070730 0.000391749 11 1 -0.000014390 0.000015433 0.000014734 12 1 -0.000074170 0.000032726 0.000174956 13 6 -0.000095669 -0.000265389 0.001289400 14 6 0.000929276 -0.000124187 0.000215700 15 1 0.000005982 0.000094298 0.000011805 16 1 0.000009214 -0.000052183 -0.000068300 17 1 -0.000007859 -0.000087403 -0.000245365 18 1 -0.000206367 -0.000279936 -0.000119466 19 1 0.000098719 -0.000232092 -0.000001383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914966 RMS 0.000497580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001224981 RMS 0.000259926 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.27D-04 DEPred=-1.62D-04 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 5.36D-01 DXNew= 2.1875D-01 1.6080D+00 Trust test= 7.84D-01 RLast= 5.36D-01 DXMaxT set to 2.19D-01 ITU= 1 -1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00875 0.01329 0.01621 0.01775 Eigenvalues --- 0.02018 0.02096 0.02119 0.02121 0.02138 Eigenvalues --- 0.02657 0.04566 0.05888 0.06170 0.06781 Eigenvalues --- 0.07131 0.10090 0.10855 0.12079 0.12271 Eigenvalues --- 0.14822 0.15993 0.16002 0.16002 0.16009 Eigenvalues --- 0.19597 0.21369 0.22000 0.22747 0.23231 Eigenvalues --- 0.24553 0.24864 0.32051 0.32550 0.32800 Eigenvalues --- 0.33193 0.33564 0.34599 0.34870 0.34945 Eigenvalues --- 0.35005 0.35020 0.38186 0.39830 0.41606 Eigenvalues --- 0.43393 0.45130 0.45828 0.46182 0.55645 Eigenvalues --- 0.92231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.59463865D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00996 0.22306 -0.88844 0.65542 Iteration 1 RMS(Cart)= 0.00885453 RMS(Int)= 0.00057400 Iteration 2 RMS(Cart)= 0.00010954 RMS(Int)= 0.00056736 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00056736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76395 0.00029 -0.00077 0.00047 -0.00030 2.76365 R2 3.18905 0.00029 -0.00074 0.00076 -0.00001 3.18904 R3 3.44791 0.00023 0.00026 -0.00090 -0.00114 3.44677 R4 2.69783 0.00017 0.00155 -0.00162 0.00041 2.69824 R5 2.63325 0.00005 0.00073 -0.00083 -0.00017 2.63308 R6 2.64592 0.00016 0.00038 -0.00073 -0.00057 2.64535 R7 2.05651 0.00001 0.00015 -0.00019 -0.00004 2.05646 R8 2.65796 0.00016 0.00027 -0.00062 -0.00021 2.65775 R9 2.05949 -0.00003 0.00013 -0.00018 -0.00005 2.05944 R10 2.65275 0.00122 0.00184 -0.00045 0.00171 2.65446 R11 2.84559 0.00014 -0.00047 -0.00017 -0.00008 2.84551 R12 2.66199 -0.00013 0.00063 -0.00189 -0.00118 2.66081 R13 2.81260 0.00115 0.00091 -0.00003 0.00042 2.81302 R14 2.63282 0.00012 0.00097 -0.00111 -0.00028 2.63254 R15 2.05773 -0.00008 0.00011 -0.00040 -0.00030 2.05744 R16 2.05740 0.00002 0.00022 -0.00023 -0.00001 2.05739 R17 2.10170 -0.00039 -0.00100 -0.00002 -0.00102 2.10067 R18 2.10044 -0.00018 0.00014 -0.00044 -0.00030 2.10014 R19 2.09756 -0.00019 0.00008 -0.00023 -0.00014 2.09742 R20 2.09011 0.00024 0.00035 0.00062 0.00097 2.09108 A1 1.93200 -0.00048 -0.00097 -0.00442 -0.00571 1.92629 A2 1.88247 0.00014 -0.00005 0.00056 0.00067 1.88314 A3 1.67525 0.00015 0.00562 0.00175 0.00866 1.68391 A4 2.06247 0.00013 0.01069 -0.00440 0.00874 2.07121 A5 2.09003 0.00008 0.00014 -0.00007 0.00004 2.09007 A6 2.09717 -0.00004 -0.00036 0.00006 -0.00028 2.09688 A7 2.09598 -0.00003 0.00022 0.00002 0.00025 2.09623 A8 2.10826 -0.00006 0.00001 -0.00032 0.00004 2.10830 A9 2.08617 0.00000 -0.00024 0.00006 -0.00034 2.08583 A10 2.08871 0.00007 0.00022 0.00028 0.00033 2.08905 A11 2.08559 -0.00004 -0.00009 0.00009 -0.00041 2.08518 A12 2.03303 0.00068 0.00102 0.00120 0.00084 2.03387 A13 2.16370 -0.00063 -0.00104 -0.00111 0.00000 2.16369 A14 2.08252 -0.00015 -0.00004 0.00002 -0.00005 2.08247 A15 2.13396 0.00007 -0.00206 0.00142 0.00032 2.13428 A16 2.06656 0.00008 0.00212 -0.00147 -0.00026 2.06630 A17 2.10732 0.00002 -0.00023 0.00009 0.00008 2.10740 A18 2.08818 -0.00004 0.00028 -0.00028 -0.00012 2.08807 A19 2.08767 0.00002 -0.00005 0.00020 0.00004 2.08771 A20 2.09262 0.00016 0.00019 0.00019 0.00029 2.09292 A21 2.09459 -0.00007 0.00008 0.00003 0.00015 2.09474 A22 2.09597 -0.00009 -0.00027 -0.00022 -0.00045 2.09552 A23 2.00410 0.00068 0.00595 -0.00017 0.00881 2.01291 A24 1.87898 -0.00030 -0.00699 0.00126 -0.00673 1.87225 A25 1.78358 -0.00012 0.00267 -0.00079 0.00100 1.78458 A26 1.92905 -0.00024 0.00088 -0.00128 -0.00092 1.92813 A27 1.94964 -0.00001 -0.00282 0.00149 -0.00218 1.94746 A28 1.91171 -0.00002 0.00006 -0.00047 -0.00023 1.91148 A29 1.95936 0.00009 -0.00209 0.00446 0.00281 1.96217 A30 1.87314 0.00005 0.00018 0.00169 0.00189 1.87503 A31 1.90584 0.00004 -0.00102 -0.00094 -0.00227 1.90358 A32 1.91815 -0.00017 0.00185 -0.00257 -0.00085 1.91730 A33 1.94692 0.00005 0.00142 -0.00215 -0.00084 1.94608 A34 1.85615 -0.00007 -0.00028 -0.00062 -0.00085 1.85530 D1 0.86587 0.00049 0.03654 -0.00286 0.03344 0.89931 D2 -1.08309 0.00040 0.03428 -0.00310 0.03036 -1.05272 D3 -1.09322 0.00010 0.00217 -0.00908 -0.00694 -1.10016 D4 3.08051 0.00022 0.00105 -0.00971 -0.00886 3.07164 D5 1.07535 0.00026 0.00181 -0.00940 -0.00772 1.06763 D6 0.89686 -0.00032 0.00337 -0.01302 -0.00947 0.88738 D7 -1.21260 -0.00020 0.00226 -0.01365 -0.01139 -1.22400 D8 3.06542 -0.00017 0.00302 -0.01334 -0.01025 3.05518 D9 0.78111 -0.00027 -0.05957 0.01839 -0.04047 0.74064 D10 -1.37530 -0.00019 -0.05932 0.01919 -0.04015 -1.41545 D11 2.89509 0.00000 -0.05788 0.01959 -0.03774 2.85735 D12 -0.00446 -0.00007 -0.00121 -0.00022 -0.00140 -0.00587 D13 3.12778 0.00012 0.00042 0.00296 0.00342 3.13120 D14 -3.14079 -0.00008 -0.00109 -0.00149 -0.00259 3.13981 D15 -0.00855 0.00011 0.00053 0.00169 0.00224 -0.00631 D16 0.00629 0.00000 0.00009 -0.00076 -0.00068 0.00561 D17 -3.13527 0.00005 0.00049 0.00031 0.00078 -3.13449 D18 -3.14056 0.00001 -0.00002 0.00051 0.00050 -3.14006 D19 0.00106 0.00006 0.00037 0.00158 0.00196 0.00302 D20 -0.00146 0.00007 0.00114 0.00038 0.00152 0.00006 D21 3.09714 0.00022 0.00894 0.00463 0.01366 3.11080 D22 -3.13369 -0.00013 -0.00048 -0.00281 -0.00330 -3.13699 D23 -0.03509 0.00003 0.00731 0.00145 0.00883 -0.02626 D24 0.00548 0.00002 0.00002 0.00044 0.00042 0.00591 D25 -3.11769 0.00002 -0.00219 0.00216 -0.00003 -3.11772 D26 -3.08970 -0.00019 -0.00827 -0.00422 -0.01269 -3.10240 D27 0.07031 -0.00018 -0.01049 -0.00249 -0.01314 0.05717 D28 3.02878 -0.00002 0.03994 -0.02196 0.01788 3.04666 D29 -1.12491 -0.00011 0.03572 -0.02140 0.01470 -1.11022 D30 1.00838 -0.00031 0.03447 -0.02188 0.01226 1.02064 D31 -0.15794 0.00017 0.04804 -0.01745 0.03061 -0.12733 D32 1.97155 0.00007 0.04382 -0.01690 0.02743 1.99898 D33 -2.17834 -0.00013 0.04256 -0.01738 0.02499 -2.15335 D34 -0.00368 -0.00009 -0.00114 -0.00142 -0.00251 -0.00619 D35 3.13300 0.00000 -0.00209 0.00068 -0.00137 3.13163 D36 3.12021 -0.00010 0.00100 -0.00305 -0.00207 3.11814 D37 -0.02629 0.00000 0.00005 -0.00095 -0.00094 -0.02723 D38 -0.51638 0.00024 -0.01295 0.01734 0.00405 -0.51234 D39 1.56694 0.00025 -0.01287 0.02061 0.00767 1.57462 D40 -2.66198 0.00008 -0.01113 0.01688 0.00557 -2.65642 D41 2.64347 0.00025 -0.01515 0.01904 0.00360 2.64707 D42 -1.55639 0.00026 -0.01507 0.02231 0.00723 -1.54916 D43 0.49787 0.00009 -0.01333 0.01858 0.00512 0.50299 D44 -0.00223 0.00009 0.00108 0.00159 0.00265 0.00041 D45 3.13933 0.00003 0.00069 0.00052 0.00119 3.14052 D46 -3.13892 -0.00001 0.00203 -0.00052 0.00151 -3.13740 D47 0.00264 -0.00006 0.00164 -0.00159 0.00005 0.00270 Item Value Threshold Converged? Maximum Force 0.001225 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.040185 0.001800 NO RMS Displacement 0.008860 0.001200 NO Predicted change in Energy=-2.829440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.951399 0.572603 0.280470 2 8 0 -0.960941 0.159189 -1.122308 3 8 0 -1.524208 2.152824 0.431017 4 6 0 -6.205351 0.928390 -0.410776 5 6 0 -5.138760 1.821753 -0.486658 6 6 0 -3.865943 1.466100 -0.005541 7 6 0 -3.670595 0.194195 0.557684 8 6 0 -4.752698 -0.704314 0.623380 9 6 0 -6.009488 -0.341801 0.144071 10 1 0 -2.579174 2.677469 -1.250881 11 1 0 -7.186170 1.215318 -0.784829 12 1 0 -5.293328 2.806023 -0.928252 13 6 0 -2.773681 2.489027 -0.172746 14 6 0 -2.358274 -0.236526 1.112824 15 1 0 -4.604849 -1.694865 1.050374 16 1 0 -6.838225 -1.045679 0.199485 17 1 0 -3.029193 3.445974 0.331293 18 1 0 -2.301259 0.023318 2.190377 19 1 0 -2.232275 -1.334136 1.050928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462460 0.000000 3 O 1.687565 2.589338 0.000000 4 C 5.311160 5.348064 4.911309 0.000000 5 C 4.436536 4.541183 3.743891 1.393367 0.000000 6 C 3.061814 3.375533 2.479091 2.434374 1.406423 7 C 2.759360 3.188389 2.908479 2.811040 2.427983 8 C 4.024671 4.262685 4.315482 2.417727 2.786080 9 C 5.141887 5.229009 5.140353 1.399859 2.415978 10 H 3.070041 2.996155 2.053530 4.112689 2.804954 11 H 6.357697 6.323194 5.866431 1.088232 2.156052 12 H 5.030062 5.080647 4.059624 2.150598 1.089810 13 C 2.683057 3.100942 1.427845 3.777381 2.477377 14 C 1.823952 2.665511 2.620977 4.298649 3.811293 15 H 4.368278 4.629917 4.967762 3.402652 3.874807 16 H 6.105744 6.143396 6.206674 2.160995 3.403108 17 H 3.546276 4.146515 1.986746 4.120300 2.785213 18 H 2.402411 3.576143 2.869487 4.777770 4.295613 19 H 2.422787 2.927330 3.611723 4.800098 4.557572 6 7 8 9 10 6 C 0.000000 7 C 1.404680 0.000000 8 C 2.427462 1.408041 0.000000 9 C 2.808144 2.434910 1.393081 0.000000 10 H 2.161958 3.260178 4.435484 4.777963 0.000000 11 H 3.419663 3.899269 3.404384 2.161494 4.855873 12 H 2.164306 3.415101 3.875862 3.401699 2.736283 13 C 1.505780 2.569871 3.840280 4.310964 1.111629 14 C 2.534312 1.488586 2.488301 3.779011 3.758626 15 H 3.413596 2.164283 1.088749 2.150623 5.340079 16 H 3.896862 3.420449 2.155375 1.088724 5.839941 17 H 2.175663 3.322156 4.503407 4.823323 1.815597 18 H 3.058089 2.137748 2.999080 4.251075 4.354769 19 H 3.409738 2.155887 2.632870 4.009296 4.638064 11 12 13 14 15 11 H 0.000000 12 H 2.476643 0.000000 13 C 4.633254 2.649510 0.000000 14 C 5.386791 4.694426 3.042021 0.000000 15 H 4.301204 4.964571 4.728018 2.679132 0.000000 16 H 2.490391 4.300478 5.399373 4.643153 2.476575 17 H 4.847887 2.668764 1.111346 3.823837 5.424758 18 H 5.842523 5.140212 3.447790 1.109905 3.091648 19 H 5.866072 5.516169 4.050564 1.106551 2.399840 16 17 18 19 16 H 0.000000 17 H 5.890759 0.000000 18 H 5.068576 3.962405 0.000000 19 H 4.692860 4.899225 1.773636 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 16 0 -2.186195 -0.393105 -0.011365 2 8 0 -2.108751 -0.380068 1.448984 3 8 0 -1.747804 1.111949 -0.636267 4 6 0 3.036659 0.519346 0.301118 5 6 0 1.903043 1.318364 0.167120 6 6 0 0.652036 0.749165 -0.131240 7 6 0 0.547195 -0.641934 -0.295493 8 6 0 1.696934 -1.441810 -0.151000 9 6 0 2.931370 -0.867723 0.144412 10 1 0 -0.698278 2.175307 0.772546 11 1 0 3.999705 0.971204 0.530501 12 1 0 1.987700 2.396779 0.299559 13 6 0 -0.515476 1.696508 -0.213889 14 6 0 -0.738869 -1.307048 -0.641250 15 1 0 1.619840 -2.521507 -0.267982 16 1 0 3.813065 -1.496824 0.254718 17 1 0 -0.351122 2.481695 -0.983017 18 1 0 -0.843164 -1.375673 -1.744111 19 1 0 -0.773530 -2.345556 -0.260783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1095032 0.7478625 0.6256932 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4995688517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000821 0.000307 0.000236 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779584465987E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001961 0.000558379 0.000399161 2 8 0.000015572 -0.000107875 -0.000348172 3 8 -0.000109420 -0.000209802 -0.000077761 4 6 -0.000226026 0.000086825 -0.000009818 5 6 0.000138349 0.000097070 -0.000102936 6 6 -0.000015265 0.000583077 -0.000577445 7 6 -0.000182066 0.000118514 0.000029415 8 6 0.000066411 -0.000234490 0.000167087 9 6 -0.000319022 -0.000085199 0.000063188 10 1 -0.000068410 0.000065661 -0.000043571 11 1 -0.000043900 -0.000007202 -0.000034905 12 1 0.000001646 0.000021081 0.000030893 13 6 0.000166203 -0.000531047 0.000471275 14 6 0.000620297 0.000046772 0.000218778 15 1 -0.000014427 -0.000021682 0.000072416 16 1 -0.000051593 -0.000044102 -0.000032883 17 1 0.000071581 -0.000015895 -0.000098669 18 1 -0.000097472 -0.000215564 -0.000132575 19 1 0.000049504 -0.000104521 0.000006524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620297 RMS 0.000220920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640434 RMS 0.000135809 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -4.36D-05 DEPred=-2.83D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 3.6789D-01 3.2077D-01 Trust test= 1.54D+00 RLast= 1.07D-01 DXMaxT set to 3.21D-01 ITU= 1 1 -1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00597 0.01386 0.01623 0.01763 Eigenvalues --- 0.02008 0.02112 0.02118 0.02121 0.02125 Eigenvalues --- 0.02551 0.04433 0.05740 0.06257 0.06790 Eigenvalues --- 0.07119 0.10095 0.10883 0.12003 0.12324 Eigenvalues --- 0.14916 0.15991 0.16001 0.16003 0.16020 Eigenvalues --- 0.19743 0.21350 0.22001 0.22752 0.22869 Eigenvalues --- 0.23920 0.24739 0.32144 0.32685 0.32737 Eigenvalues --- 0.33194 0.33458 0.34719 0.34870 0.34960 Eigenvalues --- 0.35000 0.35156 0.37489 0.39759 0.41596 Eigenvalues --- 0.43580 0.44997 0.45847 0.46487 0.52810 Eigenvalues --- 0.92085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.86519293D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90968 -0.18161 -0.51248 -0.25207 0.03648 Iteration 1 RMS(Cart)= 0.04989954 RMS(Int)= 0.00173864 Iteration 2 RMS(Cart)= 0.00196609 RMS(Int)= 0.00074619 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00074619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76365 0.00036 0.00102 0.00067 0.00168 2.76533 R2 3.18904 -0.00036 0.00707 -0.00103 0.00615 3.19518 R3 3.44677 0.00005 -0.00305 -0.00090 -0.00349 3.44328 R4 2.69824 -0.00018 -0.00249 -0.00039 -0.00333 2.69490 R5 2.63308 0.00031 -0.00029 0.00079 0.00063 2.63371 R6 2.64535 0.00027 0.00066 -0.00012 0.00088 2.64623 R7 2.05646 0.00005 -0.00001 0.00009 0.00008 2.05654 R8 2.65775 0.00009 0.00055 -0.00042 -0.00007 2.65769 R9 2.05944 0.00001 0.00009 -0.00007 0.00002 2.05946 R10 2.65446 0.00033 0.00033 -0.00002 -0.00015 2.65431 R11 2.84551 -0.00022 -0.00003 -0.00035 -0.00092 2.84459 R12 2.66081 0.00035 0.00042 0.00057 0.00086 2.66167 R13 2.81302 0.00064 0.00382 -0.00009 0.00415 2.81717 R14 2.63254 0.00041 0.00000 0.00072 0.00093 2.63347 R15 2.05744 0.00005 -0.00007 0.00019 0.00012 2.05755 R16 2.05739 0.00007 -0.00001 0.00015 0.00013 2.05753 R17 2.10067 0.00004 -0.00090 0.00134 0.00044 2.10112 R18 2.10014 -0.00007 -0.00041 -0.00016 -0.00058 2.09956 R19 2.09742 -0.00018 0.00129 -0.00067 0.00062 2.09804 R20 2.09108 0.00011 0.00177 0.00017 0.00194 2.09302 A1 1.92629 -0.00002 -0.01226 -0.00127 -0.01311 1.91318 A2 1.88314 0.00002 0.00133 0.00014 0.00115 1.88429 A3 1.68391 -0.00003 0.00126 0.00149 0.00082 1.68473 A4 2.07121 0.00010 -0.01659 -0.00212 -0.02174 2.04947 A5 2.09007 0.00001 -0.00036 -0.00004 -0.00034 2.08973 A6 2.09688 0.00001 -0.00005 0.00030 0.00022 2.09710 A7 2.09623 -0.00002 0.00042 -0.00026 0.00012 2.09635 A8 2.10830 0.00003 -0.00022 0.00038 -0.00034 2.10797 A9 2.08583 0.00000 -0.00002 0.00009 0.00031 2.08614 A10 2.08905 -0.00003 0.00026 -0.00048 0.00003 2.08908 A11 2.08518 0.00005 0.00104 -0.00013 0.00147 2.08665 A12 2.03387 0.00022 -0.00056 0.00106 0.00252 2.03639 A13 2.16369 -0.00027 -0.00048 -0.00091 -0.00401 2.15968 A14 2.08247 -0.00003 -0.00131 -0.00002 -0.00122 2.08125 A15 2.13428 -0.00008 0.00455 0.00177 0.00470 2.13898 A16 2.06630 0.00011 -0.00330 -0.00178 -0.00361 2.06269 A17 2.10740 -0.00003 0.00062 0.00019 0.00045 2.10785 A18 2.08807 0.00002 -0.00030 0.00008 -0.00005 2.08802 A19 2.08771 0.00001 -0.00031 -0.00027 -0.00040 2.08731 A20 2.09292 -0.00003 0.00022 -0.00037 -0.00003 2.09289 A21 2.09474 0.00000 0.00009 -0.00001 0.00002 2.09476 A22 2.09552 0.00003 -0.00031 0.00037 0.00000 2.09553 A23 2.01291 0.00032 -0.00512 -0.00096 -0.00978 2.00313 A24 1.87225 -0.00004 0.00638 0.00318 0.01067 1.88292 A25 1.78458 -0.00013 -0.00071 -0.00121 -0.00072 1.78387 A26 1.92813 -0.00008 -0.00455 0.00069 -0.00318 1.92495 A27 1.94746 -0.00003 0.00418 -0.00038 0.00483 1.95229 A28 1.91148 -0.00005 0.00041 -0.00141 -0.00122 1.91026 A29 1.96217 0.00001 0.01168 0.00417 0.01457 1.97674 A30 1.87503 0.00005 -0.00126 0.00098 -0.00009 1.87495 A31 1.90358 0.00002 -0.00318 -0.00099 -0.00359 1.89999 A32 1.91730 -0.00008 -0.00442 -0.00128 -0.00544 1.91185 A33 1.94608 0.00005 -0.00252 -0.00228 -0.00441 1.94167 A34 1.85530 -0.00006 -0.00092 -0.00076 -0.00187 1.85343 D1 0.89931 0.00001 -0.03248 -0.00193 -0.03400 0.86531 D2 -1.05272 0.00001 -0.03117 -0.00240 -0.03210 -1.08482 D3 -1.10016 -0.00007 -0.02109 -0.01218 -0.03321 -1.13337 D4 3.07164 -0.00001 -0.02190 -0.01381 -0.03538 3.03626 D5 1.06763 0.00002 -0.01852 -0.01293 -0.03134 1.03629 D6 0.88738 -0.00010 -0.03355 -0.01292 -0.04679 0.84059 D7 -1.22400 -0.00004 -0.03436 -0.01455 -0.04896 -1.27296 D8 3.05518 -0.00001 -0.03098 -0.01367 -0.04492 3.01026 D9 0.74064 0.00009 0.08765 0.01600 0.10294 0.84358 D10 -1.41545 0.00001 0.09210 0.01330 0.10559 -1.30986 D11 2.85735 0.00014 0.08952 0.01419 0.10313 2.96047 D12 -0.00587 -0.00001 -0.00010 0.00072 0.00059 -0.00528 D13 3.13120 0.00003 0.00332 -0.00035 0.00290 3.13410 D14 3.13981 -0.00001 -0.00123 0.00054 -0.00068 3.13913 D15 -0.00631 0.00004 0.00219 -0.00053 0.00164 -0.00468 D16 0.00561 -0.00001 0.00195 -0.00214 -0.00017 0.00544 D17 -3.13449 0.00001 0.00228 -0.00161 0.00070 -3.13379 D18 -3.14006 -0.00002 0.00307 -0.00196 0.00110 -3.13896 D19 0.00302 0.00001 0.00341 -0.00143 0.00197 0.00499 D20 0.00006 0.00003 -0.00327 0.00257 -0.00072 -0.00065 D21 3.11080 0.00008 -0.00456 0.00331 -0.00141 3.10939 D22 -3.13699 -0.00002 -0.00669 0.00364 -0.00304 -3.14003 D23 -0.02626 0.00003 -0.00798 0.00438 -0.00372 -0.02998 D24 0.00591 -0.00002 0.00475 -0.00440 0.00042 0.00633 D25 -3.11772 0.00001 0.00997 -0.00219 0.00784 -3.10987 D26 -3.10240 -0.00008 0.00612 -0.00523 0.00103 -3.10137 D27 0.05717 -0.00005 0.01135 -0.00302 0.00845 0.06562 D28 3.04666 -0.00005 -0.08223 -0.01537 -0.09738 2.94927 D29 -1.11022 0.00007 -0.08115 -0.01131 -0.09288 -1.20310 D30 1.02064 -0.00007 -0.08091 -0.01288 -0.09335 0.92728 D31 -0.12733 0.00001 -0.08355 -0.01458 -0.09799 -0.22532 D32 1.99898 0.00012 -0.08247 -0.01052 -0.09349 1.90549 D33 -2.15335 -0.00001 -0.08223 -0.01210 -0.09396 -2.24731 D34 -0.00619 -0.00001 -0.00295 0.00302 -0.00001 -0.00620 D35 3.13163 0.00004 -0.00269 0.00353 0.00081 3.13244 D36 3.11814 -0.00003 -0.00792 0.00093 -0.00702 3.11112 D37 -0.02723 0.00001 -0.00766 0.00144 -0.00621 -0.03344 D38 -0.51234 0.00011 0.04489 0.01651 0.06176 -0.45058 D39 1.57462 0.00012 0.04789 0.01958 0.06741 1.64203 D40 -2.65642 0.00003 0.04235 0.01643 0.05903 -2.59738 D41 2.64707 0.00013 0.05005 0.01868 0.06908 2.71615 D42 -1.54916 0.00015 0.05306 0.02175 0.07473 -1.47443 D43 0.50299 0.00006 0.04752 0.01860 0.06636 0.56934 D44 0.00041 0.00002 -0.00041 0.00027 -0.00012 0.00030 D45 3.14052 0.00000 -0.00075 -0.00027 -0.00099 3.13953 D46 -3.13740 -0.00002 -0.00067 -0.00025 -0.00093 -3.13834 D47 0.00270 -0.00004 -0.00101 -0.00078 -0.00180 0.00090 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.203917 0.001800 NO RMS Displacement 0.049839 0.001200 NO Predicted change in Energy=-2.834115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.939199 0.610795 0.339539 2 8 0 -0.885620 0.242359 -1.075656 3 8 0 -1.561104 2.175315 0.495667 4 6 0 -6.217014 0.938086 -0.389583 5 6 0 -5.145975 1.825243 -0.480285 6 6 0 -3.868873 1.461351 -0.017125 7 6 0 -3.671954 0.188838 0.543975 8 6 0 -4.758922 -0.703241 0.624973 9 6 0 -6.020647 -0.333511 0.163033 10 1 0 -2.524908 2.587149 -1.277815 11 1 0 -7.201526 1.231074 -0.749077 12 1 0 -5.300984 2.811461 -0.917380 13 6 0 -2.770077 2.473964 -0.199242 14 6 0 -2.357194 -0.251764 1.091436 15 1 0 -4.611399 -1.694364 1.050911 16 1 0 -6.852414 -1.032953 0.229517 17 1 0 -3.045604 3.463854 0.223385 18 1 0 -2.324978 -0.055035 2.183625 19 1 0 -2.217421 -1.343757 0.970014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463351 0.000000 3 O 1.690817 2.581018 0.000000 4 C 5.337983 5.420193 4.898152 0.000000 5 C 4.454655 4.583734 3.731800 1.393700 0.000000 6 C 3.071423 3.392083 2.469514 2.434398 1.406387 7 C 2.772687 3.223311 2.898985 2.812513 2.428923 8 C 4.049500 4.334602 4.304515 2.418535 2.786510 9 C 5.171458 5.313613 5.127609 1.400323 2.416429 10 H 3.006041 2.868131 2.060040 4.140050 2.843686 11 H 6.386436 6.401163 5.852806 1.088275 2.156520 12 H 5.044595 5.110849 4.048221 2.151095 1.089819 13 C 2.667170 3.049482 