Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15292. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\th ird run\TS_berny_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6969 0.87991 -0.52424 C -0.60847 -0.57319 -0.77546 C -1.69876 -1.41629 -0.27884 C -2.77173 -0.89039 0.34961 C -2.87262 0.54349 0.57499 C -1.89052 1.3758 0.16964 C 0.34866 1.69878 -0.78652 C 0.5219 -1.11818 -1.2955 H -1.60751 -2.48901 -0.4508 H -3.58973 -1.51436 0.70877 H -3.76404 0.91069 1.08267 H -1.95018 2.45179 0.33401 H 0.36682 2.73121 -0.45771 H 1.23046 -0.59108 -1.92848 S 1.82509 -0.05407 0.41604 H 1.16553 1.48236 -1.46415 H 0.67673 -2.191 -1.33106 O 1.43086 -0.46134 1.7173 O 3.10428 0.0957 -0.18631 Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H16 Dist= 4.75D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4773 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.467 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3537 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.465 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3584 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3501 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.455 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3497 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0832 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.0865 calculate D2E/DX2 analytically ! ! R16 R(8,15) 2.4 calculate D2E/DX2 analytically ! ! R17 R(8,17) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.4777 calculate D2E/DX2 analytically ! ! R19 R(15,16) 2.5161 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.4194 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.4218 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.4922 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.0522 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.037 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.6377 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.6333 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.2115 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.6737 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.7752 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5478 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7364 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7991 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.4642 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7145 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.4527 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.8325 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.7125 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.7118 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5733 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 122.0361 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 125.6489 calculate D2E/DX2 analytically ! ! A21 A(13,7,16) 111.5633 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 124.8245 calculate D2E/DX2 analytically ! ! A23 A(2,8,15) 90.0543 calculate D2E/DX2 analytically ! ! A24 A(2,8,17) 121.8858 calculate D2E/DX2 analytically ! ! A25 A(14,8,17) 111.5731 calculate D2E/DX2 analytically ! ! A26 A(15,8,17) 112.6103 calculate D2E/DX2 analytically ! ! A27 A(8,15,16) 66.1402 calculate D2E/DX2 analytically ! ! A28 A(8,15,18) 112.0717 calculate D2E/DX2 analytically ! ! A29 A(8,15,19) 103.4801 calculate D2E/DX2 analytically ! ! A30 A(14,15,16) 50.3812 calculate D2E/DX2 analytically ! ! A31 A(14,15,18) 137.6197 calculate D2E/DX2 analytically ! ! A32 A(14,15,19) 80.6694 calculate D2E/DX2 analytically ! ! A33 A(16,15,18) 141.9524 calculate D2E/DX2 analytically ! ! A34 A(16,15,19) 81.659 calculate D2E/DX2 analytically ! ! A35 A(18,15,19) 131.9525 calculate D2E/DX2 analytically ! ! A36 A(7,16,15) 81.5005 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.772 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -173.6196 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.8766 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.971 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.4126 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.0369 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -172.2373 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 8.3133 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -169.501 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) 21.2852 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) 2.8867 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,16) -166.3271 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 2.081 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -178.5685 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 173.8789 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -6.7707 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) -26.8752 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,15) 52.3693 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,17) 169.3298 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,14) 161.5713 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,15) -119.1841 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,17) -2.2237 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.9499 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 179.2226 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 179.7305 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) -0.0969 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.5244 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) 179.6843 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) 179.3104 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) -0.481 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.768 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -179.8093 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -179.45 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) -0.0272 calculate D2E/DX2 analytically ! ! D35 D(1,7,16,15) -73.7008 calculate D2E/DX2 analytically ! ! D36 D(13,7,16,15) 116.1209 calculate D2E/DX2 analytically ! ! D37 D(2,8,15,16) -78.8625 calculate D2E/DX2 analytically ! ! D38 D(2,8,15,18) 59.7141 calculate D2E/DX2 analytically ! ! D39 D(2,8,15,19) -153.2495 calculate D2E/DX2 analytically ! ! D40 D(17,8,15,16) 156.2057 calculate D2E/DX2 analytically ! ! D41 D(17,8,15,18) -65.2178 calculate D2E/DX2 analytically ! ! D42 D(17,8,15,19) 81.8187 calculate D2E/DX2 analytically ! ! D43 D(8,15,16,7) 94.1493 calculate D2E/DX2 analytically ! ! D44 D(14,15,16,7) 118.2028 calculate D2E/DX2 analytically ! ! D45 D(18,15,16,7) -1.6777 calculate D2E/DX2 analytically ! ! D46 D(19,15,16,7) -157.0388 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696898 0.879906 -0.524243 2 6 0 -0.608470 -0.573193 -0.775455 3 6 0 -1.698761 -1.416294 -0.278838 4 6 0 -2.771732 -0.890385 0.349605 5 6 0 -2.872616 0.543493 0.574991 6 6 0 -1.890519 1.375802 0.169642 7 6 0 0.348664 1.698775 -0.786517 8 6 0 0.521899 -1.118177 -1.295498 9 1 0 -1.607508 -2.489012 -0.450801 10 1 0 -3.589728 -1.514356 0.708767 11 1 0 -3.764044 0.910689 1.082672 12 1 0 -1.950182 2.451793 0.334006 13 1 0 0.366817 2.731207 -0.457708 14 1 0 1.230455 -0.591075 -1.928483 15 16 0 1.825088 -0.054070 0.416044 16 1 0 1.165534 1.482362 -1.464154 17 1 0 0.676726 -2.190995 -1.331061 18 8 0 1.430858 -0.461336 1.717304 19 8 0 3.104283 0.095704 -0.186311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477303 0.000000 3 C 2.517238 1.464985 0.000000 4 C 2.863997 2.458876 1.350107 0.000000 5 C 2.460739 2.863049 2.438796 1.454985 0.000000 6 C 1.467011 2.517030 2.834379 2.438140 1.349652 7 C 1.353711 2.465373 3.762093 4.210866 3.683073 8 C 2.464272 1.358376 2.460448 3.688666 4.216943 9 H 3.490589 2.184912 1.090240 2.133466 3.442214 10 H 3.952375 3.460723 2.135588 1.089704 2.183320 11 H 3.462731 3.951226 3.396167 2.183103 1.089595 12 H 2.185896 3.490220 3.924396 3.441706 2.133206 13 H 2.136172 3.459943 4.636849 4.859853 4.043079 14 H 2.801850 2.170585 3.461592 4.614843 4.938605 15 S 2.849011 2.758870 3.841357 4.672750 4.738224 16 H 2.171414 2.801197 4.243980 4.941833 4.620199 17 H 3.459513 2.139558 2.711139 4.050690 4.869116 18 O 3.369096 3.222610 3.832890 4.440321 4.564477 19 O 3.895914 3.818252 5.036262 5.982235 6.041806 6 7 8 9 10 6 C 0.000000 7 C 2.456113 0.000000 8 C 3.766474 2.867802 0.000000 9 H 3.924517 4.634315 2.669658 0.000000 10 H 3.395730 5.298209 4.591243 2.494744 0.000000 11 H 2.135427 4.585773 5.304837 4.308150 2.459885 12 H 1.090106 2.665952 4.638012 5.014469 4.308004 13 H 2.706706 1.083679 3.942550 5.581101 5.919436 14 H 4.243962 2.706484 1.086535 3.720180 5.571508 15 S 3.988857 2.588136 2.400000 4.296868 5.615902 16 H 3.467002 1.083191 2.684309 4.948581 6.026145 17 H 4.643802 3.941378 1.084516 2.466049 4.777172 18 O 4.099009 3.479417 3.214751 4.247801 5.228028 19 O 5.168501 3.243998 3.061456 5.380677 6.942855 11 12 13 14 15 11 H 0.000000 12 H 2.495115 0.000000 13 H 4.769808 2.464420 0.000000 14 H 6.022240 4.949177 3.734516 0.000000 15 S 5.710827 4.531969 3.263091 2.477654 0.000000 16 H 5.577981 3.725703 1.791786 2.125784 2.516104 17 H 5.930176 5.588253 5.008679 1.795348 2.989575 18 O 5.410381 4.672394 4.006893 3.653595 1.419352 19 O 7.031958 5.600848 3.809626 2.649162 1.421831 16 17 18 19 16 H 0.000000 17 H 3.708126 0.000000 18 O 3.737651 3.585103 0.000000 19 O 2.704524 3.525972 2.595071 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696898 0.879906 -0.524243 2 6 0 -0.608470 -0.573193 -0.775455 3 6 0 -1.698761 -1.416294 -0.278838 4 6 0 -2.771732 -0.890385 0.349605 5 6 0 -2.872616 0.543493 0.574991 6 6 0 -1.890519 1.375802 0.169642 7 6 0 0.348664 1.698775 -0.786517 8 6 0 0.521899 -1.118177 -1.295498 9 1 0 -1.607508 -2.489012 -0.450801 10 1 0 -3.589728 -1.514356 0.708767 11 1 0 -3.764044 0.910689 1.082672 12 1 0 -1.950182 2.451793 0.334006 13 1 0 0.366817 2.731207 -0.457708 14 1 0 1.230455 -0.591075 -1.928483 15 16 0 1.825088 -0.054070 0.416044 16 1 0 1.165534 1.482362 -1.464154 17 1 0 0.676726 -2.190995 -1.331061 18 8 0 1.430858 -0.461336 1.717304 19 8 0 3.104283 0.095704 -0.186311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9118031 0.7002014 0.6554149 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.316946515296 1.662781399247 -0.990675868876 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.149841844282 -1.083177756638 -1.465397750170 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.210193257687 -2.676407725391 -0.526927627235 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.237814584828 -1.682583721338 0.660657532894 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.428457684970 1.027053008816 1.086575347081 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.572563301020 2.599889055486 0.320576748842 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 25 - 28 0.658879337387 3.210219525317 -1.486301900652 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 29 - 32 0.986245983022 -2.113048287918 -2.448136597494 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.037750102111 -4.703550965184 -0.851890602224 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -6.783603016135 -2.861718008489 1.339375350234 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 35 - 35 -7.113012464205 1.720952905209 2.045953399950 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 36 - 36 -3.685310007987 4.633217368228 0.631179694947 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.693183558233 5.161233255752 -0.864942940624 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.325222784248 -1.116969879164 -3.644304893719 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.448916315452 -0.102177510050 0.786209047437 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 H16 Shell 16 S 6 bf 48 - 48 2.202539918871 2.801258206033 -2.766850248162 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 49 - 49 1.278826587768 -4.140380501701 -2.515340927958 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 O18 Shell 18 SP 6 bf 50 - 53 2.703929573266 -0.871798704749 3.245234075116 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 5.866244539252 0.180854304078 -0.352076937337 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6342612458 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) = 0.123574521541E-02 A.U. after 20 cycles NFock= 19 Conv=0.91D-08 -V/T= 1.0000 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 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= 57 RMS=1.45D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=7.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.85D-06 Max=4.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.15D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.34D-07 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.98D-08 Max=2.65D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.11D-09 Max=5.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.17695 -1.10706 -1.09662 -1.03128 -1.00071 Alpha occ. eigenvalues -- -0.91353 -0.85471 -0.78090 -0.73573 -0.72961 Alpha occ. eigenvalues -- -0.64134 -0.62092 -0.60396 -0.55397 -0.54769 Alpha occ. eigenvalues -- -0.54221 -0.53811 -0.53192 -0.51861 -0.50739 Alpha occ. eigenvalues -- -0.48452 -0.46484 -0.44095 -0.43221 -0.42960 Alpha occ. eigenvalues -- -0.41401 -0.40562 -0.33696 -0.32640 Alpha virt. eigenvalues -- -0.04960 -0.01273 0.02046 0.02709 0.03678 Alpha virt. eigenvalues -- 0.08159 0.10698 0.12727 0.13204 0.14339 Alpha virt. eigenvalues -- 0.15719 0.17304 0.17981 0.18498 0.19829 Alpha virt. eigenvalues -- 0.19860 0.20419 0.20486 0.20949 0.21379 Alpha virt. eigenvalues -- 0.21468 0.21513 0.22249 0.29875 0.30514 Alpha virt. eigenvalues -- 0.30983 0.31671 0.34790 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17695 -1.10706 -1.09662 -1.03128 -1.00071 1 1 C 1S 0.04863 0.40886 -0.06266 -0.25305 -0.31178 2 1PX 0.02008 -0.02548 -0.00272 -0.18123 0.00641 3 1PY -0.00950 -0.05983 0.00184 0.00001 -0.20061 4 1PZ 0.00015 0.01926 0.00540 0.07436 -0.04589 5 2 C 1S 0.05692 0.41114 -0.05639 -0.26105 0.30045 6 1PX 0.02479 -0.03112 -0.00057 -0.17940 0.01450 7 1PY 0.00601 0.04537 -0.00802 -0.04193 -0.20360 8 1PZ 0.00403 0.03872 0.00528 0.06881 -0.02020 9 3 C 1S 0.01743 0.33077 -0.03927 0.16845 0.37617 10 1PX 0.00916 0.00720 0.00000 -0.15681 0.03466 11 1PY 0.00693 0.11579 -0.01403 0.04094 0.00930 12 1PZ -0.00188 0.01075 0.00019 0.08411 -0.01736 13 4 C 1S 0.00754 0.30161 -0.03720 0.38584 0.17485 14 1PX 0.00505 0.09471 -0.01092 0.03139 0.08156 15 1PY 0.00179 0.05750 -0.00767 0.06841 -0.10290 16 1PZ -0.00195 -0.04299 0.00541 -0.00988 -0.05579 17 5 C 1S 0.00706 0.30121 -0.03859 0.38883 -0.16381 18 1PX 0.00470 0.10091 -0.01268 0.04194 -0.06620 19 1PY -0.00087 -0.02844 0.00298 -0.05482 -0.12737 20 1PZ -0.00215 -0.05577 0.00737 -0.02975 0.01823 21 6 C 1S 0.01397 0.32941 -0.04418 0.17680 -0.37432 22 1PX 0.00753 0.02228 -0.00387 -0.14694 -0.04126 23 1PY -0.00508 -0.11111 0.01305 -0.08524 -0.00381 24 1PZ -0.00308 -0.02444 0.00476 0.06216 0.01918 25 7 C 1S 0.04744 0.20250 -0.05607 -0.31268 -0.31568 26 1PX 0.00500 -0.08257 0.00176 0.04822 0.10354 27 1PY -0.02241 -0.07642 0.01492 0.08548 0.01755 28 1PZ 0.00750 0.02147 0.00379 0.00008 -0.03881 29 8 C 1S 0.06634 0.20369 -0.05219 -0.32327 0.30404 30 1PX 0.00798 -0.09128 -0.00075 0.06100 -0.09928 31 1PY 0.02011 0.05378 -0.01578 -0.07376 -0.01148 32 1PZ 0.02347 0.04592 0.00235 -0.03002 0.04060 33 9 H 1S 0.00633 0.10193 -0.01224 0.04251 0.17148 34 10 H 1S 0.00135 0.08618 -0.01075 0.14404 0.06987 35 11 H 1S 0.00123 0.08606 -0.01120 0.14516 -0.06536 36 12 H 1S 0.00449 0.10160 -0.01455 0.04639 -0.17197 37 13 H 1S 0.01453 0.06602 -0.01903 -0.10415 -0.14394 38 14 H 1S 0.03889 0.07068 -0.03818 -0.14401 0.09109 39 15 S 1S 0.63558 -0.02523 -0.00751 -0.01470 -0.00042 40 1PX 0.15414 -0.10754 -0.29876 0.08897 -0.00618 41 1PY -0.05343 -0.00662 -0.10486 -0.00603 -0.03639 42 1PZ 0.12854 0.00523 0.36325 0.05610 -0.01957 43 1D 0 0.03775 0.00490 0.06474 0.00089 -0.00041 44 1D+1 -0.07733 0.01397 0.01303 -0.01411 0.00243 45 1D-1 -0.03629 0.00090 -0.02498 -0.00364 0.00362 46 1D+2 0.04590 -0.01064 -0.04501 0.00616 0.00023 47 1D-2 0.02196 -0.00280 -0.00155 0.00265 0.00278 48 16 H 1S 0.03201 0.07067 -0.03768 -0.14140 -0.09454 49 17 H 1S 0.02345 0.06637 -0.01711 -0.10866 0.13957 50 18 O 1S 0.44860 0.02551 0.58573 0.04248 -0.01510 51 1PX 0.09852 -0.01618 0.03091 0.02216 -0.00337 52 1PY 0.07032 0.00157 0.05402 0.00315 -0.01008 53 1PZ -0.23276 -0.00924 -0.16970 -0.00095 -0.00060 54 19 O 1S 0.43137 -0.14260 -0.57177 0.08751 -0.00385 55 1PX -0.21860 0.04050 0.17358 -0.00823 -0.00018 56 1PY -0.03626 0.00675 0.01204 -0.00518 -0.00919 57 1PZ 0.13063 -0.03061 -0.05337 0.02906 -0.00487 6 7 8 9 10 O O O O O Eigenvalues -- -0.91353 -0.85471 -0.78090 -0.73573 -0.72961 1 1 C 1S 0.13834 -0.18587 0.21197 -0.19008 -0.08629 2 1PX 0.15039 0.21235 0.05537 0.14759 0.02828 3 1PY 0.10652 0.09974 -0.29949 -0.07878 -0.07000 4 1PZ -0.04691 -0.07690 -0.07944 -0.09262 0.01511 5 2 C 1S -0.12863 -0.19475 0.21218 0.20614 0.03122 6 1PX -0.16087 0.21685 0.01637 -0.11284 -0.06251 7 1PY 0.06446 -0.03627 0.31294 -0.14174 -0.01568 8 1PZ 0.08118 -0.10274 0.02456 0.02646 0.07736 9 3 C 1S 0.29066 -0.19453 -0.28406 0.11220 0.07804 10 1PX -0.16415 -0.14851 0.00942 0.24584 0.06665 11 1PY -0.00985 -0.03798 0.20151 0.02264 0.00919 12 1PZ 0.08266 0.07940 0.01729 -0.13397 -0.02373 13 4 C 1S 0.28291 0.29599 0.09699 -0.21985 -0.10002 14 1PX 0.07884 -0.16404 -0.11567 0.03908 0.06768 15 1PY -0.17665 0.09078 0.18494 0.15510 0.02381 16 1PZ -0.06387 0.09880 0.08201 -0.00452 -0.02808 17 5 C 1S -0.29034 0.28828 0.09920 0.23972 0.04512 18 1PX -0.05115 -0.14847 -0.08824 -0.09023 0.01864 19 1PY -0.19478 -0.14303 -0.21374 0.11700 0.07563 20 1PZ 0.00370 0.06157 0.01816 0.05993 0.00389 21 6 C 1S -0.28826 -0.19709 -0.28319 -0.13605 -0.00605 22 1PX 0.16831 -0.14404 0.03498 -0.24034 -0.08635 23 1PY 0.03829 -0.00783 -0.19450 -0.04655 -0.02336 24 1PZ -0.07872 0.07955 -0.04588 0.11882 0.05158 25 7 C 1S 0.35040 0.28517 -0.17095 0.25977 0.01789 26 1PX -0.03360 0.10391 -0.04700 0.17221 0.11416 27 1PY -0.00696 0.02486 -0.18208 0.10165 -0.00631 28 1PZ 0.00713 -0.04702 -0.01486 -0.07818 -0.00402 29 8 C 1S -0.34970 0.27765 -0.17288 -0.20924 -0.15122 30 1PX 0.03029 0.10717 -0.06991 -0.21046 0.00109 31 1PY 0.00033 0.00624 0.16901 0.02429 0.04963 32 1PZ -0.00664 -0.05294 0.04820 0.08536 0.08079 33 9 H 1S 0.11973 -0.07792 -0.24828 0.06269 0.03451 34 10 H 1S 0.13775 0.19237 0.04904 -0.17204 -0.09089 35 11 H 1S -0.14173 0.18798 0.05047 0.19446 0.02730 36 12 H 1S -0.11896 -0.07925 -0.24860 -0.07025 -0.00995 37 13 H 1S 0.15696 0.13717 -0.18513 0.16988 0.00682 38 14 H 1S -0.14168 0.19329 -0.08255 -0.19376 -0.07522 39 15 S 1S -0.00570 0.07365 0.00411 -0.15809 0.48481 40 1PX 0.01009 -0.06709 -0.00789 0.02442 -0.05935 41 1PY 0.04998 0.00468 0.00985 0.06078 0.03711 42 1PZ 0.02337 -0.05851 0.00268 0.04025 -0.03949 43 1D 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53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.64388 52 1PY 0.00000 1.59540 53 1PZ 0.00000 0.00000 1.49821 54 19 O 1S 0.00000 0.00000 0.00000 1.87358 55 1PX 0.00000 0.00000 0.00000 0.00000 1.54603 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.61282 57 1PZ 0.00000 1.60714 Gross orbital populations: 1 1 1 C 1S 1.09101 2 1PX 0.94728 3 1PY 0.95249 4 1PZ 0.95770 5 2 C 1S 1.09224 6 1PX 0.93700 7 1PY 0.95023 8 1PZ 0.94408 9 3 C 1S 1.11181 10 1PX 0.98740 11 1PY 1.06930 12 1PZ 1.01133 13 4 C 1S 1.10875 14 1PX 1.02715 15 1PY 0.99998 16 1PZ 0.98208 17 5 C 1S 1.10853 18 1PX 1.03859 19 1PY 0.98199 20 1PZ 0.99956 21 6 C 1S 1.11190 22 1PX 0.98352 23 1PY 1.07143 24 1PZ 1.00410 25 7 C 1S 1.13044 26 1PX 1.06553 27 1PY 1.11094 28 1PZ 1.07550 29 8 C 1S 1.13138 30 1PX 1.06028 31 1PY 1.15175 32 1PZ 1.07060 33 9 H 1S 0.84282 34 10 H 1S 0.84972 35 11 H 1S 0.84920 36 12 H 1S 0.84471 37 13 H 1S 0.83640 38 14 H 1S 0.82035 39 15 S 1S 1.87092 40 1PX 0.83233 41 1PY 0.76889 42 1PZ 0.80736 43 1D 0 0.10294 44 1D+1 0.20761 45 1D-1 0.06799 46 1D+2 0.06817 47 1D-2 0.05550 48 16 H 1S 0.82584 49 17 H 1S 0.83269 50 18 O 1S 1.87363 51 1PX 1.64388 52 1PY 1.59540 53 1PZ 1.49821 54 19 O 1S 1.87358 55 1PX 1.54603 56 1PY 1.61282 57 1PZ 1.60714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948486 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.923548 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.179836 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.117964 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.128671 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170942 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 4.382406 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.414007 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842817 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849724 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849203 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844706 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.836402 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.820349 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.781709 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825843 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.832692 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.611123 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.639574 Mulliken charges: 1 1 C 0.051514 2 C 0.076452 3 C -0.179836 4 C -0.117964 5 C -0.128671 6 C -0.170942 7 C -0.382406 8 C -0.414007 9 H 0.157183 10 H 0.150276 11 H 0.150797 12 H 0.155294 13 H 0.163598 14 H 0.179651 15 S 1.218291 16 H 0.174157 17 H 0.167308 18 O -0.611123 19 O -0.639574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051514 2 C 0.076452 3 C -0.022653 4 C 0.032312 5 C 0.022127 6 C -0.015647 7 C -0.044651 8 C -0.067047 15 S 1.218291 18 O -0.611123 19 O -0.639574 APT charges: 1 1 C 0.051514 2 C 0.076452 3 C -0.179836 4 C -0.117964 5 C -0.128671 6 C -0.170942 7 C -0.382406 8 C -0.414007 9 H 0.157183 10 H 0.150276 11 H 0.150797 12 H 0.155294 13 H 0.163598 14 H 0.179651 15 S 1.218291 16 H 0.174157 17 H 0.167308 18 O -0.611123 19 O -0.639574 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051514 2 C 0.076452 3 C -0.022653 4 C 0.032312 5 C 0.022127 6 C -0.015647 7 C -0.044651 8 C -0.067047 15 S 1.218291 18 O -0.611123 19 O -0.639574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2909 Y= 0.6185 Z= -1.6694 Tot= 