1.426081 3.778428 2.478853 14 C 1.822105 2.665704 2.622863 4.302019 3.815961 15 H 4.393729 4.706869 4.958529 3.403353 3.875302 16 H 6.138413 6.239593 6.193689 2.161485 3.403680 17 H 3.548292 4.090363 1.984493 4.100375 2.755314 18 H 2.400909 3.575348 2.899511 4.770286 4.311599 19 H 2.419012 2.911052 3.611041 4.801256 4.552181 6 7 8 9 10 6 C 0.000000 7 C 1.404599 0.000000 8 C 2.426919 1.408497 0.000000 9 C 2.807867 2.436046 1.393570 0.000000 10 H 2.159399 3.222815 4.408865 4.777708 0.000000 11 H 3.419847 3.900784 3.405276 2.162024 4.897883 12 H 2.164301 3.415765 3.876315 3.402360 2.808350 13 C 1.505292 2.566623 3.837899 4.310378 1.111862 14 C 2.539457 1.490784 2.487914 3.780145 3.701473 15 H 3.413294 2.164714 1.088811 2.150867 5.301676 16 H 3.896652 3.421546 2.155876 1.088796 5.839906 17 H 2.178448 3.349750 4.523430 4.824366 1.814755 18 H 3.086477 2.135947 2.962035 4.221174 4.359206 19 H 3.401524 2.155464 2.643585 4.017007 4.538646 11 12 13 14 15 11 H 0.000000 12 H 2.477500 0.000000 13 C 4.635173 2.652380 0.000000 14 C 5.390162 4.699424 3.043996 0.000000 15 H 4.301965 4.965093 4.725283 2.676598 0.000000 16 H 2.491053 4.301375 5.398868 4.643292 2.476752 17 H 4.816916 2.610307 1.111041 3.877272 5.453781 18 H 5.833999 5.166202 3.503142 1.110233 3.032847 19 H 5.867396 5.507854 4.030828 1.107578 2.420868 16 17 18 19 16 H 0.000000 17 H 5.891784 0.000000 18 H 5.027180 4.091995 0.000000 19 H 4.704051 4.935227 1.773478 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 16 0 -2.197047 -0.391659 -0.040648 2 8 0 -2.177676 -0.319984 1.420818 3 8 0 -1.718017 1.094925 -0.688305 4 6 0 3.051251 0.530318 0.274606 5 6 0 1.910321 1.321658 0.154362 6 6 0 0.656811 0.741590 -0.110513 7 6 0 0.554992 -0.651724 -0.256146 8 6 0 1.712491 -1.443641 -0.126040 9 6 0 2.950146 -0.859530 0.136759 10 1 0 -0.742921 2.091714 0.828060 11 1 0 4.016565 0.990077 0.477420 12 1 0 1.991681 2.402348 0.269232 13 6 0 -0.520015 1.677661 -0.179467 14 6 0 -0.731789 -1.332887 -0.576534 15 1 0 1.639333 -2.525081 -0.229215 16 1 0 3.837214 -1.482855 0.237028 17 1 0 -0.343718 2.512026 -0.891624 18 1 0 -0.812394 -1.476957 -1.674425 19 1 0 -0.772714 -2.344914 -0.128365 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1394414 0.7411757 0.6199596 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3773799127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007544 0.002851 0.000233 Ang= 0.92 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) = -0.779788142077E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000036173 0.000730514 0.000595431 2 8 0.000058309 -0.000283900 -0.000306159 3 8 0.000904748 -0.000456044 -0.000056277 4 6 0.000093769 -0.000206904 0.000163765 5 6 -0.000031916 -0.000245574 0.000048334 6 6 -0.000478790 0.000325936 -0.000220089 7 6 0.000285816 -0.000167111 0.000343228 8 6 -0.000018960 0.000015478 0.000032268 9 6 0.000113109 0.000207217 -0.000147873 10 1 0.000128235 0.000202366 -0.000130346 11 1 0.000025844 -0.000038244 -0.000021748 12 1 0.000016781 -0.000049996 -0.000015958 13 6 -0.000547781 0.000405346 -0.000035967 14 6 -0.000379925 -0.000527256 -0.000020392 15 1 -0.000033209 0.000044870 0.000046399 16 1 0.000011681 0.000036269 0.000018330 17 1 -0.000037693 0.000030361 -0.000041893 18 1 0.000030186 -0.000100028 -0.000178379 19 1 -0.000104032 0.000076699 -0.000072673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904748 RMS 0.000264042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814440 RMS 0.000152741 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -2.04D-05 DEPred=-2.83D-05 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 5.3946D-01 1.0678D+00 Trust test= 7.19D-01 RLast= 3.56D-01 DXMaxT set to 5.39D-01 ITU= 1 1 1 -1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00435 0.01397 0.01611 0.01779 Eigenvalues --- 0.02007 0.02113 0.02120 0.02121 0.02133 Eigenvalues --- 0.02613 0.04397 0.05847 0.06518 0.06759 Eigenvalues --- 0.07120 0.10208 0.11006 0.11984 0.12377 Eigenvalues --- 0.15108 0.15994 0.16002 0.16003 0.16020 Eigenvalues --- 0.19522 0.21405 0.22002 0.22683 0.22787 Eigenvalues --- 0.23936 0.24763 0.32192 0.32604 0.32733 Eigenvalues --- 0.33198 0.33422 0.34726 0.34870 0.34960 Eigenvalues --- 0.35001 0.35130 0.38023 0.40646 0.41681 Eigenvalues --- 0.43997 0.45185 0.45853 0.46537 0.54050 Eigenvalues --- 0.92028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.37950567D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09961 -0.24672 -0.41307 0.38957 0.17062 Iteration 1 RMS(Cart)= 0.02692328 RMS(Int)= 0.00089390 Iteration 2 RMS(Cart)= 0.00071811 RMS(Int)= 0.00067367 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00067367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76533 0.00037 -0.00079 0.00035 -0.00045 2.76489 R2 3.19518 -0.00018 -0.00511 -0.00057 -0.00580 3.18938 R3 3.44328 0.00025 0.00146 0.00052 0.00154 3.44482 R4 2.69490 0.00081 0.00175 0.00029 0.00246 2.69736 R5 2.63371 -0.00007 0.00022 -0.00013 -0.00003 2.63368 R6 2.64623 -0.00032 -0.00067 -0.00006 -0.00105 2.64518 R7 2.05654 -0.00003 0.00000 0.00000 0.00000 2.05654 R8 2.65769 -0.00012 -0.00053 -0.00003 -0.00037 2.65731 R9 2.05946 -0.00004 -0.00009 0.00003 -0.00006 2.05940 R10 2.65431 0.00044 0.00073 0.00042 0.00160 2.65591 R11 2.84459 0.00044 -0.00023 -0.00032 -0.00001 2.84458 R12 2.66167 -0.00011 -0.00087 0.00035 -0.00040 2.66127 R13 2.81717 -0.00028 -0.00211 0.00101 -0.00150 2.81568 R14 2.63347 -0.00018 -0.00001 0.00003 -0.00017 2.63330 R15 2.05755 -0.00003 -0.00009 0.00002 -0.00007 2.05748 R16 2.05753 -0.00003 0.00002 -0.00001 0.00002 2.05754 R17 2.10112 0.00018 0.00013 0.00009 0.00022 2.10134 R18 2.09956 0.00002 0.00012 0.00019 0.00031 2.09987 R19 2.09804 -0.00019 -0.00104 -0.00008 -0.00112 2.09691 R20 2.09302 -0.00008 -0.00061 0.00025 -0.00037 2.09265 A1 1.91318 0.00005 0.00516 0.00114 0.00592 1.91910 A2 1.88429 -0.00019 -0.00059 -0.00126 -0.00153 1.88275 A3 1.68473 0.00016 0.00378 0.00104 0.00646 1.69118 A4 2.04947 0.00012 0.01582 0.00050 0.01906 2.06852 A5 2.08973 0.00008 0.00027 -0.00001 0.00021 2.08994 A6 2.09710 -0.00002 -0.00010 -0.00009 -0.00017 2.09693 A7 2.09635 -0.00006 -0.00017 0.00010 -0.00005 2.09631 A8 2.10797 0.00006 0.00013 0.00016 0.00074 2.10871 A9 2.08614 -0.00002 -0.00014 -0.00016 -0.00053 2.08561 A10 2.08908 -0.00003 0.00001 0.00001 -0.00021 2.08887 A11 2.08665 -0.00020 -0.00085 0.00003 -0.00135 2.08530 A12 2.03639 0.00030 0.00125 -0.00002 -0.00064 2.03575 A13 2.15968 -0.00010 -0.00016 0.00000 0.00220 2.16189 A14 2.08125 0.00000 0.00085 -0.00032 0.00045 2.08170 A15 2.13898 0.00027 -0.00300 0.00123 -0.00035 2.13863 A16 2.06269 -0.00027 0.00219 -0.00086 0.00001 2.06270 A17 2.10785 0.00000 -0.00041 0.00013 0.00005 2.10790 A18 2.08802 0.00002 0.00017 0.00007 0.00008 2.08810 A19 2.08731 -0.00002 0.00024 -0.00021 -0.00013 2.08718 A20 2.09289 0.00006 0.00001 0.00002 -0.00009 2.09280 A21 2.09476 -0.00004 0.00001 0.00002 0.00009 2.09485 A22 2.09553 -0.00002 -0.00002 -0.00004 0.00000 2.09553 A23 2.00313 -0.00022 0.00800 -0.00125 0.01015 2.01329 A24 1.88292 -0.00007 -0.00775 -0.00004 -0.00883 1.87409 A25 1.78387 0.00015 0.00114 0.00037 0.00041 1.78428 A26 1.92495 0.00017 0.00263 0.00053 0.00249 1.92745 A27 1.95229 0.00007 -0.00392 0.00070 -0.00414 1.94815 A28 1.91026 -0.00011 -0.00063 -0.00035 -0.00076 1.90950 A29 1.97674 -0.00004 -0.00616 0.00092 -0.00417 1.97257 A30 1.87495 -0.00004 0.00210 -0.00069 0.00127 1.87622 A31 1.89999 0.00011 0.00084 -0.00029 0.00004 1.90003 A32 1.91185 -0.00003 0.00244 0.00054 0.00273 1.91458 A33 1.94167 0.00000 0.00114 -0.00033 0.00050 1.94217 A34 1.85343 0.00000 -0.00001 -0.00023 -0.00010 1.85334 D1 0.86531 -0.00002 0.04065 -0.00050 0.03975 0.90506 D2 -1.08482 0.00010 0.03819 0.00012 0.03703 -1.04779 D3 -1.13337 -0.00019 0.00950 -0.00825 0.00120 -1.13217 D4 3.03626 -0.00011 0.00883 -0.00902 -0.00049 3.03577 D5 1.03629 -0.00014 0.00729 -0.00825 -0.00106 1.03524 D6 0.84059 -0.00012 0.01648 -0.00692 0.00981 0.85040 D7 -1.27296 -0.00003 0.01581 -0.00770 0.00812 -1.26483 D8 3.01026 -0.00007 0.01427 -0.00692 0.00756 3.01781 D9 0.84358 -0.00015 -0.08147 0.00459 -0.07633 0.76725 D10 -1.30986 -0.00017 -0.08437 0.00479 -0.07977 -1.38963 D11 2.96047 -0.00008 -0.08120 0.00503 -0.07567 2.88481 D12 -0.00528 0.00001 -0.00068 0.00011 -0.00054 -0.00582 D13 3.13410 -0.00002 -0.00023 0.00001 -0.00014 3.13395 D14 3.13913 0.00002 -0.00060 0.00069 0.00008 3.13921 D15 -0.00468 -0.00001 -0.00015 0.00059 0.00048 -0.00420 D16 0.00544 0.00000 -0.00195 0.00029 -0.00169 0.00375 D17 -3.13379 -0.00002 -0.00125 -0.00022 -0.00151 -3.13530 D18 -3.13896 -0.00002 -0.00203 -0.00029 -0.00231 -3.14127 D19 0.00499 -0.00003 -0.00134 -0.00080 -0.00213 0.00286 D20 -0.00065 0.00001 0.00341 -0.00006 0.00337 0.00271 D21 3.10939 -0.00002 0.01170 -0.00013 0.01173 3.12113 D22 -3.14003 0.00004 0.00295 0.00004 0.00297 -3.13705 D23 -0.02998 0.00000 0.01124 -0.00003 0.01134 -0.01864 D24 0.00633 -0.00003 -0.00348 -0.00038 -0.00393 0.00240 D25 -3.10987 -0.00003 -0.00712 -0.00290 -0.01007 -3.11994 D26 -3.10137 0.00000 -0.01243 -0.00031 -0.01288 -3.11424 D27 0.06562 0.00000 -0.01607 -0.00283 -0.01902 0.04660 D28 2.94927 0.00014 0.06499 -0.00360 0.06124 3.01051 D29 -1.20310 0.00002 0.06268 -0.00414 0.05891 -1.14419 D30 0.92728 0.00004 0.06100 -0.00374 0.05684 0.98413 D31 -0.22532 0.00010 0.07367 -0.00367 0.06994 -0.15538 D32 1.90549 -0.00002 0.07136 -0.00421 0.06761 1.97310 D33 -2.24731 0.00001 0.06968 -0.00381 0.06554 -2.18177 D34 -0.00620 0.00003 0.00088 0.00079 0.00174 -0.00445 D35 3.13244 0.00004 0.00141 0.00035 0.00180 3.13424 D36 3.11112 0.00004 0.00436 0.00323 0.00762 3.11873 D37 -0.03344 0.00005 0.00489 0.00279 0.00767 -0.02577 D38 -0.45058 0.00013 -0.02661 0.00826 -0.01872 -0.46930 D39 1.64203 0.00003 -0.02632 0.00836 -0.01794 1.62408 D40 -2.59738 0.00001 -0.02405 0.00821 -0.01607 -2.61345 D41 2.71615 0.00012 -0.03022 0.00575 -0.02481 2.69134 D42 -1.47443 0.00003 -0.02993 0.00585 -0.02403 -1.49846 D43 0.56934 0.00001 -0.02765 0.00571 -0.02216 0.54719 D44 0.00030 -0.00001 0.00185 -0.00074 0.00108 0.00138 D45 3.13953 0.00000 0.00115 -0.00023 0.00090 3.14043 D46 -3.13834 -0.00002 0.00132 -0.00031 0.00103 -3.13731 D47 0.00090 -0.00001 0.00062 0.00021 0.00084 0.00174 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.130400 0.001800 NO RMS Displacement 0.026993 0.001200 NO Predicted change in Energy=-9.048663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.941870 0.592841 0.314604 2 8 0 -0.906286 0.194224 -1.092714 3 8 0 -1.537310 2.166000 0.452836 4 6 0 -6.211858 0.931871 -0.402478 5 6 0 -5.142091 1.820758 -0.490961 6 6 0 -3.867423 1.463516 -0.016649 7 6 0 -3.671624 0.192493 0.550307 8 6 0 -4.757413 -0.700841 0.629585 9 6 0 -6.017019 -0.335628 0.158624 10 1 0 -2.559721 2.650701 -1.262317 11 1 0 -7.194272 1.220610 -0.771038 12 1 0 -5.296656 2.803873 -0.935066 13 6 0 -2.774358 2.484842 -0.183928 14 6 0 -2.357510 -0.246711 1.098284 15 1 0 -4.610810 -1.689521 1.061381 16 1 0 -6.848179 -1.035845 0.224671 17 1 0 -3.041779 3.452512 0.292390 18 1 0 -2.314184 -0.029330 2.185559 19 1 0 -2.225449 -1.341501 0.996823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463115 0.000000 3 O 1.687746 2.583567 0.000000 4 C 5.329345 5.400893 4.909790 0.000000 5 C 4.449558 4.577091 3.742244 1.393682 0.000000 6 C 3.070288 3.396668 2.478574 2.434725 1.406190 7 C 2.769006 3.216616 2.908527 2.811986 2.428530 8 C 4.041187 4.312613 4.314983 2.417915 2.786047 9 C 5.161736 5.288306 5.139309 1.399769 2.416084 10 H 3.055963 2.965955 2.054753 4.126961 2.820006 11 H 6.376931 6.379319 5.864542 1.088276 2.156402 12 H 5.041280 5.109841 4.057812 2.150729 1.089787 13 C 2.680711 3.092332 1.427381 3.778345 2.478193 14 C 1.822920 2.664760 2.628784 4.300854 3.814973 15 H 4.384972 4.681038 4.968076 3.402636 3.874801 16 H 6.127414 6.209240 6.205579 2.161048 3.403387 17 H 3.547933 4.134644 1.986022 4.109242 2.772647 18 H 2.402252 3.574804 2.902643 4.776369 4.310874 19 H 2.419644 2.909433 3.615524 4.797679 4.551942 6 7 8 9 10 6 C 0.000000 7 C 1.405445 0.000000 8 C 2.427785 1.408285 0.000000 9 C 2.808630 2.435816 1.393482 0.000000 10 H 2.161292 3.250342 4.431927 4.784365 0.000000 11 H 3.419946 3.900260 3.404703 2.161498 4.874996 12 H 2.163967 3.415607 3.875814 3.401698 2.760683 13 C 1.505285 2.568863 3.839647 4.311293 1.111981 14 C 2.539250 1.489992 2.487056 3.779269 3.742769 15 H 3.414149 2.164542 1.088774 2.150678 5.333298 16 H 3.897428 3.421309 2.155804 1.088804 5.847446 17 H 2.175614 3.330308 4.506377 4.818709 1.814496 18 H 3.080724 2.136796 2.973440 4.232407 4.373866 19 H 3.404603 2.154979 2.637452 4.011279 4.599252 11 12 13 14 15 11 H 0.000000 12 H 2.476807 0.000000 13 C 4.634504 2.651034 0.000000 14 C 5.389032 4.698846 3.046180 0.000000 15 H 4.301267 4.964552 4.727437 2.675897 0.000000 16 H 2.490543 4.300656 5.399835 4.642418 2.476529 17 H 4.832749 2.647990 1.111206 3.847329 5.430811 18 H 5.841153 5.163378 3.485296 1.109638 3.048689 19 H 5.863357 5.508959 4.041828 1.107384 2.411480 16 17 18 19 16 H 0.000000 17 H 5.885458 0.000000 18 H 5.041356 4.029479 0.000000 19 H 4.696731 4.913774 1.772783 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 16 0 -2.193498 -0.391005 -0.030775 2 8 0 -2.158487 -0.354864 1.431475 3 8 0 -1.734998 1.108449 -0.655193 4 6 0 3.047087 0.522713 0.290645 5 6 0 1.909735 1.318647 0.167080 6 6 0 0.657132 0.746168 -0.116868 7 6 0 0.552913 -0.646532 -0.274355 8 6 0 1.706839 -1.442815 -0.141498 9 6 0 2.943685 -0.864823 0.137661 10 1 0 -0.711446 2.152953 0.788192 11 1 0 4.011459 0.977589 0.508408 12 1 0 1.993601 2.397757 0.294059 13 6 0 -0.512372 1.689947 -0.203017 14 6 0 -0.734111 -1.321768 -0.602535 15 1 0 1.631695 -2.522995 -0.255488 16 1 0 3.828227 -1.491558 0.239063 17 1 0 -0.339167 2.488911 -0.955636 18 1 0 -0.824163 -1.441016 -1.702066 19 1 0 -0.771814 -2.343462 -0.177070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1245287 0.7426566 0.6209271 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2730484047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004045 -0.000940 0.000161 Ang= -0.48 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) = -0.779849121130E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000134660 0.000829258 -0.000225610 2 8 -0.000022298 -0.000282110 -0.000043068 3 8 -0.000274809 -0.000479671 0.000437913 4 6 -0.000027561 0.000051590 -0.000058781 5 6 0.000028941 0.000048677 0.000008000 6 6 0.000225183 -0.000308279 0.000542923 7 6 0.000137263 0.000299552 -0.000230820 8 6 0.000025999 -0.000001701 0.000026921 9 6 -0.000018970 -0.000095392 0.000002066 10 1 -0.000037690 0.000029173 -0.000023471 11 1 -0.000004201 0.000001346 -0.000024591 12 1 0.000006059 0.000020014 -0.000029329 13 6 0.000214915 -0.000157250 -0.000412284 14 6 -0.000185417 0.000046003 0.000023043 15 1 -0.000010609 -0.000004321 0.000041678 16 1 -0.000003172 -0.000001053 0.000010937 17 1 0.000065943 0.000030558 0.000036794 18 1 0.000028395 -0.000036921 -0.000022901 19 1 -0.000013310 0.000010527 -0.000059420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829258 RMS 0.000198997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481006 RMS 0.000096665 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -6.10D-06 DEPred=-9.05D-06 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 9.0726D-01 6.6892D-01 Trust test= 6.74D-01 RLast= 2.23D-01 DXMaxT set to 6.69D-01 ITU= 1 1 1 1 -1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00383 0.01334 0.01620 0.01816 Eigenvalues --- 0.01992 0.02104 0.02119 0.02122 0.02138 Eigenvalues --- 0.02675 0.04494 0.05883 0.06694 0.07006 Eigenvalues --- 0.07074 0.10173 0.10951 0.12066 0.12479 Eigenvalues --- 0.15019 0.15999 0.16002 0.16010 0.16023 Eigenvalues --- 0.19742 0.21531 0.22001 0.22702 0.22914 Eigenvalues --- 0.24241 0.24746 0.32201 0.32415 0.32700 Eigenvalues --- 0.33145 0.33202 0.34667 0.34886 0.34953 Eigenvalues --- 0.35001 0.35079 0.38522 0.41345 0.41713 Eigenvalues --- 0.43688 0.44863 0.45852 0.46470 0.57335 Eigenvalues --- 0.91592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.48598253D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23570 0.37622 -1.05177 0.33406 0.10580 Iteration 1 RMS(Cart)= 0.02288210 RMS(Int)= 0.00033412 Iteration 2 RMS(Cart)= 0.00041472 RMS(Int)= 0.00005776 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76489 0.00012 0.00083 0.00014 0.00096 2.76585 R2 3.18938 -0.00048 0.00183 -0.00068 0.00120 3.19058 R3 3.44482 -0.00002 -0.00114 0.00036 -0.00086 3.44396 R4 2.69736 -0.00024 -0.00095 -0.00016 -0.00102 2.69634 R5 2.63368 0.00003 0.00049 -0.00054 -0.00005 2.63363 R6 2.64518 0.00008 0.00028 -0.00018 0.00010 2.64528 R7 2.05654 0.00001 0.00006 -0.00007 0.00000 2.05654 R8 2.65731 0.00003 -0.00016 0.00007 -0.00008 2.65724 R9 2.05940 0.00003 0.00000 0.00005 0.00005 2.05945 R10 2.65591 -0.00042 -0.00024 -0.00028 -0.00054 2.65537 R11 2.84458 -0.00012 -0.00035 0.00012 -0.00017 2.84441 R12 2.66127 0.00003 0.00076 -0.00064 0.00011 2.66138 R13 2.81568 -0.00025 0.00122 -0.00028 0.00085 2.81652 R14 2.63330 0.00003 0.00060 -0.00061 -0.00002 2.63328 R15 2.05748 0.00002 0.00016 -0.00016 0.00000 2.05748 R16 2.05754 0.00000 0.00010 -0.00013 -0.00004 2.05750 R17 2.10134 0.00002 0.00076 -0.00059 0.00017 2.10151 R18 2.09987 0.00003 -0.00015 0.00014 -0.00002 2.09986 R19 2.09691 -0.00003 0.00004 0.00007 0.00011 2.09702 R20 2.09265 -0.00001 0.00054 0.00020 0.00074 2.09339 A1 1.91910 0.00022 -0.00355 0.00074 -0.00281 1.91630 A2 1.88275 -0.00016 0.00003 -0.00132 -0.00127 1.88148 A3 1.69118 -0.00001 -0.00005 0.00094 0.00097 1.69215 A4 2.06852 -0.00004 -0.00882 -0.00024 -0.00872 2.05980 A5 2.08994 -0.00005 -0.00012 -0.00012 -0.00024 2.08970 A6 2.09693 0.00002 0.00017 -0.00011 0.00006 2.09700 A7 2.09631 0.00003 -0.00006 0.00024 0.00018 2.09649 A8 2.10871 0.00000 0.00005 -0.00009 -0.00002 2.10869 A9 2.08561 0.00000 0.00014 -0.00013 0.00001 2.08562 A10 2.08887 -0.00001 -0.00020 0.00022 0.00001 2.08888 A11 2.08530 0.00004 0.00047 0.00006 0.00050 2.08580 A12 2.03575 -0.00015 0.00111 -0.00021 0.00084 2.03659 A13 2.16189 0.00011 -0.00169 0.00015 -0.00140 2.16049 A14 2.08170 0.00007 -0.00042 -0.00013 -0.00052 2.08118 A15 2.13863 -0.00006 0.00213 0.00097 0.00307 2.14170 A16 2.06270 -0.00001 -0.00176 -0.00083 -0.00257 2.06013 A17 2.10790 -0.00001 0.00019 0.00014 0.00032 2.10822 A18 2.08810 0.00001 0.00009 -0.00011 -0.00002 2.08808 A19 2.08718 0.00000 -0.00028 -0.00002 -0.00030 2.08688 A20 2.09280 -0.00006 -0.00017 0.00014 -0.00003 2.09277 A21 2.09485 0.00003 -0.00001 0.00009 0.00009 2.09494 A22 2.09553 0.00002 0.00017 -0.00024 -0.00006 2.09547 A23 2.01329 -0.00008 -0.00531 -0.00100 -0.00601 2.00728 A24 1.87409 0.00007 0.00530 -0.00032 0.00488 1.87897 A25 1.78428 -0.00005 -0.00051 0.00022 -0.00039 1.78389 A26 1.92745 0.00007 -0.00024 0.00023 -0.00006 1.92739 A27 1.94815 0.00001 0.00174 0.00078 0.00243 1.95058 A28 1.90950 -0.00002 -0.00079 0.00009 -0.00067 1.90883 A29 1.97257 -0.00006 0.00552 0.00068 0.00610 1.97866 A30 1.87622 0.00001 -0.00032 -0.00018 -0.00049 1.87573 A31 1.90003 0.00002 -0.00113 -0.00048 -0.00156 1.89847 A32 1.91458 0.00004 -0.00170 0.00041 -0.00127 1.91331 A33 1.94217 0.00001 -0.00202 -0.00069 -0.00269 1.93948 A34 1.85334 0.00000 -0.00067 0.00026 -0.00042 1.85291 D1 0.90506 -0.00026 -0.01461 -0.00129 -0.01592 0.88914 D2 -1.04779 -0.00014 -0.01366 -0.00047 -0.01418 -1.06197 D3 -1.13217 -0.00011 -0.01546 -0.00579 -0.02124 -1.15342 D4 3.03577 -0.00012 -0.01656 -0.00659 -0.02314 3.01263 D5 1.03524 -0.00014 -0.01504 -0.00656 -0.02161 1.01362 D6 0.85040 0.00008 -0.01932 -0.00495 -0.02424 0.82616 D7 -1.26483 0.00007 -0.02042 -0.00576 -0.02615 -1.29098 D8 3.01781 0.00005 -0.01890 -0.00573 -0.02461 2.99320 D9 0.76725 0.00016 0.04278 0.00456 0.04742 0.81467 D10 -1.38963 0.00007 0.04268 0.00520 0.04787 -1.34176 D11 2.88481 0.00009 0.04173 0.00513 0.04691 2.93171 D12 -0.00582 0.00002 0.00065 0.00020 0.00084 -0.00497 D13 3.13395 -0.00001 -0.00005 0.00135 0.00129 3.13525 D14 3.13921 0.00002 0.00057 -0.00036 0.00020 3.13941 D15 -0.00420 -0.00001 -0.00013 0.00079 0.00065 -0.00355 D16 0.00375 -0.00002 -0.00045 -0.00049 -0.00094 0.00281 D17 -3.13530 -0.00002 -0.00046 -0.00055 -0.00101 -3.13631 D18 -3.14127 -0.00001 -0.00037 0.00007 -0.00030 -3.14157 D19 0.00286 -0.00002 -0.00038 0.00000 -0.00037 0.00249 D20 0.00271 0.00000 0.00023 0.00044 0.00067 0.00338 D21 3.12113 -0.00005 -0.00233 0.00044 -0.00190 3.11923 D22 -3.13705 0.00003 0.00093 -0.00071 