3.7416 N-N= 3.366342612458D+02 E-N=-6.014098247683D+02 KE=-3.431955103290D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176954 -0.908363 2 O -1.107061 -1.100082 3 O -1.096616 -0.875734 4 O -1.031277 -1.024562 5 O -1.000712 -1.004621 6 O -0.913529 -0.911246 7 O -0.854713 -0.857188 8 O -0.780900 -0.776176 9 O -0.735732 -0.723573 10 O -0.729608 -0.615319 11 O -0.641343 -0.623870 12 O -0.620920 -0.578037 13 O -0.603964 -0.609654 14 O -0.553972 -0.411968 15 O -0.547694 -0.453260 16 O -0.542214 -0.444557 17 O -0.538106 -0.516934 18 O -0.531918 -0.414063 19 O -0.518609 -0.525730 20 O -0.507389 -0.482224 21 O -0.484521 -0.443804 22 O -0.464845 -0.448123 23 O -0.440948 -0.435475 24 O -0.432205 -0.269819 25 O -0.429600 -0.272504 26 O -0.414013 -0.394900 27 O -0.405619 -0.410423 28 O -0.336956 -0.312469 29 O -0.326401 -0.315101 30 V -0.049595 -0.303066 31 V -0.012729 -0.154448 32 V 0.020457 -0.251260 33 V 0.027089 -0.247172 34 V 0.036783 -0.109660 35 V 0.081593 -0.238676 36 V 0.106978 -0.027350 37 V 0.127269 -0.219054 38 V 0.132043 -0.211171 39 V 0.143393 -0.230681 40 V 0.157194 -0.197101 41 V 0.173044 -0.211414 42 V 0.179813 -0.198206 43 V 0.184980 -0.210682 44 V 0.198286 -0.219449 45 V 0.198599 -0.234829 46 V 0.204193 -0.239530 47 V 0.204858 -0.238173 48 V 0.209492 -0.266709 49 V 0.213787 -0.218541 50 V 0.214683 -0.228364 51 V 0.215130 -0.230329 52 V 0.222491 -0.240603 53 V 0.298748 -0.060024 54 V 0.305144 -0.123951 55 V 0.309834 -0.097110 56 V 0.316709 -0.104930 57 V 0.347904 -0.041246 Total kinetic energy from orbitals=-3.431955103290D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.439 9.243 77.725 -36.767 -2.019 55.943 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020120 -0.000007126 0.000001289 2 6 -0.000011416 -0.000023077 0.000008456 3 6 0.000015499 0.000008864 -0.000005252 4 6 -0.000004906 0.000011602 0.000003300 5 6 0.000011538 0.000001561 -0.000005045 6 6 -0.000009921 -0.000010368 0.000004309 7 6 -0.004396236 0.005234074 -0.003578168 8 6 -0.006488034 -0.005293633 -0.008548364 9 1 -0.000000872 -0.000002992 0.000001437 10 1 -0.000001822 -0.000002113 -0.000004421 11 1 0.000001930 0.000003312 0.000001001 12 1 -0.000001836 -0.000000344 0.000003134 13 1 0.000008445 0.000000046 -0.000002154 14 1 -0.000005572 0.000000470 -0.000002174 15 16 0.010923340 0.000079121 0.012134973 16 1 0.000011486 0.000000039 -0.000003660 17 1 0.000008134 0.000001752 0.000016410 18 8 -0.000000859 0.000004776 -0.000026093 19 8 -0.000038777 -0.000005965 0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.012134973 RMS 0.002869396 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009765051 RMS 0.001570487 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00362 0.00349 0.00448 0.00661 0.00791 Eigenvalues --- 0.00871 0.01031 0.01263 0.01512 0.01604 Eigenvalues --- 0.01950 0.02067 0.02237 0.02275 0.02444 Eigenvalues --- 0.02705 0.02885 0.03009 0.03035 0.03774 Eigenvalues --- 0.03956 0.06788 0.07654 0.09217 0.10360 Eigenvalues --- 0.10404 0.10928 0.11070 0.11106 0.13754 Eigenvalues --- 0.14688 0.14784 0.16190 0.23395 0.24868 Eigenvalues --- 0.25962 0.26198 0.27146 0.27444 0.27634 Eigenvalues --- 0.27960 0.30811 0.38167 0.38711 0.41902 Eigenvalues --- 0.50326 0.53130 0.63188 0.65392 0.67155 Eigenvalues --- 0.71854 Eigenvectors required to have negative eigenvalues: R16 D17 D10 R19 D20 1 -0.42818 -0.34060 0.33094 -0.28734 -0.24251 D12 D35 A36 R18 D18 1 0.24154 -0.23740 -0.19778 -0.18354 -0.16876 RFO step: Lambda0=8.484070041D-03 Lambda=-3.14393513D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.08993851 RMS(Int)= 0.00572091 Iteration 2 RMS(Cart)= 0.00573124 RMS(Int)= 0.00228368 Iteration 3 RMS(Cart)= 0.00004262 RMS(Int)= 0.00228346 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00228346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79170 0.00183 0.00000 -0.01723 -0.01775 2.77395 R2 2.77225 -0.00006 0.00000 -0.00797 -0.00826 2.76399 R3 2.55814 0.00088 0.00000 0.01801 0.01814 2.57628 R4 2.76842 -0.00005 0.00000 -0.00801 -0.00831 2.76011 R5 2.56696 0.00110 0.00000 0.01758 0.01757 2.58453 R6 2.55133 0.00007 0.00000 0.00453 0.00484 2.55617 R7 2.06025 0.00000 0.00000 -0.00042 -0.00042 2.05983 R8 2.74952 0.00009 0.00000 -0.00661 -0.00597 2.74355 R9 2.05924 0.00000 0.00000 -0.00028 -0.00028 2.05896 R10 2.55047 0.00002 0.00000 0.00450 0.00483 2.55530 R11 2.05904 0.00000 0.00000 0.00012 0.00012 2.05915 R12 2.06000 0.00000 0.00000 -0.00013 -0.00013 2.05987 R13 2.04786 0.00000 0.00000 0.00052 0.00052 2.04838 R14 2.04693 0.00148 0.00000 -0.00180 -0.00156 2.04538 R15 2.05325 -0.00031 0.00000 -0.00071 -0.00019 2.05306 R16 4.53534 0.00977 0.00000 -0.10175 -0.10301 4.43234 R17 2.04944 0.00000 0.00000 0.00119 0.00119 2.05063 R18 4.68209 0.00174 0.00000 -0.06916 -0.06795 4.61413 R19 4.75475 0.00561 0.00000 -0.08370 -0.08418 4.67057 R20 2.68219 -0.00003 0.00000 0.00724 0.00724 2.68943 R21 2.68687 -0.00004 0.00000 0.00524 0.00524 2.69212 A1 2.05063 -0.00012 0.00000 0.00367 0.00384 2.05447 A2 2.11276 0.00033 0.00000 -0.01042 -0.01484 2.09792 A3 2.11249 -0.00017 0.00000 0.00071 0.00372 2.11622 A4 2.05317 -0.00026 0.00000 0.00373 0.00411 2.05727 A5 2.10545 0.00047 0.00000 -0.00984 -0.01431 2.09114 A6 2.11554 -0.00011 0.00000 -0.00062 0.00221 2.11775 A7 2.12361 0.00004 0.00000 -0.00159 -0.00241 2.12120 A8 2.03811 -0.00002 0.00000 0.00325 0.00365 2.04176 A9 2.12141 -0.00003 0.00000 -0.00174 -0.00133 2.12008 A10 2.10725 0.00018 0.00000 -0.00173 -0.00162 2.10563 A11 2.12580 -0.00009 0.00000 -0.00133 -0.00139 2.12441 A12 2.05014 -0.00009 0.00000 0.00306 0.00301 2.05314 A13 2.10686 0.00015 0.00000 -0.00095 -0.00082 2.10604 A14 2.04994 -0.00007 0.00000 0.00304 0.00297 2.05291 A15 2.12638 -0.00008 0.00000 -0.00208 -0.00215 2.12423 A16 2.12428 0.00000 0.00000 -0.00212 -0.00293 2.12136 A17 2.03701 0.00000 0.00000 0.00336 0.00374 2.04075 A18 2.12185 0.00000 0.00000 -0.00131 -0.00092 2.12093 A19 2.12993 0.00112 0.00000 -0.00872 -0.00750 2.12243 A20 2.19299 -0.00231 0.00000 -0.00836 -0.01408 2.17890 A21 1.94715 0.00133 0.00000 0.00341 0.00430 1.95145 A22 2.17860 0.00010 0.00000 -0.00650 -0.00811 2.17049 A23 1.57174 0.00400 0.00000 0.05716 0.05490 1.62665 A24 2.12731 0.00022 0.00000 -0.01176 -0.01091 2.11640 A25 1.94732 -0.00016 0.00000 0.00011 -0.00156 1.94576 A26 1.96542 -0.00170 0.00000 -0.00629 -0.00561 1.95981 A27 1.15436 -0.00231 0.00000 0.03673 0.03753 1.19190 A28 1.95602 0.00042 0.00000 0.04248 0.04537 2.00139 A29 1.80607 0.00026 0.00000 0.09562 0.09373 1.89980 A30 0.87932 -0.00089 0.00000 0.03982 0.04184 0.92116 A31 2.40192 -0.00015 0.00000 0.05573 0.05550 2.45741 A32 1.40795 0.00037 0.00000 0.09222 0.08955 1.49750 A33 2.47754 -0.00104 0.00000 -0.11830 -0.12470 2.35284 A34 1.42522 0.00158 0.00000 0.07961 0.07560 1.50082 A35 2.30301 -0.00005 0.00000 -0.04773 -0.05994 2.24306 A36 1.42245 0.00625 0.00000 -0.10881 -0.11221 1.31025 D1 -0.03093 -0.00007 0.00000 0.04444 0.04466 0.01373 D2 -3.03023 -0.00088 0.00000 0.09716 0.09691 -2.93332 D3 2.98236 0.00034 0.00000 -0.00825 -0.00738 2.97498 D4 -0.01695 -0.00047 0.00000 0.04447 0.04487 0.02792 D5 0.00720 0.00024 0.00000 -0.03542 -0.03568 -0.02848 D6 -3.12478 0.00016 0.00000 -0.02699 -0.02720 3.13120 D7 -3.00611 -0.00021 0.00000 0.01812 0.01838 -2.98773 D8 0.14509 -0.00029 0.00000 0.02655 0.02685 0.17195 D9 -2.95835 -0.00084 0.00000 0.10293 0.10323 -2.85512 D10 0.37150 -0.00201 0.00000 0.19979 0.19924 0.57074 D11 0.05038 -0.00042 0.00000 0.04855 0.04926 0.09964 D12 -2.90296 -0.00158 0.00000 0.14541 0.14527 -2.75769 D13 0.03632 -0.00015 0.00000 -0.02671 -0.02660 0.00972 D14 -3.11661 -0.00023 0.00000 -0.03360 -0.03347 3.13311 D15 3.03476 0.00072 0.00000 -0.08054 -0.08111 2.95365 D16 -0.11817 0.00064 0.00000 -0.08743 -0.08798 -0.20615 D17 -0.46906 0.00191 0.00000 -0.18225 -0.18066 -0.64972 D18 0.91402 0.00038 0.00000 -0.12674 -0.12647 0.78755 D19 2.95536 0.00118 0.00000 -0.09823 -0.09827 2.85710 D20 2.81995 0.00107 0.00000 -0.12794 -0.12664 2.69331 D21 -2.08016 -0.00045 0.00000 -0.07244 -0.07245 -2.15261 D22 -0.03881 0.00034 0.00000 -0.04392 -0.04425 -0.08306 D23 -0.01658 0.00021 0.00000 -0.00290 -0.00312 -0.01970 D24 3.12802 0.00003 0.00000 -0.00493 -0.00499 3.12303 D25 3.13689 0.00029 0.00000 0.00429 0.00402 3.14091 D26 -0.00169 0.00011 0.00000 0.00226 0.00215 0.00045 D27 -0.00915 -0.00005 0.00000 0.01419 0.01419 0.00504 D28 3.13608 -0.00014 0.00000 0.01173 0.01182 -3.13529 D29 3.12956 0.00012 0.00000 0.01612 0.01598 -3.13765 D30 -0.00839 0.00003 0.00000 0.01366 0.01361 0.00522 D31 0.01340 -0.00018 0.00000 0.00607 0.00620 0.01960 D32 -3.13826 -0.00011 0.00000 -0.00274 -0.00264 -3.14091 D33 -3.13199 -0.00009 0.00000 0.00864 0.00868 -3.12332 D34 -0.00048 -0.00001 0.00000 -0.00016 -0.00016 -0.00064 D35 -1.28632 -0.00011 0.00000 -0.17533 -0.17356 -1.45988 D36 2.02669 -0.00120 0.00000 -0.08613 -0.08479 1.94190 D37 -1.37641 0.00282 0.00000 0.04627 0.04870 -1.32771 D38 1.04221 0.00133 0.00000 -0.08854 -0.08911 0.95310 D39 -2.67471 0.00199 0.00000 -0.00906 -0.00665 -2.68136 D40 2.72630 0.00103 0.00000 0.03222 0.03395 2.76025 D41 -1.13826 -0.00046 0.00000 -0.10258 -0.10386 -1.24212 D42 1.42801 0.00020 0.00000 -0.02310 -0.02139 1.40661 D43 1.64321 -0.00176 0.00000 0.02863 0.02264 1.66586 D44 2.06303 -0.00083 0.00000 0.03285 0.02783 2.09086 D45 -0.02928 0.00008 0.00000 -0.12425 -0.11574 -0.14502 D46 -2.74084 -0.00158 0.00000 0.08480 0.08035 -2.66049 Item Value Threshold Converged? Maximum Force 0.009765 0.000450 NO RMS Force 0.001570 0.000300 NO Maximum Displacement 0.555913 0.001800 NO RMS Displacement 0.091118 0.001200 NO Predicted change in Energy= 3.475845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701169 0.848243 -0.518638 2 6 0 -0.635894 -0.592547 -0.791806 3 6 0 -1.746402 -1.424881 -0.336496 4 6 0 -2.811097 -0.893828 0.307027 5 6 0 -2.871361 0.529180 0.588470 6 6 0 -1.867188 1.350729 0.207466 7 6 0 0.386121 1.639054 -0.744551 8 6 0 0.530043 -1.146901 -1.243268 9 1 0 -1.686856 -2.491289 -0.554121 10 1 0 -3.648976 -1.509392 0.632868 11 1 0 -3.749073 0.903379 1.114728 12 1 0 -1.897726 2.420946 0.412125 13 1 0 0.464213 2.632720 -0.318533 14 1 0 1.209579 -0.663416 -1.939552 15 16 0 1.839549 0.010132 0.321276 16 1 0 1.114512 1.479502 -1.529096 17 1 0 0.695402 -2.218726 -1.206030 18 8 0 1.441515 -0.167159 1.676114 19 8 0 3.154674 0.165094 -0.204021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467910 0.000000 3 C 2.508542 1.460588 0.000000 4 C 2.858030 2.455548 1.352670 0.000000 5 C 2.457076 2.856702 2.437099 1.451825 0.000000 6 C 1.462641 2.508177 2.830988 2.436989 1.352209 7 C 1.363311 2.454952 3.755245 4.212305 3.690522 8 C 2.453889 1.367674 2.466112 3.691975 4.211182 9 H 3.482143 2.183171 1.090015 2.134801 3.439739 10 H 3.946388 3.456728 2.136960 1.089555 2.182300 11 H 3.458417 3.945194 3.396695 2.182231 1.089656 12 H 2.184368 3.481783 3.920934 3.439916 2.134910 13 H 2.140681 3.440432 4.620743 4.853404 4.046429 14 H 2.820473 2.174422 3.447817 4.611512 4.946438 15 S 2.804128 2.780286 3.918032 4.737706 4.746944 16 H 2.171683 2.810855 4.247654 4.941098 4.612416 17 H 3.439363 2.142052 2.710846 4.042305 4.846960 18 O 3.230955 3.253800 3.974327 4.526274 4.502083 19 O 3.928510 3.909976 5.154233 6.080535 6.088817 6 7 8 9 10 6 C 0.000000 7 C 2.463101 0.000000 8 C 3.753598 2.833898 0.000000 9 H 3.920923 4.625282 2.682712 0.000000 10 H 3.396472 5.300189 4.595158 2.494590 0.000000 11 H 2.136525 4.593252 5.298549 4.308314 2.462452 12 H 1.090038 2.676792 4.622112 5.010804 4.308498 13 H 2.712122 1.083957 3.891658 5.562200 5.914438 14 H 4.258281 2.721668 1.086434 3.694574 5.562246 15 S 3.943355 2.429367 2.345491 4.411231 5.703503 16 H 3.452935 1.082368 2.705790 4.956352 6.024815 17 H 4.615826 3.897574 1.085145 2.484840 4.770568 18 O 3.925357 3.199356 3.211458 4.490237 5.366846 19 O 5.176306 3.182705 3.112885 5.533476 7.056482 11 12 13 14 15 11 H 0.000000 12 H 2.494824 0.000000 13 H 4.774582 2.481424 0.000000 14 H 6.030895 4.969811 3.748038 0.000000 15 S 5.714906 4.448315 3.029665 2.441695 0.000000 16 H 5.565625 3.705163 1.793952 2.183944 2.471559 17 H 5.906506 5.556015 4.937371 1.794832 2.934203 18 O 5.329485 4.409817 3.573942 3.656926 1.423183 19 O 7.067240 5.567337 3.652515 2.735304 1.424606 16 17 18 19 16 H 0.000000 17 H 3.735896 0.000000 18 O 3.618259 3.615573 0.000000 19 O 2.765095 3.568563 2.565193 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669938 0.729011 -0.662325 2 6 0 -0.658181 -0.738740 -0.644213 3 6 0 -1.803263 -1.423497 -0.049898 4 6 0 -2.851451 -0.737185 0.459997 5 6 0 -2.858947 0.714606 0.453586 6 6 0 -1.821085 1.407381 -0.067350 7 6 0 0.448645 1.419394 -1.023934 8 6 0 0.488851 -1.413492 -0.959745 9 1 0 -1.783222 -2.513327 -0.051456 10 1 0 -3.714805 -1.245162 0.888611 11 1 0 -3.725469 1.217259 0.882340 12 1 0 -1.811897 2.497320 -0.078820 13 1 0 0.561792 2.474271 -0.801688 14 1 0 1.191641 -1.102543 -1.727688 15 16 0 1.830327 -0.017680 0.364447 16 1 0 1.176140 1.081227 -1.750511 17 1 0 0.612528 -2.461966 -0.708856 18 8 0 1.415738 0.091566 1.721514 19 8 0 3.154297 -0.017700 -0.161486 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0060335 0.6960505 0.6488851 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3493337729 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993865 0.109904 0.001280 0.012306 Ang= 12.70 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) = 0.438653157465E-02 A.U. after 18 cycles NFock= 17 Conv=0.59D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003469664 -0.004080146 0.001387396 2 6 -0.002656256 0.002627614 0.003200693 3 6 0.001015014 0.000377426 -0.000471000 4 6 -0.000600984 0.001230761 0.000310897 5 6 -0.000461703 -0.001425381 -0.000107793 6 6 0.001055582 -0.000050833 -0.001168172 7 6 0.002778886 0.003719782 -0.000957611 8 6 0.000404866 -0.004098774 -0.005387406 9 1 0.000101551 0.000022850 0.000113729 10 1 0.000044542 0.000044568 0.000033655 11 1 0.000045744 -0.000046956 0.000053765 12 1 0.000099322 -0.000043418 0.000072454 13 1 -0.000481937 0.000419830 -0.000642656 14 1 -0.000126114 0.000177342 -0.000637083 15 16 0.002417707 0.002702261 0.006901112 16 1 0.000286892 0.000389059 -0.001524088 17 1 -0.000255734 -0.000082190 -0.000252924 18 8 -0.000210322 -0.001418327 0.000514113 19 8 0.000012608 -0.000465470 -0.001439081 ------------------------------------------------------------------- Cartesian Forces: Max 0.006901112 RMS 0.001876849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004364356 RMS 0.000827617 Search for a saddle point. Step number 2 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01327 0.00399 0.00530 0.00666 0.00802 Eigenvalues --- 0.00912 0.01035 0.01270 0.01512 0.01604 Eigenvalues --- 0.01964 0.02065 0.02237 0.02289 0.02499 Eigenvalues --- 0.02719 0.02914 0.03007 0.03034 0.03764 Eigenvalues --- 0.03953 0.06863 0.07645 0.09192 0.10344 Eigenvalues --- 0.10404 0.10927 0.11069 0.11104 0.13676 Eigenvalues --- 0.14687 0.14776 0.16147 0.23360 0.24834 Eigenvalues --- 0.25959 0.26192 0.27142 0.27438 0.27617 Eigenvalues --- 0.27960 0.30775 0.38131 0.38693 0.41892 Eigenvalues --- 0.50326 0.53127 0.63088 0.65383 0.67091 Eigenvalues --- 0.71844 Eigenvectors required to have negative eigenvalues: R16 D10 D17 D12 R19 1 -0.44508 0.35751 -0.33652 0.27315 -0.26873 A36 D20 D35 D18 R18 1 -0.25603 -0.24979 -0.24647 -0.15620 -0.13970 RFO step: Lambda0=1.186638765D-03 Lambda=-8.79524006D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04239365 RMS(Int)= 0.00215529 Iteration 2 RMS(Cart)= 0.00206042 RMS(Int)= 0.00091217 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00091215 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77395 -0.00133 0.00000 -0.02200 -0.02248 2.75147 R2 2.76399 -0.00106 0.00000 -0.01173 -0.01190 2.75209 R3 2.57628 0.00436 0.00000 0.02241 0.02217 2.59846 R4 2.76011 -0.00082 0.00000 -0.01012 -0.01028 2.74983 R5 2.58453 0.00311 0.00000 0.02065 0.02078 2.60531 R6 2.55617 0.00041 0.00000 0.00594 0.00611 2.56229 R7 2.05983 -0.00004 0.00000 -0.00023 -0.00023 2.05960 R8 2.74355 -0.00128 0.00000 -0.00812 -0.00777 2.73578 R9 2.05896 -0.00005 0.00000 -0.00010 -0.00010 2.05886 R10 2.55530 0.00057 0.00000 0.00635 0.00653 2.56183 R11 2.05915 -0.00003 0.00000 -0.00001 -0.00001 2.05914 R12 2.05987 -0.00003 0.00000 -0.00022 -0.00022 2.05966 R13 2.04838 0.00010 0.00000 0.00109 0.00109 2.04947 R14 2.04538 0.00025 0.00000 0.00205 0.00225 2.04763 R15 2.05306 -0.00018 0.00000 0.00088 0.00146 2.05452 R16 4.43234 0.00321 0.00000 -0.07315 -0.07341 4.35893 R17 2.05063 0.00003 0.00000 -0.00007 -0.00007 2.05055 R18 4.61413 0.00178 0.00000 0.02371 0.02423 4.63837 R19 4.67057 0.00239 0.00000 0.01024 0.00976 4.68033 R20 2.68943 0.00072 0.00000 0.00795 0.00795 2.69738 R21 2.69212 0.00049 0.00000 0.00838 0.00838 2.70050 A1 2.05447 0.00005 0.00000 0.00479 0.00495 2.05942 A2 2.09792 0.00025 0.00000 -0.01570 -0.01804 2.07987 A3 2.11622 -0.00023 0.00000 0.00652 0.00841 2.12463 A4 2.05727 0.00017 0.00000 0.00504 0.00533 2.06260 A5 2.09114 0.00006 0.00000 -0.01334 -0.01509 2.07605 A6 2.11775 -0.00014 0.00000 0.00569 0.00706 2.12481 A7 2.12120 0.00007 0.00000 -0.00389 -0.00436 2.11684 A8 2.04176 -0.00007 0.00000 0.00404 0.00427 2.04603 A9 2.12008 0.00001 0.00000 -0.00023 0.00000 2.12008 A10 2.10563 -0.00024 0.00000 -0.00155 -0.00150 2.10413 A11 2.12441 0.00015 0.00000 -0.00194 -0.00196 2.12245 A12 2.05314 0.00009 0.00000 0.00349 0.00347 2.05661 A13 2.10604 -0.00017 0.00000 -0.00114 -0.00109 2.10496 A14 2.05291 0.00005 0.00000 0.00340 0.00337 2.05628 A15 2.12423 0.00011 0.00000 -0.00226 -0.00229 2.12194 A16 2.12136 0.00012 0.00000 -0.00376 -0.00422 2.11714 A17 2.04075 -0.00011 0.00000 0.00484 0.00507 2.04581 A18 2.12093 -0.00001 0.00000 -0.00113 -0.00090 2.12003 A19 2.12243 0.00014 0.00000 -0.01001 -0.01005 2.11238 A20 2.17890 -0.00030 0.00000 -0.01354 -0.01753 2.16137 A21 1.95145 0.00018 0.00000 0.00098 0.00060 1.95204 A22 2.17049 -0.00034 0.00000 -0.00887 -0.00976 2.16073 A23 1.62665 -0.00020 0.00000 -0.00462 -0.00528 1.62136 A24 2.11640 0.00022 0.00000 -0.00532 -0.00491 2.11149 A25 1.94576 0.00029 0.00000 -0.00217 -0.00289 1.94287 A26 1.95981 0.00013 0.00000 0.00852 0.00825 1.96807 A27 1.19190 -0.00023 0.00000 0.01572 0.01557 1.20746 A28 2.00139 -0.00023 0.00000 -0.02299 -0.02360 1.97779 A29 1.89980 -0.00124 0.00000 -0.02288 -0.02387 1.87593 A30 0.92116 -0.00027 0.00000 0.01111 0.01140 0.93256 A31 2.45741 -0.00049 0.00000 -0.02098 -0.02449 2.43292 A32 1.49750 -0.00091 0.00000 -0.02048 -0.02124 1.47625 A33 2.35284 0.00110 0.00000 0.08158 0.08099 2.43382 A34 1.50082 -0.00060 0.00000 -0.01057 -0.01092 1.48990 A35 2.24306 0.00070 0.00000 -0.01570 -0.01986 2.22320 A36 1.31025 0.00056 0.00000 -0.12676 -0.12816 1.18209 D1 0.01373 -0.00013 0.00000 0.02880 0.02911 0.04284 D2 -2.93332 -0.00067 0.00000 0.04282 0.04285 -2.89047 D3 2.97498 0.00025 0.00000 0.00259 0.00354 2.97852 D4 0.02792 -0.00028 0.00000 0.01661 0.01729 0.04521 D5 -0.02848 0.00021 0.00000 -0.02546 -0.02567 -0.05415 D6 3.13120 0.00010 0.00000 -0.02211 -0.02225 3.10895 D7 -2.98773 -0.00023 0.00000 0.00346 0.00347 -2.98426 D8 0.17195 -0.00035 0.00000 0.00682 0.00689 0.17884 D9 -2.85512 -0.00074 0.00000 0.05118 0.05142 -2.80369 D10 0.57074 -0.00085 0.00000 0.15445 0.15414 0.72487 D11 0.09964 -0.00030 0.00000 0.02373 0.02436 0.12401 D12 -2.75769 -0.00041 0.00000 0.12700 0.12708 -2.63061 D13 0.00972 -0.00002 0.00000 -0.01398 -0.01404 -0.00432 D14 3.13311 -0.00004 0.00000 -0.01898 -0.01897 3.11414 D15 2.95365 0.00055 0.00000 -0.03046 -0.03078 2.92286 D16 -0.20615 0.00053 0.00000 -0.03546 -0.03572 -0.24187 D17 -0.64972 0.00128 0.00000 -0.10512 -0.10428 -0.75400 D18 0.78755 0.00050 0.00000 -0.05264 -0.05179 0.73576 D19 2.85710 0.00061 0.00000 -0.04755 -0.04733 2.80977 D20 2.69331 0.00069 0.00000 -0.09042 -0.08971 2.60360 D21 -2.15261 -0.00009 0.00000 -0.03795 -0.03721 -2.18982 D22 -0.08306 0.00002 0.00000 -0.03286 -0.03275 -0.11581 D23 -0.01970 0.00011 0.00000 -0.00573 -0.00582 -0.02552 D24 3.12303 0.00005 0.00000 -0.00549 -0.00550 3.11754 D25 3.14091 0.00013 0.00000 -0.00055 -0.00071 3.14020 D26 0.00045 0.00008 0.00000 -0.00031 -0.00039 0.00007 D27 0.00504 -0.00003 0.00000 0.01020 0.01022 0.01526 D28 -3.13529 -0.00003 0.00000 0.01172 0.01175 -3.12353 D29 -3.13765 0.00003 0.00000 0.00996 0.00991 -3.12774 D30 0.00522 0.00002 0.00000 0.01148 0.01144 0.01666 D31 0.01960 -0.00013 0.00000 0.00598 0.00601 0.02561 D32 -3.14091 -0.00002 0.00000 0.00253 0.00250 -3.13841 D33 -3.12332 -0.00013 0.00000 0.00440 0.00442 -3.11889 D34 -0.00064 -0.00001 0.00000 0.00095 0.00091 0.00027 D35 -1.45988 0.00073 0.00000 -0.11807 -0.11702 -1.57690 D36 1.94190 0.00063 0.00000 -0.02223 -0.02135 1.92055 D37 -1.32771 -0.00020 0.00000 0.00246 0.00329 -1.32442 D38 0.95310 0.00099 0.00000 0.10000 0.09895 1.05204 D39 -2.68136 -0.00001 0.00000 -0.00319 -0.00188 -2.68324 D40 2.76025 -0.00040 0.00000 0.00795 0.00880 2.76905 D41 -1.24212 0.00079 0.00000 0.10548 0.10445 -1.13767 D42 1.40661 -0.00020 0.00000 0.00230 0.00362 1.41023 D43 1.66586 0.00010 0.00000 0.04453 0.04398 1.70984 D44 2.09086 -0.00026 0.00000 0.03860 0.03787 2.12873 D45 -0.14502 0.00081 0.00000 0.07622 0.07551 -0.06950 D46 -2.66049 -0.00094 0.00000 0.02042 0.01901 -2.64148 Item Value Threshold Converged? Maximum Force 0.004364 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.151755 0.001800 NO RMS Displacement 0.043137 0.001200 NO Predicted change in Energy= 1.710940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698516 0.832132 -0.515143 2 6 0 -0.639462 -0.597340 -0.785514 3 6 0 -1.755191 -1.425184 -0.352763 4 6 0 -2.822088 -0.889095 0.289746 5 6 0 -2.864563 0.526155 0.591631 6 6 0 -1.846836 1.341675 0.221520 7 6 0 0.418514 1.602785 -0.736696 8 6 0 0.552476 -1.148369 -1.205498 9 1 0 -1.707063 -2.488675 -0.586290 10 1 0 -3.670225 -1.500352 0.596409 11 1 0 -3.735573 0.906464 1.124588 12 1 0 -1.862846 2.408506 0.444116 13 1 0 0.526935 2.576730 -0.272061 14 1 0 1.200867 -0.692076 -1.949407 15 16 0 1.788113 0.081695 0.304718 16 1 0 1.066215 1.492811 -1.598375 17 1 0 0.733380 -2.215311 -1.125725 18 8 0 1.432720 -0.170549 1.663950 19 8 0 3.103008 0.228836 -0.235244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456014 0.000000 3 C 2.497680 1.455146 0.000000 4 C 2.849566 2.450542 1.355905 0.000000 5 C 2.451598 2.847779 2.435224 1.447713 0.000000 6 C 1.456346 2.496326 2.827315 2.435592 1.355664 7 C 1.375045 2.441771 3.747131 4.214801 3.701646 8 C 2.442121 1.378672 2.475703 3.700089 4.208308 9 H 3.471309 2.180966 1.089892 2.137610 3.437515 10 H 3.937903 3.451183 2.138676 1.089502 2.180790 11 H 3.452239 3.936472 3.397214 2.180699 1.089649 12 H 2.181925 3.470413 3.917114 3.437753 2.137391 13 H 2.145796 3.420356 4.607594 4.852166 4.056240 14 H 2.826302 2.179549 3.438749 4.608339 4.946583 15 S 2.723721 2.746419 3.906145 4.711328 4.682655 16 H 2.173515 2.817589 4.245771 4.935319 4.602344 17 H 3.421994 2.149016 2.723005 4.050155 4.838403 18 O 3.208736 3.236659 3.975427 4.528591 4.483515 19 O 3.859261 3.871879 5.133389 6.052449 6.031917 6 7 8 9 10 6 C 0.000000 7 C 2.473493 0.000000 8 C 3.740775 2.794023 0.000000 9 H 3.917101 4.613106 2.699140 0.000000 10 H 3.397412 5.303246 4.604559 2.495910 0.000000 11 H 2.138286 4.604962 5.295186 4.309167 2.464955 12 H 1.089923 2.692231 4.605037 5.006834 4.309174 13 H 2.720987 1.084532 3.840354 5.545071 5.915487 14 H 4.258821 2.710928 1.087205 3.679934 5.555360 15 S 3.848029 2.296531 2.306645 4.429103 5.690467 16 H 3.438128 1.083560 2.719211 4.956573 6.017472 17 H 4.596165 3.850758 1.085106 2.514256 4.782118 18 O 3.888819 3.152209 3.156690 4.505056 5.380341 19 O 5.093917 3.057072 3.056681 5.535782 7.039774 11 12 13 14 15 11 H 0.000000 12 H 2.495251 0.000000 13 H 4.786375 2.500453 0.000000 14 H 6.031021 4.972816 3.735340 0.000000 15 S 5.644779 4.331626 2.854548 2.454519 0.000000 16 H 5.551171 3.686417 1.795776 2.216999 2.476722 17 H 5.897535 5.530323 4.871859 1.793666 2.904284 18 O 5.306799 4.358931 3.480822 3.658154 1.427389 19 O 7.005320 5.465546 3.485701 2.721134 1.429041 16 17 18 19 16 H 0.000000 17 H 3.752911 0.000000 18 O 3.680198 3.528797 0.000000 19 O 2.757586 3.518799 2.560528 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640915 0.696897 -0.670803 2 6 0 -0.659859 -0.758051 -0.618404 3 6 0 -1.826030 -1.409736 -0.041516 4 6 0 -2.868535 -0.689385 0.440932 5 6 0 -2.834235 0.757808 0.422801 6 6 0 -1.767366 1.416507 -0.092691 7 6 0 0.520721 1.339517 -1.029118 8 6 0 0.503902 -1.450339 -0.877502 9 1 0 -1.835542 -2.499561 -0.034003 10 1 0 -3.753719 -1.172135 0.853747 11 1 0 -3.688692 1.291909 0.837498 12 1 0 -1.725468 2.505474 -0.110811 13 1 0 0.678599 2.384988 -0.787720 14 1 0 1.186228 -1.204648 -1.687491 15 16 0 1.788841 0.016324 0.354749 16 1 0 1.171629 1.007760 -1.829342 17 1 0 0.622912 -2.481249 -0.560458 18 8 0 1.403078 0.089951 1.727048 19 8 0 3.116484 -0.029078 -0.171998 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0429497 0.7085989 0.6594176 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6520899238 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.012736 0.002849 0.005068 Ang= 1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.299684901665E-02 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014219403 -0.011005114 0.002787402 2 6 -0.010271094 0.006803892 0.005513277 3 6 0.003653595 0.000923215 -0.002529239 4 6 -0.001982215 0.004184827 0.001433088 5 6 -0.001881896 -0.004619020 -0.000022585 6 6 0.003963650 0.000467822 -0.003655254 7 6 0.017418920 0.001111761 0.007322147 8 6 0.014211947 0.000490284 0.003453209 9 1 0.000186111 0.000062483 0.000351624 10 1 0.000134998 0.000043134 0.000139176 11 1 0.000140125 -0.000091794 -0.000006329 12 1 0.000011807 -0.000137743 0.000005229 13 1 -0.001038677 0.001318051 -0.001123083 14 1 -0.001082541 -0.000498944 -0.001684391 15 16 -0.008420080 -0.000426229 -0.008856975 16 1 -0.000093750 0.000726141 -0.002830112 17 1 -0.000542748 0.000079078 -0.000093400 18 8 0.001117782 0.000623211 -0.001662234 19 8 -0.001306533 -0.000055057 0.001458452 ------------------------------------------------------------------- Cartesian Forces: Max 0.017418920 RMS 0.004883081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012894655 RMS 0.002268692 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05722 0.00514 0.00629 0.00727 0.00806 Eigenvalues --- 0.00912 0.01033 0.01503 0.01559 0.01918 Eigenvalues --- 0.02045 0.02073 0.02236 0.02308 0.02612 Eigenvalues --- 0.02776 0.02890 0.03018 0.03038 0.03780 Eigenvalues --- 0.03951 0.06884 0.07647 0.09080 0.10294 Eigenvalues --- 0.10402 0.10927 0.11068 0.11102 0.13559 Eigenvalues --- 0.14686 0.14765 0.16100 0.23275 0.24776 Eigenvalues --- 0.25952 0.26185 0.27125 0.27424 0.27592 Eigenvalues --- 0.27960 0.30682 0.37790 0.38665 0.41859 Eigenvalues --- 0.50326 0.53104 0.62889 0.65370 0.66633 Eigenvalues --- 0.71784 Eigenvectors required to have negative eigenvalues: R16 D10 A36 D12 D17 1 -0.43945 0.36641 -0.32064 0.30315 -0.29740 R19 D20 D35 D18 D46 1 -0.27786 -0.24000 -0.23810 -0.12649 0.11707 RFO step: Lambda0=3.702639243D-03 Lambda=-1.49968277D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04111624 RMS(Int)= 0.00104599 Iteration 2 RMS(Cart)= 0.00137548 RMS(Int)= 0.00036258 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00036258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75147 -0.00624 0.00000 0.00767 0.00734 2.75881 R2 2.75209 -0.00333 0.00000 0.00255 0.00245 2.75454 R3 2.59846 0.01289 0.00000 -0.00330 -0.00333 2.59513 R4 2.74983 -0.00273 0.00000 0.00349 0.00339 2.75321 R5 2.60531 0.00879 0.00000 -0.00681 -0.00691 2.59840 R6 2.56229 0.00190 0.00000 -0.00188 -0.00177 2.56052 R7 2.05960 -0.00013 0.00000 0.00004 0.00004 2.05964 R8 2.73578 -0.00400 0.00000 -0.00002 0.00018 2.73596 R9 2.05886 -0.00009 0.00000 0.00001 0.00001 2.05887 R10 2.56183 0.00204 0.00000 -0.00170 -0.00159 2.56024 R11 2.05914 -0.00015 0.00000 -0.00022 -0.00022 2.05891 R12 2.05966 -0.00013 0.00000 0.00000 0.00000 2.05966 R13 2.04947 0.00060 0.00000 -0.00113 -0.00113 2.04834 R14 2.04763 0.00227 0.00000 0.00360 0.00371 2.05134 R15 2.05452 0.00052 0.00000 -0.00182 -0.00171 2.05281 R16 4.35893 -0.00641 0.00000 0.09999 0.09965 4.45857 R17 2.05055 -0.00018 0.00000 -0.00197 -0.00197 2.04859 R18 4.63837 -0.00080 0.00000 0.04871 0.04909 4.68746 R19 4.68033 -0.00493 0.00000 0.01050 0.01048 4.69081 R20 2.69738 -0.00197 0.00000 -0.00697 -0.00697 2.69041 R21 2.70050 -0.00176 0.00000 -0.00646 -0.00646 2.69404 A1 2.05942 0.00099 0.00000 -0.00129 -0.00134 2.05808 A2 2.07987 -0.00097 0.00000 0.01561 0.01439 2.09426 A3 2.12463 -0.00009 0.00000 -0.00881 -0.00790 2.11672 A4 2.06260 0.00046 0.00000 -0.00300 -0.00299 2.05961 A5 2.07605 -0.00056 0.00000 0.01602 0.01473 2.09078 A6 2.12481 0.00002 0.00000 -0.00708 -0.00624 2.11857 A7 2.11684 0.00012 0.00000 0.00282 0.00250 2.11934 A8 2.04603 -0.00008 0.00000 -0.00190 -0.00174 2.04429 A9 2.12008 -0.00004 0.00000 -0.00083 -0.00068 2.11940 A10 2.10413 -0.00075 0.00000 0.00037 0.00036 2.10449 A11 2.12245 0.00041 0.00000 0.00042 0.00042 2.12287 A12 2.05661 0.00035 0.00000 -0.00079 -0.00079 2.05582 A13 2.10496 -0.00088 0.00000 -0.00027 -0.00027 2.10468 A14 2.05628 0.00041 0.00000 -0.00059 -0.00059 2.05570 A15 2.12194 0.00047 0.00000 0.00085 0.00085 2.12280 A16 2.11714 0.00007 0.00000 0.00284 0.00254 2.11967 A17 2.04581 -0.00003 0.00000 -0.00189 -0.00174 2.04407 A18 2.12003 -0.00003 0.00000 -0.00086 -0.00071 2.11932 A19 2.11238 -0.00043 0.00000 0.00275 0.00325 2.11563 A20 2.16137 0.00018 0.00000 0.00873 0.00717 2.16854 A21 1.95204 -0.00085 0.00000 -0.00133 -0.00077 1.95127 A22 2.16073 -0.00080 0.00000 0.00389 0.00327 2.16400 A23 1.62136 -0.00224 0.00000 -0.02403 -0.02455 1.59681 A24 2.11149 -0.00078 0.00000 0.00432 0.00458 2.11607 A25 1.94287 0.00087 0.00000 0.00797 0.00747 1.95033 A26 1.96807 0.00190 0.00000 0.00574 0.00572 1.97379 A27 1.20746 0.00291 0.00000 -0.01902 -0.01892 1.18854 A28 1.97779 -0.00010 0.00000 0.00940 0.00915 1.98693 A29 1.87593 -0.00001 0.00000 -0.01816 -0.01807 1.85786 A30 0.93256 0.00128 0.00000 -0.01999 -0.01947 0.91309 A31 2.43292 0.00030 0.00000 0.00380 0.00334 2.43626 A32 1.47625 0.00027 0.00000 -0.01338 -0.01338 1.46288 A33 2.43382 0.00086 0.00000 -0.00131 -0.00162 2.43220 A34 1.48990 -0.00150 0.00000 -0.02020 -0.02005 1.46985 A35 2.22320 -0.00059 0.00000 0.02487 0.02484 2.24804 A36 1.18209 -0.00491 0.00000 0.07353 0.07276 1.25485 D1 0.04284 -0.00048 0.00000 -0.04063 -0.04055 0.00229 D2 -2.89047 -0.00008 0.00000 -0.07064 -0.07093 -2.96140 D3 2.97852 -0.00085 0.00000 -0.01264 -0.01205 2.96647 D4 0.04521 -0.00045 0.00000 -0.04266 -0.04244 0.00278 D5 -0.05415 0.00016 0.00000 0.02918 0.02914 -0.02501 D6 3.10895 -0.00005 0.00000 0.02418 0.02414 3.13309 D7 -2.98426 0.00064 0.00000 -0.00262 -0.00253 -2.98679 D8 0.17884 0.00043 0.00000 -0.00762 -0.00753 0.17132 D9 -2.80369 -0.00032 0.00000 -0.06070 -0.06094 -2.86463 D10 0.72487 0.00347 0.00000 -0.09334 -0.09366 0.63121 D11 0.12401 -0.00057 0.00000 -0.03056 -0.03054 0.09346 D12 -2.63061 0.00321 0.00000 -0.06320 -0.06327 -2.69388 D13 -0.00432 0.00051 0.00000 0.02660 0.02666 0.02234 D14 3.11414 0.00050 0.00000 0.03077 0.03083 -3.13822 D15 2.92286 0.00003 0.00000 0.06041 0.06019 2.98306 D16 -0.24187 0.00002 0.00000 0.06458 0.06437 -0.17750 D17 -0.75400 -0.00268 0.00000 0.10183 0.10236 -0.65164 D18 0.73576 -0.00119 0.00000 0.06049 0.06087 0.79663 D19 2.80977 -0.00075 0.00000 0.05208 0.05220 2.86197 D20 2.60360 -0.00231 0.00000 0.07005 0.07040 2.67401 D21 -2.18982 -0.00082 0.00000 0.02871 0.02891 -2.16091 D22 -0.11581 -0.00039 0.00000 0.02031 0.02025 -0.09557 D23 -0.02552 -0.00018 0.00000 0.00064 0.00055 -0.02496 D24 3.11754 -0.00003 0.00000 0.00284 0.00280 3.12034 D25 3.14020 -0.00016 0.00000 -0.00369 -0.00379 3.13641 D26 0.00007 -0.00001 0.00000 -0.00149 -0.00154 -0.00147 D27 0.01526 -0.00018 0.00000 -0.01352 -0.01353 0.00173 D28 -3.12353 0.00010 0.00000 -0.01177 -0.01175 -3.13528 D29 -3.12774 -0.00032 0.00000 -0.01563 -0.01570 3.13975 D30 0.01666 -0.00005 0.00000 -0.01389 -0.01391 0.00274 D31 0.02561 0.00013 0.00000 -0.00203 -0.00198 0.02363 D32 -3.13841 0.00035 0.00000 0.00318 0.00322 -3.13519 D33 -3.11889 -0.00015 0.00000 -0.00384 -0.00384 -3.12273 D34 0.00027 0.00007 0.00000 0.00136 0.00136 0.00164 D35 -1.57690 -0.00087 0.00000 0.07602 0.07600 -1.50090 D36 1.92055 0.00255 0.00000 0.04544 0.04535 1.96591 D37 -1.32442 -0.00257 0.00000 -0.02157 -0.02103 -1.34545 D38 1.05204 -0.00095 0.00000 -0.02824 -0.02806 1.02399 D39 -2.68324 -0.00203 0.00000 0.00092 0.00106 -2.68218 D40 2.76905 -0.00113 0.00000 -0.01533 -0.01484 2.75421 D41 -1.13767 0.00049 0.00000 -0.02201 -0.02187 -1.15954 D42 1.41023 -0.00059 0.00000 0.00716 0.00724 1.41748 D43 1.70984 0.00224 0.00000 -0.01639 -0.01702 1.69282 D44 2.12873 0.00083 0.00000 -0.02207 -0.02248 2.10625 D45 -0.06950 -0.00073 0.00000 -0.00991 -0.01039 -0.07990 D46 -2.64148 0.00222 0.00000 -0.02306 -0.02325 -2.66473 Item Value Threshold Converged? Maximum Force 0.012895 0.000450 NO RMS Force 0.002269 0.000300 NO Maximum Displacement 0.169229 0.001800 NO RMS Displacement 0.041089 0.001200 NO Predicted change in Energy= 1.189015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695674 0.840906 -0.508775 2 6 0 -0.631133 -0.592648 -0.777223 3 6 0 -1.737368 -1.424393 -0.322128 4 6 0 -2.810548 -0.889453 0.308791 5 6 0 -2.874023 0.531772 0.577577 6 6 0 -1.862418 1.350525 0.200953 7 6 0 0.405381 1.631104 -0.730531 8 6 0 0.535181 -1.147568 -1.248865 9 1 0 -1.672912 -2.492899 -0.527198 10 1 0 -3.648482 -1.505671 0.633086 11 1 0 -3.755376 0.912315 1.092824 12 1 0 -1.893271 2.421374 0.401618 13 1 0 0.475019 2.628116 -0.310973 14 1 0 1.196273 -0.659156 -1.959121 15 16 0 1.814329 0.038812 0.339511 16 1 0 1.105755 1.487669 -1.547390 17 1 0 0.702249 -2.218156 -1.215277 18 8 0 1.450974 -0.231906 1.689182 19 8 0 3.115909 0.190096 -0.222101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459900 0.000000 3 C 2.500309 1.456938 0.000000 4 C 2.852236 2.453032 1.354966 0.000000 5 C 2.453758 2.851378 2.434755 1.447810 0.000000 6 C 1.457642 2.499763 2.826557 2.434765 1.354823 7 C 1.373285 2.453899 3.754229 4.216112 3.697860 8 C 2.452910 1.375017 2.469809 3.699570 4.216484 9 H 3.474131 2.181460 1.089914 2.136382 3.436833 10 H 3.940729 3.453546 2.138082 1.089507 2.180377 11 H 3.454272 3.939909 3.396270 2.180315 1.089531 12 H 2.181957 3.473757 3.916381 3.436799 2.136219 13 H 2.145639 3.437191 4.617100 4.853076 4.049723 14 H 2.816585 2.177319 3.445517 4.609889 4.941705 15 S 2.768223 2.761543 3.897857 4.717213 4.720204 16 H 2.177652 2.817384 4.250261 4.943029 4.611708 17 H 3.436742 2.147574 2.716525 4.053144 4.854497 18 O 3.254234 3.247839 3.953849 4.527518 4.530394 19 O 3.877357 3.867968 5.115749 6.047327 6.052727 6 7 8 9 10 6 C 0.000000 7 C 2.467651 0.000000 8 C 3.753788 2.829583 0.000000 9 H 3.916379 4.622559 2.684473 0.000000 10 H 3.396265 5.304019 4.601414 2.494745 0.000000 11 H 2.137931 4.599259 5.304291 4.307738 2.463624 12 H 1.089925 2.681435 4.621561 5.006129 4.307670 13 H 2.712549 1.083932 3.890893 5.557441 5.914618 14 H 4.249745 2.716660 1.086302 3.693946 5.559476 15 S 3.906182 2.380235 2.359376 4.395633 5.684533 16 H 3.447545 1.085521 2.712774 4.960514 6.026386 17 H 4.617219 3.891004 1.084066 2.488037 4.780475 18 O 3.962005 3.227861 3.210800 4.447819 5.361181 19 O 5.129261 3.111586 3.082815 5.497668 7.025949 11 12 13 14 15 11 H 0.000000 12 H 2.494485 0.000000 13 H 4.776072 2.481799 0.000000 14 H 6.025174 4.960649 3.747367 0.000000 15 S 5.687891 4.407580 2.986867 2.480497 0.000000 16 H 5.561686 3.696565 1.796434 2.187824 2.482269 17 H 5.915877 5.556646 4.935154 1.796620 2.957700 18 O 5.363857 4.458889 3.623925 3.682056 1.423702 19 O 7.033149 5.519014 3.595294 2.724605 1.425625 16 17 18 19 16 H 0.000000 17 H 3.742493 0.000000 18 O 3.681238 3.597452 0.000000 19 O 2.735107 3.551314 2.569649 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658396 0.736737 -0.640383 2 6 0 -0.651628 -0.723121 -0.649199 3 6 0 -1.794702 -1.416086 -0.069673 4 6 0 -2.849157 -0.735292 0.440795 5 6 0 -2.855375 0.712460 0.452147 6 6 0 -1.807946 1.410366 -0.049217 7 6 0 0.476117 1.430570 -0.982999 8 6 0 0.493917 -1.398917 -0.998051 9 1 0 -1.773286 -2.505731 -0.080910 10 1 0 -3.714276 -1.250254 0.857220 11 1 0 -3.723775 1.213255 0.878951 12 1 0 -1.795660 2.500199 -0.042246 13 1 0 0.584180 2.482760 -0.746085 14 1 0 1.179775 -1.071272 -1.774130 15 16 0 1.809990 -0.000560 0.372791 16 1 0 1.175701 1.116429 -1.751279 17 1 0 0.616072 -2.452220 -0.772598 18 8 0 1.426117 -0.012208 1.743715 19 8 0 3.120690 -0.003355 -0.187978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0022257 0.7013884 0.6550036 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7023293818 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999681 -0.024761 -0.002330 -0.004300 Ang= -2.89 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) = 0.401338099903E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000345108 0.000074481 0.000036781 2 6 0.000587927 -0.000304775 -0.000333471 3 6 -0.000152927 -0.000124415 0.000081985 4 6 0.000054852 -0.000182524 -0.000104401 5 6 0.000037035 0.000188847 0.000037256 6 6 -0.000143375 0.000058754 0.000135863 7 6 0.000115762 -0.000075892 -0.000147595 8 6 -0.000868384 0.000188486 -0.000256729 9 1 0.000030236 -0.000024689 0.000090885 10 1 0.000004203 -0.000018241 0.000016957 11 1 -0.000017814 0.000016106 -0.000023424 12 1 -0.000015434 0.000000303 0.000010069 13 1 0.000084934 -0.000039724 0.000047963 14 1 0.000175507 0.000037105 0.000264743 15 16 0.000295468 0.000140521 -0.000103165 16 1 0.000075715 -0.000014104 -0.000018236 17 1 -0.000072660 0.000031923 0.000055899 18 8 0.000053377 -0.000021193 -0.000031491 19 8 0.000100685 0.000069032 0.000240112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868384 RMS 0.000191091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506222 RMS 0.000110912 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05965 0.00522 0.00620 0.00669 0.00724 Eigenvalues --- 0.00884 0.01025 0.01482 0.01538 0.01951 Eigenvalues --- 0.02063 0.02205 0.02241 0.02332 0.02570 Eigenvalues --- 0.02824 0.03005 0.03032 0.03140 0.03804 Eigenvalues --- 0.03964 0.06896 0.07651 0.09149 0.10373 Eigenvalues --- 0.10403 0.10927 0.11069 0.11105 0.13660 Eigenvalues --- 0.14687 0.14777 0.16161 0.23343 0.24824 Eigenvalues --- 0.25957 0.26193 0.27136 0.27433 0.27613 Eigenvalues --- 0.27960 0.30735 0.37941 0.38688 0.41879 Eigenvalues --- 0.50326 0.53118 0.63014 0.65382 0.66785 Eigenvalues --- 0.71804 Eigenvectors required to have negative eigenvalues: R16 D10 A36 D17 D12 1 -0.46098 0.35467 -0.31155 -0.31063 0.28740 R19 D20 D35 D18 A27 1 -0.26160 -0.24788 -0.22517 -0.13198 0.10985 RFO step: Lambda0=1.723862981D-06 Lambda=-2.90284678D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00741095 RMS(Int)= 0.00004119 Iteration 2 RMS(Cart)= 0.00004988 RMS(Int)= 0.00001341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75881 0.00012 0.00000 0.00014 0.00015 2.75896 R2 2.75454 0.00017 0.00000 -0.00048 -0.00048 2.75407 R3 2.59513 0.00028 0.00000 0.00127 0.00128 2.59641 R4 2.75321 0.00018 0.00000 0.00069 0.00069 2.75390 R5 2.59840 -0.00051 0.00000 -0.00095 -0.00094 2.59746 R6 2.56052 -0.00004 0.00000 -0.00007 -0.00007 2.56044 R7 2.05964 0.00001 0.00000 -0.00005 -0.00005 2.05959 R8 2.73596 0.00023 0.00000 0.00045 0.00045 2.73642 R9 2.05887 0.00001 0.00000 0.00003 0.00003 2.05890 R10 2.56024 -0.00003 0.00000 0.00011 0.00011 2.56036 R11 2.05891 0.00001 0.00000 0.00001 0.00001 2.05893 R12 2.05966 0.00000 0.00000 -0.00009 -0.00009 2.05957 R13 2.04834 -0.00001 0.00000 -0.00006 -0.00006 2.04827 R14 2.05134 0.00005 0.00000 0.00024 0.00023 2.05157 R15 2.05281 0.00005 0.00000 -0.00056 -0.00056 2.05226 R16 4.45857 0.00039 0.00000 0.01904 0.01901 4.47759 R17 2.04859 -0.00004 0.00000 -0.00010 -0.00010 2.04848 R18 4.68746 -0.00016 0.00000 0.00039 0.00040 4.68786 R19 4.69081 0.00000 0.00000 -0.00817 -0.00818 4.68263 R20 2.69041 -0.00004 0.00000 0.00019 0.00019 2.69059 R21 2.69404 0.00000 0.00000 -0.00012 -0.00012 2.69392 A1 2.05808 0.00005 0.00000 0.00101 0.00101 2.05909 A2 2.09426 -0.00023 0.00000 -0.00341 -0.00343 2.09083 A3 2.11672 0.00018 0.00000 0.00222 0.00223 2.11896 A4 2.05961 -0.00003 0.00000 -0.00051 -0.00051 2.05910 A5 2.09078 0.00006 0.00000 0.00032 0.00031 2.09108 A6 2.11857 -0.00004 0.00000 0.00005 0.00006 2.11863 A7 2.11934 -0.00003 0.00000 -0.00035 -0.00035 2.11899 A8 2.04429 0.00003 0.00000 0.00029 0.00029 2.04458 A9 2.11940 0.00000 0.00000 0.00010 0.00010 2.11950 A10 2.10449 0.00004 0.00000 0.00030 0.00030 2.10479 A11 2.12287 -0.00003 0.00000 -0.00014 -0.00014 2.12272 A12 2.05582 -0.00001 0.00000 -0.00016 -0.00016 2.05566 A13 2.10468 0.00002 0.00000 0.00015 0.00015 2.10483 A14 2.05570 0.00000 0.00000 -0.00006 -0.00006 2.05563 A15 2.12280 -0.00002 0.00000 -0.00009 -0.00009 2.12271 A16 2.11967 -0.00006 0.00000 -0.00071 -0.00072 2.11896 A17 2.04407 0.00005 0.00000 0.00044 0.00045 2.04451 A18 2.11932 0.00001 0.00000 0.00025 0.00025 2.11957 A19 2.11563 0.00001 0.00000 0.00014 0.00015 2.11578 A20 2.16854 0.00004 0.00000 -0.00241 -0.00246 2.16607 A21 1.95127 -0.00004 0.00000 0.00012 0.00014 1.95141 A22 2.16400 0.00024 0.00000 0.00286 0.00284 2.16684 A23 1.59681 0.00024 0.00000 -0.00321 -0.00322 1.59359 A24 2.11607 -0.00015 0.00000 -0.00115 -0.00114 2.11493 A25 1.95033 -0.00004 0.00000 0.00103 0.00101 1.95134 A26 1.97379 -0.00007 0.00000 0.00477 0.00477 1.97856 A27 1.18854 -0.00014 0.00000 -0.00245 -0.00247 1.18608 A28 1.98693 -0.00003 0.00000 -0.00506 -0.00506 1.98187 A29 1.85786 0.00025 0.00000 0.01530 0.01529 1.87314 A30 0.91309 -0.00007 0.00000 -0.00115 -0.00115 0.91194 A31 2.43626 -0.00002 0.00000 -0.00574 -0.00576 2.43050 A32 1.46288 0.00019 0.00000 0.01380 0.01381 1.47669 A33 2.43220 0.00004 0.00000 -0.00085 -0.00087 2.43133 A34 1.46985 0.00013 0.00000 0.00187 0.00191 1.47176 A35 2.24804 -0.00016 0.00000 -0.00383 -0.00385 2.24418 A36 1.25485 0.00009 0.00000 -0.00936 -0.00941 1.24544 D1 0.00229 -0.00002 0.00000 -0.00450 -0.00450 -0.00221 D2 -2.96140 0.00001 0.00000 -0.00360 -0.00360 -2.96500 D3 2.96647 -0.00001 0.00000 -0.00542 -0.00541 2.96106 D4 0.00278 0.00002 0.00000 -0.00452 -0.00451 -0.00174 D5 -0.02501 -0.00001 0.00000 -0.00006 -0.00006 -0.02508 D6 3.13309 0.00000 0.00000 0.00126 0.00126 3.13435 D7 -2.98679 0.00003 0.00000 0.00147 0.00147 -2.98532 D8 0.17132 0.00003 0.00000 0.00280 0.00280 0.17411 D9 -2.86463 0.00000 0.00000 0.00561 0.00559 -2.85904 D10 0.63121 -0.00002 0.00000 0.01328 0.01326 0.64448 D11 0.09346 0.00000 0.00000 0.00450 0.00450 0.09796 D12 -2.69388 -0.00002 0.00000 0.01217 0.01217 -2.68171 D13 0.02234 0.00004 0.00000 0.00558 0.00558 0.02792 D14 -3.13822 0.00006 0.00000 0.00798 0.00798 -3.13024 D15 2.98306 0.00001 0.00000 0.00469 0.00469 2.98775 D16 -0.17750 0.00004 0.00000 0.00709 0.00709 -0.17041 D17 -0.65164 0.00014 0.00000 0.00961 0.00963 -0.64201 D18 0.79663 -0.00004 0.00000 -0.00304 -0.00304 0.79359 D19 2.86197 0.00000 0.00000 0.00012 0.00012 2.86209 D20 2.67401 0.00017 0.00000 0.01060 0.01062 2.68462 D21 -2.16091 0.00000 0.00000 -0.00205 -0.00205 -2.16296 D22 -0.09557 0.00003 0.00000 0.00111 0.00111 -0.09446 D23 -0.02496 -0.00002 0.00000 -0.00198 -0.00198 -0.02694 D24 3.12034 0.00000 0.00000 0.00015 0.00015 3.12049 D25 3.13641 -0.00005 0.00000 -0.00448 -0.00448 3.13193 D26 -0.00147 -0.00003 0.00000 -0.00236 -0.00236 -0.00383 D27 0.00173 -0.00001 0.00000 -0.00285 -0.00285 -0.00112 D28 -3.13528 0.00000 0.00000 -0.00231 -0.00231 -3.13759 D29 3.13975 -0.00003 0.00000 -0.00490 -0.00490 3.13485 D30 0.00274 -0.00002 0.00000 -0.00435 -0.00435 -0.00161 D31 0.02363 0.00003 0.00000 0.00381 0.00381 0.02743 D32 -3.13519 0.00002 0.00000 0.00243 0.00243 -3.13276 D33 -3.12273 0.00002 0.00000 0.00324 0.00324 -3.11949 D34 0.00164 0.00001 0.00000 0.00186 0.00186 0.00350 D35 -1.50090 -0.00017 0.00000 -0.01541 -0.01542 -1.51632 D36 1.96591 -0.00019 0.00000 -0.00843 -0.00844 1.95747 D37 -1.34545 -0.00005 0.00000 -0.00166 -0.00167 -1.34713 D38 1.02399 -0.00004 0.00000 -0.00252 -0.00252 1.02147 D39 -2.68218 -0.00001 0.00000 0.00458 0.00461 -2.67758 D40 2.75421 0.00001 0.00000 -0.00020 -0.00021 2.75400 D41 -1.15954 0.00002 0.00000 -0.00106 -0.00105 -1.16059 D42 1.41748 0.00005 0.00000 0.00604 0.00607 1.42355 D43 1.69282 -0.00018 0.00000 0.00293 0.00291 1.69573 D44 2.10625 -0.00007 0.00000 0.00355 0.00353 2.10978 D45 -0.07990 0.00003 0.00000 0.01330 0.01330 -0.06660 D46 -2.66473 0.00008 0.00000 0.01964 0.01961 -2.64511 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.045681 0.001800 NO RMS Displacement 0.007421 0.001200 NO Predicted change in Energy=-1.369918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695485 0.838504 -0.507776 2 6 0 -0.633287 -0.594645 -0.779350 3 6 0 -1.739232 -1.425871 -0.321445 4 6 0 -2.812013 -0.889341 0.308720 5 6 0 -2.874691 0.532406 0.576219 6 6 0 -1.861085 1.349901 0.202035 7 6 0 0.410412 1.623661 -0.727523 8 6 0 0.530475 -1.150062 -1.255236 9 1 0 -1.673707 -2.495190 -0.521733 