0.00021 -3.13684 D23 -0.01864 -0.00002 -0.00164 -0.00071 -0.00235 -0.02099 D24 0.00240 -0.00003 -0.00129 -0.00077 -0.00205 0.00035 D25 -3.11994 -0.00001 0.00119 -0.00141 -0.00021 -3.12016 D26 -3.11424 0.00003 0.00143 -0.00076 0.00067 -3.11357 D27 0.04660 0.00004 0.00391 -0.00140 0.00251 0.04911 D28 3.01051 -0.00002 -0.03790 -0.00413 -0.04203 2.96848 D29 -1.14419 0.00006 -0.03494 -0.00511 -0.04001 -1.18420 D30 0.98413 0.00009 -0.03492 -0.00429 -0.03924 0.94489 D31 -0.15538 -0.00007 -0.04055 -0.00413 -0.04469 -0.20007 D32 1.97310 0.00001 -0.03759 -0.00511 -0.04267 1.93044 D33 -2.18177 0.00004 -0.03757 -0.00430 -0.04189 -2.22366 D34 -0.00445 0.00003 0.00150 0.00048 0.00197 -0.00248 D35 3.13424 0.00003 0.00150 0.00085 0.00234 3.13658 D36 3.11873 0.00002 -0.00083 0.00111 0.00028 3.11901 D37 -0.02577 0.00002 -0.00083 0.00148 0.00065 -0.02512 D38 -0.46930 0.00000 0.02527 0.00609 0.03138 -0.43792 D39 1.62408 -0.00001 0.02730 0.00658 0.03389 1.65797 D40 -2.61345 0.00002 0.02420 0.00674 0.03097 -2.58248 D41 2.69134 0.00002 0.02772 0.00545 0.03317 2.72452 D42 -1.49846 0.00001 0.02975 0.00594 0.03569 -1.46277 D43 0.54719 0.00004 0.02665 0.00610 0.03277 0.57996 D44 0.00138 -0.00001 -0.00063 0.00016 -0.00047 0.00091 D45 3.14043 -0.00001 -0.00062 0.00022 -0.00040 3.14003 D46 -3.13731 -0.00001 -0.00062 -0.00022 -0.00084 -3.13815 D47 0.00174 -0.00001 -0.00061 -0.00015 -0.00077 0.00097 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.090975 0.001800 NO RMS Displacement 0.022878 0.001200 NO Predicted change in Energy=-1.101841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.937412 0.611067 0.341708 2 8 0 -0.871531 0.229028 -1.069641 3 8 0 -1.555032 2.176135 0.482207 4 6 0 -6.216631 0.935609 -0.393873 5 6 0 -5.145417 1.822093 -0.488371 6 6 0 -3.869127 1.462279 -0.020534 7 6 0 -3.672353 0.191213 0.545284 8 6 0 -4.760136 -0.699072 0.632193 9 6 0 -6.021536 -0.331639 0.167836 10 1 0 -2.535488 2.611755 -1.273956 11 1 0 -7.200298 1.226187 -0.757606 12 1 0 -5.300237 2.805513 -0.931780 13 6 0 -2.773385 2.479267 -0.195737 14 6 0 -2.357432 -0.254268 1.087446 15 1 0 -4.613833 -1.687288 1.065151 16 1 0 -6.853855 -1.029886 0.239584 17 1 0 -3.048992 3.461719 0.244248 18 1 0 -2.323297 -0.069437 2.181110 19 1 0 -2.219819 -1.345411 0.954643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463626 0.000000 3 O 1.688381 2.581982 0.000000 4 C 5.340090 5.433784 4.902747 0.000000 5 C 4.456784 4.598025 3.736073 1.393658 0.000000 6 C 3.074204 3.406921 2.473333 2.434654 1.406149 7 C 2.774459 3.233268 2.902920 2.812381 2.428606 8 C 4.051427 4.344981 4.308364 2.417927 2.785746 9 C 5.173707 5.326185 5.131999 1.399820 2.415937 10 H 3.027700 2.913397 2.057953 4.139424 2.837682 11 H 6.388318 6.414436 5.857352 1.088273 2.156416 12 H 5.046940 5.125496 4.052412 2.150736 1.089814 13 C 2.673914 3.073163 1.426844 3.778635 2.478720 14 C 1.822467 2.663550 2.630022 4.301573 3.816718 15 H 4.395666 4.715340 4.962069 3.402543 3.874502 16 H 6.140639 6.251970 6.197981 2.161132 3.403302 17 H 3.548871 4.113141 1.985263 4.101508 2.760453 18 H 2.401492 3.572686 2.918748 4.774799 4.320692 19 H 2.418277 2.897320 3.614751 4.795420 4.546922 6 7 8 9 10 6 C 0.000000 7 C 1.405161 0.000000 8 C 2.427218 1.408344 0.000000 9 C 2.808290 2.436083 1.393472 0.000000 10 H 2.161239 3.234366 4.420864 4.784858 0.000000 11 H 3.419901 3.900652 3.404785 2.161653 4.893554 12 H 2.163960 3.415594 3.875543 3.401639 2.792573 13 C 1.505195 2.567576 3.838553 4.310901 1.112072 14 C 2.541530 1.490440 2.485577 3.778535 3.717797 15 H 3.413659 2.164581 1.088773 2.150485 5.317209 16 H 3.897069 3.421474 2.155746 1.088785 5.848132 17 H 2.177267 3.342964 4.515606 4.819898 1.814130 18 H 3.095638 2.136309 2.955295 4.218885 4.378504 19 H 3.399163 2.153752 2.641010 4.012462 4.552523 11 12 13 14 15 11 H 0.000000 12 H 2.476861 0.000000 13 C 4.635027 2.652014 0.000000 14 C 5.389742 4.701025 3.048244 0.000000 15 H 4.301230 4.964287 4.726232 2.673087 0.000000 16 H 2.490839 4.300710 5.399435 4.640935 2.476173 17 H 4.820234 2.623309 1.111196 3.872699 5.443793 18 H 5.839506 5.178570 3.513954 1.109697 3.018172 19 H 5.860895 5.502521 4.032118 1.107776 2.420825 16 17 18 19 16 H 0.000000 17 H 5.886554 0.000000 18 H 5.021747 4.092326 0.000000 19 H 4.699484 4.929573 1.772862 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 16 0 -2.197773 -0.389292 -0.044375 2 8 0 -2.190425 -0.331450 1.418089 3 8 0 -1.720602 1.101174 -0.677975 4 6 0 3.053143 0.526700 0.280288 5 6 0 1.913136 1.319668 0.162529 6 6 0 0.659488 0.743269 -0.108373 7 6 0 0.556138 -0.650088 -0.257884 8 6 0 1.713188 -1.443171 -0.132635 9 6 0 2.951254 -0.861665 0.133465 10 1 0 -0.731311 2.116731 0.813707 11 1 0 4.018314 0.984503 0.488133 12 1 0 1.995825 2.399593 0.283440 13 6 0 -0.513811 1.682853 -0.186866 14 6 0 -0.730773 -1.333168 -0.572007 15 1 0 1.639690 -2.523879 -0.242607 16 1 0 3.837882 -1.486280 0.229383 17 1 0 -0.335949 2.504150 -0.913911 18 1 0 -0.811789 -1.489931 -1.667584 19 1 0 -0.770666 -2.340390 -0.112570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1375420 0.7398674 0.6184692 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2253274832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003018 0.001311 0.000163 Ang= 0.38 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) = -0.780021286972E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000048714 0.000568027 -0.000121328 2 8 -0.000015694 -0.000173472 0.000031170 3 8 0.000104706 -0.000371797 0.000256564 4 6 -0.000028083 0.000019022 -0.000027982 5 6 -0.000027363 0.000061088 0.000029241 6 6 0.000099943 -0.000186276 0.000325911 7 6 0.000262950 0.000197835 -0.000067122 8 6 -0.000096292 -0.000069047 0.000035831 9 6 -0.000004745 -0.000064555 -0.000028450 10 1 -0.000006301 0.000029909 -0.000005302 11 1 -0.000000436 -0.000012144 -0.000019383 12 1 0.000018203 0.000003666 -0.000026984 13 6 -0.000027898 0.000129877 -0.000386649 14 6 -0.000256074 -0.000117170 0.000028427 15 1 -0.000003158 -0.000022625 0.000020508 16 1 -0.000012028 0.000002462 0.000007554 17 1 0.000010691 -0.000020866 0.000027654 18 1 0.000039104 -0.000001881 -0.000014759 19 1 -0.000008810 0.000027949 -0.000064898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568027 RMS 0.000141202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293972 RMS 0.000059909 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.72D-05 DEPred=-1.10D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.1250D+00 5.0028D-01 Trust test= 1.56D+00 RLast= 1.67D-01 DXMaxT set to 6.69D-01 ITU= 1 1 1 1 1 -1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00332 0.01365 0.01615 0.01763 Eigenvalues --- 0.01978 0.02090 0.02119 0.02122 0.02131 Eigenvalues --- 0.02624 0.04460 0.05852 0.06182 0.06716 Eigenvalues --- 0.07089 0.10249 0.10981 0.12064 0.12162 Eigenvalues --- 0.14439 0.15991 0.16002 0.16004 0.16024 Eigenvalues --- 0.19625 0.21481 0.22002 0.22704 0.22881 Eigenvalues --- 0.24339 0.24661 0.32039 0.32421 0.32713 Eigenvalues --- 0.32989 0.33204 0.34562 0.34870 0.34940 Eigenvalues --- 0.35002 0.35037 0.38334 0.40511 0.41728 Eigenvalues --- 0.43726 0.44658 0.45892 0.46463 0.55659 Eigenvalues --- 0.91419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.68402426D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.04504 -0.71081 -0.27066 -0.20365 0.14007 Iteration 1 RMS(Cart)= 0.02177312 RMS(Int)= 0.00032422 Iteration 2 RMS(Cart)= 0.00036072 RMS(Int)= 0.00015651 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76585 0.00001 0.00101 -0.00010 0.00090 2.76676 R2 3.19058 -0.00029 -0.00029 -0.00004 -0.00027 3.19030 R3 3.44396 0.00008 -0.00044 0.00042 0.00005 3.44401 R4 2.69634 0.00011 -0.00051 0.00051 -0.00007 2.69627 R5 2.63363 0.00004 0.00001 0.00006 0.00010 2.63373 R6 2.64528 0.00004 -0.00011 0.00018 0.00014 2.64542 R7 2.05654 0.00000 0.00001 0.00000 0.00001 2.05655 R8 2.65724 0.00006 -0.00018 0.00027 0.00005 2.65728 R9 2.05945 0.00001 0.00004 0.00003 0.00008 2.05953 R10 2.65537 -0.00014 -0.00028 -0.00005 -0.00045 2.65492 R11 2.84441 0.00005 -0.00023 0.00026 -0.00006 2.84434 R12 2.66138 0.00016 0.00020 0.00058 0.00075 2.66213 R13 2.81652 -0.00020 0.00059 -0.00018 0.00046 2.81699 R14 2.63328 0.00002 0.00002 0.00002 0.00009 2.63337 R15 2.05748 0.00003 0.00002 0.00009 0.00011 2.05759 R16 2.05750 0.00001 -0.00002 0.00004 0.00002 2.05753 R17 2.10151 0.00001 0.00043 -0.00038 0.00005 2.10156 R18 2.09986 -0.00001 0.00009 -0.00021 -0.00012 2.09973 R19 2.09702 -0.00001 -0.00020 0.00018 -0.00002 2.09700 R20 2.09339 -0.00002 0.00064 0.00010 0.00074 2.09413 A1 1.91630 0.00012 -0.00099 -0.00027 -0.00115 1.91515 A2 1.88148 -0.00014 -0.00186 -0.00074 -0.00267 1.87881 A3 1.69215 0.00005 0.00201 0.00120 0.00277 1.69493 A4 2.05980 -0.00002 -0.00535 -0.00042 -0.00634 2.05346 A5 2.08970 -0.00001 -0.00021 -0.00003 -0.00023 2.08947 A6 2.09700 0.00001 0.00006 0.00004 0.00009 2.09709 A7 2.09649 0.00000 0.00015 -0.00001 0.00014 2.09663 A8 2.10869 0.00002 0.00020 0.00004 0.00013 2.10882 A9 2.08562 0.00001 -0.00010 0.00007 0.00003 2.08565 A10 2.08888 -0.00002 -0.00010 -0.00012 -0.00017 2.08871 A11 2.08580 0.00000 0.00023 0.00010 0.00044 2.08625 A12 2.03659 -0.00010 0.00070 -0.00050 0.00065 2.03723 A13 2.16049 0.00009 -0.00098 0.00038 -0.00115 2.15934 A14 2.08118 0.00002 -0.00047 -0.00020 -0.00063 2.08055 A15 2.14170 0.00001 0.00334 0.00046 0.00340 2.14510 A16 2.06013 -0.00002 -0.00288 -0.00025 -0.00278 2.05735 A17 2.10822 -0.00001 0.00037 0.00009 0.00037 2.10860 A18 2.08808 0.00001 0.00002 -0.00005 0.00001 2.08809 A19 2.08688 0.00000 -0.00039 -0.00004 -0.00039 2.08650 A20 2.09277 -0.00002 -0.00011 0.00000 -0.00009 2.09268 A21 2.09494 0.00001 0.00010 -0.00002 0.00007 2.09501 A22 2.09547 0.00002 0.00001 0.00003 0.00002 2.09549 A23 2.00728 -0.00013 -0.00474 -0.00073 -0.00618 2.00110 A24 1.87897 0.00005 0.00377 0.00035 0.00433 1.88330 A25 1.78389 0.00002 -0.00045 -0.00006 -0.00026 1.78363 A26 1.92739 0.00007 0.00070 0.00024 0.00108 1.92846 A27 1.95058 0.00000 0.00177 -0.00029 0.00168 1.95226 A28 1.90883 -0.00001 -0.00101 0.00052 -0.00053 1.90829 A29 1.97866 -0.00004 0.00551 0.00056 0.00571 1.98437 A30 1.87573 -0.00002 -0.00036 -0.00036 -0.00068 1.87505 A31 1.89847 0.00001 -0.00153 -0.00070 -0.00206 1.89641 A32 1.91331 0.00003 -0.00064 0.00029 -0.00027 1.91305 A33 1.93948 0.00001 -0.00281 -0.00030 -0.00300 1.93649 A34 1.85291 0.00002 -0.00047 0.00051 0.00000 1.85291 D1 0.88914 -0.00015 -0.01020 0.00032 -0.00978 0.87936 D2 -1.06197 -0.00005 -0.00874 0.00069 -0.00774 -1.06972 D3 -1.15342 -0.00009 -0.02294 -0.00385 -0.02677 -1.18019 D4 3.01263 -0.00008 -0.02536 -0.00431 -0.02958 2.98305 D5 1.01362 -0.00010 -0.02385 -0.00437 -0.02819 0.98543 D6 0.82616 0.00003 -0.02371 -0.00386 -0.02763 0.79853 D7 -1.29098 0.00003 -0.02613 -0.00432 -0.03044 -1.32142 D8 2.99320 0.00002 -0.02462 -0.00439 -0.02906 2.96414 D9 0.81467 0.00005 0.03625 0.00329 0.03941 0.85408 D10 -1.34176 0.00001 0.03570 0.00321 0.03895 -1.30281 D11 2.93171 -0.00001 0.03557 0.00251 0.03798 2.96970 D12 -0.00497 0.00002 0.00093 0.00062 0.00155 -0.00343 D13 3.13525 -0.00002 0.00101 -0.00039 0.00060 3.13585 D14 3.13941 0.00003 0.00056 0.00093 0.00149 3.14090 D15 -0.00355 -0.00001 0.00063 -0.00008 0.00054 -0.00301 D16 0.00281 0.00000 -0.00146 0.00038 -0.00107 0.00174 D17 -3.13631 -0.00001 -0.00163 0.00021 -0.00142 -3.13773 D18 -3.14157 -0.00001 -0.00109 0.00008 -0.00101 3.14060 D19 0.00249 -0.00002 -0.00125 -0.00010 -0.00136 0.00113 D20 0.00338 -0.00002 0.00156 -0.00137 0.00018 0.00356 D21 3.11923 -0.00005 -0.00007 -0.00194 -0.00206 3.11717 D22 -3.13684 0.00003 0.00149 -0.00036 0.00113 -3.13571 D23 -0.02099 -0.00001 -0.00014 -0.00094 -0.00112 -0.02211 D24 0.00035 0.00000 -0.00349 0.00111 -0.00235 -0.00200 D25 -3.12016 0.00000 -0.00308 0.00087 -0.00219 -3.12235 D26 -3.11357 0.00004 -0.00176 0.00174 0.00003 -3.11354 D27 0.04911 0.00004 -0.00135 0.00150 0.00019 0.04930 D28 2.96848 0.00001 -0.03215 -0.00443 -0.03651 2.93197 D29 -1.18420 0.00003 -0.03008 -0.00431 -0.03446 -1.21866 D30 0.94489 0.00006 -0.02966 -0.00367 -0.03323 0.91166 D31 -0.20007 -0.00003 -0.03384 -0.00504 -0.03883 -0.23890 D32 1.93044 -0.00001 -0.03178 -0.00491 -0.03678 1.89365 D33 -2.22366 0.00002 -0.03135 -0.00428 -0.03555 -2.25921 D34 -0.00248 0.00002 0.00300 -0.00012 0.00285 0.00037 D35 3.13658 0.00001 0.00329 -0.00081 0.00247 3.13905 D36 3.11901 0.00002 0.00268 0.00012 0.00277 3.12178 D37 -0.02512 0.00001 0.00298 -0.00058 0.00239 -0.02273 D38 -0.43792 0.00002 0.02989 0.00333 0.03332 -0.40460 D39 1.65797 -0.00001 0.03263 0.00344 0.03607 1.69404 D40 -2.58248 0.00003 0.02997 0.00407 0.03411 -2.54837 D41 2.72452 0.00002 0.03026 0.00309 0.03346 2.75798 D42 -1.46277 -0.00001 0.03300 0.00321 0.03620 -1.42657 D43 0.57996 0.00003 0.03034 0.00383 0.03425 0.61421 D44 0.00091 -0.00002 -0.00051 -0.00063 -0.00114 -0.00023 D45 3.14003 -0.00001 -0.00035 -0.00045 -0.00079 3.13924 D46 -3.13815 -0.00001 -0.00081 0.00006 -0.00076 -3.13891 D47 0.00097 0.00000 -0.00064 0.00024 -0.00041 0.00056 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.084144 0.001800 NO RMS Displacement 0.021759 0.001200 NO Predicted change in Energy=-4.610942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.933567 0.629183 0.368742 2 8 0 -0.835614 0.258191 -1.044188 3 8 0 -1.571668 2.186120 0.506264 4 6 0 -6.221277 0.938892 -0.386220 5 6 0 -5.148818 1.823342 -0.486253 6 6 0 -3.870963 1.461605 -0.024128 7 6 0 -3.673153 0.190846 0.541432 8 6 0 -4.763124 -0.696563 0.636361 9 6 0 -6.026045 -0.327664 0.177190 10 1 0 -2.514758 2.578753 -1.283882 11 1 0 -7.205803 1.230467 -0.746830 12 1 0 -5.303621 2.806473 -0.930406 13 6 0 -2.773075 2.474837 -0.207206 14 6 0 -2.357382 -0.261545 1.076441 15 1 0 -4.617214 -1.684042 1.071274 16 1 0 -6.859434 -1.024045 0.254595 17 1 0 -3.055356 3.468952 0.201043 18 1 0 -2.330670 -0.111166 2.175565 19 1 0 -2.214269 -1.347772 0.910116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.464104 0.000000 3 O 1.688235 2.581199 0.000000 4 C 5.350305 5.468239 4.896016 0.000000 5 C 4.463784 4.622198 3.729973 1.393710 0.000000 6 C 3.078240 3.420828 2.468399 2.434814 1.406174 7 C 2.779800 3.251208 2.898033 2.813013 2.428737 8 C 4.061369 4.377343 4.302578 2.417973 2.785487 9 C 5.185130 5.364285 5.125317 1.399896 2.415887 10 H 3.005354 2.874367 2.061117 4.151292 2.853968 11 H 6.398983 6.450817 5.850384 1.088277 2.156522 12 H 5.052301 5.144878 4.046768 2.150835 1.089855 13 C 2.668698 3.060689 1.426807 3.779057 2.479207 14 C 1.822493 2.661385 2.633156 4.302337 3.818491 15 H 4.406111 4.748467 4.957090 3.402512 3.874304 16 H 6.153217 6.294233 6.191039 2.161252 3.403333 17 H 3.548859 4.097175 1.984981 4.095014 2.750089 18 H 2.400963 3.569093 2.939417 4.775164 4.332384 19 H 2.416947 2.880817 3.614475 4.792227 4.540637 6 7 8 9 10 6 C 0.000000 7 C 1.404925 0.000000 8 C 2.426909 1.408738 0.000000 9 C 2.808272 2.436724 1.393518 0.000000 10 H 2.162011 3.221141 4.412502 4.786557 0.000000 11 H 3.420070 3.901287 3.404900 2.161808 4.910418 12 H 2.163913 3.415587 3.875327 3.401688 2.820383 13 C 1.505162 2.566557 3.837926 4.310868 1.112096 14 C 2.543899 1.490686 2.484050 3.777844 3.696374 15 H 3.413487 2.164992 1.088831 2.150337 5.304574 16 H 3.897063 3.422078 2.155807 1.088795 5.850066 17 H 2.178384 3.353135 4.522995 4.820773 1.813754 18 H 3.112035 2.136320 2.937460 4.206681 4.386038 19 H 3.392646 2.152120 2.644934 4.013407 4.507940 11 12 13 14 15 11 H 0.000000 12 H 2.477053 0.000000 13 C 4.635593 2.652670 0.000000 14 C 5.390510 4.703242 3.050957 0.000000 15 H 4.301239 4.964131 4.725636 2.670274 0.000000 16 H 2.491114 4.300890 5.399422 4.639537 2.475905 17 H 4.809936 2.602642 1.111132 3.894880 5.454360 18 H 5.840145 5.195971 3.544113 1.109685 2.986919 19 H 5.857320 5.494486 4.021569 1.108168 2.431707 16 17 18 19 16 H 0.000000 17 H 5.887350 0.000000 18 H 5.003316 4.152247 0.000000 19 H 4.702347 4.940753 1.773163 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 16 0 -2.201680 -0.386719 -0.058666 2 8 0 -2.223615 -0.314030 1.403469 3 8 0 -1.706724 1.096318 -0.695658 4 6 0 3.059242 0.529521 0.271442 5 6 0 1.917078 1.320261 0.159096 6 6 0 0.662255 0.740990 -0.100112 7 6 0 0.559194 -0.652824 -0.243208 8 6 0 1.719208 -1.443516 -0.126086 9 6 0 2.958444 -0.859455 0.128979 10 1 0 -0.747379 2.086261 0.836620 11 1 0 4.025036 0.989439 0.471603 12 1 0 1.998773 2.400745 0.275988 13 6 0 -0.513957 1.677484 -0.170938 14 6 0 -0.727677 -1.343241 -0.542261 15 1 0 1.647031 -2.524642 -0.233367 16 1 0 3.846804 -1.482453 0.219342 17 1 0 -0.332321 2.517155 -0.875619 18 1 0 -0.800990 -1.538601 -1.632152 19 1 0 -0.770074 -2.334029 -0.047713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1494513 0.7370379 0.6158441 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1458396279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002338 0.001315 0.000239 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780071090217E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000022994 0.000174145 -0.000025834 2 8 -0.000013809 -0.000007831 0.000091614 3 8 0.000244046 -0.000169452 -0.000030928 4 6 0.000065907 0.000041924 -0.000011756 5 6 -0.000111973 -0.000025526 -0.000020007 6 6 -0.000001845 -0.000124528 0.000055352 7 6 0.000103050 0.000007402 0.000044495 8 6 -0.000122853 0.000016981 -0.000035123 9 6 0.000108603 -0.000014235 0.000030533 10 1 0.000019199 -0.000017509 0.000050866 11 1 0.000007240 -0.000010742 0.000010600 12 1 0.000007316 -0.000006762 0.000013283 13 6 -0.000143682 0.000231962 -0.000148062 14 6 -0.000197350 -0.000129653 0.000031899 15 1 0.000016323 0.000008304 -0.000007680 16 1 0.000000974 0.000010065 -0.000003842 17 1 -0.000018954 -0.000030240 0.000012388 18 1 0.000009840 0.000018392 -0.000018647 19 1 0.000004974 0.000027303 -0.000039150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244046 RMS 0.000080784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183264 RMS 0.000037706 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -4.98D-06 DEPred=-4.61D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.1250D+00 4.7209D-01 Trust test= 1.08D+00 RLast= 1.57D-01 DXMaxT set to 6.69D-01 ITU= 1 1 1 1 1 1 -1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00332 0.01386 0.01612 0.01724 Eigenvalues --- 0.01971 0.02078 0.02118 0.02122 0.02126 Eigenvalues --- 0.02512 0.04417 0.05429 0.06009 0.06706 Eigenvalues --- 0.07114 0.10290 0.10980 0.11755 0.12053 Eigenvalues --- 0.14052 0.15995 0.16001 0.16004 0.16026 Eigenvalues --- 0.19562 0.21284 0.22002 0.22695 0.22802 Eigenvalues --- 0.24162 0.24746 0.31853 0.32371 0.32714 Eigenvalues --- 0.32860 0.33206 0.34494 0.34857 0.34934 Eigenvalues --- 0.35002 0.35024 0.37580 0.39099 0.41738 Eigenvalues --- 0.43382 0.44992 0.45863 0.46598 0.54651 Eigenvalues --- 0.91824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.39130211D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20638 -0.32378 0.20556 -0.14655 0.05838 Iteration 1 RMS(Cart)= 0.00311504 RMS(Int)= 0.00006240 Iteration 2 RMS(Cart)= 0.00001053 RMS(Int)= 0.00006174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76676 -0.00009 -0.00006 -0.00010 -0.00016 2.76660 R2 3.19030 -0.00011 -0.00107 -0.00032 -0.00142 3.18888 R3 3.44401 0.00010 0.00045 0.00024 0.00066 3.44467 R4 2.69627 0.00018 0.00052 0.00005 0.00059 2.69686 R5 2.63373 -0.00009 -0.00001 -0.00018 -0.00020 2.63353 R6 2.64542 -0.00002 -0.00012 0.00009 -0.00007 2.64535 R7 2.05655 -0.00001 0.00000 -0.00002 -0.00002 2.05652 R8 2.65728 0.00003 -0.00001 0.00012 0.00013 2.65742 R9 2.05953 -0.00001 0.00000 -0.00002 -0.00001 2.05951 R10 2.65492 -0.00001 0.00012 -0.00020 -0.00003 2.65489 R11 2.84434 0.00010 0.00006 0.00001 0.00011 2.84446 R12 2.66213 0.00000 0.00005 -0.00001 0.00006 2.66219 R13 2.81699 -0.00010 -0.00038 -0.00011 -0.00050 2.81648 R14 2.63337 -0.00011 -0.00005 -0.00019 -0.00025 2.63312 R15 2.05759 -0.00001 0.00001 -0.00002 -0.00001 2.05758 R16 2.05753 -0.00001 0.00000 -0.00001 0.00000 2.05752 R17 2.10156 -0.00005 -0.00002 -0.00022 -0.00024 2.10132 R18 2.09973 -0.00002 0.00004 -0.00006 -0.00002 2.09971 R19 2.09700 -0.00002 -0.00015 -0.00002 -0.00017 2.09683 R20 2.09413 -0.00002 -0.00008 0.00002 -0.00006 2.09408 A1 1.91515 0.00001 0.00138 -0.00008 0.00126 1.91641 A2 1.87881 -0.00006 -0.00060 -0.00028 -0.00087 1.87794 A3 1.69493 0.00004 0.00098 0.00033 0.00147 1.69640 A4 2.05346 0.00002 0.00266 0.00009 0.00298 2.05644 A5 2.08947 0.00001 0.00002 -0.00002 -0.00001 2.08946 A6 2.09709 0.00001 -0.00002 0.00005 0.00004 2.09713 A7 2.09663 -0.00001 0.00000 -0.00003 -0.00003 2.09660 A8 2.10882 -0.00001 0.00012 -0.00007 0.00009 2.10891 A9 2.08565 0.00001 -0.00006 0.00008 0.00000 2.08565 A10 2.08871 0.00000 -0.00006 0.00000 -0.00008 2.08863 A11 2.08625 -0.00001 -0.00017 0.00010 -0.00012 2.08613 A12 2.03723 -0.00002 -0.00017 -0.00025 -0.00059 2.03664 A13 2.15934 0.00003 0.00036 0.00015 0.00073 2.16007 A14 2.08055 -0.00001 0.00004 -0.00006 -0.00004 2.08051 A15 2.14510 0.00003 0.00004 0.00006 0.00026 2.14536 A16 2.05735 -0.00002 -0.00006 0.00000 -0.00021 2.05714 A17 2.10860 0.00001 0.00002 0.00002 0.00008 2.10867 A18 2.08809 -0.00002 0.00002 -0.00014 -0.00015 2.08794 A19 2.08650 0.00001 -0.00003 0.00012 0.00007 2.08657 A20 2.09268 0.00002 -0.00002 0.00004 0.00001 2.09269 A21 2.09501 -0.00002 0.00001 -0.00006 -0.00004 2.09497 A22 2.09549 0.00000 0.00001 0.00002 0.00004 2.09553 A23 2.00110 -0.00007 0.00090 -0.00014 0.00104 2.00213 A24 1.88330 -0.00001 -0.00108 -0.00011 -0.00127 1.88204 A25 1.78363 0.00005 0.00007 0.00001 -0.00002 1.78361 A26 1.92846 0.00002 0.00063 -0.00011 0.00047 1.92893 A27 1.95226 0.00001 -0.00059 0.00002 -0.00064 1.95162 A28 1.90829 0.00001 -0.00003 0.00036 0.00035 1.90864 A29 1.98437 -0.00001 -0.00076 0.00015 -0.00047 1.98391 A30 1.87505 -0.00002 0.00003 0.00003 0.00005 1.87510 A31 1.89641 -0.00001 -0.00003 -0.00036 -0.00046 1.89595 A32 1.91305 0.00000 0.00065 -0.00001 0.00061 1.91366 A33 1.93649 0.00001 0.00000 -0.00003 -0.00007 1.93641 A34 1.85291 0.00002 0.00015 0.00023 0.00040 1.85331 D1 0.87936 -0.00001 0.00534 0.00034 0.00566 0.88501 D2 -1.06972 0.00004 0.00521 0.00053 0.00562 -1.06410 D3 -1.18019 -0.00002 -0.00099 -0.00101 -0.00200 -1.18219 D4 2.98305 -0.00001 -0.00136 -0.00112 -0.00251 2.98054 D5 0.98543 -0.00002 -0.00154 -0.00122 -0.00277 0.98266 D6 0.79853 -0.00002 0.00074 -0.00104 -0.00028 0.79825 D7 -1.32142 0.00000 0.00036 -0.00115 -0.00079 -1.32221 D8 2.96414 -0.00001 0.00018 -0.00125 -0.00105 2.96309 D9 0.85408 -0.00005 -0.01017 0.00042 -0.00970 0.84437 D10 -1.30281 -0.00002 -0.01078 0.00074 -0.01006 -1.31286 D11 2.96970 -0.00005 -0.01036 0.00038 -0.00995 2.95975 D12 -0.00343 0.00000 0.00014 -0.00006 0.00008 -0.00334 D13 3.13585 0.00000 -0.00021 0.00040 0.00019 3.13604 D14 3.14090 0.00000 0.00033 -0.00030 0.00003 3.14093 D15 -0.00301 0.00000 -0.00002 0.00015 0.00014 -0.00287 D16 0.00174 0.00000 -0.00025 0.00004 -0.00022 0.00153 D17 -3.13773 0.00000 -0.00035 0.00015 -0.00020 -3.13793 D18 3.14060 0.00000 -0.00044 0.00028 -0.00016 3.14044 D19 0.00113 0.00000 -0.00054 0.00039 -0.00014 0.00099 D20 0.00356 -0.00001 0.00030 -0.00013 0.00017 0.00373 D21 3.11717 -0.00002 0.00091 -0.00010 0.00084 3.11800 D22 -3.13571 -0.00001 0.00065 -0.00059 0.00006 -3.13565 D23 -0.02211 -0.00001 0.00126 -0.00055 0.00073 -0.02138 D24 -0.00200 0.00001 -0.00062 0.00034 -0.00029 -0.00229 D25 -3.12235 0.00001 -0.00177 0.00053 -0.00126 -3.12361 D26 -3.11354 0.00002 -0.00127 0.00031 -0.00098 -3.11452 D27 0.04930 0.00002 -0.00243 0.00049 -0.00196 0.04735 D28 2.93197 0.00003 0.00848 -0.00108 0.00737 2.93934 D29 -1.21866 -0.00002 0.00820 -0.00141 0.00682 -1.21184 D30 0.91166 0.00002 0.00821 -0.00101 0.00716 0.91882 D31 -0.23890 0.00002 0.00912 -0.00104 0.00805 -0.23085 D32 1.89365 -0.00003 0.00884 -0.00137 0.00750 1.90116 D33 -2.25921 0.00001 0.00885 -0.00097 0.00784 -2.25137 D34 0.00037 -0.00001 0.00051 -0.00036 0.00016 0.00053 D35 3.13905 -0.00001 0.00035 -0.00025 0.00010 3.13915 D36 3.12178 -0.00001 0.00162 -0.00054 0.00109 3.12287 D37 -0.02273 -0.00001 0.00146 -0.00043 0.00103 -0.02170 D38 -0.40460 0.00002 -0.00206 0.00070 -0.00140 -0.40600 D39 1.69404 -0.00001 -0.00205 0.00084 -0.00121 1.69283 D40 -2.54837 0.00002 -0.00146 0.00109 -0.00039 -2.54876 D41 2.75798 0.00002 -0.00321 0.00089 -0.00236 2.75561 D42 -1.42657 -0.00001 -0.00320 0.00102 -0.00217 -1.42875 D43 0.61421 0.00002 -0.00261 0.00128 -0.00136 0.61285 D44 -0.00023 0.00000 -0.00008 0.00017 0.00010 -0.00014 D45 3.13924 0.00000 0.00002 0.00006 0.00008 3.13932 D46 -3.13891 0.00000 0.00009 0.00007 0.00016 -3.13875 D47 0.00056 0.00000 0.00018 -0.00004 0.00014 0.00070 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.014669 0.001800 NO RMS Displacement 0.003116 0.001200 NO Predicted change in Energy=-8.361763D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.933683 0.627670 0.366620 2 8 0 -0.836563 0.251259 -1.044846 3 8 0 -1.568591 2.185418 0.500469 4 6 0 -6.220670 0.938246 -0.387636 5 6 0 -5.148477 1.822897 -0.487251 6 6 0 -3.870796 1.461894 -0.023865 7 6 0 -3.673079 0.191435 0.542362 8 6 0 -4.762977 -0.696147 0.636963 9 6 0 -6.025541 -0.327866 0.176719 10 1 0 -2.519408 2.586248 -1.282891 11 1 0 -7.204981 1.229271 -0.749239 12 1 0 -5.303232 2.805768 -0.931981 13 6 0 -2.773921 2.476477 -0.206019 14 6 0 -2.357650 -0.261152 1.077303 15 1 0 -4.617041 -1.683344 1.072492 16 1 0 -6.858846 -1.024361 0.253968 17 1 0 -3.055483 3.468057 0.208806 18 1 0 -2.329609 -0.109331 2.176104 19 1 0 -2.215264 -1.347574 0.911833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.464020 0.000000 3 O 1.687484 2.581635 0.000000 4 C 5.349541 5.467402 4.897552 0.000000 5 C 4.463424 4.623155 3.731300 1.393603 0.000000 6 C 3.078155 3.422661 2.469526 2.434840 1.406244 7 C 2.779474 3.250943 2.899413 2.812978 2.428698 8 C 4.060673 4.375247 4.304201 2.417832 2.785328 9 C 5.184219 5.362191 5.126969 1.399861 2.415756 10 H 3.011882 2.888045 2.060362 4.149305 2.850921 11 H 6.398144 6.449856 5.851913 1.088265 2.156441 12 H 5.052072 5.146784 4.047752 2.150730 1.089848 13 C 2.670670 3.067342 1.427117 3.778785 2.478865 14 C 1.822843 2.660787 2.634588 4.302037 3.818351 15 H 4.405243 4.745294 4.958586 3.402401 3.874138 16 H 6.152191 6.291424 6.192758 2.161192 3.403182 17 H 3.548907 4.104027 1.985215 4.095619 2.751667 18 H 2.401252 3.568435 2.941560 4.776038 4.332780 19 H 2.416877 2.878485 3.615168 4.791333 4.540161 6 7 8 9 10 6 C 0.000000 7 C 1.404910 0.000000 8 C 2.426895 1.408768 0.000000 9 C 2.808273 2.436687 1.393385 0.000000 10 H 2.162306 3.224536 4.415150 4.787012 0.000000 11 H 3.420099 3.901240 3.404728 2.161748 4.907216 12 H 2.163919 3.415527 3.875160 3.401559 2.814428 13 C 1.505222 2.567095 3.838294 4.310899 1.111971 14 C 2.543829 1.490419 2.483690 3.777423 3.701941 15 H 3.413414 2.164924 1.088825 2.150256 5.308229 16 H 3.897063 3.422053 2.155708 1.088794 5.850568 17 H 2.177972 3.350961 4.521001 4.819886 1.813869 18 H 3.111891 2.136465 2.938467 4.207756 4.389398 19 H 3.392554 2.151809 2.644003 4.012282 4.514894 11 12 13 14 15 11 H 0.000000 12 H 2.476971 0.000000 13 C 4.635181 2.651955 0.000000 14 C 5.390198 4.703156 3.052017 0.000000 15 H 4.301100 4.963959 4.726075 2.669738 0.000000 16 H 2.491002 4.300732 5.399450 4.639088 2.475870 17 H 4.811274 2.606223 1.111120 3.892076 5.451729 18 H 5.841125 5.196194 3.543773 1.109594 2.987946 19 H 5.856327 5.494128 4.023066 1.108137 2.430449 16 17 18 19 16 H 0.000000 17 H 5.886377 0.000000 18 H 5.004586 4.146669 0.000000 19 H 4.701075 4.938676 1.773331 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 16 0 -2.201408 -0.386082 -0.058185 2 8 0 -2.222571 -0.319665 1.404174 3 8 0 -1.708753 1.098733 -0.690814 4 6 0 3.058959 0.528366 0.273347 5 6 0 1.917398 1.319718 0.160532 6 6 0 0.662497 0.741423 -0.100846 7 6 0 0.558956 -0.652186 -0.245423 8 6 0 1.718554 -1.443487 -0.127932 9 6 0 2.957673 -0.860355 0.129095 10 1 0 -0.742762 2.093770 0.832948 11 1 0 4.024738 0.987545 0.475206 12 1 0 1.999491 2.400033 0.278639 13 6 0 -0.512439 1.679516 -0.172946 14 6 0 -0.727736 -1.342056 -0.545178 15 1 0 1.645898 -2.524450 -0.236464 16 1 0 3.845675 -1.483834 0.219638 17 1 0 -0.330904 2.515007 -0.882585 18 1 0 -0.802186 -1.535456 -1.635248 19 1 0 -0.770000 -2.333473 -0.051949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1477353 0.7371396 0.6158190 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1260991337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000629 -0.000071 0.000062 Ang= -0.07 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) = -0.780080846203E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007004 0.000088128 -0.000076525 2 8 -0.000007265 0.000005151 0.000058195 3 8 0.000007565 -0.000086245 0.000015740 4 6 0.000010429 0.000071643 -0.000029901 5 6 -0.000063549 0.000025133 -0.000016057 6 6 0.000066697 -0.000096826 0.000069542 7 6 0.000030620 0.000071237 -0.000047039 8 6 -0.000081761 -0.000016838 -0.000009011 9 6 0.000032333 -0.000061619 0.000037621 10 1 -0.000007673 -0.000024952 0.000017070 11 1 -0.000004317 -0.000005923 0.000004231 12 1 0.000006255 0.000001368 0.000003373 13 6 0.000016634 0.000036644 -0.000053611 14 6 -0.000023722 0.000000453 0.000041085 15 1 0.000012647 -0.000005739 -0.000002924 16 1 -0.000007197 0.000001259 -0.000005605 17 1 0.000003857 -0.000013506 0.000009819 18 1 -0.000003266 0.000009471 -0.000006182 19 1 0.000018719 0.000001160 -0.000009821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096826 RMS 0.000038649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092413 RMS 0.000018695 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -9.76D-07 DEPred=-8.36D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.76D-02 DXMaxT set to 6.69D-01 ITU= 0 1 1 1 1 1 1 -1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00355 0.01280 0.01612 0.01725 Eigenvalues --- 0.01977 0.02083 0.02116 0.02122 0.02125 Eigenvalues --- 0.02499 0.04332 0.05192 0.06002 0.06638 Eigenvalues --- 0.07058 0.10209 0.11036 0.11597 0.12069 Eigenvalues --- 0.13413 0.15984 0.16001 0.16003 0.16030 Eigenvalues --- 0.19603 0.21223 0.22002 0.22562 0.22735 Eigenvalues --- 0.23683 0.24723 0.30862 0.32203 0.32597 Eigenvalues --- 0.32849 0.33202 0.34337 0.34852 0.34930 Eigenvalues --- 0.35002 0.35023 0.37263 0.38727 0.41784 Eigenvalues --- 0.43194 0.45695 0.45966 0.46569 0.54769 Eigenvalues --- 0.91588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.06364789D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29865 -0.23517 -0.10523 -0.03902 0.08077 Iteration 1 RMS(Cart)= 0.00216639 RMS(Int)= 0.00001219 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00001186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76660 -0.00006 0.00001 -0.00002 -0.00001 2.76658 R2 3.18888 -0.00009 -0.00002 -0.00015 -0.00017 3.18871 R3 3.44467 0.00002 0.00011 0.00004 0.00016 3.44484 R4 2.69686 -0.00002 0.00001 0.00002 0.00003 2.69689 R5 2.63353 -0.00002 -0.00005 -0.00004 -0.00009 2.63344 R6 2.64535 0.00006 0.00007 0.00009 0.00017 2.64552 R7 2.05652 0.00000 -0.00001 0.00000 -0.00001 2.05652 R8 2.65742 0.00005 0.00008 0.00009 0.00016 2.65758 R9 2.05951 0.00000 0.00000 -0.00001 -0.00001 2.05950 R10 2.65489 -0.00007 -0.00014 -0.00006 -0.00021 2.65468 R11 2.84446 0.00000 0.00004 0.00004 0.00007 2.84452 R12 2.66219 0.00006 0.00009 0.00010 0.00019 2.66238 R13 2.81648 0.00001 -0.00004 0.00008 0.00005 2.81654 R14 2.63312 -0.00002 -0.00006 -0.00005 -0.00010 2.63301 R15 2.05758 0.00001 0.00001 0.00001 0.00002 2.05760 R16 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R17 2.10132 -0.00002 -0.00009 0.00000 -0.00009 2.10123 R18 2.09971 -0.00001 -0.00004 -0.00002 -0.00006 2.09965 R19 2.09683 0.00000 0.00003 -0.00006 -0.00002 2.09681 R20 2.09408 0.00000 0.00003 0.00002 0.00005 2.09413 A1 1.91641 0.00001 -0.00006 -0.00009 -0.00014 1.91627 A2 1.87794 -0.00001 -0.00025 -0.00001 -0.00026 1.87768 A3 1.69640 0.00000 0.00005 0.00015 0.00018 1.69658 A4 2.05644 0.00000 -0.00069 0.00001 -0.00073 2.05571 A5 2.08946 0.00000 -0.00002 0.00000 -0.00002 2.08944 A6 2.09713 0.00001 0.00003 0.00006 0.00009 2.09722 A7 2.09660 -0.00001 0.00000 -0.00006 -0.00007 2.09653 A8 2.10891 -0.00001 -0.00002 -0.00002 -0.00005 2.10885 A9 2.08565 0.00001 0.00004 0.00005 0.00010 2.08574 A10 2.08863 0.00000 -0.00002 -0.00003 -0.00004 2.08858 A11 2.08613 0.00002 0.00008 0.00003 0.00012 2.08625 A12 2.03664 -0.00003 -0.00012 0.00001 -0.00008 2.03657 A13 2.16007 0.00002 0.00003 -0.00004 -0.00006 2.16001 A14 2.08051 0.00000 -0.00007 -0.00002 -0.00008 2.08043 A15 2.14536 -0.00002 0.00019 0.00002 0.00018 2.14554 A16 2.05714 0.00002 -0.00013 0.00000 -0.00011 2.05703 A17 2.10867 0.00000 0.00003 0.00000 0.00003 2.10870 A18 2.08794 -0.00001 -0.00005 -0.00006 -0.00011 2.08783 A19 2.08657 0.00001 0.00002 0.00006 0.00008 2.08665 A20 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A21 2.09497 -0.00001 -0.00002 -0.00006 -0.00008 2.09489 A22 2.09553 0.00001 0.00001 0.00005 0.00007 2.09559 A23 2.00213 0.00000 -0.00065 0.00001 -0.00070 2.00144 A24 1.88204 0.00001 0.00041 0.00001 0.00043 1.88247 A25 1.78361 -0.00001 -0.00004 -0.00003 -0.00005 1.78356 A26 1.92893 -0.00001 0.00001 -0.00010 -0.00008 1.92885 A27 1.95162 0.00000 0.00015 0.00004 0.00020 1.95182 A28 1.90864 0.00002 0.00016 0.00008 0.00024 1.90889 A29 1.98391 0.00000 0.00031 0.00017 0.00046 1.98437 A30 1.87510 0.00000 -0.00011 0.00003 -0.00008 1.87502 A31 1.89595 -0.00002 -0.00021 -0.00016 -0.00035 1.89560 A32 1.91366 0.00000 0.00000 -0.00013 -0.00012 1.91354 A33 1.93641 0.00001 -0.00014 0.00004 -0.00009 1.93632 A34 1.85331 0.00001 0.00014 0.00002 0.00017 1.85347 D1 0.88501 -0.00001 -0.00148 0.00032 -0.00115 0.88386 D2 -1.06410 0.00000 -0.00121 0.00028 -0.00091 -1.06501 D3 -1.18219 0.00000 -0.00151 -0.00061 -0.00211 -1.18430 D4 2.98054 0.00000 -0.00162 -0.00058 -0.00220 2.97834 D5 0.98266 0.00000 -0.00163 -0.00055 -0.00217 0.98048 D6 0.79825 0.00001 -0.00162 -0.00064 -0.00227 0.79598 D7 -1.32221 0.00001 -0.00173 -0.00062 -0.00235 -1.32456 D8 2.96309 0.00001 -0.00174 -0.00058 -0.00233 2.96076 D9 0.84437 0.00001 0.00379 0.00041 0.00419 0.84857 D10 -1.31286 0.00002 0.00391 0.00053 0.00445 -1.30842 D11 2.95975 0.00000 0.00359 0.00045 0.00403 2.96378 D12 -0.00334 0.00000 0.00013 -0.00007 0.00006 -0.00328 D13 3.13604 0.00000 0.00005 -0.00006 -0.00001 3.13604 D14 3.14093 0.00000 0.00009 -0.00001 0.00007 3.14100 D15 -0.00287 0.00000 0.00001 0.00000 0.00001 -0.00286 D16 0.00153 0.00000 0.00004 0.00012 0.00016 0.00169 D17 -3.13793 0.00000 0.00001 0.00011 0.00013 -3.13780 D18 3.14044 0.00000 0.00009 0.00006 0.00015 3.14059 D19 0.00099 0.00000 0.00006 0.00006 0.00011 0.00110 D20 0.00373 0.00000 -0.00024 -0.00005 -0.00029 0.00344 D21 3.11800 -0.00001 -0.00075 0.00004 -0.00072 3.11729 D22 -3.13565 0.00000 -0.00016 -0.00007 -0.00022 -3.13587 D23 -0.02138 0.00000 -0.00067 0.00002 -0.00065 -0.02203 D24 -0.00229 0.00001 0.00017 0.00013 0.00030 -0.00200 D25 -3.12361 0.00001 0.00031 0.00040 0.00071 -3.12290 D26 -3.11452 0.00001 0.00072 0.00003 0.00076 -3.11377 D27 0.04735 0.00001 0.00086 0.00031 0.00118 0.04852 D28 2.93934 0.00000 -0.00331 -0.00086 -0.00416 2.93519 D29 -1.21184 0.00000 -0.00324 -0.00091 -0.00416 -1.21600 D30 0.91882 0.00001 -0.00292 -0.00085 -0.00377 0.91506 D31 -0.23085 -0.00001 -0.00384 -0.00077 -0.00460 -0.23545 D32 1.90116 -0.00001 -0.00377 -0.00082 -0.00460 1.89655 D33 -2.25137 0.00000 -0.00346 -0.00076 -0.00421 -2.25558 D34 0.00053 0.00000 0.00001 -0.00008 -0.00008 0.00045 D35 3.13915 0.00000 -0.00006 -0.00011 -0.00017 3.13898 D36 3.12287 -0.00001 -0.00013 -0.00035 -0.00047 3.12240 D37 -0.02170 -0.00001 -0.00019 -0.00037 -0.00056 -0.02226 D38 -0.40600 0.00000 0.00190 0.00046 0.00236 -0.40364 D39 1.69283 -0.00001 0.00196 0.00052 0.00249 1.69531 D40 -2.54876 0.00001 0.00205 0.00050 0.00256 -2.54621 D41 2.75561 0.00000 0.00204 0.00073 0.00278 2.75839 D42 -1.42875 0.00000 0.00210 0.00080 0.00290 -1.42585 D43 0.61285 0.00001 0.00219 0.00078 0.00297 0.61582 D44 -0.00014 0.00000 -0.00011 -0.00004 -0.00015 -0.00029 D45 3.13932 0.00000 -0.00008 -0.00004 -0.00012 3.13920 D46 -3.13875 0.00000 -0.00005 -0.00002 -0.00007 -3.13882 D47 0.00070 0.00000 -0.00002 -0.00001 -0.00003 0.00067 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.009446 0.001800 NO RMS Displacement 0.002166 0.001200 NO Predicted change in Energy=-8.982152D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.933331 0.629495 0.369350 2 8 0 -0.833222 0.253986 -1.042140 3 8 0 -1.570222 2.186382 0.502670 4 6 0 -6.221206 0.938798 -0.386543 5 6 0 -5.148941 1.823245 -0.486534 6 6 0 -3.870971 1.461723 -0.024092 7 6 0 -3.673132 0.191259 0.541805 8 6 0 -4.763230 -0.696197 0.636777 9 6 0 -6.025926 -0.327616 0.177301 10 1 0 -2.517292 2.581995 -1.284183 11 1 0 -7.205719 1.230041 -0.747412 12 1 0 -5.303682 2.806311 -0.930822 13 6 0 -2.773808 2.475825 -0.207476 14 6 0 -2.357700 -0.261615 1.076571 15 1 0 -4.617126 -1.683534 1.071954 16 1 0 -6.859331 -1.023983 0.254706 17 1 0 -3.055898 3.468693 0.203807 18 1 0 -2.330673 -0.112409 2.175744 19 1 0 -2.214403 -1.347535 0.908431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.464013 0.000000 3 O 1.687395 2.581426 0.000000 4 C 5.350577 5.470753 4.896817 0.000000 5 C 4.464185 4.625657 3.730633 1.393556 0.000000 6 C 3.078495 3.423882 2.469019 2.434836 1.406328 7 C 2.779982 3.252369 2.899013 2.813064 2.428759 8 C 4.061663 4.377964 4.303783 2.417868 2.785353 9 C 5.185313 5.365582 5.126339 1.399949 2.415778 10 H 3.009212 2.883453 2.060653 4.150281 2.852634 11 H 6.399271 6.453546 5.851163 1.088262 2.156451 12 H 5.052618 5.148958 4.046966 2.150743 1.089842 13 C 2.670022 3.065796 1.427130 3.778766 2.478910 14 C 1.822928 2.660604 2.634801 4.302136 3.818503 15 H 4.406144 4.747769 4.958222 3.402486 3.874173 16 H 6.153423 6.295157 6.192140 2.161229 3.403171 17 H 3.548766 4.102074 1.985162 4.094882 2.750436 18 H 2.401259 3.568106 2.943111 4.775625 4.333256 19 H 2.416693 2.877022 3.614994 4.791529 4.539966 6 7 8 9 10 6 C 0.000000 7 C 1.404798 0.000000 8 C 2.426828 1.408869 0.000000 9 C 2.808224 2.436747 1.393331 0.000000 10 H 2.162241 3.222703 4.413714 4.786678 0.000000 11 H 3.420148 3.901323 3.404721 2.161782 4.908895 12 H 2.163964 3.415527 3.875180 3.401628 2.817650 13 C 1.505257 2.566991 3.838266 4.310871 1.111921 14 C 2.543883 1.490446 2.483718 3.777423 3.699290 15 H 3.413313 2.164956 1.088834 2.150265 5.306168 16 H 3.897019 3.422149 2.155704 1.088798 5.850176 17 H 2.178121 3.352132 4.522030 4.820138 1.813958 18 H 3.112826 2.136391 2.937101 4.206540 4.389274 19 H 3.392012 2.151788 2.644722 4.012792 4.510045 11 12 13 14 15 11 H 0.000000 12 H 2.477097 0.000000 13 C 4.635228 2.651927 0.000000 14 C 5.390291 4.703255 3.052130 0.000000 15 H 4.301143 4.963989 4.725995 2.669622 0.000000 16 H 2.490953 4.300776 5.399423 4.639111 2.475962 17 H 4.810134 2.603588 1.111088 3.894148 5.453124 18 H 5.840640 5.196967 3.546132 1.109582 2.985741 19 H 5.856531 5.493718 4.021973 1.108165 2.431607 16 17 18 19 16 H 0.000000 17 H 5.886665 0.000000 18 H 5.003008 4.151960 0.000000 19 H 4.701851 4.939702 1.773454 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 16 0 -2.201807 -0.385759 -0.059679 2 8 0 -2.225641 -0.318295 1.402585 3 8 0 -1.707411 1.098423 -0.692197 4 6 0 3.059597 0.528696 0.272094 5 6 0 1.917879 1.319812 0.159786 6 6 0 0.662756 0.741086 -0.100025 7 6 0 0.559213 -0.652487 -0.243866 8 6 0 1.719104 -1.443611 -0.126865 9 6 0 2.958312 -0.860216 0.128842 10 1 0 -0.744291 2.089825 0.836139 11 1 0 4.025539 0.988033 0.472793 12 1 0 1.999844 2.400218 0.277092 13 6 0 -0.512507 1.678932 -0.170743 14 6 0 -0.727457 -1.342797 -0.542834 15 1 0 1.646390 -2.524651 -0.234691 16 1 0 3.846487 -1.483494 0.219129 17 1 0 -0.330727 2.516588 -0.877711 18 1 0 -0.800949 -1.539029 -1.632451 19 1 0 -0.770354 -2.332855 -0.046878 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490282 0.7368811 0.6155687 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1212521741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000167 0.000121 0.000028 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082433606E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003604 0.000024634 -0.000008180 2 8 -0.000000682 0.000005781 0.000015419 3 8 0.000015445 -0.000033830 -0.000013993 4 6 0.000017011 0.000037036 -0.000013567 5 6 -0.000035579 -0.000004563 -0.000006458 6 6 0.000019749 -0.000018478 0.000002664 7 6 0.000008006 0.000023017 -0.000005925 8 6 -0.000038407 -0.000006692 -0.000009006 9 6 0.000025173 -0.000026249 0.000021628 10 1 0.000000684 -0.000007344 0.000000187 11 1 -0.000002518 -0.000003596 0.000004743 12 1 0.000003976 -0.000000644 0.000003482 13 6 -0.000010378 0.000012961 0.000010230 14 6 -0.000003293 -0.000005245 0.000008760 15 1 0.000006875 0.000000005 -0.000002257 16 1 -0.000003174 0.000002830 -0.000003566 17 1 -0.000000117 -0.000004636 -0.000000679 18 1 -0.000002835 0.000002841 -0.000003418 19 1 0.000003668 0.000002175 