10 1 0 -3.649591 -1.504901 0.635225 11 1 0 -3.756950 0.914226 1.088982 12 1 0 -1.890212 2.420568 0.403677 13 1 0 0.487132 2.617813 -0.302536 14 1 0 1.196299 -0.660198 -1.959597 15 16 0 1.815628 0.045100 0.336682 16 1 0 1.103025 1.482766 -1.551573 17 1 0 0.694979 -2.221056 -1.223794 18 8 0 1.447690 -0.227113 1.684915 19 8 0 3.120479 0.214270 -0.211928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459978 0.000000 3 C 2.500303 1.457301 0.000000 4 C 2.851632 2.453077 1.354929 0.000000 5 C 2.453096 2.851614 2.435142 1.448050 0.000000 6 C 1.457389 2.500373 2.827329 2.435129 1.354884 7 C 1.373962 2.452117 3.753067 4.215805 3.698984 8 C 2.452767 1.374517 2.469738 3.699481 4.216643 9 H 3.474280 2.181951 1.089886 2.136385 3.437179 10 H 3.940144 3.453647 2.137975 1.089521 2.180498 11 H 3.453684 3.940130 3.396549 2.180498 1.089538 12 H 2.181982 3.474323 3.917102 3.437184 2.136381 13 H 2.146311 3.435488 4.616105 4.853671 4.052529 14 H 2.816512 2.178226 3.447773 4.611327 4.942229 15 S 2.765554 2.766222 3.903064 4.721125 4.721646 16 H 2.176976 2.815448 4.248742 4.941165 4.610088 17 H 3.436129 2.146401 2.715131 4.052291 4.854292 18 O 3.246018 3.246251 3.952084 4.525211 4.526484 19 O 3.877986 3.881632 5.130189 6.056690 6.055117 6 7 8 9 10 6 C 0.000000 7 C 2.469559 0.000000 8 C 3.754066 2.826028 0.000000 9 H 3.917100 4.620696 2.684365 0.000000 10 H 3.396513 5.303641 4.601381 2.494663 0.000000 11 H 2.137941 4.601076 5.304588 4.307948 2.463655 12 H 1.089878 2.684687 4.621808 5.006788 4.307938 13 H 2.715937 1.083899 3.886694 5.555184 5.915120 14 H 4.249794 2.711390 1.086008 3.697510 5.561410 15 S 3.903698 2.366226 2.369437 4.400614 5.688607 16 H 3.446555 1.085644 2.710610 4.959329 6.024583 17 H 4.617163 3.887045 1.084011 2.485702 4.779553 18 O 3.953973 3.212658 3.215215 4.444838 5.358812 19 O 5.126110 3.097852 3.107734 5.515556 7.036125 11 12 13 14 15 11 H 0.000000 12 H 2.494678 0.000000 13 H 4.780247 2.487852 0.000000 14 H 6.025556 4.960115 3.740872 0.000000 15 S 5.689900 4.402339 2.965190 2.480708 0.000000 16 H 5.560137 3.696207 1.796594 2.183455 2.477942 17 H 5.915962 5.556667 4.930169 1.796943 2.970926 18 O 5.361536 4.448975 3.600866 3.678753 1.423800 19 O 7.034297 5.509423 3.566475 2.742537 1.425562 16 17 18 19 16 H 0.000000 17 H 3.740620 0.000000 18 O 3.676593 3.605963 0.000000 19 O 2.733834 3.582978 2.567304 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655276 0.729883 -0.644172 2 6 0 -0.656896 -0.730095 -0.644772 3 6 0 -1.802702 -1.412724 -0.057516 4 6 0 -2.853965 -0.722173 0.446288 5 6 0 -2.853319 0.725876 0.444988 6 6 0 -1.800933 1.414604 -0.058846 7 6 0 0.486802 1.411498 -0.988888 8 6 0 0.483366 -1.414526 -0.992124 9 1 0 -1.784830 -2.502462 -0.055376 10 1 0 -3.720959 -1.229216 0.868525 11 1 0 -3.720562 1.234436 0.864928 12 1 0 -1.782394 2.504325 -0.059359 13 1 0 0.606100 2.462936 -0.754192 14 1 0 1.175540 -1.093500 -1.764944 15 16 0 1.811286 -0.001994 0.370086 16 1 0 1.177679 1.089952 -1.762141 17 1 0 0.598504 -2.467223 -0.760493 18 8 0 1.422379 -0.002873 1.739743 19 8 0 3.126106 0.005198 -0.180752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0061665 0.7009697 0.6544277 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7108762210 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004020 0.000137 0.001317 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) = 0.400362709695E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454459 -0.000327727 0.000088593 2 6 0.000208155 -0.000012276 -0.000117791 3 6 0.000028759 0.000029198 0.000021347 4 6 0.000031841 0.000038161 0.000031517 5 6 -0.000021068 -0.000070063 0.000003218 6 6 0.000085676 -0.000026117 -0.000056663 7 6 0.000299751 0.000156151 0.000096712 8 6 -0.000183536 0.000120691 0.000096438 9 1 -0.000021812 0.000006304 -0.000041188 10 1 -0.000008014 0.000002764 -0.000011230 11 1 0.000004558 -0.000004987 0.000011337 12 1 0.000007551 -0.000000448 0.000004541 13 1 -0.000062180 0.000097524 -0.000054398 14 1 -0.000048737 -0.000036632 0.000086370 15 16 -0.000116186 0.000072284 -0.000063827 16 1 0.000128280 0.000056996 -0.000144387 17 1 0.000024287 0.000031214 0.000006003 18 8 -0.000033296 -0.000056127 0.000125976 19 8 0.000130432 -0.000076911 -0.000082568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454459 RMS 0.000112972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415191 RMS 0.000063881 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05898 0.00522 0.00593 0.00716 0.00880 Eigenvalues --- 0.00944 0.01030 0.01449 0.01541 0.01951 Eigenvalues --- 0.02070 0.02196 0.02237 0.02324 0.02544 Eigenvalues --- 0.02816 0.03009 0.03034 0.03146 0.03805 Eigenvalues --- 0.03964 0.06898 0.07653 0.09150 0.10381 Eigenvalues --- 0.10404 0.10927 0.11069 0.11105 0.13654 Eigenvalues --- 0.14687 0.14777 0.16160 0.23353 0.24819 Eigenvalues --- 0.25957 0.26193 0.27136 0.27434 0.27614 Eigenvalues --- 0.27960 0.30736 0.37962 0.38693 0.41881 Eigenvalues --- 0.50326 0.53135 0.63069 0.65384 0.66793 Eigenvalues --- 0.71806 Eigenvectors required to have negative eigenvalues: R16 D10 A36 D17 D12 1 -0.45911 0.35516 -0.31215 -0.30989 0.28729 R19 D20 D35 D18 D46 1 -0.26336 -0.24567 -0.22661 -0.13366 0.11203 RFO step: Lambda0=1.204655154D-08 Lambda=-4.05863093D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00251453 RMS(Int)= 0.00000774 Iteration 2 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75896 -0.00010 0.00000 -0.00029 -0.00029 2.75867 R2 2.75407 -0.00009 0.00000 -0.00017 -0.00017 2.75390 R3 2.59641 0.00042 0.00000 0.00050 0.00050 2.59691 R4 2.75390 -0.00003 0.00000 -0.00003 -0.00003 2.75387 R5 2.59746 -0.00025 0.00000 -0.00029 -0.00029 2.59717 R6 2.56044 -0.00002 0.00000 -0.00001 -0.00001 2.56043 R7 2.05959 0.00000 0.00000 0.00002 0.00002 2.05960 R8 2.73642 -0.00007 0.00000 -0.00014 -0.00014 2.73628 R9 2.05890 0.00000 0.00000 0.00003 0.00003 2.05892 R10 2.56036 0.00002 0.00000 0.00006 0.00006 2.56042 R11 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R12 2.05957 0.00000 0.00000 0.00002 0.00002 2.05959 R13 2.04827 0.00006 0.00000 0.00018 0.00018 2.04845 R14 2.05157 0.00012 0.00000 0.00040 0.00040 2.05197 R15 2.05226 -0.00007 0.00000 -0.00019 -0.00019 2.05207 R16 4.47759 0.00000 0.00000 -0.00367 -0.00367 4.47392 R17 2.04848 -0.00003 0.00000 0.00001 0.00001 2.04849 R18 4.68786 -0.00006 0.00000 -0.00247 -0.00247 4.68539 R19 4.68263 0.00008 0.00000 0.00241 0.00241 4.68504 R20 2.69059 0.00014 0.00000 0.00037 0.00037 2.69096 R21 2.69392 0.00014 0.00000 0.00036 0.00036 2.69428 A1 2.05909 0.00003 0.00000 0.00002 0.00002 2.05911 A2 2.09083 -0.00003 0.00000 0.00030 0.00030 2.09114 A3 2.11896 0.00001 0.00000 -0.00040 -0.00040 2.11856 A4 2.05910 -0.00002 0.00000 0.00001 0.00001 2.05910 A5 2.09108 0.00007 0.00000 0.00006 0.00006 2.09114 A6 2.11863 -0.00006 0.00000 -0.00011 -0.00011 2.11852 A7 2.11899 0.00002 0.00000 0.00004 0.00004 2.11902 A8 2.04458 -0.00001 0.00000 -0.00002 -0.00002 2.04455 A9 2.11950 -0.00001 0.00000 -0.00002 -0.00002 2.11948 A10 2.10479 -0.00001 0.00000 -0.00002 -0.00002 2.10477 A11 2.12272 0.00001 0.00000 0.00000 0.00000 2.12272 A12 2.05566 0.00000 0.00000 0.00003 0.00003 2.05569 A13 2.10483 -0.00002 0.00000 -0.00006 -0.00006 2.10477 A14 2.05563 0.00001 0.00000 0.00005 0.00005 2.05568 A15 2.12271 0.00001 0.00000 0.00002 0.00002 2.12273 A16 2.11896 0.00000 0.00000 0.00007 0.00007 2.11902 A17 2.04451 -0.00001 0.00000 0.00002 0.00002 2.04453 A18 2.11957 0.00000 0.00000 -0.00007 -0.00007 2.11950 A19 2.11578 0.00002 0.00000 -0.00058 -0.00058 2.11520 A20 2.16607 -0.00006 0.00000 0.00074 0.00074 2.16681 A21 1.95141 0.00003 0.00000 -0.00038 -0.00038 1.95103 A22 2.16684 0.00002 0.00000 -0.00003 -0.00003 2.16680 A23 1.59359 0.00005 0.00000 0.00094 0.00094 1.59453 A24 2.11493 -0.00003 0.00000 0.00019 0.00019 2.11511 A25 1.95134 0.00001 0.00000 -0.00034 -0.00034 1.95099 A26 1.97856 -0.00002 0.00000 -0.00098 -0.00098 1.97758 A27 1.18608 0.00003 0.00000 0.00053 0.00053 1.18661 A28 1.98187 -0.00003 0.00000 -0.00156 -0.00157 1.98031 A29 1.87314 -0.00006 0.00000 -0.00348 -0.00349 1.86965 A30 0.91194 0.00002 0.00000 0.00041 0.00041 0.91235 A31 2.43050 -0.00004 0.00000 -0.00134 -0.00135 2.42916 A32 1.47669 -0.00003 0.00000 -0.00232 -0.00232 1.47436 A33 2.43133 0.00004 0.00000 0.00023 0.00023 2.43156 A34 1.47176 0.00000 0.00000 0.00392 0.00392 1.47568 A35 2.24418 0.00001 0.00000 -0.00026 -0.00028 2.24390 A36 1.24544 -0.00003 0.00000 0.00112 0.00112 1.24656 D1 -0.00221 0.00000 0.00000 0.00122 0.00122 -0.00099 D2 -2.96500 0.00002 0.00000 0.00149 0.00149 -2.96351 D3 2.96106 -0.00001 0.00000 0.00073 0.00073 2.96179 D4 -0.00174 0.00001 0.00000 0.00101 0.00101 -0.00073 D5 -0.02508 0.00001 0.00000 0.00016 0.00016 -0.02492 D6 3.13435 -0.00001 0.00000 -0.00045 -0.00045 3.13391 D7 -2.98532 0.00002 0.00000 0.00058 0.00058 -2.98474 D8 0.17411 0.00001 0.00000 -0.00003 -0.00003 0.17408 D9 -2.85904 -0.00005 0.00000 -0.00251 -0.00251 -2.86154 D10 0.64448 -0.00001 0.00000 -0.00163 -0.00163 0.64284 D11 0.09796 -0.00006 0.00000 -0.00296 -0.00296 0.09500 D12 -2.68171 -0.00002 0.00000 -0.00209 -0.00209 -2.68380 D13 0.02792 -0.00001 0.00000 -0.00170 -0.00170 0.02622 D14 -3.13024 -0.00003 0.00000 -0.00205 -0.00205 -3.13228 D15 2.98775 -0.00001 0.00000 -0.00196 -0.00196 2.98578 D16 -0.17041 -0.00003 0.00000 -0.00231 -0.00231 -0.17272 D17 -0.64201 -0.00003 0.00000 -0.00090 -0.00090 -0.64291 D18 0.79359 -0.00002 0.00000 0.00030 0.00030 0.79390 D19 2.86209 -0.00002 0.00000 -0.00016 -0.00016 2.86192 D20 2.68462 -0.00002 0.00000 -0.00062 -0.00062 2.68400 D21 -2.16296 -0.00001 0.00000 0.00058 0.00058 -2.16238 D22 -0.09446 -0.00001 0.00000 0.00011 0.00011 -0.09435 D23 -0.02694 0.00001 0.00000 0.00079 0.00079 -0.02616 D24 3.12049 0.00000 0.00000 0.00022 0.00022 3.12070 D25 3.13193 0.00002 0.00000 0.00114 0.00114 3.13307 D26 -0.00383 0.00001 0.00000 0.00057 0.00057 -0.00326 D27 -0.00112 0.00000 0.00000 0.00066 0.00066 -0.00046 D28 -3.13759 0.00000 0.00000 0.00044 0.00044 -3.13714 D29 3.13485 0.00002 0.00000 0.00121 0.00121 3.13607 D30 -0.00161 0.00002 0.00000 0.00099 0.00099 -0.00062 D31 0.02743 -0.00001 0.00000 -0.00112 -0.00112 0.02631 D32 -3.13276 0.00000 0.00000 -0.00049 -0.00049 -3.13326 D33 -3.11949 -0.00001 0.00000 -0.00089 -0.00089 -3.12038 D34 0.00350 0.00001 0.00000 -0.00026 -0.00026 0.00324 D35 -1.51632 0.00006 0.00000 0.00223 0.00223 -1.51409 D36 1.95747 0.00010 0.00000 0.00309 0.00309 1.96056 D37 -1.34713 -0.00005 0.00000 0.00030 0.00030 -1.34682 D38 1.02147 0.00001 0.00000 0.00088 0.00087 1.02234 D39 -2.67758 -0.00008 0.00000 -0.00618 -0.00617 -2.68375 D40 2.75400 -0.00003 0.00000 -0.00010 -0.00010 2.75390 D41 -1.16059 0.00002 0.00000 0.00048 0.00047 -1.16012 D42 1.42355 -0.00007 0.00000 -0.00658 -0.00657 1.41697 D43 1.69573 -0.00003 0.00000 -0.00091 -0.00091 1.69482 D44 2.10978 -0.00006 0.00000 -0.00078 -0.00078 2.10900 D45 -0.06660 -0.00001 0.00000 0.00096 0.00096 -0.06564 D46 -2.64511 -0.00010 0.00000 -0.00677 -0.00677 -2.65189 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.018784 0.001800 NO RMS Displacement 0.002515 0.001200 NO Predicted change in Energy=-2.023175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696091 0.839295 -0.508524 2 6 0 -0.632903 -0.593795 -0.779360 3 6 0 -1.738637 -1.425442 -0.321769 4 6 0 -2.811244 -0.889536 0.309208 5 6 0 -2.874350 0.532054 0.577036 6 6 0 -1.861616 1.350124 0.201638 7 6 0 0.409228 1.625618 -0.728679 8 6 0 0.531409 -1.148832 -1.253895 9 1 0 -1.673262 -2.494550 -0.523268 10 1 0 -3.648580 -1.505479 0.635656 11 1 0 -3.756223 0.913372 1.090829 12 1 0 -1.891282 2.420816 0.403119 13 1 0 0.483410 2.620918 -0.305693 14 1 0 1.197141 -0.659338 -1.958445 15 16 0 1.815327 0.045233 0.336954 16 1 0 1.103322 1.484773 -1.551771 17 1 0 0.696630 -2.219699 -1.221746 18 8 0 1.446052 -0.229023 1.684611 19 8 0 3.121534 0.204330 -0.211941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459826 0.000000 3 C 2.500163 1.457283 0.000000 4 C 2.851564 2.453082 1.354921 0.000000 5 C 2.453090 2.851566 2.435053 1.447976 0.000000 6 C 1.457300 2.500182 2.827162 2.435045 1.354914 7 C 1.374228 2.452427 3.753380 4.215999 3.699007 8 C 2.452546 1.374362 2.469510 3.699169 4.216263 9 H 3.474134 2.181926 1.089894 2.136373 3.437094 10 H 3.940090 3.453657 2.137978 1.089535 2.180461 11 H 3.453668 3.940087 3.396489 2.180458 1.089535 12 H 2.181922 3.474141 3.916946 3.437089 2.136373 13 H 2.146286 3.435825 4.616360 4.853466 4.051804 14 H 2.816469 2.177980 3.447378 4.611116 4.942177 15 S 2.766331 2.765564 3.902238 4.720140 4.720985 16 H 2.177818 2.816299 4.249586 4.942106 4.611005 17 H 3.435958 2.146376 2.715019 4.051954 4.853830 18 O 3.246525 3.244421 3.949586 4.522453 4.524581 19 O 3.881418 3.880047 5.127327 6.055245 6.056443 6 7 8 9 10 6 C 0.000000 7 C 2.469437 0.000000 8 C 3.753655 2.826367 0.000000 9 H 3.916949 4.621119 2.684277 0.000000 10 H 3.396481 5.303865 4.601076 2.494644 0.000000 11 H 2.137978 4.600966 5.304168 4.307896 2.463658 12 H 1.089888 2.684335 4.621419 5.006651 4.307896 13 H 2.715041 1.083994 3.887468 5.555771 5.914950 14 H 4.249693 2.711854 1.085908 3.696884 5.561144 15 S 3.903967 2.368608 2.367496 4.400083 5.687549 16 H 3.447235 1.085856 2.711400 4.960065 6.025530 17 H 4.616739 3.887439 1.084015 2.485921 4.779216 18 O 3.953932 3.215379 3.212077 4.442687 5.355831 19 O 5.129880 3.105427 3.102493 5.510984 7.033940 11 12 13 14 15 11 H 0.000000 12 H 2.494662 0.000000 13 H 4.779171 2.486286 0.000000 14 H 6.025554 4.960110 3.741801 0.000000 15 S 5.688951 4.403036 2.970042 2.479401 0.000000 16 H 5.561026 3.696678 1.796615 2.184352 2.479215 17 H 5.915407 5.556245 4.931145 1.796654 2.968324 18 O 5.359226 4.449907 3.606959 3.676817 1.423995 19 O 7.035871 5.515382 3.578880 2.738519 1.425754 16 17 18 19 16 H 0.000000 17 H 3.741314 0.000000 18 O 3.678142 3.601575 0.000000 19 O 2.740047 3.574323 2.567478 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656701 0.731794 -0.643526 2 6 0 -0.655503 -0.728028 -0.646680 3 6 0 -1.800230 -1.413893 -0.061137 4 6 0 -2.852192 -0.726267 0.445183 5 6 0 -2.853799 0.721705 0.447485 6 6 0 -1.803140 1.413263 -0.056158 7 6 0 0.483982 1.416709 -0.987381 8 6 0 0.486157 -1.409649 -0.994354 9 1 0 -1.781123 -2.503619 -0.062679 10 1 0 -3.718305 -1.235744 0.866335 11 1 0 -3.721303 1.227910 0.869718 12 1 0 -1.786504 2.503023 -0.054393 13 1 0 0.599501 2.468635 -0.752543 14 1 0 1.177783 -1.086411 -1.766602 15 16 0 1.811094 0.000262 0.370099 16 1 0 1.176699 1.097932 -1.760433 17 1 0 0.603343 -2.462494 -0.764415 18 8 0 1.420833 -0.006241 1.739556 19 8 0 3.126786 0.000338 -0.179199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057682 0.7010608 0.6545361 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7103113393 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001160 0.000050 -0.000393 Ang= -0.14 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) = 0.400206500763E-02 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032694 -0.000022379 0.000006699 2 6 0.000056110 -0.000026974 -0.000030936 3 6 -0.000004582 -0.000004703 0.000010663 4 6 0.000009039 -0.000006959 0.000002711 5 6 -0.000003964 0.000010444 -0.000001951 6 6 -0.000005327 -0.000002445 0.000013875 7 6 0.000039821 0.000030898 -0.000029178 8 6 -0.000033420 0.000032105 0.000016758 9 1 -0.000005697 0.000002269 -0.000011663 10 1 -0.000002367 0.000000305 -0.000003100 11 1 0.000003473 -0.000001369 0.000004227 12 1 -0.000000837 -0.000000079 0.000000156 13 1 0.000008024 0.000001416 0.000005883 14 1 -0.000009735 -0.000010881 0.000003717 15 16 -0.000002429 -0.000100155 0.000035818 16 1 0.000016812 0.000006891 -0.000004150 17 1 0.000007323 0.000007476 -0.000000036 18 8 0.000017448 0.000045018 -0.000016018 19 8 -0.000056998 0.000039125 -0.000003477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100155 RMS 0.000023924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055356 RMS 0.000015165 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05906 0.00489 0.00670 0.00738 0.00810 Eigenvalues --- 0.01025 0.01198 0.01534 0.01686 0.01942 Eigenvalues --- 0.02076 0.02184 0.02246 0.02316 0.02687 Eigenvalues --- 0.02812 0.03015 0.03034 0.03156 0.03810 Eigenvalues --- 0.03965 0.06932 0.07678 0.09156 0.10402 Eigenvalues --- 0.10405 0.10928 0.11070 0.11105 0.13655 Eigenvalues --- 0.14687 0.14778 0.16159 0.23353 0.24834 Eigenvalues --- 0.25957 0.26193 0.27137 0.27434 0.27618 Eigenvalues --- 0.27960 0.30744 0.37998 0.38695 0.41883 Eigenvalues --- 0.50335 0.53208 0.63135 0.65391 0.66802 Eigenvalues --- 0.71806 Eigenvectors required to have negative eigenvalues: R16 D10 A36 D17 D12 1 -0.46035 0.35483 -0.31110 -0.30979 0.28654 R19 D20 D35 D18 A27 1 -0.26271 -0.24518 -0.22626 -0.13391 0.10992 RFO step: Lambda0=2.032490731D-09 Lambda=-7.22349453D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137643 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75867 0.00001 0.00000 0.00005 0.00005 2.75872 R2 2.75390 0.00001 0.00000 0.00003 0.00003 2.75392 R3 2.59691 0.00005 0.00000 0.00005 0.00005 2.59697 R4 2.75387 0.00001 0.00000 0.00000 0.00000 2.75387 R5 2.59717 -0.00006 0.00000 -0.00009 -0.00009 2.59708 R6 2.56043 0.00000 0.00000 -0.00001 -0.00001 2.56042 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R8 2.73628 0.00001 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R13 2.04845 0.00000 0.00000 0.00001 0.00001 2.04846 R14 2.05197 -0.00001 0.00000 0.00002 0.00002 2.05199 R15 2.05207 -0.00002 0.00000 -0.00001 -0.00001 2.05206 R16 4.47392 -0.00001 0.00000 0.00054 0.00054 4.47446 R17 2.04849 -0.00001 0.00000 -0.00002 -0.00002 2.04847 R18 4.68539 0.00001 0.00000 -0.00013 -0.00013 4.68526 R19 4.68504 0.00000 0.00000 0.00087 0.00087 4.68590 R20 2.69096 -0.00003 0.00000 -0.00014 -0.00014 2.69082 R21 2.69428 -0.00005 0.00000 -0.00010 -0.00010 2.69419 A1 2.05911 0.00000 0.00000 -0.00005 -0.00005 2.05906 A2 2.09114 0.00000 0.00000 0.00006 0.00006 2.09120 A3 2.11856 0.00001 0.00000 -0.00005 -0.00005 2.11851 A4 2.05910 0.00000 0.00000 0.00004 0.00004 2.05914 A5 2.09114 0.00000 0.00000 -0.00011 -0.00011 2.09104 A6 2.11852 0.00000 0.00000 0.00006 0.00006 2.11858 A7 2.11902 0.00000 0.00000 0.00000 0.00000 2.11903 A8 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10476 A11 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A12 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10477 0.00000 0.00000 0.00001 0.00001 2.10478 A14 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A15 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12272 A16 2.11902 0.00000 0.00000 0.00002 0.00002 2.11905 A17 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A18 2.11950 0.00000 0.00000 -0.00002 -0.00002 2.11948 A19 2.11520 0.00001 0.00000 -0.00001 -0.00001 2.11519 A20 2.16681 0.00000 0.00000 0.00016 0.00016 2.16697 A21 1.95103 0.00000 0.00000 -0.00013 -0.00013 1.95090 A22 2.16680 0.00000 0.00000 0.00001 0.00001 2.16682 A23 1.59453 -0.00002 0.00000 -0.00029 -0.00029 1.59424 A24 2.11511 0.00000 0.00000 0.00017 0.00017 2.11528 A25 1.95099 0.00000 0.00000 -0.00013 -0.00013 1.95087 A26 1.97758 0.00000 0.00000 0.00047 0.00047 1.97804 A27 1.18661 0.00001 0.00000 -0.00007 -0.00007 1.18654 A28 1.98031 0.00003 0.00000 0.00238 0.00238 1.98269 A29 1.86965 0.00000 0.00000 -0.00043 -0.00043 1.86922 A30 0.91235 0.00000 0.00000 -0.00009 -0.00009 0.91225 A31 2.42916 0.00002 0.00000 0.00240 0.00240 2.43155 A32 1.47436 0.00000 0.00000 -0.00082 -0.00083 1.47354 A33 2.43156 0.00000 0.00000 -0.00046 -0.00046 2.43110 A34 1.47568 -0.00005 0.00000 -0.00197 -0.00197 1.47371 A35 2.24390 0.00001 0.00000 0.00029 0.00029 2.24419 A36 1.24656 -0.00003 0.00000 -0.00094 -0.00094 1.24563 D1 -0.00099 0.00001 0.00000 0.00130 0.00130 0.00031 D2 -2.96351 0.00001 0.00000 0.00137 0.00137 -2.96214 D3 2.96179 0.00000 0.00000 0.00104 0.00104 2.96283 D4 -0.00073 0.00001 0.00000 0.00111 0.00111 0.00038 D5 -0.02492 0.00000 0.00000 -0.00054 -0.00054 -0.02546 D6 3.13391 0.00000 0.00000 -0.00065 -0.00065 3.13326 D7 -2.98474 0.00000 0.00000 -0.00029 -0.00029 -2.98503 D8 0.17408 0.00000 0.00000 -0.00040 -0.00040 0.17369 D9 -2.86154 0.00001 0.00000 -0.00024 -0.00024 -2.86178 D10 0.64284 0.00000 0.00000 -0.00027 -0.00027 0.64258 D11 0.09500 0.00001 0.00000 -0.00051 -0.00051 0.09449 D12 -2.68380 -0.00001 0.00000 -0.00053 -0.00053 -2.68433 D13 0.02622 -0.00001 0.00000 -0.00117 -0.00117 0.02505 D14 -3.13228 -0.00001 0.00000 -0.00138 -0.00138 -3.13366 D15 2.98578 -0.00001 0.00000 -0.00126 -0.00126 2.98452 D16 -0.17272 -0.00001 0.00000 -0.00147 -0.00147 -0.17419 D17 -0.64291 0.00000 0.00000 -0.00004 -0.00004 -0.64295 D18 0.79390 0.00000 0.00000 -0.00062 -0.00062 0.79328 D19 2.86192 -0.00001 0.00000 -0.00019 -0.00019 2.86173 D20 2.68400 0.00000 0.00000 0.00003 0.00003 2.68403 D21 -2.16238 0.00000 0.00000 -0.00055 -0.00055 -2.16293 D22 -0.09435 0.00000 0.00000 -0.00012 -0.00012 -0.09447 D23 -0.02616 0.00000 0.00000 0.00024 0.00024 -0.02592 D24 3.12070 0.00000 0.00000 0.00004 0.00004 3.12074 D25 3.13307 0.00000 0.00000 0.00046 0.00046 3.13353 D26 -0.00326 0.00000 0.00000 0.00026 0.00026 -0.00300 D27 -0.00046 0.00000 0.00000 0.00058 0.00058 0.00012 D28 -3.13714 0.00000 0.00000 0.00054 0.00054 -3.13660 D29 3.13607 0.00000 0.00000 0.00077 0.00077 3.13684 D30 -0.00062 0.00000 0.00000 0.00073 0.00073 0.00011 D31 0.02631 0.00000 0.00000 -0.00041 -0.00041 0.02590 D32 -3.13326 0.00000 0.00000 -0.00030 -0.00030 -3.13356 D33 -3.12038 0.00000 0.00000 -0.00037 -0.00037 -3.12075 D34 0.00324 0.00000 0.00000 -0.00026 -0.00026 0.00298 D35 -1.51409 0.00001 0.00000 -0.00012 -0.00012 -1.51422 D36 1.96056 0.00000 0.00000 -0.00016 -0.00016 1.96040 D37 -1.34682 -0.00003 0.00000 -0.00016 -0.00016 -1.34699 D38 1.02234 -0.00002 0.00000 -0.00100 -0.00100 1.02135 D39 -2.68375 0.00003 0.00000 0.00193 0.00193 -2.68182 D40 2.75390 -0.00002 0.00000 -0.00035 -0.00035 2.75355 D41 -1.16012 -0.00002 0.00000 -0.00118 -0.00118 -1.16130 D42 1.41697 0.00003 0.00000 0.00174 0.00174 1.41872 D43 1.69482 0.00002 0.00000 0.00035 0.00035 1.69517 D44 2.10900 0.00000 0.00000 0.00034 0.00034 2.10933 D45 -0.06564 -0.00004 0.00000 -0.00333 -0.00333 -0.06897 D46 -2.65189 0.00004 0.00000 0.00082 0.00082 -2.65107 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007134 0.001800 NO RMS Displacement 0.001376 0.001200 NO Predicted change in Energy=-3.601515D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695820 0.838848 -0.508752 2 6 0 -0.633021 -0.594247 -0.779781 3 6 0 -1.739289 -1.425597 -0.322935 4 6 0 -2.811434 -0.889606 0.308745 5 6 0 -2.873626 0.531795 0.577828 6 6 0 -1.860794 1.349693 0.202329 7 6 0 0.409512 1.625082 -0.729331 8 6 0 0.531389 -1.149507 -1.253680 9 1 0 -1.674775 -2.494503 -0.525762 10 1 0 -3.649152 -1.505299 0.634681 11 1 0 -3.754924 0.913111 1.092607 12 1 0 -1.889926 2.420271 0.404509 13 1 0 0.483908 2.620406 -0.306425 14 1 0 1.197685 -0.660096 -1.957747 15 16 0 1.814379 0.045429 0.337688 16 1 0 1.103428 1.484244 -1.552587 17 1 0 0.696520 -2.220377 -1.221546 18 8 0 1.445880 -0.225248 1.686203 19 8 0 3.119927 0.206438 -0.212081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500214 1.457286 0.000000 4 C 2.851610 2.453081 1.354917 0.000000 5 C 2.453116 2.851558 2.435052 1.447983 0.000000 6 C 1.457314 2.500174 2.827173 2.435057 1.354912 7 C 1.374255 2.452517 3.753551 4.216130 3.699046 8 C 2.452451 1.374317 2.469513 3.699079 4.216080 9 H 3.474172 2.181915 1.089890 2.136372 3.437097 10 H 3.940131 3.453659 2.137979 1.089533 2.180463 11 H 3.453691 3.940081 3.396484 2.180460 1.089534 12 H 2.181933 3.474143 3.916959 3.437097 2.136364 13 H 2.146309 3.435927 4.616603 4.853648 4.051820 14 H 2.816342 2.177941 3.447379 4.611149 4.942198 15 S 2.765335 2.765446 3.902422 4.719457 4.719281 16 H 2.177940 2.816489 4.249737 4.942253 4.611160 17 H 3.435919 2.146423 2.715205 4.051972 4.853672 18 O 3.246076 3.246393 3.952566 4.523658 4.523245 19 O 3.879160 3.879175 5.127164 6.054223 6.054131 6 7 8 9 10 6 C 0.000000 7 C 2.469437 0.000000 8 C 3.753466 2.826329 0.000000 9 H 3.916959 4.621328 2.684407 0.000000 10 H 3.396488 5.304014 4.601024 2.494657 0.000000 11 H 2.137972 4.600966 5.303955 4.307896 2.463654 12 H 1.089891 2.684275 4.621219 5.006665 4.307894 13 H 2.714990 1.084000 3.887389 5.556107 5.915176 14 H 4.249644 2.711504 1.085902 3.696845 5.561194 15 S 3.902093 2.368013 2.367781 4.401250 5.687102 16 H 3.447383 1.085866 2.711681 4.960162 6.025655 17 H 4.616565 3.887441 1.084003 2.486423 4.779307 18 O 3.951761 3.214434 3.214570 4.447561 5.357572 19 O 5.127022 3.102652 3.102264 5.512045 7.033312 11 12 13 14 15 11 H 0.000000 12 H 2.494640 0.000000 13 H 4.779105 2.486075 0.000000 14 H 6.025610 4.960065 3.741395 0.000000 15 S 5.686819 4.400706 2.969099 2.479334 0.000000 16 H 5.561189 3.696828 1.796550 2.184314 2.479673 17 H 5.915184 5.556020 4.931108 1.796562 2.968955 18 O 5.356919 4.446246 3.604678 3.678188 1.423921 19 O 7.033148 5.511793 3.575576 2.737379 1.425702 16 17 18 19 16 H 0.000000 17 H 3.741574 0.000000 18 O 3.678233 3.605147 0.000000 19 O 2.737884 3.575101 2.567542 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655778 0.729673 -0.645654 2 6 0 -0.655894 -0.730177 -0.645196 3 6 0 -1.801554 -1.413612 -0.058628 4 6 0 -2.852603 -0.723807 0.446608 5 6 0 -2.852396 0.724176 0.446417 6 6 0 -1.801223 1.413560 -0.059124 7 6 0 0.485341 1.412797 -0.991727 8 6 0 0.485407 -1.413532 -0.990456 9 1 0 -1.783980 -2.503360 -0.058685 10 1 0 -3.719393 -1.231466 0.868557 11 1 0 -3.718998 1.232188 0.868330 12 1 0 -1.783371 2.503305 -0.059485 13 1 0 0.601749 2.465259 -0.759714 14 1 0 1.177770 -1.092764 -1.763065 15 16 0 1.810388 0.000081 0.370613 16 1 0 1.177655 1.091551 -1.764129 17 1 0 0.601841 -2.465849 -0.757790 18 8 0 1.421094 0.001037 1.740285 19 8 0 3.125497 -0.000367 -0.179944 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051073 0.7012710 0.6547916 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7209029458 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001458 0.000008 0.000211 Ang= 0.17 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) = 0.400177190716E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057916 -0.000020654 -0.000006268 2 6 0.000012415 0.000000898 -0.000012504 3 6 0.000000780 -0.000000135 0.000004752 4 6 0.000000137 0.000001719 -0.000000840 5 6 -0.000001517 -0.000002908 -0.000001479 6 6 0.000003112 -0.000000446 -0.000003919 7 6 0.000021162 0.000011068 0.000019129 8 6 -0.000020191 0.000006490 0.000000349 9 1 0.000000704 -0.000000289 0.000000625 10 1 -0.000000225 0.000000083 -0.000000065 11 1 -0.000000365 0.000000073 -0.000000103 12 1 0.000000045 0.000000228 0.000000234 13 1 0.000003953 0.000004839 0.000002583 14 1 0.000002708 -0.000002667 0.000002364 15 16 0.000019355 0.000011628 -0.000021074 16 1 0.000008601 -0.000006045 -0.000004690 17 1 -0.000002894 0.000001651 0.000007949 18 8 -0.000006352 -0.000007364 0.000016367 19 8 0.000016488 0.000001831 -0.000003407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057916 RMS 0.000011440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042723 RMS 0.000008366 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05913 0.00526 0.00592 0.00709 0.00863 Eigenvalues --- 0.01039 0.01154 0.01553 0.01736 0.01931 Eigenvalues --- 0.02079 0.02162 0.02246 0.02315 0.02692 Eigenvalues --- 0.02810 0.03023 0.03036 0.03157 0.03808 Eigenvalues --- 0.03972 0.06985 0.07722 0.09176 0.10404 Eigenvalues --- 0.10442 0.10928 0.11070 0.11105 0.13656 Eigenvalues --- 0.14687 0.14778 0.16157 0.23340 0.24836 Eigenvalues --- 0.25957 0.26193 0.27137 0.27432 0.27616 Eigenvalues --- 0.27960 0.30745 0.38001 0.38686 0.41883 Eigenvalues --- 0.50335 0.53212 0.63037 0.65384 0.66801 Eigenvalues --- 0.71806 Eigenvectors required to have negative eigenvalues: R16 D10 A36 D17 D12 1 -0.45966 0.35556 -0.31168 -0.30864 0.28794 R19 D20 D35 D18 D46 1 -0.26346 -0.24421 -0.22645 -0.13292 0.11021 RFO step: Lambda0=3.613646916D-10 Lambda=-7.81840924D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046291 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 -0.00001 0.00000 -0.00002 -0.00002 2.75870 R2 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75392 R3 2.59697 0.00004 0.00000 0.00004 0.00004 2.59701 R4 2.75387 0.00000 0.00000 0.00003 0.00003 2.75390 R5 2.59708 -0.00001 0.00000 -0.00003 -0.00003 2.59706 R6 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56042 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04846 0.00001 0.00000 0.00001 0.00001 2.04847 R14 2.05199 0.00002 0.00000 0.00004 0.00004 2.05203 R15 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 R16 4.47446 0.00002 0.00000 0.00008 0.00008 4.47454 R17 2.04847 0.00000 0.00000 0.00001 0.00001 2.04848 R18 4.68526 -0.00001 0.00000 -0.00018 -0.00018 4.68508 R19 4.68590 0.00000 0.00000 -0.00084 -0.00084 4.68506 R20 2.69082 0.00002 0.00000 0.00002 0.00002 2.69084 R21 2.69419 0.00002 0.00000 0.00003 0.00003 2.69422 A1 2.05906 0.00001 0.00000 0.00003 0.00003 2.05909 A2 2.09120 -0.00001 0.00000 -0.00003 -0.00003 2.09117 A3 2.11851 0.00001 0.00000 -0.00002 -0.00002 2.11849 A4 2.05914 -0.00001 0.00000 -0.00004 -0.00004 2.05910 A5 2.09104 0.00001 0.00000 0.00011 0.00011 2.09114 A6 2.11858 0.00000 0.00000 -0.00006 -0.00006 2.11851 A7 2.11903 0.00000 0.00000 0.00002 0.00002 2.11904 A8 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A9 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04452 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11519 0.00001 0.00000 0.00003 0.00003 2.11521 A20 2.16697 -0.00001 0.00000 -0.00004 -0.00004 2.16693 A21 1.95090 0.00000 0.00000 0.00001 0.00001 1.95091 A22 2.16682 0.00001 0.00000 0.00005 0.00005 2.16687 A23 1.59424 0.00003 0.00000 0.00033 0.00033 1.59457 A24 2.11528 -0.00001 0.00000 -0.00009 -0.00008 2.11519 A25 1.95087 0.00000 0.00000 0.00005 0.00005 1.95092 A26 1.97804 -0.00001 0.00000 -0.00026 -0.00026 1.97778 A27 1.18654 -0.00001 0.00000 0.00013 0.00013 1.18667 A28 1.98269 0.00000 0.00000 -0.00015 -0.00015 1.98253 A29 1.86922 0.00001 0.00000 0.00013 0.00013 1.86935 A30 0.91225 0.00000 0.00000 0.00022 0.00022 0.91248 A31 2.43155 0.00000 0.00000 -0.00016 -0.00016 2.43139 A32 1.47354 0.00000 0.00000 0.00002 0.00002 1.47356 A33 2.43110 0.00000 0.00000 0.00014 0.00014 2.43124 A34 1.47371 0.00001 0.00000 -0.00014 -0.00014 1.47357 A35 2.24419 0.00000 0.00000 -0.00001 -0.00001 2.24418 A36 1.24563 0.00002 0.00000 0.00056 0.00056 1.24619 D1 0.00031 0.00000 0.00000 -0.00028 -0.00028 0.00003 D2 -2.96214 0.00000 0.00000 -0.00029 -0.00029 -2.96243 D3 2.96283 -0.00001 0.00000 -0.00040 -0.00040 2.96243 D4 0.00038 -0.00001 0.00000 -0.00041 -0.00041 -0.00003 D5 -0.02546 0.00000 0.00000 0.00016 0.00016 -0.02530 D6 3.13326 0.00000 0.00000 0.00015 0.00015 3.13341 D7 -2.98503 0.00001 0.00000 0.00028 0.00028 -2.98475 D8 0.17369 0.00001 0.00000 0.00027 0.00027 0.17396 D9 -2.86178 0.00000 0.00000 0.00014 0.00014 -2.86165 D10 0.64258 0.00001 0.00000 0.00014 0.00014 0.64272 D11 0.09449 0.00000 0.00000 0.00001 0.00001 0.09451 D12 -2.68433 0.00000 0.00000 0.00002 0.00002 -2.68431 D13 0.02505 0.00000 0.00000 0.00024 0.00024 0.02528 D14 -3.13366 0.00000 0.00000 0.00015 0.00015 -3.13351 D15 2.98452 0.00001 0.00000 0.00026 0.00026 2.98478 D16 -0.17419 0.00000 0.00000 0.00018 0.00018 -0.17401 D17 -0.64295 -0.00001 0.00000 -0.00009 -0.00009 -0.64303 D18 0.79328 0.00000 0.00000 -0.00003 -0.00003 0.79325 D19 2.86173 0.00000 0.00000 -0.00014 -0.00014 2.86159 D20 2.68403 -0.00001 0.00000 -0.00010 -0.00010 2.68394 D21 -2.16293 -0.00001 0.00000 -0.00004 -0.00004 -2.16296 D22 -0.09447 0.00000 0.00000 -0.00016 -0.00016 -0.09463 D23 -0.02592 0.00000 0.00000 -0.00006 -0.00006 -0.02598 D24 3.12074 0.00000 0.00000 -0.00008 -0.00008 3.12066 D25 3.13353 0.00000 0.00000 0.00002 0.00002 3.13355 D26 -0.00300 0.00000 0.00000 0.00001 0.00001 -0.00299 D27 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00005 D28 -3.13660 0.00000 0.00000 -0.00004 -0.00004 -3.13664 D29 3.13684 0.00000 0.00000 -0.00005 -0.00005 3.13678 D30 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D31 0.02590 0.00000 0.00000 0.00002 0.00002 0.02592 D32 -3.13356 0.00000 0.00000 0.00003 0.00003 -3.13353 D33 -3.12075 0.00000 0.00000 -0.00001 -0.00001 -3.12076 D34 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D35 -1.51422 -0.00001 0.00000 -0.00011 -0.00011 -1.51432 D36 1.96040 -0.00001 0.00000 -0.00010 -0.00010 1.96029 D37 -1.34699 0.00001 0.00000 0.00027 0.00027 -1.34671 D38 1.02135 0.00001 0.00000 0.00048 0.00048 1.02182 D39 -2.68182 0.00001 0.00000 0.00044 0.00044 -2.68138 D40 2.75355 0.00001 0.00000 0.00028 0.00028 2.75383 D41 -1.16130 0.00000 0.00000 0.00048 0.00048 -1.16081 D42 1.41872 0.00000 0.00000 0.00045 0.00045 1.41917 D43 1.69517 -0.00001 0.00000 -0.00041 -0.00041 1.69476 D44 2.10933 0.00000 0.00000 -0.00036 -0.00036 2.10897 D45 -0.06897 0.00000 0.00000 -0.00030 -0.00030 -0.06926 D46 -2.65107 -0.00001 0.00000 -0.00024 -0.00024 -2.65131 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002390 0.001800 NO RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-3.891144D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695983 0.838913 -0.508674 2 6 0 -0.633074 -0.594175 -0.779654 3 6 0 -1.739307 -1.425561 -0.322737 4 6 0 -2.811595 -0.889574 0.308696 5 6 0 -2.873976 0.531865 0.577524 6 6 0 -1.861134 1.349782 0.202091 7 6 0 0.409469 1.625124 -0.728866 8 6 0 0.531296 -1.149483 -1.253557 9 1 0 -1.674669 -2.494494 -0.525385 10 1 0 -3.649302 -1.505296 0.634608 11 1 0 -3.755402 0.913189 1.092076 12 1 0 -1.890381 2.420390 0.404099 13 1 0 0.483813 2.620416 -0.305866 14 1 0 1.197565 -0.660207 -1.957738 15 16 0 1.815046 0.045280 0.337394 16 1 0 1.103609 1.484293 -1.551962 17 1 0 0.696381 -2.220356 -1.221198 18 8 0 1.447145 -0.225847 1.685993 19 8 0 3.120363 0.206579 -0.212879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500187 1.457301 0.000000 4 C 2.851592 2.453104 1.354914 0.000000 5 C 2.453111 2.851585 2.435048 1.447982 0.000000 6 C 1.457309 2.500185 2.827156 2.435048 1.354912 7 C 1.374277 2.452501 3.753512 4.216100 3.699038 8 C 2.452505 1.374303 2.469470 3.699069 4.216120 9 H 3.474148 2.181922 1.089891 2.136366 3.437091 10 H 3.940114 3.453680 2.137977 1.089534 2.180462 11 H 3.453688 3.940108 3.396481 2.180461 1.089534 12 H 2.181928 3.474146 3.916943 3.437092 2.136366 13 H 2.146347 3.435915 4.616544 4.853600 4.051810 14 H 2.816500 2.177953 3.447348 4.611149 4.942270 15 S 2.766035 2.765861 3.902892 4.720231 4.720312 16 H 2.177957 2.816479 4.249754 4.942278 4.611183 17 H 3.435912 2.146363 2.715052 4.051845 4.853614 18 O 3.247040 3.246904 3.953198 4.524858 4.524921 19 O 3.879669 3.879526 5.127605 6.054892 6.054968 6 7 8 9 10 6 C 0.000000 7 C 2.469440 0.000000 8 C 3.753526 2.826408 0.000000 9 H 3.916944 4.621286 2.684320 0.000000 10 H 3.396481 5.303980 4.600997 2.494649 0.000000 11 H 2.137976 4.600960 5.303998 4.307892 2.463656 12 H 1.089891 2.684281 4.621291 5.006651 4.307893 13 H 2.715015 1.084003 3.887481 5.556036 5.915118 14 H 4.249771 2.711818 1.085898 3.696752 5.561164 15 S 3.903117 2.368219 2.367825 4.401471 5.687857 16 H 3.447390 1.085887 2.711708 4.960185 6.025685 17 H 4.616548 3.887470 1.084006 2.486199 4.779151 18 O 3.953388 3.214717 3.214473 4.447771 5.358747 19 O 5.127808 3.102814 3.102447 5.512329 7.033996 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 4.779102 2.486133 0.000000 14 H 6.025680 4.960217 3.741739 0.000000 15 S 5.687943 4.401792 2.969392 2.479238 0.000000 16 H 5.561213 3.696813 1.796574 2.184573 2.479226 17 H 5.915126 5.556028 4.931135 1.796592 2.968792 18 O 5.358790 4.448022 3.605097 3.678006 1.423931 19 O 7.034085 5.512637 3.575843 2.737334 1.425717 16 17 18 19 16 H 0.000000 17 H 3.741612 0.000000 18 O 3.677900 3.604646 0.000000 19 O 2.737333 3.575249 2.567560 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656196 0.730055 -0.645152 2 6 0 -0.656063 -0.729784 -0.645313 3 6 0 -1.801616 -1.413618 -0.058965 4 6 0 -2.852866 -0.724188 0.446358 5 6 0 -2.852981 0.723794 0.446568 6 6 0 -1.801870 1.413538 -0.058610 7 6 0 0.484970 1.413490 -0.990542 8 6 0 0.485256 -1.412918 -0.990899 9 1 0 -1.783817 -2.503364 -0.059337 10 1 0 -3.719591 -1.232156 0.868069 11 1 0 -3.719751 1.231500 0.868500 12 1 0 -1.784234 2.503287 -0.058650 13 1 0 0.601227 2.465845 -0.757953 14 1 0 1.177545 -1.091883 -1.763458 15 16 0 1.810876 -0.000081 0.370431 16 1 0 1.177526 1.092690 -1.762943 17 1 0 0.601746 -2.465291 -0.758495 18 8 0 1.422178 -0.000241 1.740283 19 8 0 3.125762 0.000048 -0.180697 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053234 0.7010744 0.6545929 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7090880930 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000260 -0.000055 -0.000032 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174428972E-02 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013598 0.000003650 0.000006740 2 6 0.000014632 -0.000008269 -0.000004913 3 6 -0.000003257 -0.000000528 0.000000636 4 6 0.000001331 -0.000003139 -0.000002461 5 6 0.000001643 0.000003930 -0.000000074 6 6 -0.000003922 -0.000000789 0.000003425 7 6 -0.000002551 -0.000000002 -0.000009194 8 6 -0.000014396 0.000000842 -0.000004990 9 1 0.000001050 -0.000000436 0.000001745 10 1 0.000000248 -0.000000240 0.000000781 11 1 -0.000000758 0.000000252 -0.000001087 12 1 -0.000000081 0.000000144 -0.000000165 13 1 0.000002276 -0.000002146 0.000002739 14 1 -0.000001162 -0.000000462 0.000001410 15 16 -0.000003552 0.000007849 0.000010437 16 1 -0.000003252 0.000002619 -0.000002596 17 1 -0.000000014 0.000000248 0.000000176 18 8 -0.000002223 -0.000002662 -0.000001296 19 8 0.000000391 -0.000000859 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014632 RMS 0.000004589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016731 RMS 0.000003087 Search for a saddle point. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05917 0.00493 0.00660 0.00696 0.00832 Eigenvalues --- 0.01020 0.01117 0.01539 0.01719 0.01929 Eigenvalues --- 0.02110 0.02193 0.02247 0.02321 0.02732 Eigenvalues --- 0.02834 0.03004 0.03035 0.03179 0.03808 Eigenvalues --- 0.04011 0.07139 0.07920 0.09235 0.10404 Eigenvalues --- 0.10669 0.10928 0.11069 0.11105 0.13660 Eigenvalues --- 0.14687 0.14781 0.16160 0.23334 0.24860 Eigenvalues --- 0.25957 0.26193 0.27137 0.27433 0.27624 Eigenvalues --- 0.27960 0.30751 0.38024 0.38677 0.41883 Eigenvalues --- 0.50335 0.53219 0.62927 0.65376 0.66827 Eigenvalues --- 0.71809 Eigenvectors required to have negative eigenvalues: R16 D10 A36 D17 D12 1 -0.46292 0.35308 -0.31212 -0.30943 0.28632 R19 D20 D35 D18 A27 1 -0.26274 -0.24410 -0.22385 -0.13300 0.11075 RFO step: Lambda0=1.110881179D-11 Lambda=-1.33614950D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013592 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75392 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59701 -0.00001 0.00000 0.00002 0.00002 2.59702 R4 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59706 -0.00002 0.00000 -0.00003 -0.00003 2.59703 R6 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 2.05203 -0.00001 0.00000 0.00000 0.00000 2.05203 R15 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R16 4.47454 0.00000 0.00000 0.00030 0.00030 4.47484 R17 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.68508 0.00000 0.00000 0.00021 0.00021 4.68529 R19 4.68506 0.00000 0.00000 0.00010 0.00010 4.68516 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69084 R21 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 A2 2.09117 0.00000 0.00000 -0.00001 -0.00001 2.09116 A3 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09114 0.00000 0.00000 0.00001 0.00001 2.09115 A6 2.11851 0.00000 0.00000 -0.00001 -0.00001 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11520 A20 2.16693 0.00000 0.00000 0.00000 0.00000 2.16693 A21 1.95091 0.00000 0.00000 -0.00001 -0.00001 1.95090 A22 2.16687 0.00000 0.00000 0.00003 0.00003 2.16689 A23 1.59457 -0.00001 0.00000 -0.00018 -0.00018 1.59438 A24 2.11519 0.00000 0.00000 0.00001 0.00001 2.11521 A25 1.95092 0.00000 0.00000 0.00001 0.00001 1.95093 A26 1.97778 0.00000 0.00000 0.00009 0.00009 1.97788 A27 1.18667 0.00000 0.00000 -0.00002 -0.00002 1.18665 A28 1.98253 0.00000 0.00000 -0.00011 -0.00011 1.98243 A29 1.86935 0.00000 0.00000 0.00002 0.00002 1.86937 A30 0.91248 0.00000 0.00000 -0.00002 -0.00002 0.91245 A31 2.43139 0.00000 0.00000 -0.00013 -0.00013 2.43126 A32 1.47356 0.00000 0.00000 0.00006 0.00006 1.47363 A33 2.43124 0.00000 0.00000 0.00003 0.00003 2.43128 A34 1.47357 0.00000 0.00000 0.00005 0.00005 1.47362 A35 2.24418 0.00000 0.00000 0.00002 0.00002 2.24420 A36 1.24619 -0.00001 0.00000 -0.00029 -0.00029 1.24590 D1 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D2 -2.96243 0.00000 0.00000 -0.00007 -0.00007 -2.96249 D3 2.96243 0.00000 0.00000 -0.00004 -0.00004 2.96239 D4 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D5 -0.02530 0.00000 0.00000 0.00000 0.00000 -0.02530 D6 3.13341 0.00000 0.00000 0.00005 0.00005 3.13346 D7 -2.98475 0.00000 0.00000 -0.00005 -0.00005 -2.98480 D8 0.17396 0.00000 0.00000 0.00000 0.00000 0.17396 D9 -2.86165 0.00000 0.00000 0.00010 0.00010 -2.86155 D10 0.64272 0.00000 0.00000 0.00016 0.00016 0.64289 D11 0.09451 0.00000 0.00000 0.00015 0.00015 0.09466 D12 -2.68431 0.00000 0.00000 0.00022 0.00022 -2.68409 D13 0.02528 0.00000 0.00000 0.00010 0.00010 0.02539 D14 -3.13351 0.00000 0.00000 0.00015 0.00015 -3.13336 D15 2.98478 0.00000 0.00000 0.00008 0.00008 2.98486 D16 -0.17401 0.00000 0.00000 0.00013 0.00013 -0.17388 D17 -0.64303 0.00000 0.00000 0.00015 0.00015 -0.64289 D18 0.79325 0.00000 0.00000 -0.00001 -0.00001 0.79324 D19 2.86159 0.00000 0.00000 -0.00002 -0.00002 2.86156 D20 2.68394 0.00000 0.00000 0.00018 0.00018 2.68411 D21 -2.16296 0.00000 0.00000 0.00002 0.00002 -2.16295 D22 -0.09463 0.00000 0.00000 0.00001 0.00001 -0.09462 D23 -0.02598 0.00000 0.00000 -0.00002 -0.00002 -0.02600 D24 3.12066 0.00000 0.00000 0.00002 0.00002 3.12068 D25 3.13355 0.00000 0.00000 -0.00007 -0.00007 3.13348 D26 -0.00299 0.00000 0.00000 -0.00003 -0.00003 -0.00302 D27 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D28 -3.13664 0.00000 0.00000 -0.00008 -0.00008 -3.13672 D29 3.13678 0.00000 0.00000 -0.00011 -0.00011 3.13667 D30 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00003 D31 0.02592 0.00000 0.00000 0.00008 0.00008 0.02600 D32 -3.13353 0.00000 0.00000 0.00003 0.00003 -3.13349 D33 -3.12076 0.00000 0.00000 0.00008 0.00008 -3.12068 D34 0.00298 0.00000 0.00000 0.00004 0.00004 0.00301 D35 -1.51432 0.00000 0.00000 -0.00016 -0.00016 -1.51448 D36 1.96029 0.00000 0.00000 -0.00010 -0.00010 1.96019 D37 -1.34671 -0.00001 0.00000 -0.00010 -0.00010 -1.34681 D38 1.02182 0.00000 0.00000 -0.00005 -0.00005 1.02178 D39 -2.68138 0.00000 0.00000 -0.00013 -0.00013 -2.68151 D40 2.75383 0.00000 0.00000 -0.00004 -0.00004 2.75379 D41 -1.16081 0.00000 0.00000 0.00001 0.00001 -1.16081 D42 1.41917 0.00000 0.00000 -0.00007 -0.00007 1.41909 D43 1.69476 0.00000 0.00000 0.00011 0.00011 1.69487 D44 2.10897 0.00000 0.00000 0.00008 0.00008 2.10905 D45 -0.06926 0.00000 0.00000 0.00031 0.00031 -0.06895 D46 -2.65131 0.00000 0.00000 0.00012 0.00012 -2.65119 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000722 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-6.675196D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0859 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,15) 2.3678 -DE/DX = 0.0 ! ! R17 R(8,17) 1.084 -DE/DX = 0.0 ! ! R18 R(14,15) 2.4792 -DE/DX = 0.0 ! ! R19 R(15,16) 2.4792 -DE/DX = 0.0 ! ! R20 R(15,18) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9772 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8151 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3806 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9779 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8136 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3819 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1428 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4374 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1926 -DE/DX = 0.0 ! ! A20 A(1,7,16) 124.156 -DE/DX = 0.0 ! ! A21 A(13,7,16) 111.7787 -DE/DX = 0.0 ! ! A22 A(2,8,14) 124.1523 -DE/DX = 0.0 ! ! A23 A(2,8,15) 91.3619 -DE/DX = 0.0 ! ! A24 A(2,8,17) 121.1917 -DE/DX = 0.0 ! ! A25 A(14,8,17) 111.7792 -DE/DX = 0.0 ! ! A26 A(15,8,17) 113.3187 -DE/DX = 0.0 ! ! A27 A(8,15,16) 67.9914 -DE/DX = 0.0 ! ! A28 A(8,15,18) 113.5908 -DE/DX = 0.0 ! ! A29 A(8,15,19) 107.1057 -DE/DX = 0.0 ! ! A30 A(14,15,16) 52.2811 -DE/DX = 0.0 ! ! A31 A(14,15,18) 139.3087 -DE/DX = 0.0 ! ! A32 A(14,15,19) 84.429 -DE/DX = 0.0 ! ! A33 A(16,15,18) 139.3 -DE/DX = 0.0 ! ! A34 A(16,15,19) 84.4294 -DE/DX = 0.0 ! ! A35 A(18,15,19) 128.5821 -DE/DX = 0.0 ! ! A36 A(7,16,15) 71.4014 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0018 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7345 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7346 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4498 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.531 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0135 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9673 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -163.9603 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) 36.8253 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) 5.4148 -DE/DX = 0.0 ! ! D12 D(6,1,7,16) -153.7996 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 1.4486 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -179.5368 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 171.0155 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -9.9699 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) -36.8432 -DE/DX = 0.0 ! ! D18 D(1,2,8,15) 45.45 -DE/DX = 0.0 ! ! D19 D(1,2,8,17) 163.9568 -DE/DX = 0.0 ! ! D20 D(3,2,8,14) 153.7782 -DE/DX = 0.0 ! ! D21 D(3,2,8,15) -123.9286 -DE/DX = 0.0 ! ! D22 D(3,2,8,17) -5.4218 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.4886 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 178.8009 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 179.5392 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -0.1713 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.003 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -179.7165 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 179.7244 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 0.0049 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.4851 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -179.5379 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -178.8064 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.1706 -DE/DX = 0.0 ! ! D35 D(1,7,16,15) -86.7644 -DE/DX = 0.0 ! ! D36 D(13,7,16,15) 112.3164 -DE/DX = 0.0 ! ! D37 D(2,8,15,16) -77.161 -DE/DX = 0.0 ! ! D38 D(2,8,15,18) 58.5463 -DE/DX = 0.0 ! ! D39 D(2,8,15,19) -153.6318 -DE/DX = 0.0 ! ! D40 D(17,8,15,16) 157.7829 -DE/DX = 0.0 ! ! D41 D(17,8,15,18) -66.5098 -DE/DX = 0.0 ! ! D42 D(17,8,15,19) 81.3122 -DE/DX = 0.0 ! ! D43 D(8,15,16,7) 97.1025 -DE/DX = 0.0 ! ! D44 D(14,15,16,7) 120.8353 -DE/DX = 0.0 ! ! D45 D(18,15,16,7) -3.9685 -DE/DX = 0.0 ! ! D46 D(19,15,16,7) -151.9089 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695983 0.838913 -0.508674 2 6 0 -0.633074 -0.594175 -0.779654 3 6 0 -1.739307 -1.425561 -0.322737 4 6 0 -2.811595 -0.889574 0.308696 5 6 0 -2.873976 0.531865 0.577524 6 6 0 -1.861134 1.349782 0.202091 7 6 0 0.409469 1.625124 -0.728866 8 6 0 0.531296 -1.149483 -1.253557 9 1 0 -1.674669 -2.494494 -0.525385 10 1 0 -3.649302 -1.505296 0.634608 11 1 0 -3.755402 0.913189 1.092076 12 1 0 -1.890381 2.420390 0.404099 13 1 0 0.483813 2.620416 -0.305866 14 1 0 1.197565 -0.660207 -1.957738 15 16 0 1.815046 0.045280 0.337394 16 1 0 1.103609 1.484293 -1.551962 17 1 0 0.696381 -2.220356 -1.221198 18 8 0 1.447145 -0.225847 1.685993 19 8 0 3.120363 0.206579 -0.212879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500187 1.457301 0.000000 4 C 2.851592 2.453104 1.354914 0.000000 5 C 2.453111 2.851585 2.435048 1.447982 0.000000 6 C 1.457309 2.500185 2.827156 2.435048 1.354912 7 C 1.374277 2.452501 3.753512 4.216100 3.699038 8 C 2.452505 1.374303 2.469470 3.699069 4.216120 9 H 3.474148 2.181922 1.089891 2.136366 3.437091 10 H 3.940114 3.453680 2.137977 1.089534 2.180462 11 H 3.453688 3.940108 3.396481 2.180461 1.089534 12 H 2.181928 3.474146 3.916943 3.437092 2.136366 13 H 2.146347 3.435915 4.616544 4.853600 4.051810 14 H 2.816500 2.177953 3.447348 4.611149 4.942270 15 S 2.766035 2.765861 3.902892 4.720231 4.720312 16 H 2.177957 2.816479 4.249754 4.942278 4.611183 17 H 3.435912 2.146363 2.715052 4.051845 4.853614 18 O 3.247040 3.246904 3.953198 4.524858 4.524921 19 O 3.879669 3.879526 5.127605 6.054892 6.054968 6 7 8 9 10 6 C 0.000000 7 C 2.469440 0.000000 8 C 3.753526 2.826408 0.000000 9 H 3.916944 4.621286 2.684320 0.000000 10 H 3.396481 5.303980 4.600997 2.494649 0.000000 11 H 2.137976 4.600960 5.303998 4.307892 2.463656 12 H 1.089891 2.684281 4.621291 5.006651 4.307893 13 H 2.715015 1.084003 3.887481 5.556036 5.915118 14 H 4.249771 2.711818 1.085898 3.696752 5.561164 15 S 3.903117 2.368219 2.367825 4.401471 5.687857 16 H 3.447390 1.085887 2.711708 4.960185 6.025685 17 H 4.616548 3.887470 1.084006 2.486199 4.779151 18 O 3.953388 3.214717 3.214473 4.447771 5.358747 19 O 5.127808 3.102814 3.102447 5.512329 7.033996 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 4.779102 2.486133 0.000000 14 H 6.025680 4.960217 3.741739 0.000000 15 S 5.687943 4.401792 2.969392 2.479238 0.000000 16 H 5.561213 3.696813 1.796574 2.184573 2.479226 17 H 5.915126 5.556028 4.931135 1.796592 2.968792 18 O 5.358790 4.448022 3.605097 3.678006 1.423931 19 O 7.034085 5.512637 3.575843 2.737334 1.425717 16 17 18 19 16 H 0.000000 17 H 3.741612 0.000000 18 O 3.677900 3.604646 0.000000 19 O 2.737333 3.575249 2.567560 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656196 0.730055 -0.645152 2 6 0 -0.656063 -0.729784 -0.645313 3 6 0 -1.801616 -1.413618 -0.058965 4 6 0 -2.852866 -0.724188 0.446358 5 6 0 -2.852981 0.723794 0.446568 6 6 0 -1.801870 1.413538 -0.058610 7 6 0 0.484970 1.413490 -0.990542 8 6 0 0.485256 -1.412918 -0.990899 9 1 0 -1.783817 -2.503364 -0.059337 10 1 0 -3.719591 -1.232156 0.868069 11 1 0 -3.719751 1.231500 0.868500 12 1 0 -1.784234 2.503287 -0.058650 13 1 0 0.601227 2.465845 -0.757953 14 1 0 1.177545 -1.091883 -1.763458 15 16 0 1.810876 -0.000081 0.370431 16 1 0 1.177526 1.092690 -1.762943 17 1 0 0.601746 -2.465291 -0.758495 18 8 0 1.422178 -0.000241 1.740283 19 8 0 3.125762 0.000048 -0.180697 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053234 0.7010744 0.6545929 ********************************************************************** 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 -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06064 0.41304 -0.05953 -0.25027 -0.30074 2 1PX 0.02542 -0.02945 0.00345 -0.18556 0.00029 3 1PY -0.01003 -0.06035 0.00580 0.02705 -0.20439 4 1PZ 0.00349 0.03334 0.00417 0.06583 -0.01901 5 2 C 1S 0.06065 0.41303 -0.05952 -0.25028 0.30072 6 1PX 0.02543 -0.02947 0.00345 -0.18556 -0.00026 7 1PY 0.01003 0.06034 -0.00580 -0.02710 -0.20439 8 1PZ 0.00349 0.03335 0.00417 0.06583 0.01896 9 3 C 1S 0.01806 0.32675 -0.04894 0.17463 0.38235 10 1PX 0.00965 0.01726 0.00023 -0.15220 0.03733 11 1PY 0.00713 0.11651 -0.01662 0.06352 0.00332 12 1PZ -0.00276 -0.00813 0.00171 0.06944 -0.01754 13 4 C 1S 0.00847 0.29619 -0.04775 0.38777 0.17282 14 1PX 0.00569 0.09897 -0.01414 0.03796 0.07634 15 1PY 0.00161 0.04479 -0.00722 0.06444 -0.11990 16 1PZ -0.00227 -0.04782 0.00737 -0.01980 -0.03669 17 5 C 1S 0.00847 0.29619 -0.04776 0.38777 -0.17279 18 1PX 0.00569 0.09898 -0.01415 0.03797 -0.07632 19 1PY -0.00161 -0.04476 0.00722 -0.06443 -0.11992 20 1PZ -0.00227 -0.04784 0.00737 -0.01982 0.03665 21 6 C 1S 0.01805 0.32675 -0.04894 0.17463 -0.38235 22 1PX 0.00965 0.01728 0.00022 -0.15219 -0.03734 23 1PY -0.00712 -0.11650 0.01662 -0.06357 0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06942 0.01755 25 7 C 1S 0.06747 0.19936 -0.05038 -0.31639 -0.30271 26 1PX 0.00850 -0.08852 -0.00023 0.05477 0.09979 27 1PY -0.02723 -0.06520 0.01342 0.07969 -0.00182 28 1PZ 0.01847 0.02933 0.00668 -0.00868 -0.03427 29 8 C 1S 0.06750 0.19936 -0.05039 -0.31642 0.30270 30 1PX 0.00851 -0.08853 -0.00023 0.05479 -0.09978 31 1PY 0.02723 0.06518 -0.01342 -0.07967 -0.00186 32 1PZ 0.01849 0.02934 0.00668 -0.00870 0.03427 33 9 H 1S 0.00608 0.09961 -0.01536 0.04584 0.17474 34 10 H 1S 0.00150 0.08382 -0.01415 0.14412 0.06975 35 11 H 1S 0.00150 0.08382 -0.01415 0.14412 -0.06974 36 12 H 1S 0.00608 0.09961 -0.01536 0.04584 -0.17474 37 13 H 1S 0.02307 0.06507 -0.01685 -0.10628 -0.14077 38 14 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 39 15 S 1S 0.63389 -0.02776 -0.00743 -0.02251 0.00001 40 1PX 0.15145 -0.12070 -0.30230 0.09627 -0.00002 41 1PY -0.00002 -0.00001 -0.00005 0.00000 -0.04853 42 1PZ 0.14318 0.00135 0.36670 0.07495 -0.00003 43 1D 0 0.04156 0.00556 0.07700 0.00422 0.00000 44 1D+1 -0.07305 0.01519 0.00933 -0.01605 0.00000 45 1D-1 -0.00002 0.00000 -0.00001 0.00000 0.00366 46 1D+2 0.05202 -0.01258 -0.04377 0.00717 0.00000 47 1D-2 0.00001 0.00000 -0.00001 0.00000 0.00447 48 16 H 1S 0.03844 0.06965 -0.03630 -0.14305 -0.09384 49 17 H 1S 0.02309 0.06507 -0.01685 -0.10630 0.14077 50 18 O 1S 0.44563 0.02130 0.58786 0.06685 -0.00002 51 1PX 0.09690 -0.01912 0.02871 0.02636 -0.00001 52 1PY 0.00003 0.00000 0.00002 0.00000 -0.01147 53 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 54 19 O 1S 0.42851 -0.15823 -0.57018 0.08785 -0.00002 55 1PX -0.22782 0.04859 0.17944 -0.00867 0.00000 56 1PY -0.00003 0.00001 0.00002 0.00000 -0.01146 57 1PZ 0.12378 -0.03186 -0.04360 0.03046 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13123 -0.19803 0.20639 -0.21131 -0.02971 2 1PX -0.15856 0.21371 0.04187 0.13363 -0.03343 3 1PY -0.08668 0.07078 -0.31043 -0.12597 -0.04767 4 1PZ 0.05863 -0.08260 -0.03368 -0.06281 0.05919 5 2 C 1S 0.13117 -0.19808 0.20641 0.21136 -0.02936 6 1PX 0.15860 0.21370 0.04181 -0.13352 -0.03369 7 1PY -0.08665 -0.07068 0.31044 -0.12611 0.04745 8 1PZ -0.05866 -0.08260 -0.03361 0.06267 0.05934 9 3 C 1S -0.28201 -0.18680 -0.29078 0.12655 0.03974 10 1PX 0.16702 -0.14970 0.01807 0.26166 -0.01064 11 1PY -0.01296 -0.01756 0.19787 -0.01171 0.01228 12 1PZ -0.07693 0.07986 -0.01351 -0.13106 0.01545 13 4 C 1S -0.28034 0.29491 0.10219 -0.24440 -0.03405 14 1PX -0.06410 -0.15314 -0.10915 0.06750 0.05683 15 1PY 0.18573 0.11612 0.20261 0.15088 -0.03111 16 1PZ 0.03187 0.07640 0.05058 -0.03381 -0.02285 17 5 C 1S 0.28040 0.29486 0.10220 0.24447 -0.03363 18 1PX 0.06405 -0.15313 -0.10912 -0.06763 0.05670 19 1PY 0.18573 -0.11620 -0.20263 0.15081 0.03138 20 1PZ -0.03181 0.07637 0.05053 0.03390 -0.02278 21 6 C 1S 0.28199 -0.18683 -0.29078 -0.12661 0.03951 22 1PX -0.16705 -0.14966 0.01808 -0.26164 -0.01109 23 1PY -0.01301 0.01751 -0.19786 -0.01175 -0.01230 24 1PZ 0.07695 0.07985 -0.01356 0.13104 0.01567 25 7 C 1S -0.35978 0.28082 -0.16837 0.24349 -0.08809 26 1PX 0.03079 0.10640 -0.06141 0.20050 0.07011 27 1PY -0.00314 0.01005 -0.17413 0.06889 -0.05493 28 1PZ -0.00223 -0.04933 0.01179 -0.08765 0.04769 29 8 C 1S 0.35981 0.28076 -0.16837 -0.24331 -0.08856 30 1PX -0.03076 0.10642 -0.06146 -0.20062 0.06979 31 1PY -0.00316 -0.01002 0.17412 0.06874 0.05507 32 1PZ 0.00222 -0.04933 0.01184 0.08758 0.04791 33 9 H 1S -0.11676 -0.07304 -0.24978 0.06684 0.00929 34 10 H 1S -0.13795 0.18818 0.05354 -0.19397 -0.04016 35 11 H 1S 0.13798 0.18814 0.05355 0.19404 -0.03982 36 12 H 1S 0.11675 -0.07305 -0.24978 -0.06685 0.00917 37 13 H 1S -0.16441 0.13490 -0.18089 0.15856 -0.06256 38 14 H 1S 0.14830 0.19271 -0.08304 -0.20660 -0.02107 39 15 S 1S 0.00003 0.09480 -0.00701 -0.00045 0.50448 40 1PX -0.00003 -0.08010 -0.00407 0.00007 -0.06771 41 1PY -0.06997 0.00000 0.00002 0.09163 0.00008 42 1PZ -0.00004 -0.07203 0.00410 0.00008 -0.05751 43 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 44 1D+1 0.00001 0.01224 -0.00061 -0.00001 0.00939 45 1D-1 0.00591 0.00000 0.00000 -0.00685 0.00000 46 1D+2 0.00000 -0.01093 0.00657 0.00001 -0.00919 47 1D-2 0.00545 0.00000 0.00000 -0.00141 0.00000 48 16 H 1S -0.14827 0.19274 -0.08304 0.20667 -0.02066 49 17 H 1S 0.16443 0.13488 -0.18089 -0.15843 -0.06286 50 18 O 1S -0.00002 -0.06140 -0.00520 0.00043 -0.49783 51 1PX -0.00001 -0.01718 -0.00462 -0.00004 0.05770 52 1PY -0.01825 0.00000 0.00001 0.03525 0.00006 53 1PZ -0.00001 -0.02297 -0.00205 0.00024 -0.28198 54 19 O 1S -0.00004 -0.12087 0.02816 0.00045 -0.49636 55 1PX 0.00000 -0.02793 0.00615 0.00023 -0.26850 56 1PY -0.02048 0.00000 0.00001 0.04506 0.00001 57 1PZ -0.00001 -0.02671 0.00337 -0.00006 0.09326 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 1 1 C 1S -0.09119 -0.03620 0.20624 0.06037 0.03516 2 1PX -0.15949 0.11667 0.15309 -0.21490 -0.01637 3 1PY -0.08589 -0.24196 0.08106 -0.06334 -0.00531 4 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0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.66815 52 1PY 0.00000 1.63617 53 1PZ 0.00000 0.00000 1.46478 54 19 O 1S 0.00000 0.00000 0.00000 1.87419 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51521 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.64441 57 1PZ 0.00000 1.63907 Gross orbital populations: 1 1 1 C 1S 1.08973 2 1PX 0.94268 3 1PY 0.95305 4 1PZ 0.96330 5 2 C 1S 1.08973 6 1PX 0.94268 7 1PY 0.95306 8 1PZ 0.96334 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00485 13 4 C 1S 1.10810 14 1PX 1.03476 15 1PY 0.99099 16 1PZ 0.99167 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99096 20 1PZ 0.99167 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07193 24 1PZ 1.00485 25 7 C 1S 1.13337 26 1PX 1.05873 27 1PY 1.13171 28 1PZ 1.08884 29 8 C 1S 1.13338 30 1PX 1.05871 31 1PY 1.13174 32 1PZ 1.08881 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.83411 38 14 H 1S 0.82429 39 15 S 1S 1.80178 40 1PX 0.81613 41 1PY 0.75528 42 1PZ 0.80750 43 1D 0 0.10738 44 1D+1 0.20228 45 1D-1 0.05507 46 1D+2 0.06768 47 1D-2 0.04649 48 16 H 1S 0.82430 49 17 H 1S 0.83412 50 18 O 1S 1.87481 51 1PX 1.66815 52 1PY 1.63617 53 1PZ 1.46478 54 19 O 1S 1.87419 55 1PX 1.51521 56 1PY 1.64441 57 1PZ 1.63907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948759 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948818 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125518 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172179 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 4.412649 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412633 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844512 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.834114 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824290 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659593 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824299 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834117 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643904 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.672880 Mulliken charges: 1 1 C 0.051241 2 C 0.051182 3 C -0.172165 4 C -0.125518 5 C -0.125510 6 C -0.172179 7 C -0.412649 8 C -0.412633 9 H 0.155485 10 H 0.150228 11 H 0.150227 12 H 0.155488 13 H 0.165886 14 H 0.175710 15 S 1.340407 16 H 0.175701 17 H 0.165883 18 O -0.643904 19 O -0.672880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051241 2 C 0.051182 3 C -0.016680 4 C 0.024709 5 C 0.024718 6 C -0.016691 7 C -0.071062 8 C -0.071040 15 S 1.340407 18 O -0.643904 19 O -0.672880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2229 Y= -0.0001 Z= -1.9526 Tot= 3.7682 N-N= 3.377090880930D+02 E-N=-6.035171000190D+02 KE=-3.434119058184D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911275 2 O -1.109518 -1.101034 3 O -1.091791 -0.871257 4 O -1.031672 -1.024891 5 O -0.997329 -1.002861 6 O -0.910143 -0.910248 7 O -0.858974 -0.859476 8 O -0.782181 -0.777058 9 O -0.736734 -0.735603 10 O -0.731252 -0.607864 11 O -0.640870 -0.624414 12 O -0.619890 -0.575837 13 O -0.601198 -0.606864 14 O -0.554952 -0.472067 15 O -0.552546 -0.403022 16 O -0.541596 -0.426806 17 O -0.537174 -0.519979 18 O -0.532718 -0.426749 19 O -0.521922 -0.533824 20 O -0.512256 -0.481299 21 O -0.481915 -0.442142 22 O -0.466791 -0.448289 23 O -0.443620 -0.438847 24 O -0.435142 -0.269251 25 O -0.431658 -0.268670 26 O -0.415217 -0.381822 27 O -0.398902 -0.404879 28 O -0.329464 -0.303507 29 O -0.329417 -0.340760 30 V -0.054841 -0.293510 31 V -0.015586 -0.176832 32 V 0.016249 -0.263520 33 V 0.027783 -0.230585 34 V 0.046743 -0.097465 35 V 0.082052 -0.238585 36 V 0.102038 -0.037335 37 V 0.130768 -0.214233 38 V 0.134064 -0.206933 39 V 0.148558 -0.229270 40 V 0.159654 -0.195997 41 V 0.169936 -0.217925 42 V 0.175799 -0.197584 43 V 0.183565 -0.207580 44 V 0.196615 -0.235349 45 V 0.197516 -0.222738 46 V 0.201913 -0.240601 47 V 0.204240 -0.244152 48 V 0.208172 -0.268417 49 V 0.213878 -0.230406 50 V 0.215100 -0.230320 51 V 0.215316 -0.232410 52 V 0.220597 -0.224944 53 V 0.289532 -0.077373 54 V 0.292939 -0.123732 55 V 0.301225 -0.085607 56 V 0.302111 -0.106761 57 V 0.337420 -0.036232 Total kinetic energy from orbitals=-3.434119058184D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RPM6|ZDO|C8H8O2S1|PS4615|07-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.6959829733 ,0.8389128762,-0.5086739218|C,-0.6330736725,-0.5941751108,-0.779653810 8|C,-1.7393065941,-1.4255605403,-0.3227369296|C,-2.8115950309,-0.88957 45,0.308695922|C,-2.8739756413,0.5318654066,0.5775236392|C,-1.86113355 49,1.3497819371,0.2020912606|C,0.4094692908,1.6251236926,-0.7288661448 |C,0.5312963273,-1.1494826637,-1.2535574887|H,-1.6746685024,-2.4944940 934,-0.525384637|H,-3.649301667,-1.5052956011,0.6346075559|H,-3.755402 2867,0.9131888215,1.0920756757|H,-1.890380601,2.4203895821,0.404098778 7|H,0.4838128165,2.6204164364,-0.3058663574|H,1.19756534,-0.660206589, -1.9577378291|S,1.8150456589,0.0452803656,0.3373935296|H,1.1036090005, 1.4842926675,-1.5519620516|H,0.696380893,-2.2203560923,-1.2211982643|O ,1.4471446881,-0.2258471471,1.6859925491|O,3.1203625091,0.2065785521,- 0.2128794757||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=5.8 18e-009|RMSF=4.589e-006|Dipole=-1.2780992,0.085022,-0.7464182|PG=C01 [ X(C8H8O2S1)]||@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 10:15:59 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_berny_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6959829733,0.8389128762,-0.5086739218 C,0,-0.6330736725,-0.5941751108,-0.7796538108 C,0,-1.7393065941,-1.4255605403,-0.3227369296 C,0,-2.8115950309,-0.8895745,0.308695922 C,0,-2.8739756413,0.5318654066,0.5775236392 C,0,-1.8611335549,1.3497819371,0.2020912606 C,0,0.4094692908,1.6251236926,-0.7288661448 C,0,0.5312963273,-1.1494826637,-1.2535574887 H,0,-1.6746685024,-2.4944940934,-0.525384637 H,0,-3.649301667,-1.5052956011,0.6346075559 H,0,-3.7554022867,0.9131888215,1.0920756757 H,0,-1.890380601,2.4203895821,0.4040987787 H,0,0.4838128165,2.6204164364,-0.3058663574 H,0,1.19756534,-0.660206589,-1.9577378291 S,0,1.8150456589,0.0452803656,0.3373935296 H,0,1.1036090005,1.4842926675,-1.5519620516 H,0,0.696380893,-2.2203560923,-1.2211982643 O,0,1.4471446881,-0.2258471471,1.6859925491 O,0,3.1203625091,0.2065785521,-0.2128794757 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,15) 2.3678 calculate D2E/DX2 analytically ! ! R17 R(8,17) 1.084 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.4792 calculate D2E/DX2 analytically ! ! R19 R(15,16) 2.4792 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.4239 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9772 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8151 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3806 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9779 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8136 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3819 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4122 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1428 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4374 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7818 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4123 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1926 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 124.156 calculate D2E/DX2 analytically ! ! A21 A(13,7,16) 111.7787 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 124.1523 calculate D2E/DX2 analytically ! ! A23 A(2,8,15) 91.3619 calculate D2E/DX2 analytically ! ! A24 A(2,8,17) 121.1917 calculate D2E/DX2 analytically ! ! A25 A(14,8,17) 111.7792 calculate D2E/DX2 analytically ! ! A26 A(15,8,17) 113.3187 calculate D2E/DX2 analytically ! ! A27 A(8,15,16) 67.9914 calculate D2E/DX2 analytically ! ! A28 A(8,15,18) 113.5908 calculate D2E/DX2 analytically ! ! A29 A(8,15,19) 107.1057 calculate D2E/DX2 analytically ! ! A30 A(14,15,16) 52.2811 calculate D2E/DX2 analytically ! ! A31 A(14,15,18) 139.3087 calculate D2E/DX2 analytically ! ! A32 A(14,15,19) 84.429 calculate D2E/DX2 analytically ! ! A33 A(16,15,18) 139.3 calculate D2E/DX2 analytically ! ! A34 A(16,15,19) 84.4294 calculate D2E/DX2 analytically ! ! A35 A(18,15,19) 128.5821 calculate D2E/DX2 analytically ! ! A36 A(7,16,15) 71.4014 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0018 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7345 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7346 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0017 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4498 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.531 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0135 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9673 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -163.9603 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) 36.8253 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) 5.4148 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,16) -153.7996 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 1.4486 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -179.5368 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 171.0155 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -9.9699 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) -36.8432 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,15) 45.45 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,17) 163.9568 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,14) 153.7782 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,15) -123.9286 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,17) -5.4218 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -1.4886 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 178.8009 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 179.5392 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) -0.1713 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.003 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) -179.7165 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) 179.7244 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 0.0049 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4851 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -179.5379 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -178.8064 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.1706 calculate D2E/DX2 analytically ! ! D35 D(1,7,16,15) -86.7644 calculate D2E/DX2 analytically ! ! D36 D(13,7,16,15) 112.3164 calculate D2E/DX2 