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038407 RMS 0.000014043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031657 RMS 0.000006519 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -1.59D-07 DEPred=-8.98D-08 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.56D-02 DXMaxT set to 6.69D-01 ITU= 0 0 1 1 1 1 1 1 -1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00337 0.01136 0.01609 0.01720 Eigenvalues --- 0.01971 0.02074 0.02117 0.02122 0.02125 Eigenvalues --- 0.02539 0.04424 0.05180 0.06035 0.06519 Eigenvalues --- 0.06983 0.10143 0.10938 0.11604 0.12034 Eigenvalues --- 0.12450 0.15773 0.16001 0.16003 0.16026 Eigenvalues --- 0.19618 0.21258 0.21991 0.22148 0.22739 Eigenvalues --- 0.23302 0.24591 0.29117 0.32185 0.32633 Eigenvalues --- 0.32817 0.33202 0.34111 0.34854 0.34927 Eigenvalues --- 0.35002 0.35026 0.37342 0.38540 0.41710 Eigenvalues --- 0.42485 0.43386 0.45796 0.46359 0.54399 Eigenvalues --- 0.90644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.30981716D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.45042 -0.36990 -0.14856 0.08829 -0.02026 Iteration 1 RMS(Cart)= 0.00033796 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76658 -0.00002 -0.00006 0.00001 -0.00005 2.76653 R2 3.18871 -0.00003 -0.00015 -0.00005 -0.00020 3.18852 R3 3.44484 0.00000 0.00010 -0.00002 0.00009 3.44492 R4 2.69689 0.00000 0.00004 -0.00001 0.00003 2.69692 R5 2.63344 -0.00002 -0.00006 -0.00002 -0.00009 2.63335 R6 2.64552 0.00002 0.00006 0.00004 0.00010 2.64562 R7 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R8 2.65758 0.00002 0.00008 0.00001 0.00009 2.65766 R9 2.05950 0.00000 -0.00001 0.00000 -0.00001 2.05949 R10 2.65468 -0.00001 -0.00008 0.00000 -0.00008 2.65460 R11 2.84452 -0.00001 0.00004 -0.00004 -0.00001 2.84452 R12 2.66238 0.00002 0.00004 0.00004 0.00008 2.66246 R13 2.81654 0.00000 -0.00003 0.00002 -0.00001 2.81652 R14 2.63301 -0.00002 -0.00007 -0.00002 -0.00009 2.63293 R15 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R16 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R17 2.10123 0.00000 -0.00006 0.00004 -0.00002 2.10121 R18 2.09965 0.00000 -0.00002 -0.00001 -0.00003 2.09962 R19 2.09681 0.00000 -0.00002 -0.00001 -0.00003 2.09678 R20 2.09413 0.00000 -0.00002 -0.00001 -0.00002 2.09411 A1 1.91627 0.00000 0.00006 0.00002 0.00008 1.91634 A2 1.87768 0.00000 -0.00003 0.00001 -0.00003 1.87765 A3 1.69658 0.00000 0.00003 0.00000 0.00004 1.69662 A4 2.05571 0.00001 0.00017 0.00005 0.00021 2.05592 A5 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 A6 2.09722 0.00000 0.00004 0.00002 0.00006 2.09728 A7 2.09653 -0.00001 -0.00004 -0.00003 -0.00007 2.09645 A8 2.10885 0.00000 -0.00003 0.00000 -0.00003 2.10883 A9 2.08574 0.00001 0.00004 0.00003 0.00007 2.08581 A10 2.08858 0.00000 -0.00001 -0.00003 -0.00004 2.08855 A11 2.08625 0.00000 0.00002 0.00000 0.00002 2.08627 A12 2.03657 0.00000 -0.00011 0.00003 -0.00008 2.03649 A13 2.16001 0.00000 0.00008 -0.00003 0.00005 2.16007 A14 2.08043 0.00000 -0.00001 0.00001 0.00000 2.08043 A15 2.14554 0.00000 -0.00007 0.00002 -0.00004 2.14550 A16 2.05703 0.00000 0.00007 -0.00003 0.00004 2.05707 A17 2.10870 0.00000 0.00000 -0.00001 -0.00001 2.10868 A18 2.08783 -0.00001 -0.00006 -0.00001 -0.00007 2.08776 A19 2.08665 0.00001 0.00006 0.00003 0.00009 2.08674 A20 2.09270 0.00000 0.00001 0.00000 0.00001 2.09271 A21 2.09489 -0.00001 -0.00004 -0.00003 -0.00007 2.09482 A22 2.09559 0.00000 0.00003 0.00003 0.00006 2.09566 A23 2.00144 0.00000 0.00007 0.00001 0.00007 2.00151 A24 1.88247 0.00000 -0.00010 0.00001 -0.00009 1.88238 A25 1.78356 0.00000 -0.00002 0.00001 0.00000 1.78355 A26 1.92885 -0.00001 -0.00007 -0.00001 -0.00009 1.92876 A27 1.95182 0.00000 -0.00003 0.00001 -0.00001 1.95181 A28 1.90889 0.00000 0.00016 -0.00003 0.00013 1.90901 A29 1.98437 0.00000 -0.00010 0.00003 -0.00006 1.98431 A30 1.87502 0.00000 0.00001 0.00000 0.00001 1.87503 A31 1.89560 0.00000 -0.00009 0.00003 -0.00006 1.89553 A32 1.91354 0.00000 -0.00001 -0.00003 -0.00005 1.91349 A33 1.93632 0.00000 0.00010 -0.00001 0.00010 1.93642 A34 1.85347 0.00000 0.00010 -0.00003 0.00007 1.85354 D1 0.88386 0.00000 0.00028 0.00008 0.00036 0.88422 D2 -1.06501 0.00001 0.00028 0.00007 0.00035 -1.06465 D3 -1.18430 0.00000 0.00028 -0.00015 0.00013 -1.18417 D4 2.97834 0.00000 0.00035 -0.00013 0.00022 2.97856 D5 0.98048 0.00000 0.00028 -0.00012 0.00016 0.98064 D6 0.79598 0.00000 0.00035 -0.00013 0.00022 0.79620 D7 -1.32456 0.00000 0.00042 -0.00011 0.00031 -1.32425 D8 2.96076 0.00000 0.00035 -0.00009 0.00025 2.96102 D9 0.84857 0.00000 -0.00061 0.00002 -0.00059 0.84798 D10 -1.30842 0.00000 -0.00049 0.00003 -0.00046 -1.30887 D11 2.96378 0.00000 -0.00062 0.00005 -0.00057 2.96322 D12 -0.00328 0.00000 -0.00006 -0.00003 -0.00008 -0.00337 D13 3.13604 0.00000 0.00000 -0.00004 -0.00004 3.13600 D14 3.14100 0.00000 -0.00006 -0.00004 -0.00010 3.14090 D15 -0.00286 0.00000 -0.00001 -0.00005 -0.00006 -0.00292 D16 0.00169 0.00000 0.00011 0.00002 0.00013 0.00182 D17 -3.13780 0.00000 0.00012 0.00002 0.00014 -3.13766 D18 3.14059 0.00000 0.00012 0.00003 0.00015 3.14074 D19 0.00110 0.00000 0.00012 0.00004 0.00016 0.00126 D20 0.00344 0.00000 -0.00012 -0.00002 -0.00014 0.00331 D21 3.11729 0.00000 -0.00015 0.00002 -0.00013 3.11715 D22 -3.13587 0.00000 -0.00017 -0.00001 -0.00018 -3.13605 D23 -0.02203 0.00000 -0.00021 0.00003 -0.00018 -0.02221 D24 -0.00200 0.00000 0.00023 0.00007 0.00030 -0.00170 D25 -3.12290 0.00001 0.00036 0.00005 0.00041 -3.12249 D26 -3.11377 0.00000 0.00027 0.00003 0.00030 -3.11346 D27 0.04852 0.00000 0.00041 0.00000 0.00041 0.04893 D28 2.93519 0.00000 0.00035 -0.00009 0.00026 2.93545 D29 -1.21600 0.00000 0.00021 -0.00008 0.00013 -1.21586 D30 0.91506 0.00000 0.00035 -0.00012 0.00023 0.91528 D31 -0.23545 0.00000 0.00031 -0.00005 0.00026 -0.23519 D32 1.89655 0.00000 0.00017 -0.00004 0.00013 1.89669 D33 -2.25558 0.00000 0.00030 -0.00008 0.00023 -2.25535 D34 0.00045 0.00000 -0.00018 -0.00008 -0.00026 0.00020 D35 3.13898 0.00000 -0.00019 -0.00006 -0.00024 3.13874 D36 3.12240 -0.00001 -0.00031 -0.00005 -0.00036 3.12204 D37 -0.02226 0.00000 -0.00032 -0.00003 -0.00035 -0.02261 D38 -0.40364 0.00000 -0.00068 0.00009 -0.00059 -0.40423 D39 1.69531 0.00000 -0.00075 0.00009 -0.00065 1.69466 D40 -2.54621 0.00000 -0.00057 0.00004 -0.00054 -2.54674 D41 2.75839 0.00000 -0.00054 0.00006 -0.00048 2.75791 D42 -1.42585 0.00000 -0.00061 0.00006 -0.00055 -1.42639 D43 0.61582 0.00000 -0.00044 0.00001 -0.00043 0.61539 D44 -0.00029 0.00000 0.00001 0.00003 0.00004 -0.00025 D45 3.13920 0.00000 0.00000 0.00003 0.00003 3.13923 D46 -3.13882 0.00000 0.00002 0.00001 0.00003 -3.13879 D47 0.00067 0.00000 0.00001 0.00000 0.00001 0.00068 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001363 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.781939D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.464 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6874 -DE/DX = 0.0 ! ! R3 R(1,14) 1.8229 -DE/DX = 0.0 ! ! R4 R(3,13) 1.4271 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3936 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3999 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0883 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4063 -DE/DX = 0.0 ! ! R9 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4048 -DE/DX = 0.0 ! ! R11 R(6,13) 1.5053 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4089 -DE/DX = 0.0 ! ! R13 R(7,14) 1.4904 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3933 -DE/DX = 0.0 ! ! R15 R(8,15) 1.0888 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0888 -DE/DX = 0.0 ! ! R17 R(10,13) 1.1119 -DE/DX = 0.0 ! ! R18 R(13,17) 1.1111 -DE/DX = 0.0 ! ! R19 R(14,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(14,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.794 -DE/DX = 0.0 ! ! A2 A(2,1,14) 107.583 -DE/DX = 0.0 ! ! A3 A(3,1,14) 97.2071 -DE/DX = 0.0 ! ! A4 A(1,3,13) 117.7835 -DE/DX = 0.0 ! ! A5 A(5,4,9) 119.7159 -DE/DX = 0.0 ! ! A6 A(5,4,11) 120.1619 -DE/DX = 0.0 ! ! A7 A(9,4,11) 120.122 -DE/DX = 0.0 ! ! A8 A(4,5,6) 120.8284 -DE/DX = 0.0 ! ! A9 A(4,5,12) 119.5044 -DE/DX = 0.0 ! ! A10 A(6,5,12) 119.6671 -DE/DX = 0.0 ! ! A11 A(5,6,7) 119.5331 -DE/DX = 0.0 ! ! A12 A(5,6,13) 116.6867 -DE/DX = 0.0 ! ! A13 A(7,6,13) 123.7596 -DE/DX = 0.0 ! ! A14 A(6,7,8) 119.2 -DE/DX = 0.0 ! ! A15 A(6,7,14) 122.9307 -DE/DX = 0.0 ! ! A16 A(8,7,14) 117.8591 -DE/DX = 0.0 ! ! A17 A(7,8,9) 120.8195 -DE/DX = 0.0 ! ! A18 A(7,8,15) 119.6241 -DE/DX = 0.0 ! ! A19 A(9,8,15) 119.5561 -DE/DX = 0.0 ! ! A20 A(4,9,8) 119.9028 -DE/DX = 0.0 ! ! A21 A(4,9,16) 120.0284 -DE/DX = 0.0 ! ! A22 A(8,9,16) 120.0687 -DE/DX = 0.0 ! ! A23 A(3,13,6) 114.674 -DE/DX = 0.0 ! ! A24 A(3,13,10) 107.8575 -DE/DX = 0.0 ! ! A25 A(3,13,17) 102.1902 -DE/DX = 0.0 ! ! A26 A(6,13,10) 110.5148 -DE/DX = 0.0 ! ! A27 A(6,13,17) 111.8312 -DE/DX = 0.0 ! ! A28 A(10,13,17) 109.3711 -DE/DX = 0.0 ! ! A29 A(1,14,7) 113.6958 -DE/DX = 0.0 ! ! A30 A(1,14,18) 107.4308 -DE/DX = 0.0 ! ! A31 A(1,14,19) 108.6097 -DE/DX = 0.0 ! ! A32 A(7,14,18) 109.6375 -DE/DX = 0.0 ! ! A33 A(7,14,19) 110.943 -DE/DX = 0.0 ! ! A34 A(18,14,19) 106.1962 -DE/DX = 0.0 ! ! D1 D(2,1,3,13) 50.6413 -DE/DX = 0.0 ! ! D2 D(14,1,3,13) -61.0203 -DE/DX = 0.0 ! ! D3 D(2,1,14,7) -67.8553 -DE/DX = 0.0 ! ! D4 D(2,1,14,18) 170.6466 -DE/DX = 0.0 ! ! D5 D(2,1,14,19) 56.1774 -DE/DX = 0.0 ! ! D6 D(3,1,14,7) 45.6065 -DE/DX = 0.0 ! ! D7 D(3,1,14,18) -75.8917 -DE/DX = 0.0 ! ! D8 D(3,1,14,19) 169.6392 -DE/DX = 0.0 ! ! D9 D(1,3,13,6) 48.6192 -DE/DX = 0.0 ! ! D10 D(1,3,13,10) -74.9667 -DE/DX = 0.0 ! ! D11 D(1,3,13,17) 169.8122 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -0.1882 -DE/DX = 0.0 ! ! D13 D(9,4,5,12) 179.6818 -DE/DX = 0.0 ! ! D14 D(11,4,5,6) 179.9661 -DE/DX = 0.0 ! ! D15 D(11,4,5,12) -0.164 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.0968 -DE/DX = 0.0 ! ! D17 D(5,4,9,16) -179.7827 -DE/DX = 0.0 ! ! D18 D(11,4,9,8) 179.9426 -DE/DX = 0.0 ! ! D19 D(11,4,9,16) 0.0631 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 0.1973 -DE/DX = 0.0 ! ! D21 D(4,5,6,13) 178.6073 -DE/DX = 0.0 ! ! D22 D(12,5,6,7) -179.6724 -DE/DX = 0.0 ! ! D23 D(12,5,6,13) -1.2624 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) -0.1144 -DE/DX = 0.0 ! ! D25 D(5,6,7,14) -178.9287 -DE/DX = 0.0 ! ! D26 D(13,6,7,8) -178.4056 -DE/DX = 0.0 ! ! D27 D(13,6,7,14) 2.7801 -DE/DX = 0.0 ! ! D28 D(5,6,13,3) 168.1737 -DE/DX = 0.0 ! ! D29 D(5,6,13,10) -69.6714 -DE/DX = 0.0 ! ! D30 D(5,6,13,17) 52.4289 -DE/DX = 0.0 ! ! D31 D(7,6,13,3) -13.4903 -DE/DX = 0.0 ! ! D32 D(7,6,13,10) 108.6645 -DE/DX = 0.0 ! ! D33 D(7,6,13,17) -129.2352 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 0.0259 -DE/DX = 0.0 ! ! D35 D(6,7,8,15) 179.8503 -DE/DX = 0.0 ! ! D36 D(14,7,8,9) 178.9003 -DE/DX = 0.0 ! ! D37 D(14,7,8,15) -1.2754 -DE/DX = 0.0 ! ! D38 D(6,7,14,1) -23.1267 -DE/DX = 0.0 ! ! D39 D(6,7,14,18) 97.1341 -DE/DX = 0.0 ! ! D40 D(6,7,14,19) -145.8868 -DE/DX = 0.0 ! ! D41 D(8,7,14,1) 158.044 -DE/DX = 0.0 ! ! D42 D(8,7,14,18) -81.6951 -DE/DX = 0.0 ! ! D43 D(8,7,14,19) 35.2839 -DE/DX = 0.0 ! ! D44 D(7,8,9,4) -0.0166 -DE/DX = 0.0 ! ! D45 D(7,8,9,16) 179.8629 -DE/DX = 0.0 ! ! D46 D(15,8,9,4) -179.8411 -DE/DX = 0.0 ! ! D47 D(15,8,9,16) 0.0384 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.933331 0.629495 0.369350 2 8 0 -0.833222 0.253986 -1.042140 3 8 0 -1.570222 2.186382 0.502670 4 6 0 -6.221206 0.938798 -0.386543 5 6 0 -5.148941 1.823245 -0.486534 6 6 0 -3.870971 1.461723 -0.024092 7 6 0 -3.673132 0.191259 0.541805 8 6 0 -4.763230 -0.696197 0.636777 9 6 0 -6.025926 -0.327616 0.177301 10 1 0 -2.517292 2.581995 -1.284183 11 1 0 -7.205719 1.230041 -0.747412 12 1 0 -5.303682 2.806311 -0.930822 13 6 0 -2.773808 2.475825 -0.207476 14 6 0 -2.357700 -0.261615 1.076571 15 1 0 -4.617126 -1.683534 1.071954 16 1 0 -6.859331 -1.023983 0.254706 17 1 0 -3.055898 3.468693 0.203807 18 1 0 -2.330673 -0.112409 2.175744 19 1 0 -2.214403 -1.347535 0.908431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.464013 0.000000 3 O 1.687395 2.581426 0.000000 4 C 5.350577 5.470753 4.896817 0.000000 5 C 4.464185 4.625657 3.730633 1.393556 0.000000 6 C 3.078495 3.423882 2.469019 2.434836 1.406328 7 C 2.779982 3.252369 2.899013 2.813064 2.428759 8 C 4.061663 4.377964 4.303783 2.417868 2.785353 9 C 5.185313 5.365582 5.126339 1.399949 2.415778 10 H 3.009212 2.883453 2.060653 4.150281 2.852634 11 H 6.399271 6.453546 5.851163 1.088262 2.156451 12 H 5.052618 5.148958 4.046966 2.150743 1.089842 13 C 2.670022 3.065796 1.427130 3.778766 2.478910 14 C 1.822928 2.660604 2.634801 4.302136 3.818503 15 H 4.406144 4.747769 4.958222 3.402486 3.874173 16 H 6.153423 6.295157 6.192140 2.161229 3.403171 17 H 3.548766 4.102074 1.985162 4.094882 2.750436 18 H 2.401259 3.568106 2.943111 4.775625 4.333256 19 H 2.416693 2.877022 3.614994 4.791529 4.539966 6 7 8 9 10 6 C 0.000000 7 C 1.404798 0.000000 8 C 2.426828 1.408869 0.000000 9 C 2.808224 2.436747 1.393331 0.000000 10 H 2.162241 3.222703 4.413714 4.786678 0.000000 11 H 3.420148 3.901323 3.404721 2.161782 4.908895 12 H 2.163964 3.415527 3.875180 3.401628 2.817650 13 C 1.505257 2.566991 3.838266 4.310871 1.111921 14 C 2.543883 1.490446 2.483718 3.777423 3.699290 15 H 3.413313 2.164956 1.088834 2.150265 5.306168 16 H 3.897019 3.422149 2.155704 1.088798 5.850176 17 H 2.178121 3.352132 4.522030 4.820138 1.813958 18 H 3.112826 2.136391 2.937101 4.206540 4.389274 19 H 3.392012 2.151788 2.644722 4.012792 4.510045 11 12 13 14 15 11 H 0.000000 12 H 2.477097 0.000000 13 C 4.635228 2.651927 0.000000 14 C 5.390291 4.703255 3.052130 0.000000 15 H 4.301143 4.963989 4.725995 2.669622 0.000000 16 H 2.490953 4.300776 5.399423 4.639111 2.475962 17 H 4.810134 2.603588 1.111088 3.894148 5.453124 18 H 5.840640 5.196967 3.546132 1.109582 2.985741 19 H 5.856531 5.493718 4.021973 1.108165 2.431607 16 17 18 19 16 H 0.000000 17 H 5.886665 0.000000 18 H 5.003008 4.151960 0.000000 19 H 4.701851 4.939702 1.773454 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 16 0 -2.201807 -0.385759 -0.059679 2 8 0 -2.225641 -0.318295 1.402585 3 8 0 -1.707411 1.098423 -0.692197 4 6 0 3.059597 0.528696 0.272094 5 6 0 1.917879 1.319812 0.159786 6 6 0 0.662756 0.741086 -0.100025 7 6 0 0.559213 -0.652487 -0.243866 8 6 0 1.719104 -1.443611 -0.126865 9 6 0 2.958312 -0.860216 0.128842 10 1 0 -0.744291 2.089825 0.836139 11 1 0 4.025539 0.988033 0.472793 12 1 0 1.999844 2.400218 0.277092 13 6 0 -0.512507 1.678932 -0.170743 14 6 0 -0.727457 -1.342797 -0.542834 15 1 0 1.646390 -2.524651 -0.234691 16 1 0 3.846487 -1.483494 0.219129 17 1 0 -0.330727 2.516588 -0.877711 18 1 0 -0.800949 -1.539029 -1.632451 19 1 0 -0.770354 -2.332855 -0.046878 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490282 0.7368811 0.6155687 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06583 -1.00319 -0.98079 Alpha occ. eigenvalues -- -0.92040 -0.86108 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47459 -0.46803 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34802 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01027 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23397 0.26674 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06583 -1.00319 -0.98079 1 1 S 1S 0.57489 -0.13886 -0.09920 0.05086 0.06382 2 1PX 0.13578 0.02085 0.06354 0.10850 -0.00645 3 1PY 0.07378 -0.00681 0.12800 -0.07544 0.11856 4 1PZ 0.20565 -0.10460 -0.20837 -0.14419 -0.06388 5 1D 0 0.05185 -0.02763 -0.05177 -0.03489 -0.00941 6 1D+1 -0.01473 0.00183 -0.00187 -0.00670 -0.00254 7 1D-1 -0.00293 0.00010 -0.01008 -0.00019 -0.01585 8 1D+2 -0.00665 0.00362 -0.00977 0.00604 -0.01815 9 1D-2 0.00048 0.00047 0.01510 -0.01484 0.01173 10 2 O 1S 0.47690 -0.21005 -0.35817 -0.24803 -0.06454 11 1PX 0.03159 0.00180 0.00811 0.01971 -0.00556 12 1PY -0.00274 0.00498 0.03227 -0.01373 0.02037 13 1PZ -0.27573 0.09663 0.13305 0.05799 0.00456 14 3 O 1S 0.31770 0.03104 0.63196 -0.07070 0.41984 15 1PX 0.04862 0.05269 0.17322 -0.04220 -0.06530 16 1PY -0.10237 0.02504 0.02518 -0.06975 -0.07056 17 1PZ 0.11095 -0.00209 0.09469 -0.03232 0.02648 18 4 C 1S 0.02332 0.33003 -0.15137 -0.27943 0.21816 19 1PX -0.01519 -0.11704 0.02938 0.05482 0.04729 20 1PY -0.00478 -0.05082 0.03495 -0.03727 -0.14180 21 1PZ -0.00272 -0.02393 0.00789 0.00546 -0.00562 22 5 C 1S 0.04278 0.35052 -0.06845 -0.31486 -0.17525 23 1PX -0.02222 -0.02264 -0.05805 -0.03073 0.18251 24 1PY -0.01752 -0.12443 0.04706 0.02036 -0.03976 25 1PZ -0.00426 -0.01579 -0.00583 -0.00340 0.02524 26 6 C 1S 0.13477 0.37698 0.08389 -0.08710 -0.40045 27 1PX -0.04686 0.08875 -0.12518 -0.08309 0.03692 28 1PY -0.02767 -0.06022 0.06365 -0.18456 -0.07269 29 1PZ -0.00420 0.00774 -0.01764 -0.03345 -0.00509 30 7 C 1S 0.15948 0.36006 -0.04328 0.37760 -0.14111 31 1PX -0.05297 0.10718 -0.06751 -0.08011 0.09554 32 1PY 0.01736 0.05704 0.05008 -0.14391 -0.13097 33 1PZ 0.00122 0.01811 -0.01156 -0.03326 0.00312 34 8 C 1S 0.05636 0.33991 -0.14655 0.22392 0.23065 35 1PX -0.02784 0.00075 -0.02543 -0.14499 0.14620 36 1PY 0.02135 0.12817 -0.03650 -0.00816 0.01163 37 1PZ -0.00119 0.01067 -0.00838 -0.02595 0.02451 38 9 C 1S 0.02549 0.32916 -0.16873 -0.08307 0.39495 39 1PX -0.01644 -0.10608 0.03764 -0.05665 -0.02484 40 1PY 0.00578 0.07175 -0.02726 -0.10690 0.01217 41 1PZ -0.00192 -0.01118 0.00359 -0.01929 -0.00331 42 10 H 1S 0.06374 0.05319 0.13146 -0.08094 -0.11102 43 11 H 1S 0.00438 0.09409 -0.04933 -0.11147 0.08984 44 12 H 1S 0.01292 0.10546 -0.00931 -0.13635 -0.09347 45 13 C 1S 0.15984 0.14889 0.36711 -0.17334 -0.25612 46 1PX -0.05355 0.05721 -0.13869 -0.00997 -0.20524 47 1PY -0.07905 -0.04146 -0.08328 -0.02404 -0.00150 48 1PZ -0.00717 -0.00312 -0.06332 -0.00162 -0.04571 49 14 C 1S 0.22075 0.08679 -0.01504 0.45341 -0.10453 50 1PX -0.04336 0.08734 0.00321 0.09113 -0.03329 51 1PY 0.07361 0.02218 0.02647 0.01805 -0.02466 52 1PZ 0.04478 -0.00092 -0.02278 0.00231 -0.01044 53 15 H 1S 0.01986 0.09968 -0.04914 0.11595 0.09272 54 16 H 1S 0.00508 0.09404 -0.05571 -0.03072 0.16653 55 17 H 1S 0.04354 0.05948 0.13821 -0.08629 -0.11711 56 18 H 1S 0.07417 0.03834 0.00239 0.19831 -0.03804 57 19 H 1S 0.08060 0.03206 -0.02513 0.19625 -0.03723 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86108 -0.81016 -0.78517 -0.70604 1 1 S 1S -0.23116 0.01715 0.36665 0.12661 -0.26997 2 1PX -0.10946 0.07920 0.05874 -0.00422 0.01588 3 1PY 0.01015 -0.18423 0.05593 -0.02317 -0.07843 4 1PZ 0.17813 -0.00174 -0.13373 -0.03989 -0.01461 5 1D 0 0.03624 -0.00862 -0.02631 -0.00559 0.00674 6 1D+1 0.01155 -0.00260 -0.00680 -0.00199 -0.00783 7 1D-1 0.01087 0.02523 -0.01422 -0.00083 -0.00017 8 1D+2 0.00789 0.02104 -0.01237 -0.00873 0.00272 9 1D-2 0.01017 -0.02358 0.00515 -0.00659 -0.01475 10 2 O 1S 0.29073 -0.06051 -0.34088 -0.09745 0.30243 11 1PX -0.02054 0.02327 0.01836 -0.00438 -0.00859 12 1PY 0.00573 -0.03951 0.01436 -0.01010 -0.03451 13 1PZ -0.00463 0.00243 -0.09486 -0.03718 0.17965 14 3 O 1S -0.05571 -0.26173 -0.17255 0.02041 0.22709 15 1PX 0.13407 0.17676 -0.12975 -0.05776 -0.00483 16 1PY 0.18876 0.14535 -0.27956 -0.01300 0.07402 17 1PZ 0.02182 0.01944 0.03759 0.00462 -0.16498 18 4 C 1S -0.30401 0.20392 -0.19995 -0.18958 -0.19937 19 1PX 0.04541 0.12798 0.01359 -0.14636 -0.07438 20 1PY -0.14221 -0.12144 -0.18577 0.18242 -0.14812 21 1PZ -0.00551 0.00975 -0.01324 -0.00668 -0.03110 22 5 C 1S -0.30931 -0.14321 -0.11100 0.32576 0.10956 23 1PX -0.13417 0.09436 -0.22511 -0.03827 -0.24277 24 1PY 0.01746 0.04458 -0.01656 0.17713 0.00782 25 1PZ -0.01979 0.02018 -0.03306 0.01074 -0.05329 26 6 C 1S 0.03937 -0.16126 0.23353 -0.15099 0.17309 27 1PX -0.12420 -0.18614 -0.04459 0.16049 0.14670 28 1PY -0.01205 0.16722 0.06151 0.30387 0.07641 29 1PZ -0.02028 -0.01271 0.01568 0.05684 -0.00954 30 7 C 1S 0.09526 -0.20256 -0.15158 -0.24701 -0.13560 31 1PX 0.15678 -0.17947 0.01734 0.10862 -0.12454 32 1PY -0.02400 -0.10231 0.20923 -0.26025 0.11074 33 1PZ 0.02592 -0.03973 0.03569 -0.00276 -0.04637 34 8 C 1S 0.35180 -0.09062 -0.01117 0.33026 -0.15383 35 1PX 0.04396 0.14612 0.23184 0.05528 0.21924 36 1PY 0.00384 -0.06533 0.01940 -0.17905 -0.00435 37 1PZ 0.00776 0.01798 0.04305 -0.00651 0.02355 38 9 C 1S 0.15417 0.27750 0.24146 -0.07825 0.20996 39 1PX -0.10784 0.12864 0.00816 -0.17039 0.08507 40 1PY -0.17455 0.04807 -0.11568 -0.22939 -0.11942 41 1PZ -0.03355 0.02522 -0.00833 -0.04833 -0.00197 42 10 H 1S 0.11729 0.17860 0.01143 0.06186 -0.18267 43 11 H 1S -0.14870 0.12888 -0.12963 -0.11678 -0.17515 44 12 H 1S -0.13636 -0.03100 -0.07233 