analytically ! ! D37 D(2,8,15,16) -77.161 calculate D2E/DX2 analytically ! ! D38 D(2,8,15,18) 58.5463 calculate D2E/DX2 analytically ! ! D39 D(2,8,15,19) -153.6318 calculate D2E/DX2 analytically ! ! D40 D(17,8,15,16) 157.7829 calculate D2E/DX2 analytically ! ! D41 D(17,8,15,18) -66.5098 calculate D2E/DX2 analytically ! ! D42 D(17,8,15,19) 81.3122 calculate D2E/DX2 analytically ! ! D43 D(8,15,16,7) 97.1025 calculate D2E/DX2 analytically ! ! D44 D(14,15,16,7) 120.8353 calculate D2E/DX2 analytically ! ! D45 D(18,15,16,7) -3.9685 calculate D2E/DX2 analytically ! ! D46 D(19,15,16,7) -151.9089 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695983 0.838913 -0.508674 2 6 0 -0.633074 -0.594175 -0.779654 3 6 0 -1.739307 -1.425561 -0.322737 4 6 0 -2.811595 -0.889574 0.308696 5 6 0 -2.873976 0.531865 0.577524 6 6 0 -1.861134 1.349782 0.202091 7 6 0 0.409469 1.625124 -0.728866 8 6 0 0.531296 -1.149483 -1.253557 9 1 0 -1.674669 -2.494494 -0.525385 10 1 0 -3.649302 -1.505296 0.634608 11 1 0 -3.755402 0.913189 1.092076 12 1 0 -1.890381 2.420390 0.404099 13 1 0 0.483813 2.620416 -0.305866 14 1 0 1.197565 -0.660207 -1.957738 15 16 0 1.815046 0.045280 0.337394 16 1 0 1.103609 1.484293 -1.551962 17 1 0 0.696381 -2.220356 -1.221198 18 8 0 1.447145 -0.225847 1.685993 19 8 0 3.120363 0.206579 -0.212879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500187 1.457301 0.000000 4 C 2.851592 2.453104 1.354914 0.000000 5 C 2.453111 2.851585 2.435048 1.447982 0.000000 6 C 1.457309 2.500185 2.827156 2.435048 1.354912 7 C 1.374277 2.452501 3.753512 4.216100 3.699038 8 C 2.452505 1.374303 2.469470 3.699069 4.216120 9 H 3.474148 2.181922 1.089891 2.136366 3.437091 10 H 3.940114 3.453680 2.137977 1.089534 2.180462 11 H 3.453688 3.940108 3.396481 2.180461 1.089534 12 H 2.181928 3.474146 3.916943 3.437092 2.136366 13 H 2.146347 3.435915 4.616544 4.853600 4.051810 14 H 2.816500 2.177953 3.447348 4.611149 4.942270 15 S 2.766035 2.765861 3.902892 4.720231 4.720312 16 H 2.177957 2.816479 4.249754 4.942278 4.611183 17 H 3.435912 2.146363 2.715052 4.051845 4.853614 18 O 3.247040 3.246904 3.953198 4.524858 4.524921 19 O 3.879669 3.879526 5.127605 6.054892 6.054968 6 7 8 9 10 6 C 0.000000 7 C 2.469440 0.000000 8 C 3.753526 2.826408 0.000000 9 H 3.916944 4.621286 2.684320 0.000000 10 H 3.396481 5.303980 4.600997 2.494649 0.000000 11 H 2.137976 4.600960 5.303998 4.307892 2.463656 12 H 1.089891 2.684281 4.621291 5.006651 4.307893 13 H 2.715015 1.084003 3.887481 5.556036 5.915118 14 H 4.249771 2.711818 1.085898 3.696752 5.561164 15 S 3.903117 2.368219 2.367825 4.401471 5.687857 16 H 3.447390 1.085887 2.711708 4.960185 6.025685 17 H 4.616548 3.887470 1.084006 2.486199 4.779151 18 O 3.953388 3.214717 3.214473 4.447771 5.358747 19 O 5.127808 3.102814 3.102447 5.512329 7.033996 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 4.779102 2.486133 0.000000 14 H 6.025680 4.960217 3.741739 0.000000 15 S 5.687943 4.401792 2.969392 2.479238 0.000000 16 H 5.561213 3.696813 1.796574 2.184573 2.479226 17 H 5.915126 5.556028 4.931135 1.796592 2.968792 18 O 5.358790 4.448022 3.605097 3.678006 1.423931 19 O 7.034085 5.512637 3.575843 2.737334 1.425717 16 17 18 19 16 H 0.000000 17 H 3.741612 0.000000 18 O 3.677900 3.604646 0.000000 19 O 2.737333 3.575249 2.567560 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656196 0.730055 -0.645152 2 6 0 -0.656063 -0.729784 -0.645313 3 6 0 -1.801616 -1.413618 -0.058965 4 6 0 -2.852866 -0.724188 0.446358 5 6 0 -2.852981 0.723794 0.446568 6 6 0 -1.801870 1.413538 -0.058610 7 6 0 0.484970 1.413490 -0.990542 8 6 0 0.485256 -1.412918 -0.990899 9 1 0 -1.783817 -2.503364 -0.059337 10 1 0 -3.719591 -1.232156 0.868069 11 1 0 -3.719751 1.231500 0.868500 12 1 0 -1.784234 2.503287 -0.058650 13 1 0 0.601227 2.465845 -0.757953 14 1 0 1.177545 -1.091883 -1.763458 15 16 0 1.810876 -0.000081 0.370431 16 1 0 1.177526 1.092690 -1.762943 17 1 0 0.601746 -2.465291 -0.758495 18 8 0 1.422178 -0.000241 1.740283 19 8 0 3.125762 0.000048 -0.180697 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053234 0.7010744 0.6545929 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.240029907748 1.379603360129 -1.219160040990 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239778472271 -1.379091842111 -1.219463983245 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.404560859030 -2.671351193939 -0.111426784518 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.391134948816 -1.368517328720 0.843495167746 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.391352190039 1.367771548944 0.843890606473 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.405040309188 2.671199737107 -0.110756443019 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 25 - 28 0.916459642502 2.671109582672 -1.871853612238 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 29 - 32 0.917000137365 -2.670027769391 -1.872527241990 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.370926137325 -4.730672549004 -0.112130328534 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.029008203780 -2.328436849632 1.640412404659 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 35 - 35 -7.029311206949 2.327198362975 1.641227040463 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 36 - 36 -3.371714466379 4.730526266931 -0.110831700599 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.136155103651 4.659771281706 -1.432324026740 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.225237712677 -2.063360170724 -3.332452170491 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.422059276861 -0.000152898299 0.700013425709 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 H16 Shell 16 S 6 bf 48 - 48 2.225202118262 2.064884247874 -3.331478826599 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 49 - 49 1.137135006576 -4.658724046090 -1.433347664196 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 O18 Shell 18 SP 6 bf 50 - 53 2.687527846021 -0.000455831078 3.288658862377 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 5.906835039835 0.000091238653 -0.341468305955 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7090880930 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\TS_berny_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) = 0.400174428711E-02 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 1.0001 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=3.33D-01 Max=5.29D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.63D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.60D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.52D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.51D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.15D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.80D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06064 0.41304 -0.05953 -0.25027 -0.30074 2 1PX 0.02542 -0.02945 0.00345 -0.18556 0.00029 3 1PY -0.01003 -0.06035 0.00580 0.02705 -0.20439 4 1PZ 0.00349 0.03334 0.00417 0.06583 -0.01901 5 2 C 1S 0.06065 0.41303 -0.05952 -0.25028 0.30072 6 1PX 0.02543 -0.02947 0.00345 -0.18556 -0.00026 7 1PY 0.01003 0.06034 -0.00580 -0.02710 -0.20439 8 1PZ 0.00349 0.03335 0.00417 0.06583 0.01896 9 3 C 1S 0.01806 0.32675 -0.04894 0.17463 0.38235 10 1PX 0.00965 0.01726 0.00023 -0.15220 0.03733 11 1PY 0.00713 0.11651 -0.01662 0.06352 0.00332 12 1PZ -0.00276 -0.00813 0.00171 0.06944 -0.01754 13 4 C 1S 0.00847 0.29619 -0.04775 0.38777 0.17282 14 1PX 0.00569 0.09897 -0.01414 0.03796 0.07634 15 1PY 0.00161 0.04479 -0.00722 0.06444 -0.11990 16 1PZ -0.00227 -0.04782 0.00737 -0.01980 -0.03669 17 5 C 1S 0.00847 0.29619 -0.04776 0.38777 -0.17279 18 1PX 0.00569 0.09898 -0.01415 0.03797 -0.07632 19 1PY -0.00161 -0.04476 0.00722 -0.06443 -0.11992 20 1PZ -0.00227 -0.04784 0.00737 -0.01982 0.03665 21 6 C 1S 0.01805 0.32675 -0.04894 0.17463 -0.38235 22 1PX 0.00965 0.01728 0.00022 -0.15219 -0.03734 23 1PY -0.00712 -0.11650 0.01662 -0.06357 0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06942 0.01755 25 7 C 1S 0.06747 0.19936 -0.05038 -0.31639 -0.30271 26 1PX 0.00850 -0.08852 -0.00023 0.05477 0.09979 27 1PY -0.02723 -0.06520 0.01342 0.07969 -0.00182 28 1PZ 0.01847 0.02933 0.00668 -0.00868 -0.03427 29 8 C 1S 0.06750 0.19936 -0.05039 -0.31642 0.30270 30 1PX 0.00851 -0.08853 -0.00023 0.05479 -0.09978 31 1PY 0.02723 0.06518 -0.01342 -0.07967 -0.00186 32 1PZ 0.01849 0.02934 0.00668 -0.00870 0.03427 33 9 H 1S 0.00608 0.09961 -0.01536 0.04584 0.17474 34 10 H 1S 0.00150 0.08382 -0.01415 0.14412 0.06975 35 11 H 1S 0.00150 0.08382 -0.01415 0.14412 -0.06974 36 12 H 1S 0.00608 0.09961 -0.01536 0.04584 -0.17474 37 13 H 1S 0.02307 0.06507 -0.01685 -0.10628 -0.14077 38 14 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 39 15 S 1S 0.63389 -0.02776 -0.00743 -0.02251 0.00001 40 1PX 0.15145 -0.12070 -0.30230 0.09627 -0.00002 41 1PY -0.00002 -0.00001 -0.00005 0.00000 -0.04853 42 1PZ 0.14318 0.00135 0.36670 0.07495 -0.00003 43 1D 0 0.04156 0.00556 0.07700 0.00422 0.00000 44 1D+1 -0.07305 0.01519 0.00933 -0.01605 0.00000 45 1D-1 -0.00002 0.00000 -0.00001 0.00000 0.00366 46 1D+2 0.05202 -0.01258 -0.04377 0.00717 0.00000 47 1D-2 0.00001 0.00000 -0.00001 0.00000 0.00447 48 16 H 1S 0.03844 0.06965 -0.03630 -0.14305 -0.09384 49 17 H 1S 0.02309 0.06507 -0.01685 -0.10630 0.14077 50 18 O 1S 0.44563 0.02130 0.58786 0.06685 -0.00002 51 1PX 0.09690 -0.01912 0.02871 0.02636 -0.00001 52 1PY 0.00003 0.00000 0.00002 0.00000 -0.01147 53 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 54 19 O 1S 0.42851 -0.15823 -0.57018 0.08785 -0.00002 55 1PX -0.22782 0.04859 0.17944 -0.00867 0.00000 56 1PY -0.00003 0.00001 0.00002 0.00000 -0.01146 57 1PZ 0.12378 -0.03186 -0.04360 0.03046 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13123 -0.19803 0.20639 -0.21131 -0.02971 2 1PX -0.15856 0.21371 0.04187 0.13363 -0.03343 3 1PY -0.08668 0.07078 -0.31043 -0.12597 -0.04767 4 1PZ 0.05863 -0.08260 -0.03368 -0.06281 0.05919 5 2 C 1S 0.13117 -0.19808 0.20641 0.21136 -0.02936 6 1PX 0.15860 0.21370 0.04181 -0.13352 -0.03369 7 1PY -0.08665 -0.07068 0.31044 -0.12611 0.04745 8 1PZ -0.05866 -0.08260 -0.03361 0.06267 0.05934 9 3 C 1S -0.28201 -0.18680 -0.29078 0.12655 0.03974 10 1PX 0.16702 -0.14970 0.01807 0.26166 -0.01064 11 1PY -0.01296 -0.01756 0.19787 -0.01171 0.01228 12 1PZ -0.07693 0.07986 -0.01351 -0.13106 0.01545 13 4 C 1S -0.28034 0.29491 0.10219 -0.24440 -0.03405 14 1PX -0.06410 -0.15314 -0.10915 0.06750 0.05683 15 1PY 0.18573 0.11612 0.20261 0.15088 -0.03111 16 1PZ 0.03187 0.07640 0.05058 -0.03381 -0.02285 17 5 C 1S 0.28040 0.29486 0.10220 0.24447 -0.03363 18 1PX 0.06405 -0.15313 -0.10912 -0.06763 0.05670 19 1PY 0.18573 -0.11620 -0.20263 0.15081 0.03138 20 1PZ -0.03181 0.07637 0.05053 0.03390 -0.02278 21 6 C 1S 0.28199 -0.18683 -0.29078 -0.12661 0.03951 22 1PX -0.16705 -0.14966 0.01808 -0.26164 -0.01109 23 1PY -0.01301 0.01751 -0.19786 -0.01175 -0.01230 24 1PZ 0.07695 0.07985 -0.01356 0.13104 0.01567 25 7 C 1S -0.35978 0.28082 -0.16837 0.24349 -0.08809 26 1PX 0.03079 0.10640 -0.06141 0.20050 0.07011 27 1PY -0.00314 0.01005 -0.17413 0.06889 -0.05493 28 1PZ -0.00223 -0.04933 0.01179 -0.08765 0.04769 29 8 C 1S 0.35981 0.28076 -0.16837 -0.24331 -0.08856 30 1PX -0.03076 0.10642 -0.06146 -0.20062 0.06979 31 1PY -0.00316 -0.01002 0.17412 0.06874 0.05507 32 1PZ 0.00222 -0.04933 0.01184 0.08758 0.04791 33 9 H 1S -0.11676 -0.07304 -0.24978 0.06684 0.00929 34 10 H 1S -0.13795 0.18818 0.05354 -0.19397 -0.04016 35 11 H 1S 0.13798 0.18814 0.05355 0.19404 -0.03982 36 12 H 1S 0.11675 -0.07305 -0.24978 -0.06685 0.00917 37 13 H 1S -0.16441 0.13490 -0.18089 0.15856 -0.06256 38 14 H 1S 0.14830 0.19271 -0.08304 -0.20660 -0.02107 39 15 S 1S 0.00003 0.09480 -0.00701 -0.00045 0.50448 40 1PX -0.00003 -0.08010 -0.00407 0.00007 -0.06771 41 1PY -0.06997 0.00000 0.00002 0.09163 0.00008 42 1PZ -0.00004 -0.07203 0.00410 0.00008 -0.05750 43 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 44 1D+1 0.00001 0.01224 -0.00061 -0.00001 0.00939 45 1D-1 0.00591 0.00000 0.00000 -0.00685 0.00000 46 1D+2 0.00000 -0.01093 0.00657 0.00001 -0.00919 47 1D-2 0.00545 0.00000 0.00000 -0.00141 0.00000 48 16 H 1S -0.14827 0.19274 -0.08304 0.20667 -0.02066 49 17 H 1S 0.16443 0.13488 -0.18089 -0.15843 -0.06286 50 18 O 1S -0.00002 -0.06140 -0.00520 0.00043 -0.49783 51 1PX -0.00001 -0.01718 -0.00462 -0.00004 0.05770 52 1PY -0.01825 0.00000 0.00001 0.03525 0.00006 53 1PZ -0.00001 -0.02297 -0.00205 0.00024 -0.28198 54 19 O 1S -0.00004 -0.12087 0.02816 0.00045 -0.49636 55 1PX 0.00000 -0.02793 0.00615 0.00023 -0.26850 56 1PY -0.02048 0.00000 0.00001 0.04506 0.00001 57 1PZ -0.00001 -0.02671 0.00337 -0.00006 0.09326 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 1 1 C 1S -0.09119 -0.03620 0.20624 0.06037 0.03516 2 1PX -0.15949 0.11667 0.15309 -0.21490 -0.01637 3 1PY -0.08589 -0.24196 0.08106 -0.06334 -0.00531 4 1PZ 0.04432 -0.09973 -0.06034 -0.19787 0.06037 5 2 C 1S -0.09119 -0.03617 -0.20625 0.06026 -0.03543 6 1PX -0.15952 0.11666 -0.15308 -0.21488 0.01729 7 1PY 0.08586 0.24199 0.08108 0.06331 -0.00572 8 1PZ 0.04434 -0.09971 0.06032 -0.19816 -0.05964 9 3 C 1S -0.01672 0.07895 0.18146 0.00931 -0.01527 10 1PX -0.04767 -0.24749 0.02731 0.03374 -0.01271 11 1PY 0.28503 -0.10198 -0.21384 -0.04478 -0.11429 12 1PZ 0.00999 0.10537 -0.01300 -0.17780 -0.01079 13 4 C 1S -0.03379 -0.02857 -0.19132 -0.01655 -0.00961 14 1PX 0.29621 0.09767 0.13514 -0.17988 -0.05569 15 1PY 0.14654 -0.28808 0.08706 -0.01956 -0.00547 16 1PZ -0.15052 -0.05456 -0.06541 -0.03367 0.02090 17 5 C 1S -0.03379 -0.02861 0.19131 -0.01651 0.00969 18 1PX 0.29622 0.09766 -0.13512 -0.17968 0.05649 19 1PY -0.14645 0.28809 0.08708 0.01952 -0.00566 20 1PZ -0.15058 -0.05449 0.06544 -0.03371 -0.02082 21 6 C 1S -0.01672 0.07899 -0.18145 0.00936 0.01523 22 1PX -0.04762 -0.24749 -0.02734 0.03378 0.01260 23 1PY -0.28503 0.10193 -0.21384 0.04444 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0.00000 0.00000 1.80178 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81613 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75528 42 1PZ 0.00000 0.80750 43 1D 0 0.00000 0.00000 0.10738 44 1D+1 0.00000 0.00000 0.00000 0.20228 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05507 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06768 47 1D-2 0.00000 0.04649 48 16 H 1S 0.00000 0.00000 0.82430 49 17 H 1S 0.00000 0.00000 0.00000 0.83412 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87481 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.66815 52 1PY 0.00000 1.63617 53 1PZ 0.00000 0.00000 1.46478 54 19 O 1S 0.00000 0.00000 0.00000 1.87419 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51521 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.64441 57 1PZ 0.00000 1.63907 Gross orbital populations: 1 1 1 C 1S 1.08973 2 1PX 0.94268 3 1PY 0.95305 4 1PZ 0.96330 5 2 C 1S 1.08973 6 1PX 0.94268 7 1PY 0.95306 8 1PZ 0.96334 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00485 13 4 C 1S 1.10810 14 1PX 1.03476 15 1PY 0.99099 16 1PZ 0.99167 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99096 20 1PZ 0.99167 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07193 24 1PZ 1.00485 25 7 C 1S 1.13337 26 1PX 1.05873 27 1PY 1.13171 28 1PZ 1.08884 29 8 C 1S 1.13338 30 1PX 1.05871 31 1PY 1.13174 32 1PZ 1.08881 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.83411 38 14 H 1S 0.82429 39 15 S 1S 1.80178 40 1PX 0.81613 41 1PY 0.75528 42 1PZ 0.80750 43 1D 0 0.10738 44 1D+1 0.20228 45 1D-1 0.05507 46 1D+2 0.06768 47 1D-2 0.04649 48 16 H 1S 0.82430 49 17 H 1S 0.83412 50 18 O 1S 1.87481 51 1PX 1.66815 52 1PY 1.63617 53 1PZ 1.46478 54 19 O 1S 1.87419 55 1PX 1.51521 56 1PY 1.64441 57 1PZ 1.63907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948759 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948818 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125518 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172179 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 4.412649 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412633 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844512 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.834114 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824290 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659593 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824299 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834117 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643904 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.672880 Mulliken charges: 1 1 C 0.051241 2 C 0.051182 3 C -0.172165 4 C -0.125518 5 C -0.125510 6 C -0.172179 7 C -0.412649 8 C -0.412633 9 H 0.155485 10 H 0.150228 11 H 0.150227 12 H 0.155488 13 H 0.165886 14 H 0.175710 15 S 1.340407 16 H 0.175701 17 H 0.165883 18 O -0.643904 19 O -0.672880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051241 2 C 0.051182 3 C -0.016680 4 C 0.024709 5 C 0.024718 6 C -0.016691 7 C -0.071062 8 C -0.071040 15 S 1.340407 18 O -0.643904 19 O -0.672880 APT charges: 1 1 C -0.081847 2 C -0.082097 3 C -0.166441 4 C -0.161604 5 C -0.161530 6 C -0.166483 7 C -0.264743 8 C -0.264654 9 H 0.179000 10 H 0.190468 11 H 0.190460 12 H 0.179012 13 H 0.220281 14 H 0.123270 15 S 1.671599 16 H 0.123249 17 H 0.220279 18 O -0.792433 19 O -0.955849 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081847 2 C -0.082097 3 C 0.012559 4 C 0.028864 5 C 0.028930 6 C 0.012529 7 C 0.078788 8 C 0.078895 15 S 1.671599 18 O -0.792433 19 O -0.955849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2229 Y= -0.0001 Z= -1.9526 Tot= 3.7682 N-N= 3.377090880930D+02 E-N=-6.035171000353D+02 KE=-3.434119058231D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911275 2 O -1.109518 -1.101034 3 O -1.091791 -0.871257 4 O -1.031672 -1.024891 5 O -0.997329 -1.002861 6 O -0.910143 -0.910248 7 O -0.858974 -0.859476 8 O -0.782181 -0.777058 9 O -0.736734 -0.735603 10 O -0.731252 -0.607864 11 O -0.640870 -0.624414 12 O -0.619890 -0.575837 13 O -0.601198 -0.606864 14 O -0.554952 -0.472067 15 O -0.552546 -0.403022 16 O -0.541596 -0.426806 17 O -0.537174 -0.519979 18 O -0.532718 -0.426749 19 O -0.521922 -0.533824 20 O -0.512256 -0.481299 21 O -0.481915 -0.442142 22 O -0.466791 -0.448289 23 O -0.443620 -0.438847 24 O -0.435142 -0.269251 25 O -0.431658 -0.268670 26 O -0.415217 -0.381822 27 O -0.398902 -0.404879 28 O -0.329464 -0.303507 29 O -0.329417 -0.340760 30 V -0.054841 -0.293510 31 V -0.015586 -0.176832 32 V 0.016249 -0.263520 33 V 0.027783 -0.230585 34 V 0.046743 -0.097465 35 V 0.082052 -0.238585 36 V 0.102038 -0.037335 37 V 0.130768 -0.214233 38 V 0.134064 -0.206933 39 V 0.148558 -0.229270 40 V 0.159654 -0.195997 41 V 0.169936 -0.217925 42 V 0.175799 -0.197584 43 V 0.183565 -0.207580 44 V 0.196615 -0.235349 45 V 0.197516 -0.222738 46 V 0.201913 -0.240601 47 V 0.204240 -0.244152 48 V 0.208172 -0.268417 49 V 0.213878 -0.230406 50 V 0.215100 -0.230320 51 V 0.215316 -0.232410 52 V 0.220597 -0.224944 53 V 0.289532 -0.077373 54 V 0.292939 -0.123732 55 V 0.301225 -0.085607 56 V 0.302111 -0.106761 57 V 0.337420 -0.036232 Total kinetic energy from orbitals=-3.434119058231D+01 Exact polarizability: 160.785 -0.008 107.373 -19.755 -0.004 61.762 Approx polarizability: 131.067 0.004 83.334 -27.278 -0.001 56.608 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 --- -486.6339 -1.7353 -1.3354 -0.0181 0.1379 0.8946 Low frequencies --- 2.0531 73.6275 77.7182 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2234431 77.6736575 29.4604178 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 -- -486.6339 73.6275 77.7182 Red. masses -- 5.9706 7.6310 6.2033 Frc consts -- 0.8331 0.0244 0.0221 IR Inten -- 10.1997 3.4698 1.5980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.06 0.04 -0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 9 1 0.02 0.02 -0.02 0.08 0.00 -0.01 0.20 0.05 0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 11 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 12 1 0.02 -0.02 -0.02 0.09 0.00 0.00 -0.20 0.05 -0.39 13 1 0.27 -0.20 0.38 0.05 -0.01 -0.17 -0.10 0.08 -0.10 14 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 16 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.04 17 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 18 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 19 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 4 5 6 A A A Frequencies -- 97.9717 149.9241 165.3676 Red. masses -- 6.5303 10.1529 4.0964 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4801 4.9919 16.5034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 2 6 0.05 0.10 0.01 0.04 0.00 -0.17 0.03 0.02 0.05 3 6 0.15 0.01 0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 4 6 0.08 -0.08 0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 5 6 -0.08 -0.08 -0.06 0.18 0.00 0.10 0.04 -0.01 0.10 6 6 -0.15 0.01 -0.08 0.07 0.00 -0.12 0.03 0.00 0.11 7 6 -0.09 0.18 0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 8 6 0.09 0.18 -0.04 0.08 0.00 -0.04 0.12 0.05 0.25 9 1 0.28 0.01 0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 10 1 0.16 -0.14 0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 11 1 -0.16 -0.14 -0.13 0.25 0.00 0.25 0.10 -0.02 0.25 12 1 -0.28 0.01 -0.16 0.03 0.00 -0.21 0.08 0.00 0.23 13 1 -0.17 0.18 0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 14 1 0.01 0.22 -0.10 0.17 0.00 0.03 0.11 -0.07 0.19 15 16 0.00 -0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 16 1 -0.01 0.22 0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 17 1 0.17 0.18 -0.07 0.06 0.00 -0.03 0.14 0.08 0.40 18 8 0.00 0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 19 8 0.00 -0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 7 8 9 A A A Frequencies -- 227.6239 241.4299 287.6631 Red. masses -- 5.2894 13.2147 3.8460 Frc consts -- 0.1615 0.4538 0.1875 IR Inten -- 5.2498 83.8249 24.9295 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 7 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 13 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 14 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 17 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 18 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 19 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 10 11 12 A A A Frequencies -- 366.2152 410.2158 442.5210 Red. masses -- 3.6334 2.5420 2.6366 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4976 0.5068 0.9941 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 17 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 18 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2664 486.3356 558.3629 Red. masses -- 2.9829 4.8318 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0984 0.3614 1.1517 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.02 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 17 1 -0.06 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 18 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2455 729.4549 741.3454 Red. masses -- 3.1357 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0287 3.3483 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 0.01 0.01 0.00 0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 3 6 0.00 -0.02 0.04 0.02 0.01 0.02 0.01 0.00 -0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 0.02 0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 -0.02 0.01 0.00 6 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 7 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 0.02 -0.01 0.04 8 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 -0.02 -0.01 -0.04 9 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 10 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 0.02 -0.01 -0.01 11 1 0.06 0.03 0.07 -0.09 0.00 -0.21 -0.02 -0.01 0.01 12 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 13 1 0.02 0.06 -0.17 0.19 -0.10 0.38 -0.22 0.13 -0.45 14 1 0.16 -0.06 0.12 -0.27 -0.15 -0.31 -0.28 -0.17 -0.34 15 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 0.00 16 1 -0.16 -0.06 -0.12 -0.27 0.15 -0.32 0.28 -0.17 0.34 17 1 -0.02 0.06 0.17 0.18 0.10 0.38 0.22 0.13 0.45 18 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0212 820.6263 859.5391 Red. masses -- 1.2593 5.6162 2.7383 Frc consts -- 0.4905 2.2284 1.1919 IR Inten -- 73.9842 2.3842 6.3429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 0.03 0.13 -0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 0.03 -0.13 -0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 -0.09 -0.14 0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 -0.05 -0.03 0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 -0.05 0.03 0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 -0.09 0.14 0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 0.10 0.10 -0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 0.10 -0.10 -0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 -0.20 -0.14 0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 -0.14 0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 -0.14 -0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 -0.20 0.14 0.09 13 1 -0.13 0.02 -0.11 0.06 0.03 0.09 0.53 0.03 0.04 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 0.13 0.14 0.07 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 0.20 -0.04 0.20 0.22 0.25 -0.07 0.13 -0.14 0.07 17 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 0.53 -0.03 0.04 18 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 894.3097 944.5291 955.8805 Red. masses -- 1.4650 1.5138 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1302 5.6590 7.1875 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 -0.02 0.01 -0.01 0.04 -0.02 0.05 2 6 -0.03 0.00 -0.06 -0.02 -0.01 -0.01 -0.04 -0.02 -0.05 3 6 0.03 -0.03 0.10 0.02 0.06 -0.05 0.04 0.09 0.00 4 6 0.03 0.01 0.06 0.04 0.02 0.02 0.02 -0.02 0.03 5 6 -0.03 0.01 -0.06 0.04 -0.02 0.02 -0.02 -0.02 -0.03 6 6 -0.03 -0.03 -0.10 0.02 -0.06 -0.05 -0.04 0.09 0.00 7 6 -0.01 0.03 0.01 -0.05 0.07 0.07 0.04 -0.07 -0.07 8 6 0.01 0.03 -0.01 -0.05 -0.07 0.07 -0.04 -0.07 0.07 9 1 -0.27 -0.03 -0.48 0.13 0.06 0.15 0.05 0.08 -0.11 10 1 -0.16 0.03 -0.31 -0.04 -0.04 -0.22 -0.03 -0.14 -0.20 11 1 0.16 0.03 0.31 -0.04 0.04 -0.22 0.03 -0.14 0.20 12 1 0.27 -0.03 0.48 0.13 -0.06 0.15 -0.05 0.08 0.11 13 1 0.11 0.02 -0.06 0.31 0.05 -0.20 -0.33 -0.06 0.21 14 1 0.14 -0.08 0.08 -0.30 0.39 -0.01 -0.30 0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.14 -0.08 -0.08 -0.30 -0.39 -0.01 0.30 0.39 0.01 17 1 -0.11 0.02 0.06 0.31 -0.05 -0.20 0.33 -0.06 -0.21 18 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6684 976.2084 985.6472 Red. masses -- 1.6688 2.9047 1.6946 Frc consts -- 0.8999 1.6310 0.9700 IR Inten -- 21.3200 194.9354 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 -0.02 0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 0.03 0.02 0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 -0.04 0.00 -0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 0.02 -0.01 0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 0.02 0.01 0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 -0.04 0.00 -0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 -0.03 -0.05 -0.06 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 -0.03 0.05 -0.06 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 0.19 0.01 0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 -0.08 -0.01 -0.17 0.26 -0.03 0.51 11 1 -0.19 -0.03 -0.32 -0.08 0.01 -0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 0.19 -0.01 0.30 0.15 0.01 0.33 13 1 -0.18 0.05 -0.07 0.02 -0.15 0.39 -0.06 0.00 0.02 14 1 -0.03 -0.21 -0.16 0.25 -0.06 0.17 -0.02 0.07 0.03 15 16 -0.01 0.00 -0.01 0.05 0.00 0.04 0.00 0.00 0.00 16 1 -0.03 0.21 -0.16 0.25 0.06 0.17 0.02 0.07 -0.03 17 1 -0.18 -0.05 -0.07 0.02 0.15 0.39 0.06 0.00 -0.02 18 8 -0.03 0.00 0.09 0.07 0.00 -0.20 0.00 0.00 0.00 19 8 0.07 0.00 -0.04 -0.19 0.00 0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1499 1049.1453 1103.5195 Red. masses -- 1.7310 1.1966 1.8017 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.3865 2.1936 3.3069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.04 0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 -0.04 0.01 3 6 -0.01 -0.03 0.02 0.00 0.01 -0.01 -0.02 0.06 0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 -0.03 6 6 -0.01 0.03 0.02 0.00 0.01 0.01 -0.02 -0.06 0.01 7 6 0.07 0.02 0.04 0.06 -0.02 0.06 0.00 -0.01 -0.01 8 6 0.07 -0.02 0.04 -0.06 -0.02 -0.06 0.00 0.01 -0.01 9 1 -0.09 -0.03 -0.05 0.03 0.01 0.01 -0.53 0.06 0.27 10 1 -0.02 0.05 0.03 0.01 -0.03 -0.02 -0.02 0.31 0.01 11 1 -0.02 -0.05 0.03 -0.01 -0.03 0.02 -0.02 -0.31 0.01 12 1 -0.09 0.03 -0.05 -0.03 0.01 -0.01 -0.53 -0.06 0.27 13 1 -0.25 0.15 -0.36 -0.29 0.11 -0.31 -0.04 -0.01 0.03 14 1 -0.30 -0.19 -0.35 0.32 0.22 0.38 0.05 -0.03 0.02 15 16 0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.30 0.19 -0.35 -0.32 0.22 -0.38 0.05 0.03 0.02 17 1 -0.25 -0.14 -0.35 0.29 0.11 0.31 -0.04 0.01 0.03 18 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0162 1193.3611 1223.1942 Red. masses -- 1.3488 1.0583 17.7458 Frc consts -- 1.0786 0.8880 15.6436 IR Inten -- 11.2434 1.5605 220.8469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.05 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 17 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8140 1304.7053 1314.1197 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4126 56.0243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 0.02 0.05 0.00 0.06 -0.01 -0.03 2 6 0.05 0.08 -0.03 -0.02 0.05 0.00 0.06 0.01 -0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 0.02 0.01 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 0.05 0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 -0.02 0.01 0.02 0.00 7 6 0.00 -0.03 -0.01 0.01 0.00 -0.01 0.02 0.01 0.00 8 6 0.00 -0.03 0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 9 1 -0.61 -0.04 0.29 0.00 -0.02 0.00 -0.18 -0.02 0.09 10 1 -0.05 0.07 0.02 0.10 -0.20 -0.05 -0.05 0.03 0.02 11 1 0.05 0.07 -0.02 -0.10 -0.20 0.05 -0.05 -0.03 0.02 12 1 0.61 -0.04 -0.29 0.00 -0.02 0.00 -0.18 0.02 0.09 13 1 -0.07 -0.01 0.00 -0.43 -0.01 0.28 -0.38 -0.01 0.26 14 1 -0.05 0.12 0.00 0.15 -0.39 -0.02 -0.19 0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.05 0.12 0.00 -0.15 -0.39 0.02 -0.19 -0.45 0.00 17 1 0.07 -0.01 0.00 0.43 -0.01 -0.28 -0.38 0.01 0.26 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7712 1381.9469 1449.3370 Red. masses -- 2.0054 1.9510 6.6481 Frc consts -- 2.1686 2.1953 8.2279 IR Inten -- 0.1100 1.9053 28.9094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 17 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.3993 1640.5979 1652.0033 Red. masses -- 7.0143 9.5786 9.8629 Frc consts -- 9.7046 15.1899 15.8590 IR Inten -- 73.3479 3.5670 2.3326 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.09 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 8 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.07 0.03 14 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 15 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 17 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2768 2698.7147 2702.1163 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8926 4.6942 4.7116 IR Inten -- 0.4873 17.2255 90.0556 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.01 0.03 -0.04 -0.04 0.03 -0.04 -0.04 8 6 0.01 -0.02 -0.01 -0.03 -0.04 0.04 0.03 0.04 -0.04 9 1 -0.08 -0.17 0.03 0.00 -0.03 0.00 0.00 0.02 0.00 10 1 -0.03 -0.27 0.02 0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 13 1 0.01 -0.02 0.00 0.07 0.36 0.07 0.07 0.38 0.07 14 1 0.01 0.00 0.02 0.39 0.15 -0.43 -0.38 -0.14 0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 -0.02 -0.39 0.15 0.42 -0.38 0.14 0.42 17 1 -0.01 -0.02 0.00 -0.07 0.36 -0.07 0.07 -0.38 0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0359 2748.4197 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4792 53.1425 58.8398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 17 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0077 2761.6551 2770.5810 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7839 IR Inten -- 421.2149 249.4161 21.0932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 8 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 10 1 0.10 0.06 -0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 11 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 12 1 0.00 0.15 0.00 -0.01 -0.35 0.00 0.00 0.20 0.00 13 1 0.07 0.55 0.12 0.03 0.23 0.05 0.06 0.52 0.12 14 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 17 1 -0.07 0.56 -0.12 0.03 -0.22 0.05 0.06 -0.52 0.12 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.975162574.250482757.04353 X 0.99977 0.00000 -0.02125 Y 0.00000 1.00000 0.00003 Z 0.02125 -0.00003 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00532 0.70107 0.65459 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.7 (Joules/Mol) 82.55393 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.82 140.96 215.71 237.93 (Kelvin) 327.50 347.36 413.88 526.90 590.21 636.69 646.39 699.73 803.36 1019.01 1049.52 1066.63 1169.75 1180.70 1236.68 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.96 1509.48 1587.72 1676.20 1716.98 1759.90 1825.54 1877.18 1890.72 1949.21 1988.31 2085.27 2204.78 2360.45 2376.86 2488.04 3882.84 3887.74 3948.05 3954.36 3961.97 3972.47 3973.40 3986.24 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188652D-43 -43.724339 -100.679011 Total V=0 0.613822D+17 16.788043 38.655897 Vib (Bot) 0.243578D-57 -57.613362 -132.659668 Vib (Bot) 1 0.279975D+01 0.447120 1.029532 Vib (Bot) 2 0.265080D+01 0.423377 0.974862 Vib (Bot) 3 0.209558D+01 0.321304 0.739830 Vib (Bot) 4 0.135251D+01 0.131140 0.301960 Vib (Bot) 5 0.122047D+01 0.086528 0.199239 Vib (Bot) 6 0.866175D+00 -0.062394 -0.143668 Vib (Bot) 7 0.811634D+00 -0.090640 -0.208706 Vib (Bot) 8 0.665627D+00 -0.176769 -0.407026 Vib (Bot) 9 0.498417D+00 -0.302407 -0.696319 Vib (Bot) 10 0.431221D+00 -0.365300 -0.841135 Vib (Bot) 11 0.389866D+00 -0.409085 -0.941953 Vib (Bot) 12 0.381932D+00 -0.418014 -0.962512 Vib (Bot) 13 0.342018D+00 -0.465951 -1.072893 Vib (Bot) 14 0.278797D+00 -0.554711 -1.277270 Vib (V=0) 0.792537D+03 2.899020 6.675239 Vib (V=0) 1 0.334405D+01 0.524273 1.207183 Vib (V=0) 2 0.319754D+01 0.504816 1.162383 Vib (V=0) 3 0.265440D+01 0.423967 0.976219 Vib (V=0) 4 0.194197D+01 0.288242 0.663703 Vib (V=0) 5 0.181892D+01 0.259814 0.598244 Vib (V=0) 6 0.150013D+01 0.176129 0.405552 Vib (V=0) 7 0.145328D+01 0.162350 0.373826 Vib (V=0) 8 0.133250D+01 0.124668 0.287058 Vib (V=0) 9 0.120599D+01 0.081343 0.187299 Vib (V=0) 10 0.116027D+01 0.064558 0.148649 Vib (V=0) 11 0.113403D+01 0.054625 0.125779 Vib (V=0) 12 0.112918D+01 0.052765 0.121495 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904709D+06 5.956509 13.715369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013599 0.000003651 0.000006740 2 6 0.000014634 -0.000008268 -0.000004915 3 6 -0.000003258 -0.000000529 0.000000639 4 6 0.000001331 -0.000003140 -0.000002463 5 6 0.000001643 0.000003932 -0.000000075 6 6 -0.000003923 -0.000000789 0.000003425 7 6 -0.000002552 -0.000000002 -0.000009194 8 6 -0.000014397 0.000000841 -0.000004989 9 1 0.000001050 -0.000000436 0.000001745 10 1 0.000000248 -0.000000240 0.000000781 11 1 -0.000000759 0.000000252 -0.000001088 12 1 -0.000000082 0.000000144 -0.000000165 13 1 0.000002276 -0.000002146 0.000002739 14 1 -0.000001162 -0.000000462 0.000001410 15 16 -0.000003546 0.000007850 0.000010432 16 1 -0.000003252 0.000002618 -0.000002596 17 1 -0.000000013 0.000000248 0.000000176 18 8 -0.000002226 -0.000002662 -0.000001293 19 8 0.000000389 -0.000000861 -0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014634 RMS 0.000004589 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016732 RMS 0.000003087 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06034 0.00675 0.00741 0.00815 0.00861 Eigenvalues --- 0.01019 0.01089 0.01639 0.01804 0.01923 Eigenvalues --- 0.02086 0.02223 0.02311 0.02368 0.02589 Eigenvalues --- 0.02790 0.02952 0.03024 0.03044 0.04037 Eigenvalues --- 0.05066 0.07006 0.08165 0.09093 0.10354 Eigenvalues --- 0.10933 0.11052 0.11088 0.11330 0.14041 Eigenvalues --- 0.14794 0.14975 0.16043 0.23156 0.24861 Eigenvalues --- 0.26028 0.26204 0.27013 0.27338 0.27616 Eigenvalues --- 0.27990 0.31299 0.36509 0.39521 0.42925 Eigenvalues --- 0.49753 0.52358 0.58291 0.62964 0.63744 Eigenvalues --- 0.70781 Eigenvectors required to have negative eigenvalues: R16 R19 D10 A36 D17 1 -0.48193 -0.33385 0.33155 -0.30833 -0.27732 D12 D20 D35 R3 R1 1 0.27288 -0.21777 -0.20676 0.12615 -0.11917 Angle between quadratic step and forces= 64.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014044 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59701 -0.00001 0.00000 0.00002 0.00002 2.59703 R4 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59706 -0.00002 0.00000 -0.00003 -0.00003 2.59703 R6 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 2.05203 -0.00001 0.00000 0.00001 0.00001 2.05203 R15 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R16 4.47454 0.00000 0.00000 0.00030 0.00030 4.47484 R17 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.68508 0.00000 0.00000 0.00018 0.00018 4.68526 R19 4.68506 0.00000 0.00000 0.00021 0.00021 4.68526 R20 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R21 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A3 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A5 2.09114 0.00000 0.00000 0.00000 0.00000 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 2.16693 0.00000 0.00000 -0.00004 -0.00004 2.16689 A21 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A22 2.16687 0.00000 0.00000 0.00003 0.00003 2.16689 A23 1.59457 -0.00001 0.00000 -0.00016 -0.00016 1.59440 A24 2.11519 0.00000 0.00000 0.00001 0.00001 2.11521 A25 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A26 1.97778 0.00000 0.00000 0.00010 0.00010 1.97789 A27 1.18667 0.00000 0.00000 -0.00005 -0.00005 1.18662 A28 1.98253 0.00000 0.00000 -0.00012 -0.00012 1.98242 A29 1.86935 0.00000 0.00000 0.00006 0.00006 1.86940 A30 0.91248 0.00000 0.00000 -0.00005 -0.00005 0.91243 A31 2.43139 0.00000 0.00000 -0.00014 -0.00014 2.43125 A32 1.47356 0.00000 0.00000 0.00009 0.00009 1.47366 A33 2.43124 0.00000 0.00000 0.00001 0.00001 2.43125 A34 1.47357 0.00000 0.00000 0.00009 0.00009 1.47366 A35 2.24418 0.00000 0.00000 0.00001 0.00001 2.24419 A36 1.24619 -0.00001 0.00000 -0.00031 -0.00031 1.24588 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 -2.96243 0.00000 0.00000 -0.00002 -0.00002 -2.96244 D3 2.96243 0.00000 0.00000 0.00002 0.00002 2.96244 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 -0.02530 0.00000 0.00000 -0.00004 -0.00004 -0.02534 D6 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98475 0.00000 0.00000 -0.00008 -0.00008 -2.98483 D8 0.17396 0.00000 0.00000 -0.00004 -0.00004 0.17392 D9 -2.86165 0.00000 0.00000 0.00008 0.00008 -2.86157 D10 0.64272 0.00000 0.00000 0.00018 0.00018 0.64290 D11 0.09451 0.00000 0.00000 0.00012 0.00012 0.09463 D12 -2.68431 0.00000 0.00000 0.00023 0.00023 -2.68408 D13 0.02528 0.00000 0.00000 0.00006 0.00006 0.02534 D14 -3.13351 0.00000 0.00000 0.00010 0.00010 -3.13341 D15 2.98478 0.00000 0.00000 0.00005 0.00005 2.98483 D16 -0.17401 0.00000 0.00000 0.00009 0.00009 -0.17392 D17 -0.64303 0.00000 0.00000 0.00013 0.00013 -0.64290 D18 0.79325 0.00000 0.00000 -0.00003 -0.00003 0.79322 D19 2.86159 0.00000 0.00000 -0.00001 -0.00001 2.86157 D20 2.68394 0.00000 0.00000 0.00015 0.00015 2.68408 D21 -2.16296 0.00000 0.00000 -0.00001 -0.00001 -2.16298 D22 -0.09463 0.00000 0.00000 0.00000 0.00000 -0.09463 D23 -0.02598 0.00000 0.00000 -0.00002 -0.00002 -0.02600 D24 3.12066 0.00000 0.00000 0.00002 0.00002 3.12068 D25 3.13355 0.00000 0.00000 -0.00006 -0.00006 3.13348 D26 -0.00299 0.00000 0.00000 -0.00003 -0.00003 -0.00302 D27 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D28 -3.13664 0.00000 0.00000 -0.00005 -0.00005 -3.13670 D29 3.13678 0.00000 0.00000 -0.00009 -0.00009 3.13670 D30 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D31 0.02592 0.00000 0.00000 0.00008 0.00008 0.02600 D32 -3.13353 0.00000 0.00000 0.00004 0.00004 -3.13348 D33 -3.12076 0.00000 0.00000 0.00008 0.00008 -3.12068 D34 0.00298 0.00000 0.00000 0.00004 0.00004 0.00302 D35 -1.51432 0.00000 0.00000 -0.00018 -0.00018 -1.51451 D36 1.96029 0.00000 0.00000 -0.00009 -0.00009 1.96021 D37 -1.34671 -0.00001 0.00000 -0.00008 -0.00008 -1.34680 D38 1.02182 0.00000 0.00000 -0.00007 -0.00007 1.02176 D39 -2.68138 0.00000 0.00000 -0.00013 -0.00013 -2.68151 D40 2.75383 0.00000 0.00000 -0.00004 -0.00004 2.75379 D41 -1.16081 0.00000 0.00000 -0.00003 -0.00003 -1.16084 D42 1.41917 0.00000 0.00000 -0.00009 -0.00009 1.41907 D43 1.69476 0.00000 0.00000 0.00015 0.00015 1.69491 D44 2.10897 0.00000 0.00000 0.00014 0.00014 2.10911 D45 -0.06926 0.00000 0.00000 0.00040 0.00040 -0.06886 D46 -2.65131 0.00000 0.00000 0.00019 0.00019 -2.65112 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-6.533285D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0859 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,15) 2.3678 -DE/DX = 0.0 ! ! R17 R(8,17) 1.084 -DE/DX = 0.0 ! ! R18 R(14,15) 2.4792 -DE/DX = 0.0 ! ! R19 R(15,16) 2.4792 -DE/DX = 0.0 ! ! R20 R(15,18) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9772 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8151 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3806 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9779 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8136 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3819 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1428 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4374 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1926 -DE/DX = 0.0 ! ! A20 A(1,7,16) 124.156 -DE/DX = 0.0 ! ! A21 A(13,7,16) 111.7787 -DE/DX = 0.0 ! ! A22 A(2,8,14) 124.1523 -DE/DX = 0.0 ! ! A23 A(2,8,15) 91.3619 -DE/DX = 0.0 ! ! A24 A(2,8,17) 121.1917 -DE/DX = 0.0 ! ! A25 A(14,8,17) 111.7792 -DE/DX = 0.0 ! ! A26 A(15,8,17) 113.3187 -DE/DX = 0.0 ! ! A27 A(8,15,16) 67.9914 -DE/DX = 0.0 ! ! A28 A(8,15,18) 113.5908 -DE/DX = 0.0 ! ! A29 A(8,15,19) 107.1057 -DE/DX = 0.0 ! ! A30 A(14,15,16) 52.2811 -DE/DX = 0.0 ! ! A31 A(14,15,18) 139.3087 -DE/DX = 0.0 ! ! A32 A(14,15,19) 84.429 -DE/DX = 0.0 ! ! A33 A(16,15,18) 139.3 -DE/DX = 0.0 ! ! A34 A(16,15,19) 84.4294 -DE/DX = 0.0 ! ! A35 A(18,15,19) 128.5821 -DE/DX = 0.0 ! ! A36 A(7,16,15) 71.4014 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0018 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7345 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7346 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4498 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.531 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0135 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9673 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -163.9603 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) 36.8253 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) 5.4148 -DE/DX = 0.0 ! ! D12 D(6,1,7,16) -153.7996 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 1.4486 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -179.5368 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 171.0155 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -9.9699 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) -36.8432 -DE/DX = 0.0 ! ! D18 D(1,2,8,15) 45.45 -DE/DX = 0.0 ! ! D19 D(1,2,8,17) 163.9568 -DE/DX = 0.0 ! ! D20 D(3,2,8,14) 153.7782 -DE/DX = 0.0 ! ! D21 D(3,2,8,15) -123.9286 -DE/DX = 0.0 ! ! D22 D(3,2,8,17) -5.4218 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.4886 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 178.8009 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 179.5392 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -0.1713 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.003 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -179.7165 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 179.7244 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 0.0049 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.4851 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -179.5379 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -178.8064 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.1706 -DE/DX = 0.0 ! ! D35 D(1,7,16,15) -86.7644 -DE/DX = 0.0 ! ! D36 D(13,7,16,15) 112.3164 -DE/DX = 0.0 ! ! D37 D(2,8,15,16) -77.161 -DE/DX = 0.0 ! ! D38 D(2,8,15,18) 58.5463 -DE/DX = 0.0 ! ! D39 D(2,8,15,19) -153.6318 -DE/DX = 0.0 ! ! D40 D(17,8,15,16) 157.7829 -DE/DX = 0.0 ! ! D41 D(17,8,15,18) -66.5098 -DE/DX = 0.0 ! ! D42 D(17,8,15,19) 81.3122 -DE/DX = 0.0 ! ! D43 D(8,15,16,7) 97.1025 -DE/DX = 0.0 ! ! D44 D(14,15,16,7) 120.8353 -DE/DX = 0.0 ! ! D45 D(18,15,16,7) -3.9685 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 10:16:03 2018.