0.25042 0.03920 45 13 C 1S 0.26715 0.36164 0.00274 0.05393 -0.19462 46 1PX -0.02463 0.00772 0.20658 0.02029 0.03706 47 1PY 0.02919 0.09682 -0.06652 0.12563 -0.10099 48 1PZ -0.01280 0.00915 0.09363 0.02363 -0.12242 49 14 C 1S -0.26767 0.31428 -0.13775 0.06767 0.23353 50 1PX 0.10368 -0.08410 -0.19904 -0.10283 -0.03272 51 1PY -0.01930 -0.06456 0.11166 -0.13227 -0.14145 52 1PZ 0.02040 -0.02003 0.01176 -0.01812 -0.11059 53 15 H 1S 0.15437 -0.00733 -0.02921 0.25347 -0.07623 54 16 H 1S 0.07439 0.17060 0.14998 -0.04163 0.18232 55 17 H 1S 0.12790 0.19481 -0.03877 0.07557 -0.08691 56 18 H 1S -0.13195 0.16034 -0.07213 0.05890 0.19157 57 19 H 1S -0.10374 0.16855 -0.11292 0.09993 0.15515 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57235 1 1 S 1S 0.13963 0.03125 -0.13685 0.06108 -0.05885 2 1PX 0.01708 0.12613 0.14355 -0.09180 0.02791 3 1PY -0.27239 -0.21307 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.98389 42 10 H 1S 0.00000 0.85289 43 11 H 1S 0.00000 0.00000 0.85082 44 12 H 1S 0.00000 0.00000 0.00000 0.85236 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.09746 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 0.82951 47 1PY 0.00000 0.99124 48 1PZ 0.00000 0.00000 1.10125 49 14 C 1S 0.00000 0.00000 0.00000 1.13369 50 1PX 0.00000 0.00000 0.00000 0.00000 1.11261 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PY 1.16918 52 1PZ 0.00000 1.19149 53 15 H 1S 0.00000 0.00000 0.84793 54 16 H 1S 0.00000 0.00000 0.00000 0.85440 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.84477 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 0.80516 57 19 H 1S 0.00000 0.80710 Gross orbital populations: 1 1 1 S 1S 1.83091 2 1PX 1.04354 3 1PY 0.76794 4 1PZ 0.78734 5 1D 0 0.08238 6 1D+1 0.10891 7 1D-1 0.10133 8 1D+2 0.02246 9 1D-2 0.03930 10 2 O 1S 1.88526 11 1PX 1.77373 12 1PY 1.70570 13 1PZ 1.32693 14 3 O 1S 1.86816 15 1PX 1.47899 16 1PY 1.52054 17 1PZ 1.70453 18 4 C 1S 1.10439 19 1PX 1.04547 20 1PY 0.99290 21 1PZ 1.01526 22 5 C 1S 1.10518 23 1PX 0.97016 24 1PY 1.06470 25 1PZ 1.00211 26 6 C 1S 1.10259 27 1PX 0.97857 28 1PY 0.98096 29 1PZ 1.03067 30 7 C 1S 1.07825 31 1PX 0.91969 32 1PY 0.93783 33 1PZ 0.96116 34 8 C 1S 1.10919 35 1PX 0.98328 36 1PY 1.07185 37 1PZ 1.03696 38 9 C 1S 1.10460 39 1PX 1.02899 40 1PY 1.00156 41 1PZ 0.98389 42 10 H 1S 0.85289 43 11 H 1S 0.85082 44 12 H 1S 0.85236 45 13 C 1S 1.09746 46 1PX 0.82951 47 1PY 0.99124 48 1PZ 1.10125 49 14 C 1S 1.13369 50 1PX 1.11261 51 1PY 1.16918 52 1PZ 1.19149 53 15 H 1S 0.84793 54 16 H 1S 0.85440 55 17 H 1S 0.84477 56 18 H 1S 0.80516 57 19 H 1S 0.80710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.784106 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.691610 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572217 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158018 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142154 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.092798 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 3.896925 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.201273 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.119032 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852889 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850818 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852358 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 4.019463 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606974 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847932 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854403 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844769 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805163 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.807099 Mulliken charges: 1 1 S 1.215894 2 O -0.691610 3 O -0.572217 4 C -0.158018 5 C -0.142154 6 C -0.092798 7 C 0.103075 8 C -0.201273 9 C -0.119032 10 H 0.147111 11 H 0.149182 12 H 0.147642 13 C -0.019463 14 C -0.606974 15 H 0.152068 16 H 0.145597 17 H 0.155231 18 H 0.194837 19 H 0.192901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.215894 2 O -0.691610 3 O -0.572217 4 C -0.008836 5 C 0.005488 6 C -0.092798 7 C 0.103075 8 C -0.049204 9 C 0.026565 13 C 0.282880 14 C -0.219236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4436 Y= -0.9258 Z= -2.6647 Tot= 3.1689 N-N= 3.431212521741D+02 E-N=-6.145733440892D+02 KE=-3.440771484703D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164594 -0.938722 2 O -1.103576 -1.089001 3 O -1.065825 -0.917319 4 O -1.003189 -0.996262 5 O -0.980789 -0.942766 6 O -0.920397 -0.884436 7 O -0.861079 -0.837737 8 O -0.810159 -0.726936 9 O -0.785174 -0.775383 10 O -0.706043 -0.673639 11 O -0.649439 -0.581840 12 O -0.616404 -0.549620 13 O -0.590199 -0.545365 14 O -0.587715 -0.554758 15 O -0.572355 -0.572004 16 O -0.545472 -0.494923 17 O -0.535347 -0.463314 18 O -0.526529 -0.505354 19 O -0.515155 -0.451700 20 O -0.487799 -0.437042 21 O -0.474592 -0.430449 22 O -0.468025 -0.415098 23 O -0.450905 -0.407509 24 O -0.445707 -0.378430 25 O -0.409663 -0.292047 26 O -0.396669 -0.290034 27 O -0.359016 -0.392935 28 O -0.348015 -0.387051 29 O -0.328899 -0.272186 30 V 0.004050 -0.286049 31 V 0.005497 -0.279957 32 V 0.010266 -0.112213 33 V 0.026752 -0.144384 34 V 0.049448 -0.127074 35 V 0.090077 -0.244025 36 V 0.111617 -0.130456 37 V 0.123302 -0.211519 38 V 0.137211 -0.203393 39 V 0.161655 -0.226181 40 V 0.170555 -0.208457 41 V 0.174437 -0.172405 42 V 0.178259 -0.223293 43 V 0.180075 -0.226113 44 V 0.185533 -0.201717 45 V 0.192960 -0.249394 46 V 0.200421 -0.249353 47 V 0.202213 -0.236884 48 V 0.206758 -0.196461 49 V 0.209258 -0.238057 50 V 0.210850 -0.180652 51 V 0.216931 -0.144747 52 V 0.220321 -0.229988 53 V 0.222539 -0.228573 54 V 0.226300 -0.190810 55 V 0.228729 -0.122986 56 V 0.233969 -0.106297 57 V 0.266744 -0.032238 Total kinetic energy from orbitals=-3.440771484703D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|GCW114|02-Feb-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Endo_product_01_opt_pm6||0,1|S,-0.9333305492,0.6294 954848,0.3693502746|O,-0.8332222686,0.2539861883,-1.04214023|O,-1.5702 224667,2.1863824151,0.5026696033|C,-6.221206003,0.9387975205,-0.386543 4623|C,-5.1489411208,1.8232449354,-0.4865342527|C,-3.8709707541,1.4617 225263,-0.0240922186|C,-3.673131583,0.1912591599,0.5418046255|C,-4.763 2298053,-0.6961974261,0.6367767556|C,-6.0259260534,-0.3276159206,0.177 3007879|H,-2.5172918063,2.5819949094,-1.2841825509|H,-7.2057186615,1.2 300412874,-0.7474119715|H,-5.3036822621,2.8063112797,-0.9308224857|C,- 2.7738076347,2.4758247195,-0.2074760697|C,-2.3577000197,-0.2616146916, 1.0765714822|H,-4.617125697,-1.6835344568,1.0719541899|H,-6.8593306851 ,-1.0239828419,0.254705751|H,-3.0558977622,3.4686928419,0.203807213|H, -2.3306732624,-0.1124085904,2.1757435942|H,-2.214402725,-1.3475351608, 0.908430964||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=3.0 79e-009|RMSF=1.404e-005|Dipole=-0.5970104,-0.0786589,1.0916886|PG=C01 [X(C8H8O2S1)]||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 16:35:24 2017. 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" ----------------------- Endo_product_01_opt_pm6 ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-0.9333305492,0.6294954848,0.3693502746 O,0,-0.8332222686,0.2539861883,-1.04214023 O,0,-1.5702224667,2.1863824151,0.5026696033 C,0,-6.221206003,0.9387975205,-0.3865434623 C,0,-5.1489411208,1.8232449354,-0.4865342527 C,0,-3.8709707541,1.4617225263,-0.0240922186 C,0,-3.673131583,0.1912591599,0.5418046255 C,0,-4.7632298053,-0.6961974261,0.6367767556 C,0,-6.0259260534,-0.3276159206,0.1773007879 H,0,-2.5172918063,2.5819949094,-1.2841825509 H,0,-7.2057186615,1.2300412874,-0.7474119715 H,0,-5.3036822621,2.8063112797,-0.9308224857 C,0,-2.7738076347,2.4758247195,-0.2074760697 C,0,-2.3577000197,-0.2616146916,1.0765714822 H,0,-4.617125697,-1.6835344568,1.0719541899 H,0,-6.8593306851,-1.0239828419,0.254705751 H,0,-3.0558977622,3.4686928419,0.203807213 H,0,-2.3306732624,-0.1124085904,2.1757435942 H,0,-2.214402725,-1.3475351608,0.908430964 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.464 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6874 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.8229 calculate D2E/DX2 analytically ! ! R4 R(3,13) 1.4271 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3936 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.3999 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.0883 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4048 calculate D2E/DX2 analytically ! ! R11 R(6,13) 1.5053 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4089 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.4904 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3933 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.1096 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.1082 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.794 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 107.583 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 97.2071 calculate D2E/DX2 analytically ! ! A4 A(1,3,13) 117.7835 calculate D2E/DX2 analytically ! ! A5 A(5,4,9) 119.7159 calculate D2E/DX2 analytically ! ! A6 A(5,4,11) 120.1619 calculate D2E/DX2 analytically ! ! A7 A(9,4,11) 120.122 calculate D2E/DX2 analytically ! ! A8 A(4,5,6) 120.8284 calculate D2E/DX2 analytically ! ! A9 A(4,5,12) 119.5044 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 119.6671 calculate D2E/DX2 analytically ! ! A11 A(5,6,7) 119.5331 calculate D2E/DX2 analytically ! ! A12 A(5,6,13) 116.6867 calculate D2E/DX2 analytically ! ! A13 A(7,6,13) 123.7596 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 119.2 calculate D2E/DX2 analytically ! ! A15 A(6,7,14) 122.9307 calculate D2E/DX2 analytically ! ! A16 A(8,7,14) 117.8591 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 120.8195 calculate D2E/DX2 analytically ! ! A18 A(7,8,15) 119.6241 calculate D2E/DX2 analytically ! ! A19 A(9,8,15) 119.5561 calculate D2E/DX2 analytically ! ! A20 A(4,9,8) 119.9028 calculate D2E/DX2 analytically ! ! A21 A(4,9,16) 120.0284 calculate D2E/DX2 analytically ! ! A22 A(8,9,16) 120.0687 calculate D2E/DX2 analytically ! ! A23 A(3,13,6) 114.674 calculate D2E/DX2 analytically ! ! A24 A(3,13,10) 107.8575 calculate D2E/DX2 analytically ! ! A25 A(3,13,17) 102.1902 calculate D2E/DX2 analytically ! ! A26 A(6,13,10) 110.5148 calculate D2E/DX2 analytically ! ! A27 A(6,13,17) 111.8312 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 109.3711 calculate D2E/DX2 analytically ! ! A29 A(1,14,7) 113.6958 calculate D2E/DX2 analytically ! ! A30 A(1,14,18) 107.4308 calculate D2E/DX2 analytically ! ! A31 A(1,14,19) 108.6097 calculate D2E/DX2 analytically ! ! A32 A(7,14,18) 109.6375 calculate D2E/DX2 analytically ! ! A33 A(7,14,19) 110.943 calculate D2E/DX2 analytically ! ! A34 A(18,14,19) 106.1962 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,13) 50.6413 calculate D2E/DX2 analytically ! ! D2 D(14,1,3,13) -61.0203 calculate D2E/DX2 analytically ! ! D3 D(2,1,14,7) -67.8553 calculate D2E/DX2 analytically ! ! D4 D(2,1,14,18) 170.6466 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,19) 56.1774 calculate D2E/DX2 analytically ! ! D6 D(3,1,14,7) 45.6065 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,18) -75.8917 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,19) 169.6392 calculate D2E/DX2 analytically ! ! D9 D(1,3,13,6) 48.6192 calculate D2E/DX2 analytically ! ! D10 D(1,3,13,10) -74.9667 calculate D2E/DX2 analytically ! ! D11 D(1,3,13,17) 169.8122 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) -0.1882 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,12) 179.6818 calculate D2E/DX2 analytically ! ! D14 D(11,4,5,6) 179.9661 calculate D2E/DX2 analytically ! ! D15 D(11,4,5,12) -0.164 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) 0.0968 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,16) -179.7827 calculate D2E/DX2 analytically ! ! D18 D(11,4,9,8) 179.9426 calculate D2E/DX2 analytically ! ! D19 D(11,4,9,16) 0.0631 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) 0.1973 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,13) 178.6073 calculate D2E/DX2 analytically ! ! D22 D(12,5,6,7) -179.6724 calculate D2E/DX2 analytically ! ! D23 D(12,5,6,13) -1.2624 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,8) -0.1144 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,14) -178.9287 calculate D2E/DX2 analytically ! ! D26 D(13,6,7,8) -178.4056 calculate D2E/DX2 analytically ! ! D27 D(13,6,7,14) 2.7801 calculate D2E/DX2 analytically ! ! D28 D(5,6,13,3) 168.1737 calculate D2E/DX2 analytically ! ! D29 D(5,6,13,10) -69.6714 calculate D2E/DX2 analytically ! ! D30 D(5,6,13,17) 52.4289 calculate D2E/DX2 analytically ! ! D31 D(7,6,13,3) -13.4903 calculate D2E/DX2 analytically ! ! D32 D(7,6,13,10) 108.6645 calculate D2E/DX2 analytically ! ! D33 D(7,6,13,17) -129.2352 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) 0.0259 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,15) 179.8503 calculate D2E/DX2 analytically ! ! D36 D(14,7,8,9) 178.9003 calculate D2E/DX2 analytically ! ! D37 D(14,7,8,15) -1.2754 calculate D2E/DX2 analytically ! ! D38 D(6,7,14,1) -23.1267 calculate D2E/DX2 analytically ! ! D39 D(6,7,14,18) 97.1341 calculate D2E/DX2 analytically ! ! D40 D(6,7,14,19) -145.8868 calculate D2E/DX2 analytically ! ! D41 D(8,7,14,1) 158.044 calculate D2E/DX2 analytically ! ! D42 D(8,7,14,18) -81.6951 calculate D2E/DX2 analytically ! ! D43 D(8,7,14,19) 35.2839 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,4) -0.0166 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,16) 179.8629 calculate D2E/DX2 analytically ! ! D46 D(15,8,9,4) -179.8411 calculate D2E/DX2 analytically ! ! D47 D(15,8,9,16) 0.0384 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 16 0 -0.933331 0.629495 0.369350 2 8 0 -0.833222 0.253986 -1.042140 3 8 0 -1.570222 2.186382 0.502670 4 6 0 -6.221206 0.938798 -0.386543 5 6 0 -5.148941 1.823245 -0.486534 6 6 0 -3.870971 1.461723 -0.024092 7 6 0 -3.673132 0.191259 0.541805 8 6 0 -4.763230 -0.696197 0.636777 9 6 0 -6.025926 -0.327616 0.177301 10 1 0 -2.517292 2.581995 -1.284183 11 1 0 -7.205719 1.230041 -0.747412 12 1 0 -5.303682 2.806311 -0.930822 13 6 0 -2.773808 2.475825 -0.207476 14 6 0 -2.357700 -0.261615 1.076571 15 1 0 -4.617126 -1.683534 1.071954 16 1 0 -6.859331 -1.023983 0.254706 17 1 0 -3.055898 3.468693 0.203807 18 1 0 -2.330673 -0.112409 2.175744 19 1 0 -2.214403 -1.347535 0.908431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.464013 0.000000 3 O 1.687395 2.581426 0.000000 4 C 5.350577 5.470753 4.896817 0.000000 5 C 4.464185 4.625657 3.730633 1.393556 0.000000 6 C 3.078495 3.423882 2.469019 2.434836 1.406328 7 C 2.779982 3.252369 2.899013 2.813064 2.428759 8 C 4.061663 4.377964 4.303783 2.417868 2.785353 9 C 5.185313 5.365582 5.126339 1.399949 2.415778 10 H 3.009212 2.883453 2.060653 4.150281 2.852634 11 H 6.399271 6.453546 5.851163 1.088262 2.156451 12 H 5.052618 5.148958 4.046966 2.150743 1.089842 13 C 2.670022 3.065796 1.427130 3.778766 2.478910 14 C 1.822928 2.660604 2.634801 4.302136 3.818503 15 H 4.406144 4.747769 4.958222 3.402486 3.874173 16 H 6.153423 6.295157 6.192140 2.161229 3.403171 17 H 3.548766 4.102074 1.985162 4.094882 2.750436 18 H 2.401259 3.568106 2.943111 4.775625 4.333256 19 H 2.416693 2.877022 3.614994 4.791529 4.539966 6 7 8 9 10 6 C 0.000000 7 C 1.404798 0.000000 8 C 2.426828 1.408869 0.000000 9 C 2.808224 2.436747 1.393331 0.000000 10 H 2.162241 3.222703 4.413714 4.786678 0.000000 11 H 3.420148 3.901323 3.404721 2.161782 4.908895 12 H 2.163964 3.415527 3.875180 3.401628 2.817650 13 C 1.505257 2.566991 3.838266 4.310871 1.111921 14 C 2.543883 1.490446 2.483718 3.777423 3.699290 15 H 3.413313 2.164956 1.088834 2.150265 5.306168 16 H 3.897019 3.422149 2.155704 1.088798 5.850176 17 H 2.178121 3.352132 4.522030 4.820138 1.813958 18 H 3.112826 2.136391 2.937101 4.206540 4.389274 19 H 3.392012 2.151788 2.644722 4.012792 4.510045 11 12 13 14 15 11 H 0.000000 12 H 2.477097 0.000000 13 C 4.635228 2.651927 0.000000 14 C 5.390291 4.703255 3.052130 0.000000 15 H 4.301143 4.963989 4.725995 2.669622 0.000000 16 H 2.490953 4.300776 5.399423 4.639111 2.475962 17 H 4.810134 2.603588 1.111088 3.894148 5.453124 18 H 5.840640 5.196967 3.546132 1.109582 2.985741 19 H 5.856531 5.493718 4.021973 1.108165 2.431607 16 17 18 19 16 H 0.000000 17 H 5.886665 0.000000 18 H 5.003008 4.151960 0.000000 19 H 4.701851 4.939702 1.773454 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 16 0 -2.201807 -0.385759 -0.059679 2 8 0 -2.225641 -0.318295 1.402585 3 8 0 -1.707411 1.098423 -0.692197 4 6 0 3.059597 0.528696 0.272094 5 6 0 1.917879 1.319812 0.159786 6 6 0 0.662756 0.741086 -0.100025 7 6 0 0.559213 -0.652487 -0.243866 8 6 0 1.719104 -1.443611 -0.126865 9 6 0 2.958312 -0.860216 0.128842 10 1 0 -0.744291 2.089825 0.836139 11 1 0 4.025539 0.988033 0.472793 12 1 0 1.999844 2.400218 0.277092 13 6 0 -0.512507 1.678932 -0.170743 14 6 0 -0.727457 -1.342797 -0.542834 15 1 0 1.646390 -2.524651 -0.234691 16 1 0 3.846487 -1.483494 0.219129 17 1 0 -0.330727 2.516588 -0.877711 18 1 0 -0.800949 -1.539029 -1.632451 19 1 0 -0.770354 -2.332855 -0.046878 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490282 0.7368811 0.6155687 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -4.160811629008 -0.728978940715 -0.112776033725 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 O2 Shell 2 SP 6 bf 10 - 13 -4.205851935090 -0.601489505351 2.650501688115 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 O3 Shell 3 SP 6 bf 14 - 17 -3.226540045158 2.075718479671 -1.308062638977 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 C4 Shell 4 SP 6 bf 18 - 21 5.781800339893 0.999090883071 0.514184037252 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 22 - 25 3.624266193143 2.494083461607 0.301952699038 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 26 - 29 1.252428132054 1.400449080582 -0.189020769585 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 C7 Shell 7 SP 6 bf 30 - 33 1.056760306264 -1.233022058600 -0.460840337113 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 3.248635884342 -2.728030290066 -0.239740788726 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 C9 Shell 9 SP 6 bf 38 - 41 5.590399478817 -1.625573123121 0.243475394509 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 H10 Shell 10 S 6 bf 42 - 42 -1.406506203770 3.949197212468 1.580073777912 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 H11 Shell 11 S 6 bf 43 - 43 7.607166611244 1.867111185816 0.893448462677 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 H12 Shell 12 S 6 bf 44 - 44 3.779156956223 4.535755226930 0.523628154711 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 C13 Shell 13 SP 6 bf 45 - 48 -0.968497799660 3.172720832698 -0.322657974238 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 49 - 52 -1.374694682390 -2.537518444904 -1.025807820777 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 53 - 53 3.111226335179 -4.770898977180 -0.443501892641 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 54 - 54 7.268806942392 -2.803397405549 0.414093022388 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 H17 Shell 17 S 6 bf 55 - 55 -0.624982551103 4.755662694705 -1.658632762765 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 H18 Shell 18 S 6 bf 56 - 56 -1.513574478788 -2.908342755844 -3.084884712428 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.455758820042 -4.408457972076 -0.088586545507 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1212521741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\Endo_product_01_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.780082433565E-01 A.U. after 2 cycles NFock= 1 Conv=0.48D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06583 -1.00319 -0.98079 Alpha occ. eigenvalues -- -0.92040 -0.86108 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47459 -0.46803 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34802 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01027 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23397 0.26674 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06583 -1.00319 -0.98079 1 1 S 1S 0.57489 -0.13886 -0.09920 0.05086 0.06382 2 1PX 0.13578 0.02085 0.06354 0.10850 -0.00645 3 1PY 0.07378 -0.00681 0.12800 -0.07544 0.11856 4 1PZ 0.20565 -0.10460 -0.20837 -0.14419 -0.06388 5 1D 0 0.05185 -0.02763 -0.05177 -0.03489 -0.00941 6 1D+1 -0.01473 0.00183 -0.00187 -0.00670 -0.00254 7 1D-1 -0.00293 0.00010 -0.01008 -0.00019 -0.01585 8 1D+2 -0.00665 0.00362 -0.00977 0.00604 -0.01815 9 1D-2 0.00048 0.00047 0.01510 -0.01484 0.01173 10 2 O 1S 0.47690 -0.21005 -0.35817 -0.24803 -0.06454 11 1PX 0.03159 0.00180 0.00811 0.01971 -0.00556 12 1PY -0.00274 0.00498 0.03227 -0.01373 0.02037 13 1PZ -0.27573 0.09663 0.13305 0.05799 0.00456 14 3 O 1S 0.31770 0.03104 0.63196 -0.07070 0.41984 15 1PX 0.04862 0.05269 0.17322 -0.04220 -0.06530 16 1PY -0.10237 0.02504 0.02518 -0.06975 -0.07056 17 1PZ 0.11095 -0.00209 0.09469 -0.03232 0.02648 18 4 C 1S 0.02332 0.33003 -0.15137 -0.27943 0.21816 19 1PX -0.01519 -0.11704 0.02938 0.05482 0.04729 20 1PY -0.00478 -0.05082 0.03495 -0.03727 -0.14180 21 1PZ -0.00272 -0.02393 0.00789 0.00546 -0.00562 22 5 C 1S 0.04278 0.35052 -0.06845 -0.31486 -0.17525 23 1PX -0.02222 -0.02264 -0.05805 -0.03073 0.18251 24 1PY -0.01752 -0.12443 0.04706 0.02036 -0.03976 25 1PZ -0.00426 -0.01579 -0.00583 -0.00340 0.02524 26 6 C 1S 0.13477 0.37698 0.08389 -0.08710 -0.40045 27 1PX -0.04686 0.08875 -0.12518 -0.08309 0.03692 28 1PY -0.02767 -0.06022 0.06365 -0.18456 -0.07269 29 1PZ -0.00420 0.00774 -0.01764 -0.03345 -0.00509 30 7 C 1S 0.15948 0.36006 -0.04328 0.37760 -0.14111 31 1PX -0.05297 0.10718 -0.06751 -0.08011 0.09554 32 1PY 0.01736 0.05704 0.05008 -0.14391 -0.13097 33 1PZ 0.00122 0.01811 -0.01156 -0.03326 0.00312 34 8 C 1S 0.05636 0.33991 -0.14655 0.22392 0.23065 35 1PX -0.02784 0.00075 -0.02543 -0.14499 0.14620 36 1PY 0.02135 0.12817 -0.03650 -0.00816 0.01163 37 1PZ -0.00119 0.01067 -0.00838 -0.02595 0.02451 38 9 C 1S 0.02549 0.32916 -0.16873 -0.08307 0.39495 39 1PX -0.01644 -0.10608 0.03764 -0.05665 -0.02484 40 1PY 0.00578 0.07175 -0.02726 -0.10690 0.01217 41 1PZ -0.00192 -0.01118 0.00359 -0.01929 -0.00331 42 10 H 1S 0.06374 0.05319 0.13146 -0.08094 -0.11102 43 11 H 1S 0.00438 0.09409 -0.04933 -0.11147 0.08984 44 12 H 1S 0.01292 0.10546 -0.00931 -0.13635 -0.09347 45 13 C 1S 0.15984 0.14889 0.36711 -0.17334 -0.25612 46 1PX -0.05355 0.05721 -0.13869 -0.00997 -0.20524 47 1PY -0.07905 -0.04146 -0.08328 -0.02404 -0.00150 48 1PZ -0.00717 -0.00312 -0.06332 -0.00162 -0.04571 49 14 C 1S 0.22075 0.08679 -0.01504 0.45341 -0.10453 50 1PX -0.04336 0.08734 0.00321 0.09113 -0.03329 51 1PY 0.07361 0.02218 0.02647 0.01805 -0.02466 52 1PZ 0.04478 -0.00092 -0.02278 0.00231 -0.01044 53 15 H 1S 0.01986 0.09968 -0.04914 0.11595 0.09272 54 16 H 1S 0.00508 0.09404 -0.05571 -0.03072 0.16653 55 17 H 1S 0.04354 0.05948 0.13821 -0.08629 -0.11711 56 18 H 1S 0.07417 0.03834 0.00239 0.19831 -0.03804 57 19 H 1S 0.08060 0.03206 -0.02513 0.19625 -0.03723 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86108 -0.81016 -0.78517 -0.70604 1 1 S 1S -0.23116 0.01715 0.36665 0.12661 -0.26997 2 1PX -0.10946 0.07920 0.05874 -0.00422 0.01588 3 1PY 0.01015 -0.18423 0.05593 -0.02317 -0.07843 4 1PZ 0.17813 -0.00174 -0.13373 -0.03989 -0.01461 5 1D 0 0.03624 -0.00862 -0.02631 -0.00559 0.00674 6 1D+1 0.01155 -0.00260 -0.00680 -0.00199 -0.00783 7 1D-1 0.01087 0.02523 -0.01422 -0.00083 -0.00017 8 1D+2 0.00789 0.02104 -0.01237 -0.00873 0.00272 9 1D-2 0.01017 -0.02358 0.00515 -0.00659 -0.01475 10 2 O 1S 0.29073 -0.06051 -0.34088 -0.09745 0.30243 11 1PX -0.02054 0.02327 0.01836 -0.00438 -0.00859 12 1PY 0.00573 -0.03951 0.01436 -0.01010 -0.03451 13 1PZ -0.00463 0.00243 -0.09486 -0.03718 0.17965 14 3 O 1S -0.05571 -0.26173 -0.17255 0.02041 0.22709 15 1PX 0.13407 0.17676 -0.12975 -0.05776 -0.00483 16 1PY 0.18876 0.14535 -0.27956 -0.01300 0.07402 17 1PZ 0.02182 0.01944 0.03759 0.00462 -0.16498 18 4 C 1S -0.30401 0.20392 -0.19995 -0.18958 -0.19937 19 1PX 0.04541 0.12798 0.01359 -0.14636 -0.07438 20 1PY -0.14221 -0.12144 -0.18577 0.18242 -0.14812 21 1PZ -0.00551 0.00975 -0.01324 -0.00668 -0.03110 22 5 C 1S -0.30931 -0.14321 -0.11100 0.32576 0.10956 23 1PX -0.13417 0.09436 -0.22511 -0.03827 -0.24277 24 1PY 0.01746 0.04458 -0.01656 0.17713 0.00782 25 1PZ -0.01979 0.02018 -0.03306 0.01074 -0.05329 26 6 C 1S 0.03937 -0.16126 0.23353 -0.15099 0.17309 27 1PX -0.12420 -0.18614 -0.04459 0.16049 0.14670 28 1PY -0.01205 0.16722 0.06151 0.30387 0.07641 29 1PZ -0.02028 -0.01271 0.01568 0.05684 -0.00954 30 7 C 1S 0.09526 -0.20256 -0.15158 -0.24701 -0.13560 31 1PX 0.15678 -0.17947 0.01734 0.10862 -0.12454 32 1PY -0.02400 -0.10231 0.20923 -0.26025 0.11074 33 1PZ 0.02592 -0.03973 0.03569 -0.00276 -0.04637 34 8 C 1S 0.35180 -0.09062 -0.01117 0.33026 -0.15383 35 1PX 0.04396 0.14612 0.23184 0.05528 0.21924 36 1PY 0.00384 -0.06533 0.01940 -0.17905 -0.00435 37 1PZ 0.00776 0.01798 0.04305 -0.00651 0.02355 38 9 C 1S 0.15417 0.27750 0.24146 -0.07825 0.20996 39 1PX -0.10784 0.12864 0.00816 -0.17039 0.08507 40 1PY -0.17455 0.04807 -0.11568 -0.22939 -0.11942 41 1PZ -0.03355 0.02522 -0.00833 -0.04833 -0.00197 42 10 H 1S 0.11729 0.17860 0.01143 0.06186 -0.18267 43 11 H 1S -0.14870 0.12888 -0.12963 -0.11678 -0.17515 44 12 H 1S -0.13636 -0.03100 -0.07233 0.25042 0.03920 45 13 C 1S 0.26715 0.36164 0.00274 0.05393 -0.19462 46 1PX -0.02463 0.00772 0.20658 0.02029 0.03706 47 1PY 0.02919 0.09682 -0.06652 0.12563 -0.10099 48 1PZ -0.01280 0.00915 0.09363 0.02363 -0.12242 49 14 C 1S -0.26767 0.31428 -0.13775 0.06767 0.23353 50 1PX 0.10368 -0.08410 -0.19904 -0.10283 -0.03272 51 1PY -0.01930 -0.06456 0.11166 -0.13227 -0.14145 52 1PZ 0.02040 -0.02003 0.01176 -0.01812 -0.11059 53 15 H 1S 0.15437 -0.00733 -0.02921 0.25347 -0.07623 54 16 H 1S 0.07439 0.17060 0.14998 -0.04163 0.18232 55 17 H 1S 0.12790 0.19481 -0.03877 0.07557 -0.08691 56 18 H 1S -0.13195 0.16034 -0.07213 0.05890 0.19157 57 19 H 1S -0.10374 0.16855 -0.11292 0.09993 0.15515 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57235 1 1 S 1S 0.13963 0.03125 -0.13685 0.06108 -0.05885 2 1PX 0.01708 0.12613 0.14355 -0.09180 0.02791 3 1PY -0.27239 -0.21307 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.98389 42 10 H 1S 0.00000 0.85289 43 11 H 1S 0.00000 0.00000 0.85082 44 12 H 1S 0.00000 0.00000 0.00000 0.85236 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.09746 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 0.82951 47 1PY 0.00000 0.99124 48 1PZ 0.00000 0.00000 1.10125 49 14 C 1S 0.00000 0.00000 0.00000 1.13369 50 1PX 0.00000 0.00000 0.00000 0.00000 1.11261 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PY 1.16918 52 1PZ 0.00000 1.19149 53 15 H 1S 0.00000 0.00000 0.84793 54 16 H 1S 0.00000 0.00000 0.00000 0.85440 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.84477 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 0.80516 57 19 H 1S 0.00000 0.80710 Gross orbital populations: 1 1 1 S 1S 1.83091 2 1PX 1.04354 3 1PY 0.76794 4 1PZ 0.78734 5 1D 0 0.08238 6 1D+1 0.10891 7 1D-1 0.10133 8 1D+2 0.02246 9 1D-2 0.03930 10 2 O 1S 1.88526 11 1PX 1.77373 12 1PY 1.70570 13 1PZ 1.32693 14 3 O 1S 1.86816 15 1PX 1.47899 16 1PY 1.52054 17 1PZ 1.70453 18 4 C 1S 1.10439 19 1PX 1.04547 20 1PY 0.99290 21 1PZ 1.01526 22 5 C 1S 1.10518 23 1PX 0.97016 24 1PY 1.06470 25 1PZ 1.00211 26 6 C 1S 1.10259 27 1PX 0.97857 28 1PY 0.98096 29 1PZ 1.03067 30 7 C 1S 1.07825 31 1PX 0.91969 32 1PY 0.93783 33 1PZ 0.96116 34 8 C 1S 1.10919 35 1PX 0.98328 36 1PY 1.07185 37 1PZ 1.03696 38 9 C 1S 1.10460 39 1PX 1.02899 40 1PY 1.00156 41 1PZ 0.98389 42 10 H 1S 0.85289 43 11 H 1S 0.85082 44 12 H 1S 0.85236 45 13 C 1S 1.09746 46 1PX 0.82951 47 1PY 0.99124 48 1PZ 1.10125 49 14 C 1S 1.13369 50 1PX 1.11261 51 1PY 1.16918 52 1PZ 1.19149 53 15 H 1S 0.84793 54 16 H 1S 0.85440 55 17 H 1S 0.84477 56 18 H 1S 0.80516 57 19 H 1S 0.80710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.784106 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.691610 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572217 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158018 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142154 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.092798 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 3.896925 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.201273 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.119032 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852889 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850818 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852358 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 4.019463 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606974 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847932 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854403 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844769 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805163 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.807099 Mulliken charges: 1 1 S 1.215894 2 O -0.691610 3 O -0.572217 4 C -0.158018 5 C -0.142154 6 C -0.092798 7 C 0.103075 8 C -0.201273 9 C -0.119032 10 H 0.147111 11 H 0.149182 12 H 0.147642 13 C -0.019463 14 C -0.606974 15 H 0.152068 16 H 0.145597 17 H 0.155231 18 H 0.194837 19 H 0.192901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.215894 2 O -0.691610 3 O -0.572217 4 C -0.008836 5 C 0.005488 6 C -0.092798 7 C 0.103075 8 C -0.049204 9 C 0.026565 13 C 0.282880 14 C -0.219236 APT charges: 1 1 S 1.564367 2 O -0.775224 3 O -0.781084 4 C -0.241852 5 C -0.124406 6 C -0.109824 7 C 0.192395 8 C -0.242750 9 C -0.133474 10 H 0.113391 11 H 0.188376 12 H 0.170479 13 C 0.083869 14 C -0.813867 15 H 0.178509 16 H 0.180704 17 H 0.131749 18 H 0.200792 19 H 0.217868 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.564367 2 O -0.775224 3 O -0.781084 4 C -0.053476 5 C 0.046073 6 C -0.109824 7 C 0.192395 8 C -0.064241 9 C 0.047230 13 C 0.329008 14 C -0.395207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4436 Y= -0.9258 Z= -2.6647 Tot= 3.1689 N-N= 3.431212521741D+02 E-N=-6.145733440936D+02 KE=-3.440771484630D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164594 -0.938722 2 O -1.103576 -1.089001 3 O -1.065825 -0.917319 4 O -1.003189 -0.996262 5 O -0.980789 -0.942766 6 O -0.920397 -0.884436 7 O -0.861079 -0.837737 8 O -0.810159 -0.726936 9 O -0.785174 -0.775383 10 O -0.706043 -0.673639 11 O -0.649439 -0.581840 12 O -0.616404 -0.549620 13 O -0.590199 -0.545365 14 O -0.587715 -0.554758 15 O -0.572355 -0.572004 16 O -0.545472 -0.494923 17 O -0.535347 -0.463314 18 O -0.526529 -0.505354 19 O -0.515155 -0.451700 20 O -0.487799 -0.437042 21 O -0.474592 -0.430449 22 O -0.468025 -0.415098 23 O -0.450905 -0.407509 24 O -0.445707 -0.378430 25 O -0.409663 -0.292047 26 O -0.396669 -0.290034 27 O -0.359016 -0.392935 28 O -0.348015 -0.387051 29 O -0.328899 -0.272186 30 V 0.004050 -0.286049 31 V 0.005497 -0.279957 32 V 0.010266 -0.112213 33 V 0.026752 -0.144384 34 V 0.049448 -0.127074 35 V 0.090077 -0.244025 36 V 0.111617 -0.130456 37 V 0.123302 -0.211519 38 V 0.137211 -0.203393 39 V 0.161655 -0.226181 40 V 0.170555 -0.208457 41 V 0.174437 -0.172405 42 V 0.178259 -0.223293 43 V 0.180075 -0.226113 44 V 0.185533 -0.201717 45 V 0.192960 -0.249394 46 V 0.200421 -0.249353 47 V 0.202213 -0.236884 48 V 0.206758 -0.196461 49 V 0.209258 -0.238057 50 V 0.210850 -0.180652 51 V 0.216931 -0.144747 52 V 0.220321 -0.229988 53 V 0.222539 -0.228573 54 V 0.226300 -0.190810 55 V 0.228729 -0.122986 56 V 0.233969 -0.106297 57 V 0.266744 -0.032238 Total kinetic energy from orbitals=-3.440771484630D+01 Exact polarizability: 119.853 -0.601 102.524 1.166 0.683 50.087 Approx polarizability: 87.929 0.835 93.844 2.982 0.617 44.290 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.4655 -0.1264 -0.0878 1.2137 1.2835 2.0854 Low frequencies --- 27.9416 97.2809 141.3879 Diagonal vibrational polarizability: 184.4802312 48.7864306 58.8215273 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 -- 27.9414 97.2808 141.3879 Red. masses -- 4.1170 5.3576 2.9726 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7037 9.0577 11.4157 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.00 0.08 0.01 -0.02 0.03 0.01 -0.02 -0.03 2 8 0.25 -0.06 0.08 0.14 0.29 0.03 0.18 0.11 -0.03 3 8 -0.08 0.01 0.02 0.03 -0.10 -0.19 0.02 -0.01 -0.06 4 6 -0.06 -0.03 0.14 -0.06 0.00 0.14 -0.02 0.01 -0.09 5 6 -0.04 -0.01 0.03 -0.09 -0.03 0.24 -0.02 0.01 -0.09 6 6 -0.02 0.01 -0.09 -0.05 -0.04 0.08 -0.03 -0.01 0.02 7 6 -0.03 0.01 -0.09 -0.01 -0.03 -0.05 -0.03 -0.01 0.03 8 6 -0.05 -0.01 0.02 0.04 0.01 -0.22 -0.04 -0.02 0.11 9 6 -0.07 -0.03 0.13 0.01 0.02 -0.14 -0.04 0.00 0.07 10 1 0.09 0.24 -0.26 -0.20 -0.10 -0.02 -0.17 -0.39 0.34 11 1 -0.07 -0.04 0.22 -0.09 0.00 0.27 0.00 0.02 -0.19 12 1 -0.03 -0.01 0.03 -0.14 -0.05 0.42 -0.01 0.02 -0.18 13 6 0.00 0.04 -0.19 -0.06 -0.05 -0.01 -0.08 -0.05 0.22 14 6 -0.02 0.06 -0.21 -0.01 -0.07 0.06 -0.01 0.01 -0.11 15 1 -0.06 -0.01 0.02 0.09 0.02 -0.41 -0.05 -0.03 0.21 16 1 -0.09 -0.04 0.22 0.05 0.05 -0.29 -0.05 -0.01 0.14 17 1 -0.01 -0.11 -0.37 0.00 -0.03 0.04 -0.10 0.19 0.50 18 1 -0.07 0.31 -0.25 -0.07 -0.17 0.08 0.04 0.16 -0.14 19 1 -0.01 -0.05 -0.43 0.02 -0.02 0.16 -0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.5329 254.8537 294.4353 Red. masses -- 3.1011 3.3824 7.3297 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3644 3.3181 19.5663 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 2 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 3 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 4 6 0.02 0.01 -0.15 -0.06 0.01 0.01 -0.02 0.07 -0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 7 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 8 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 9 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 10 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 11 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 12 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 13 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 14 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 15 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 16 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 17 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.09 -0.23 -0.21 18 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 19 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 7 8 9 A A A Frequencies -- 338.9857 393.0248 410.0917 Red. masses -- 5.8892 9.0096 2.4848 Frc consts -- 0.3987 0.8200 0.2462 IR Inten -- 20.3665 26.3007 12.1406 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.19 0.06 0.31 -0.01 0.07 0.01 0.00 -0.01 2 8 -0.02 -0.16 0.08 -0.22 0.02 0.04 0.01 0.00 -0.01 3 8 0.10 0.02 -0.16 0.25 0.01 0.01 0.02 0.00 0.00 4 6 -0.02 0.14 0.01 -0.20 0.05 -0.11 -0.03 0.00 0.03 5 6 -0.11 -0.02 -0.02 -0.20 0.03 0.02 0.00 0.01 -0.15 6 6 -0.01 -0.21 -0.03 -0.12 -0.04 0.00 -0.05 -0.03 0.20 7 6 0.03 -0.22 -0.02 -0.09 -0.05 -0.13 -0.03 -0.03 0.18 8 6 0.15 -0.05 0.01 -0.13 -0.05 0.00 0.02 0.00 -0.16 9 6 0.09 0.14 0.02 -0.19 0.04 0.02 -0.02 0.00 0.06 10 1 0.04 -0.26 0.07 0.09 0.24 0.01 -0.05 0.26 -0.12 11 1 -0.08 0.26 0.02 -0.18 0.07 -0.24 -0.03 0.01 0.05 12 1 -0.28 -0.01 -0.05 -0.25 0.03 0.10 0.06 0.05 -0.54 13 6 0.07 -0.13 0.01 0.09 0.17 0.05 0.01 0.02 0.00 14 6 -0.10 0.00 -0.05 0.02 -0.20 -0.10 0.00 0.00 0.00 15 1 0.32 -0.06 0.03 -0.10 -0.06 0.08 0.09 0.04 -0.55 16 1 0.16 0.24 0.04 -0.17 0.08 0.13 -0.02 0.00 0.12 17 1 0.20 -0.02 0.18 0.16 0.14 0.03 0.12 -0.14 -0.17 18 1 -0.18 0.19 -0.08 -0.12 -0.14 -0.10 0.11 0.19 -0.05 19 1 -0.26 -0.04 -0.18 0.07 -0.24 -0.19 -0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0631 454.8259 568.7202 Red. masses -- 6.2493 2.7004 6.2553 Frc consts -- 0.7034 0.3291 1.1920 IR Inten -- 21.7042 1.4262 1.5885 Atom AN X Y Z X Y Z X Y Z 1 16 0.16 0.06 0.04 0.00 -0.02 -0.01 -0.01 0.01 -0.03 2 8 -0.09 -0.07 0.04 0.01 0.01 -0.02 0.03 0.00 -0.03 3 8 -0.22 0.13 -0.17 0.07 -0.01 0.05 0.01 -0.06 0.06 4 6 -0.10 -0.14 0.07 -0.05 0.02 0.19 -0.25 0.03 -0.08 5 6 -0.07 -0.07 -0.06 0.01 0.04 -0.09 -0.04 0.29 0.06 6 6 -0.11 0.05 -0.06 0.04 0.00 -0.12 0.14 -0.01 -0.03 7 6 0.14 0.02 0.12 -0.06 -0.02 0.12 0.18 0.00 0.05 8 6 0.08 -0.10 0.03 -0.06 -0.01 0.08 -0.03 -0.31 -0.07 9 6 0.11 -0.14 -0.08 -0.02 0.05 -0.19 -0.22 -0.02 0.00 10 1 -0.28 -0.24 0.08 0.14 -0.09 0.07 0.14 -0.18 0.01 11 1 -0.15 -0.09 0.24 -0.10 -0.04 0.56 -0.14 -0.14 -0.14 12 1 0.05 -0.07 -0.13 0.00 0.06 -0.23 -0.06 0.26 0.17 13 6 -0.21 0.03 -0.02 0.06 0.01 0.00 0.08 -0.16 -0.02 14 6 0.16 0.11 0.05 -0.03 -0.03 0.00 0.10 0.21 0.10 15 1 -0.02 -0.09 0.02 -0.04 -0.02 0.19 -0.05 -0.28 -0.11 16 1 0.17 -0.06 -0.25 0.04 0.08 -0.57 -0.09 0.17 0.13 17 1 -0.16 0.22 0.25 -0.02 0.08 0.07 0.02 -0.15 -0.03 18 1 0.19 0.27 0.01 0.06 0.13 -0.04 0.16 0.22 0.09 19 1 0.08 0.04 -0.09 -0.07 -0.10 -0.16 0.06 0.21 0.12 13 14 15 A A A Frequencies -- 613.8546 639.2250 663.1582 Red. masses -- 6.2050 3.4229 5.8215 Frc consts -- 1.3776 0.8241 1.5084 IR Inten -- 36.0212 26.2935 68.2092 Atom AN X Y Z X Y Z X Y Z 1 16 -0.13 0.02 -0.02 0.05 0.10 -0.01 0.09 0.18 -0.05 2 8 0.05 0.02 -0.02 -0.02 0.01 0.00 0.00 0.01 -0.05 3 8 0.21 -0.17 0.10 -0.07 -0.14 0.04 -0.03 -0.32 0.17 4 6 -0.19 -0.10 -0.02 0.01 0.00 0.08 0.05 -0.02 -0.05 5 6 -0.18 -0.07 -0.07 0.06 0.05 -0.07 -0.02 -0.07 0.05 6 6 -0.17 0.06 -0.02 0.00 -0.02 0.22 -0.01 0.04 -0.19 7 6 0.14 0.03 -0.09 0.03 0.03 -0.19 -0.08 0.00 0.19 8 6 0.15 -0.04 0.05 -0.03 -0.01 0.08 -0.02 0.10 -0.06 9 6 0.20 -0.12 -0.01 -0.02 0.01 -0.08 0.02 0.00 0.06 10 1 -0.03 0.48 -0.05 -0.19 0.14 -0.10 -0.03 -0.23 0.06 11 1 -0.30 0.09 0.10 0.02 -0.06 0.20 0.04 0.04 -0.13 12 1 -0.07 -0.08 -0.04 0.10 0.07 -0.39 -0.05 -0.09 0.32 13 6 -0.03 0.24 0.07 -0.06 -0.12 0.04 -0.08 -0.08 -0.03 14 6 0.08 0.08 0.01 0.03 0.00 -0.10 -0.01 -0.03 0.02 15 1 0.02 -0.05 0.24 -0.09 -0.04 0.36 0.01 0.12 -0.34 16 1 0.28 0.02 0.01 0.00 0.01 -0.22 -0.05 -0.09 0.12 17 1 -0.13 0.07 -0.18 0.00 -0.32 -0.19 -0.46 -0.01 -0.02 18 1 0.05 0.06 0.02 -0.11 -0.34 0.00 0.12 0.21 -0.04 19 1 0.12 0.12 0.07 0.06 0.15 0.23 -0.17 -0.10 -0.20 16 17 18 A A A Frequencies -- 746.9625 792.7549 828.0791 Red. masses -- 4.9329 1.2670 4.6028 Frc consts -- 1.6216 0.4691 1.8596 IR Inten -- 22.7710 47.7835 13.0702 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 0.08 0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 2 8 -0.02 0.01 0.06 0.00 0.00 0.01 -0.01 0.00 0.01 3 8 -0.03 0.03 -0.02 0.01 0.00 0.01 0.02 0.06 0.00 4 6 -0.06 -0.03 -0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 5 6 0.06 0.16 0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 0.06 0.08 -0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 7 6 0.03 0.01 0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 8 6 0.03 -0.05 0.01 0.00 0.02 0.05 0.02 0.28 0.01 9 6 0.00 -0.06 0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 10 1 -0.02 -0.06 0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 11 1 0.03 -0.13 -0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 12 1 0.17 0.15 -0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 13 6 -0.01 0.06 -0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 14 6 0.21 -0.38 -0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 15 1 0.03 -0.03 -0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 16 1 0.07 0.02 -0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 17 1 -0.11 0.15 0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 18 1 0.31 -0.39 -0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 19 1 0.22 -0.32 -0.15 -0.01 0.15 0.17 0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8598 873.4637 897.5126 Red. masses -- 1.9677 2.7183 1.4064 Frc consts -- 0.8472 1.2219 0.6675 IR Inten -- 41.3279 16.6355 10.1607 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.01 0.04 -0.03 0.00 0.00 0.01 0.00 2 8 0.02 -0.01 -0.05 -0.01 0.00 0.01 0.01 0.00 -0.02 3 8 -0.03 0.00 0.00 -0.02 -0.03 0.00 0.00 0.01 -0.02 4 6 -0.05 -0.04 0.04 -0.01 -0.02 -0.04 0.00 0.00 -0.03 5 6 0.02 0.10 0.05 0.06 0.15 -0.02 0.02 0.01 -0.09 6 6 0.04 0.03 0.02 0.06 0.05 0.01 0.00 0.00 0.00 7 6 0.00 -0.02 -0.09 -0.02 -0.09 0.05 0.01 0.01 -0.05 8 6 0.03 0.01 -0.02 0.06 -0.09 0.04 -0.02 0.01 0.09 9 6 0.06 -0.04 0.02 0.10 -0.03 0.01 -0.02 -0.01 0.06 10 1 -0.04 0.00 0.00 -0.12 0.08 -0.01 -0.04 0.19 -0.05 11 1 0.03 -0.03 -0.32 -0.03 -0.08 0.26 -0.03 -0.02 0.18 12 1 0.16 0.12 -0.26 0.11 0.10 0.31 -0.09 -0.05 0.53 13 6 -0.02 0.02 -0.01 -0.06 0.11 0.00 -0.01 -0.03 0.06 14 6 -0.10 -0.10 0.15 -0.22 0.03 -0.11 0.02 -0.02 0.05 15 1 0.00 -0.02 0.20 0.19 -0.07 -0.25 0.06 0.06 -0.51 16 1 0.10 0.01 -0.11 0.16 0.07 0.06 0.05 0.02 -0.43 17 1 -0.05 0.04 0.01 -0.16 0.12 0.01 0.11 -0.19 -0.12 18 1 -0.38 0.47 0.03 -0.22 -0.38 -0.02 -0.12 0.18 0.01 19 1 -0.02 -0.33 -0.40 -0.43 0.16 0.22 0.12 -0.10 -0.11 22 23 24 A A A Frequencies -- 943.8657 971.1779 984.4320 Red. masses -- 1.6089 1.7347 1.7163 Frc consts -- 0.8445 0.9640 0.9800 IR Inten -- 2.2899 8.7400 0.4725 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 3 8 0.00 -0.01 0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 4 6 0.02 0.01 -0.09 0.00 0.00 0.00 0.02 0.01 -0.15 5 6 -0.02 -0.02 0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 6 6 -0.02 -0.01 0.08 -0.02 -0.01 0.12 0.01 0.00 -0.06 7 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 8 6 -0.02 -0.01 0.10 0.01 0.01 -0.09 0.01 0.01 -0.07 9 6 0.00 0.01 -0.04 -0.02 0.00 0.10 -0.02 -0.01 0.13 10 1 0.05 -0.35 0.08 0.01 -0.38 0.08 0.01 0.14 -0.03 11 1 -0.09 -0.03 0.50 -0.02 0.02 0.01 -0.09 -0.06 0.58 12 1 0.03 0.01 -0.29 -0.08 -0.05 0.43 0.08 0.05 -0.43 13 6 0.04 0.03 -0.11 0.05 0.04 -0.13 -0.02 -0.01 0.05 14 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.08 0.04 -0.47 -0.06 -0.04 0.41 -0.04 -0.02 0.25 16 1 -0.04 -0.01 0.19 0.08 0.05 -0.47 0.09 0.04 -0.52 17 1 -0.12 0.29 0.22 -0.10 0.33 0.25 0.03 -0.12 -0.09 18 1 -0.17 0.10 0.02 0.04 -0.01 0.00 0.06 -0.02 -0.01 19 1 0.15 -0.04 -0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0346 1070.2288 1092.8906 Red. masses -- 2.3487 5.3050 1.7030 Frc consts -- 1.5491 3.5800 1.1984 IR Inten -- 95.6082 124.2591 39.8219 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 -0.08 2 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 0.13 3 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 4 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 -0.05 0.00 5 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 -0.05 -0.02 -0.01 6 6 -0.05 -0.05 -0.03 0.12 0.16 0.02 0.03 0.05 0.00 7 6 -0.06 0.07 0.09 0.11 -0.17 0.03 0.02 -0.04 0.07 8 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 -0.04 0.00 -0.03 9 6 -0.02 -0.07 0.00 0.05 0.18 0.02 0.01 0.05 0.01 10 1 0.03 0.01 0.01 -0.06 0.06 -0.06 0.02 0.01 0.00 11 1 0.07 -0.09 0.00 -0.17 0.25 0.00 -0.07 0.11 0.00 12 1 -0.15 0.01 0.01 0.40 -0.05 0.06 0.13 -0.04 0.03 13 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 0.01 -0.01 0.01 14 6 0.00 0.01 -0.06 0.06 0.00 -0.03 0.01 0.01 -0.03 15 1 -0.13 -0.04 0.10 0.38 0.00 0.10 0.16 -0.03 0.10 16 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 -0.05 -0.03 0.00 17 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 -0.07 -0.04 -0.05 18 1 -0.66 -0.13 0.05 -0.14 -0.10 0.02 -0.71 -0.06 0.04 19 1 0.58 0.05 0.08 -0.17 0.09 0.13 0.59 -0.01 0.02 28 29 30 A A A Frequencies -- 1114.5770 1151.5028 1155.3892 Red. masses -- 5.7645 1.2211 1.3541 Frc consts -- 4.2192 0.9540 1.0651 IR Inten -- 37.1008 4.8540 4.0743 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 8 0.28 0.18 0.09 -0.01 0.00 -0.05 -0.01 -0.01 0.01 4 6 0.09 0.05 0.02 0.01 0.00 0.00 0.08 0.05 0.02 5 6 0.01 0.00 -0.01 -0.01 0.05 0.00 -0.04 0.05 0.00 6 6 -0.10 0.10 0.04 0.01 -0.06 0.03 0.03 0.00 -0.01 7 6 0.05 0.09 0.00 -0.01 -0.04 -0.01 0.02 0.00 0.01 8 6 0.02 -0.11 -0.01 0.00 0.04 0.00 -0.05 -0.05 -0.01 9 6 0.02 -0.03 0.00 0.01 -0.03 0.00 0.07 -0.06 0.01 10 1 0.26 -0.10 0.00 0.59 0.07 0.14 -0.19 -0.01 -0.04 11 1 0.07 0.07 0.02 0.08 -0.15 0.00 -0.16 0.52 0.02 12 1 -0.07 0.01 0.03 -0.28 0.07 -0.01 -0.39 0.09 -0.06 13 6 -0.33 -0.26 -0.15 0.00 0.04 0.03 0.02 0.02 0.00 14 6 -0.09 -0.05 0.00 0.04 0.01 0.00 0.00 -0.01 -0.01 15 1 -0.24 -0.07 -0.05 0.03 0.03 0.02 -0.48 -0.02 -0.08 16 1 0.08 0.05 0.02 -0.18 -0.30 -0.06 -0.17 -0.40 -0.06 17 1 -0.61 -0.10 -0.18 -0.58 0.00 -0.17 0.16 0.01 0.04 18 1 0.05 -0.05 -0.01 -0.04 0.06 0.00 -0.09 0.01 0.00 19 1 -0.03 -0.10 -0.12 -0.01 0.05 0.07 -0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1162.4906 1204.4440 1234.9901 Red. masses -- 1.3678 1.1579 1.1518 Frc consts -- 1.0890 0.9897 1.0350 IR Inten -- 22.2110 39.4180 44.0866 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.00 2 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 3 8 -0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 5 6 0.01 -0.07 -0.01 0.00 0.01 0.00 0.05 0.01 0.01 6 6 0.02 0.06 0.03 0.02 -0.01 0.00 -0.01 -0.03 0.00 7 6 0.00 0.06 0.00 -0.03 0.00 -0.02 -0.06 0.01 -0.01 8 6 -0.02 -0.06 -0.01 -0.01 -0.02 0.00 0.02 -0.02 0.00 9 6 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.03 0.00 10 1 0.42 0.00 0.11 0.02 -0.01 0.01 0.04 0.08 -0.03 11 1 -0.24 0.48 0.01 -0.07 0.15 0.00 -0.19 0.39 0.00 12 1 0.26 -0.09 0.05 -0.05 0.01 -0.01 0.28 -0.01 0.04 13 6 0.07 -0.01 0.04 -0.01 0.01 0.00 -0.02 -0.01 -0.01 14 6 -0.03 -0.02 0.00 -0.07 0.07 0.04 -0.04 -0.04 -0.02 15 1 -0.27 -0.03 -0.05 0.27 -0.04 0.02 0.35 -0.05 0.05 16 1 0.26 0.38 0.08 -0.06 -0.12 -0.02 -0.14 -0.21 -0.04 17 1 -0.29 -0.07 -0.13 -0.03 -0.01 -0.02 -0.01 0.05 0.07 18 1 0.02 -0.05 0.00 0.40 -0.48 0.09 0.24 0.42 -0.12 19 1 -0.10 -0.04 -0.06 0.45 -0.22 -0.46 0.27 0.16 0.39 34 35 36 A A A Frequencies -- 1242.6957 1245.3200 1275.7815 Red. masses -- 1.1664 1.2194 1.4374 Frc consts -- 1.0612 1.1142 1.3784 IR Inten -- 19.1244 4.0806 45.8108 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.04 0.01 4 6 0.01 -0.03 0.00 -0.01 0.04 0.00 -0.05 -0.01 -0.01 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.08 -0.03 0.01 6 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 0.07 -0.04 0.00 7 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 -0.06 0.01 -0.01 8 6 -0.05 0.01 -0.01 0.05 0.00 0.01 0.01 0.03 0.00 9 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 -0.05 -0.04 -0.01 10 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 -0.48 -0.03 -0.10 11 1 0.04 -0.08 0.00 -0.03 0.07 0.00 -0.22 0.35 0.00 12 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 -0.20 -0.01 -0.04 13 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 0.01 0.00 14 6 -0.01 0.00 0.00 0.02 0.01 0.01 0.10 0.02 0.02 15 1 -0.14 0.01 -0.02 0.02 0.00 0.00 0.31 0.00 0.05 16 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 0.02 0.06 0.01 17 1 -0.27 0.31 0.33 0.00 0.30 0.42 -0.41 -0.01 -0.14 18 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 -0.24 -0.11 0.05 19 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 -0.35 -0.03 -0.12 37 38 39 A A A Frequencies -- 1282.1220 1304.2885 1347.7550 Red. masses -- 2.0738 1.3126 4.2141 Frc consts -- 2.0085 1.3156 4.5100 IR Inten -- 32.8128 16.5151 1.8471 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 8 0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 5 6 0.03 0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.05 -0.16 -0.01 0.04 0.01 0.01 0.21 -0.05 0.03 7 6 -0.06 -0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 0.05 8 6 -0.01 0.06 0.00 -0.05 0.00 -0.01 0.14 0.11 0.03 9 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 10 1 0.06 -0.01 0.03 0.50 0.07 0.09 0.14 0.09 0.01 11 1 -0.08 0.15 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 12 1 0.65 -0.02 0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 13 6 -0.14 0.07 -0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 14 6 0.09 0.07 0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 15 1 -0.60 0.10 -0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 16 1 0.06 0.10 0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 17 1 0.09 0.04 0.02 0.52 0.05 0.20 0.14 0.07 0.09 18 1 0.00 -0.10 0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 19 1 0.09 -0.01 -0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 40 41 42 A A A Frequencies -- 1477.8623 1535.4079 1645.0494 Red. masses -- 4.6875 4.9084 10.4045 Frc consts -- 6.0320 6.8177 16.5893 IR Inten -- 18.4722 35.5589 0.9182 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.17 -0.17 0.01 0.04 0.22 0.03 -0.26 0.40 -0.01 5 6 0.06 0.17 0.03 -0.20 -0.04 -0.04 0.34 -0.19 0.04 6 6 -0.26 -0.05 -0.05 0.17 -0.19 0.01 -0.11 0.32 0.01 7 6 0.24 -0.11 0.03 0.23 0.16 0.05 0.17 -0.44 -0.01 8 6 0.00 0.18 0.02 -0.20 0.08 -0.03 -0.26 0.13 -0.03 9 6 -0.20 -0.12 -0.04 0.00 -0.23 -0.02 0.08 -0.20 -0.01 10 1 -0.06 -0.04 0.01 -0.08 0.06 -0.04 0.08 -0.05 0.06 11 1 -0.17 0.52 0.02 0.18 -0.15 0.02 0.02 -0.14 -0.01 12 1 -0.09 0.15 0.00 0.48 -0.09 0.07 -0.18 -0.07 -0.03 13 6 0.07 -0.01 0.01 -0.04 0.05 0.00 0.02 -0.04 0.00 14 6 -0.08 0.00 -0.01 -0.07 -0.05 -0.02 0.00 0.03 0.00 15 1 0.05 0.14 0.02 0.49 0.01 0.08 0.03 0.04 0.01 16 1 0.22 0.47 0.08 0.21 0.14 0.05 0.07 -0.06 0.01 17 1 -0.07 -0.02 -0.05 -0.11 0.05 0.02 0.12 -0.04 -0.03 18 1 0.03 -0.04 0.00 -0.07 -0.03 0.01 0.07 -0.01 0.00 19 1 0.12 0.00 0.00 -0.09 -0.02 -0.03 0.20 0.01 0.04 43 44 45 A A A Frequencies -- 1647.6138 2647.9522 2663.4980 Red. masses -- 10.6730 1.0840 1.0861 Frc consts -- 17.0706 4.4782 4.5396 IR Inten -- 16.7452 51.2358 102.3015 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.15 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.26 0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.19 -0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.41 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.34 -0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.10 -0.01 0.02 -0.17 0.34 0.73 0.00 0.00 0.01 11 1 0.08 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 14 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.04 -0.08 15 1 -0.16 0.09 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.04 0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.15 -0.03 0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 18 1 0.06 0.02 -0.03 0.00 0.00 -0.01 0.06 0.16 0.71 19 1 0.08 0.00 0.05 0.00 0.00 0.00 -0.04 -0.62 0.27 46 47 48 A A A Frequencies -- 2711.6154 2732.0875 2747.7526 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6094 4.7578 IR Inten -- 65.5947 102.8169 26.2387 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 10 1 -0.12 0.20 0.52 -0.01 0.01 0.02 0.00 0.01 0.02 11 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.22 -0.09 12 1 0.00 -0.05 -0.01 0.00 -0.01 0.00 0.05 0.61 0.07 13 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.05 0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.11 0.01 0.02 0.35 0.04 16 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 17 1 0.15 0.62 -0.51 0.01 0.03 -0.02 0.00 0.02 -0.02 18 1 0.00 0.00 0.03 -0.05 -0.11 -0.67 0.00 0.00 0.03 19 1 0.00 0.03 -0.02 -0.03 -0.64 0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4821 2757.7620 2767.2924 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.1426 205.9235 130.6429 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 9 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 11 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 12 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 16 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 17 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.794122449.161872931.82765 X 0.99998 -0.00115 0.00653 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10314 0.03536 0.02954 Rotational constants (GHZ): 2.14903 0.73688 0.61557 Zero-point vibrational energy 355783.6 (Joules/Mol) 85.03432 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.20 139.97 203.43 324.49 366.68 (Kelvin) 423.63 487.72 565.47 590.03 628.84 654.39 818.26 883.20 919.70 954.14 1074.71 1140.60 1191.42 1229.95 1256.72 1291.32 1358.01 1397.31 1416.38 1522.27 1539.82 1572.42 1603.63 1656.75 1662.35 1672.56 1732.92 1776.87 1787.96 1791.74 1835.56 1844.69 1876.58 1939.12 2126.31 2209.11 2366.86 2370.55 3809.81 3832.17 3901.40 3930.86 3953.40 3960.20 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099709 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.334 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.890 Vibration 1 0.593 1.984 5.970 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137187D-45 -45.862688 -105.602741 Total V=0 0.293650D+17 16.467831 37.918581 Vib (Bot) 0.182300D-59 -59.739213 -137.554620 Vib (Bot) 1 0.741078D+01 0.869864 2.002936 Vib (Bot) 2 0.211074D+01 0.324434 0.747037 Vib (Bot) 3 0.143760D+01 0.157638 0.362976 Vib (Bot) 4 0.874994D+00 -0.057995 -0.133538 Vib (Bot) 5 0.764043D+00 -0.116882 -0.269131 Vib (Bot) 6 0.647912D+00 -0.188484 -0.434001 Vib (Bot) 7 0.548117D+00 -0.261126 -0.601266 Vib (Bot) 8 0.455802D+00 -0.341224 -0.785696 Vib (Bot) 9 0.431391D+00 -0.365128 -0.840739 Vib (Bot) 10 0.396452D+00 -0.401809 -0.925200 Vib (Bot) 11 0.375559D+00 -0.425322 -0.979340 Vib (Bot) 12 0.270959D+00 -0.567096 -1.305787 Vib (Bot) 13 0.239777D+00 -0.620192 -1.428045 Vib (V=0) 0.390216D+03 2.591306 5.966702 Vib (V=0) 1 0.792763D+01 0.899143 2.070354 Vib (V=0) 2 0.266915D+01 0.426373 0.981760 Vib (V=0) 3 0.202207D+01 0.305796 0.704122 Vib (V=0) 4 0.150778D+01 0.178337 0.410637 Vib (V=0) 5 0.141311D+01 0.150175 0.345790 Vib (V=0) 6 0.131841D+01 0.120049 0.276424 Vib (V=0) 7 0.124191D+01 0.094091 0.216652 Vib (V=0) 8 0.117658D+01 0.070620 0.162609 Vib (V=0) 9 0.116038D+01 0.064599 0.148745 Vib (V=0) 10 0.113810D+01 0.056181 0.129362 Vib (V=0) 11 0.112534D+01 0.051282 0.118081 Vib (V=0) 12 0.106870D+01 0.028856 0.066442 Vib (V=0) 13 0.105452D+01 0.023055 0.053086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879044D+06 5.944011 13.686591 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003603 0.000024633 -0.000008181 2 8 -0.000000682 0.000005781 0.000015420 3 8 0.000015445 -0.000033831 -0.000013993 4 6 0.000017011 0.000037036 -0.000013568 5 6 -0.000035579 -0.000004563 -0.000006457 6 6 0.000019750 -0.000018478 0.000002663 7 6 0.000008006 0.000023017 -0.000005925 8 6 -0.000038407 -0.000006692 -0.000009006 9 6 0.000025173 -0.000026249 0.000021628 10 1 0.000000684 -0.000007344 0.000000187 11 1 -0.000002518 -0.000003596 0.000004743 12 1 0.000003976 -0.000000644 0.000003482 13 6 -0.000010378 0.000012961 0.000010230 14 6 -0.000003293 -0.000005245 0.000008759 15 1 0.000006875 0.000000005 -0.000002257 16 1 -0.000003175 0.000002830 -0.000003565 17 1 -0.000000117 -0.000004637 -0.000000679 18 1 -0.000002835 0.000002841 -0.000003419 19 1 0.000003668 0.000002175 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038407 RMS 0.000014043 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031657 RMS 0.000006519 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 --- 0.00032 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03737 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10665 0.10920 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15870 0.16007 Eigenvalues --- 0.16695 0.19257 0.20705 0.24241 0.24998 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37866 0.40882 Eigenvalues --- 0.48199 0.49698 0.52478 0.53139 0.53984 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 76.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053766 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76658 -0.00002 0.00000 -0.00005 -0.00005 2.76654 R2 3.18871 -0.00003 0.00000 -0.00023 -0.00023 3.18848 R3 3.44484 0.00000 0.00000 0.00006 0.00006 3.44490 R4 2.69689 0.00000 0.00000 0.00002 0.00002 2.69690 R5 2.63344 -0.00002 0.00000 -0.00012 -0.00012 2.63332 R6 2.64552 0.00002 0.00000 0.00013 0.00013 2.64565 R7 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R8 2.65758 0.00002 0.00000 0.00011 0.00011 2.65769 R9 2.05950 0.00000 0.00000 -0.00001 -0.00001 2.05949 R10 2.65468 -0.00001 0.00000 -0.00010 -0.00010 2.65458 R11 2.84452 -0.00001 0.00000 -0.00002 -0.00002 2.84451 R12 2.66238 0.00002 0.00000 0.00010 0.00010 2.66248 R13 2.81654 0.00000 0.00000 -0.00001 -0.00001 2.81652 R14 2.63301 -0.00002 0.00000 -0.00012 -0.00012 2.63290 R15 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R16 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R17 2.10123 0.00000 0.00000 0.00001 0.00001 2.10124 R18 2.09965 0.00000 0.00000 -0.00003 -0.00003 2.09963 R19 2.09681 0.00000 0.00000 -0.00001 -0.00001 2.09679 R20 2.09413 0.00000 0.00000 -0.00003 -0.00003 2.09409 A1 1.91627 0.00000 0.00000 0.00012 0.00012 1.91639 A2 1.87768 0.00000 0.00000 0.00000 0.00000 1.87767 A3 1.69658 0.00000 0.00000 0.00001 0.00001 1.69659 A4 2.05571 0.00001 0.00000 0.00032 0.00032 2.05603 A5 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 A6 2.09722 0.00000 0.00000 0.00009 0.00009 2.09731 A7 2.09653 -0.00001 0.00000 -0.00011 -0.00011 2.09642 A8 2.10885 0.00000 0.00000 -0.00003 -0.00003 2.10883 A9 2.08574 0.00001 0.00000 0.00009 0.00009 2.08584 A10 2.08858 0.00000 0.00000 -0.00007 -0.00007 2.08852 A11 2.08625 0.00000 0.00000 0.00001 0.00001 2.08626 A12 2.03657 0.00000 0.00000 -0.00006 -0.00006 2.03651 A13 2.16001 0.00000 0.00000 0.00005 0.00005 2.16006 A14 2.08043 0.00000 0.00000 0.00001 0.00001 2.08045 A15 2.14554 0.00000 0.00000 -0.00006 -0.00006 2.14548 A16 2.05703 0.00000 0.00000 0.00004 0.00004 2.05707 A17 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A18 2.08783 -0.00001 0.00000 -0.00009 -0.00009 2.08774 A19 2.08665 0.00001 0.00000 0.00011 0.00011 2.08676 A20 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A21 2.09489 -0.00001 0.00000 -0.00010 -0.00010 2.09479 A22 2.09559 0.00000 0.00000 0.00009 0.00009 2.09569 A23 2.00144 0.00000 0.00000 0.00014 0.00014 2.00157 A24 1.88247 0.00000 0.00000 -0.00013 -0.00013 1.88234 A25 1.78356 0.00000 0.00000 0.00001 0.00001 1.78357 A26 1.92885 -0.00001 0.00000 -0.00010 -0.00010 1.92875 A27 1.95182 0.00000 0.00000 0.00001 0.00001 1.95183 A28 1.90889 0.00000 0.00000 0.00008 0.00008 1.90897 A29 1.98437 0.00000 0.00000 -0.00012 -0.00012 1.98425 A30 1.87502 0.00000 0.00000 0.00001 0.00001 1.87503 A31 1.89560 0.00000 0.00000 -0.00001 -0.00001 1.89559 A32 1.91354 0.00000 0.00000 -0.00005 -0.00005 1.91348 A33 1.93632 0.00000 0.00000 0.00013 0.00013 1.93645 A34 1.85347 0.00000 0.00000 0.00004 0.00004 1.85352 D1 0.88386 0.00000 0.00000 0.00050 0.00050 0.88435 D2 -1.06501 0.00001 0.00000 0.00046 0.00046 -1.06454 D3 -1.18430 0.00000 0.00000 0.00035 0.00035 -1.18395 D4 2.97834 0.00000 0.00000 0.00048 0.00048 2.97883 D5 0.98048 0.00000 0.00000 0.00043 0.00043 0.98091 D6 0.79598 0.00000 0.00000 0.00048 0.00048 0.79646 D7 -1.32456 0.00000 0.00000 0.00061 0.00061 -1.32395 D8 2.96076 0.00000 0.00000 0.00056 0.00056 2.96132 D9 0.84857 0.00000 0.00000 -0.00100 -0.00100 0.84757 D10 -1.30842 0.00000 0.00000 -0.00086 -0.00086 -1.30928 D11 2.96378 0.00000 0.00000 -0.00091 -0.00091 2.96287 D12 -0.00328 0.00000 0.00000 -0.00012 -0.00012 -0.00340 D13 3.13604 0.00000 0.00000 -0.00008 -0.00008 3.13596 D14 3.14100 0.00000 0.00000 -0.00015 -0.00015 3.14086 D15 -0.00286 0.00000 0.00000 -0.00011 -0.00011 -0.00297 D16 0.00169 0.00000 0.00000 0.00017 0.00017 0.00185 D17 -3.13780 0.00000 0.00000 0.00018 0.00018 -3.13762 D18 3.14059 0.00000 0.00000 0.00019 0.00019 3.14078 D19 0.00110 0.00000 0.00000 0.00021 0.00021 0.00131 D20 0.00344 0.00000 0.00000 -0.00014 -0.00014 0.00330 D21 3.11729 0.00000 0.00000 -0.00015 -0.00015 3.11714 D22 -3.13587 0.00000 0.00000 -0.00018 -0.00018 -3.13606 D23 -0.02203 0.00000 0.00000 -0.00019 -0.00019 -0.02222 D24 -0.00200 0.00000 0.00000 0.00036 0.00036 -0.00164 D25 -3.12290 0.00001 0.00000 0.00049 0.00049 -3.12240 D26 -3.11377 0.00000 0.00000 0.00036 0.00036 -3.11340 D27 0.04852 0.00000 0.00000 0.00050 0.00050 0.04902 D28 2.93519 0.00000 0.00000 0.00062 0.00062 2.93580 D29 -1.21600 0.00000 0.00000 0.00047 0.00047 -1.21553 D30 0.91506 0.00000 0.00000 0.00051 0.00051 0.91557 D31 -0.23545 0.00000 0.00000 0.00061 0.00061 -0.23484 D32 1.89655 0.00000 0.00000 0.00046 0.00046 1.89702 D33 -2.25558 0.00000 0.00000 0.00051 0.00051 -2.25507 D34 0.00045 0.00000 0.00000 -0.00031 -0.00031 0.00014 D35 3.13898 0.00000 0.00000 -0.00031 -0.00031 3.13867 D36 3.12240 -0.00001 0.00000 -0.00045 -0.00045 3.12195 D37 -0.02226 0.00000 0.00000 -0.00044 -0.00044 -0.02270 D38 -0.40364 0.00000 0.00000 -0.00098 -0.00098 -0.40462 D39 1.69531 0.00000 0.00000 -0.00108 -0.00108 1.69423 D40 -2.54621 0.00000 0.00000 -0.00099 -0.00099 -2.54719 D41 2.75839 0.00000 0.00000 -0.00085 -0.00085 2.75754 D42 -1.42585 0.00000 0.00000 -0.00095 -0.00095 -1.42680 D43 0.61582 0.00000 0.00000 -0.00085 -0.00085 0.61497 D44 -0.00029 0.00000 0.00000 0.00005 0.00005 -0.00024 D45 3.13920 0.00000 0.00000 0.00004 0.00004 3.13924 D46 -3.13882 0.00000 0.00000 0.00005 0.00005 -3.13877 D47 0.00067 0.00000 0.00000 0.00003 0.00003 0.00070 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 16:35:29 2017.