Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11508. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoen do site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------------------------------ Site B ENDO product optimisation pm6 ex 3 jjr115 ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.20858 -1.01293 0.00026 C -3.83578 -1.01293 0.00026 C -3.11384 0.21219 0.00026 C -3.83171 1.43605 0.00063 C -5.25313 1.40668 0.00079 C -5.92463 0.20871 0.0005 H -5.76931 -1.95928 0.00018 H -3.27099 -1.95726 0.00004 C -1.69211 0.24173 0. C -3.10896 2.66078 0.00075 H -5.80037 2.36114 0.00087 H -7.02427 0.18234 0.0006 S -1.02009 1.43896 0.00002 O -1.7361 2.66085 0.00048 O -2.30585 1.48104 -1.30102 H -1.36649 -0.30128 0.86256 H -1.36681 -0.30107 -0.86281 H -3.42305 3.21069 -0.86171 H -3.42271 3.21033 0.86357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,7) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,8) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,9) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,10) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.1 estimate D2E/DX2 ! ! R13 R(9,13) 1.3729 estimate D2E/DX2 ! ! R14 R(9,16) 1.07 estimate D2E/DX2 ! ! R15 R(9,17) 1.07 estimate D2E/DX2 ! ! R16 R(10,14) 1.3729 estimate D2E/DX2 ! ! R17 R(10,18) 1.07 estimate D2E/DX2 ! ! R18 R(10,19) 1.07 estimate D2E/DX2 ! ! R19 R(13,14) 1.4162 estimate D2E/DX2 ! ! R20 R(13,15) 1.8297 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,10) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,11) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,11) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,12) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.6457 estimate D2E/DX2 ! ! A19 A(3,9,13) 120.4968 estimate D2E/DX2 ! ! A20 A(3,9,16) 107.0714 estimate D2E/DX2 ! ! A21 A(3,9,17) 107.0714 estimate D2E/DX2 ! ! A22 A(13,9,16) 107.0714 estimate D2E/DX2 ! ! A23 A(13,9,17) 107.0714 estimate D2E/DX2 ! ! A24 A(16,9,17) 107.4624 estimate D2E/DX2 ! ! A25 A(4,10,14) 120.5491 estimate D2E/DX2 ! ! A26 A(4,10,18) 107.0591 estimate D2E/DX2 ! ! A27 A(4,10,19) 107.0591 estimate D2E/DX2 ! ! A28 A(14,10,18) 107.0591 estimate D2E/DX2 ! ! A29 A(14,10,19) 107.0591 estimate D2E/DX2 ! ! A30 A(18,10,19) 107.454 estimate D2E/DX2 ! ! A31 A(9,13,14) 120.3239 estimate D2E/DX2 ! ! A32 A(9,13,15) 71.0995 estimate D2E/DX2 ! ! A33 A(14,13,15) 67.9818 estimate D2E/DX2 ! ! A34 A(10,14,13) 120.3669 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9971 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9936 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.9875 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 179.9947 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(9,3,4,10) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,9,13) -179.9995 estimate D2E/DX2 ! ! D18 D(2,3,9,16) -57.5017 estimate D2E/DX2 ! ! D19 D(2,3,9,17) 57.5026 estimate D2E/DX2 ! ! D20 D(4,3,9,13) -0.0042 estimate D2E/DX2 ! ! D21 D(4,3,9,16) 122.4937 estimate D2E/DX2 ! ! D22 D(4,3,9,17) -122.502 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,11) -179.9878 estimate D2E/DX2 ! ! D25 D(10,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(10,4,5,11) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,10,14) 0.0014 estimate D2E/DX2 ! ! D28 D(3,4,10,18) 122.5101 estimate D2E/DX2 ! ! D29 D(3,4,10,19) -122.5072 estimate D2E/DX2 ! ! D30 D(5,4,10,14) -179.9942 estimate D2E/DX2 ! ! D31 D(5,4,10,18) -57.4856 estimate D2E/DX2 ! ! D32 D(5,4,10,19) 57.4972 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.999 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.0156 estimate D2E/DX2 ! ! D37 D(3,9,13,14) 0.0084 estimate D2E/DX2 ! ! D38 D(3,9,13,15) -48.7419 estimate D2E/DX2 ! ! D39 D(16,9,13,14) -122.4894 estimate D2E/DX2 ! ! D40 D(16,9,13,15) -171.2397 estimate D2E/DX2 ! ! D41 D(17,9,13,14) 122.5063 estimate D2E/DX2 ! ! D42 D(17,9,13,15) 73.756 estimate D2E/DX2 ! ! D43 D(4,10,14,13) 0.0027 estimate D2E/DX2 ! ! D44 D(18,10,14,13) -122.5059 estimate D2E/DX2 ! ! D45 D(19,10,14,13) 122.5114 estimate D2E/DX2 ! ! D46 D(9,13,14,10) -0.0078 estimate D2E/DX2 ! ! D47 D(15,13,14,10) 50.1013 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.208578 -1.012934 0.000263 2 6 0 -3.835777 -1.012934 0.000263 3 6 0 -3.113839 0.212187 0.000263 4 6 0 -3.831709 1.436053 0.000633 5 6 0 -5.253125 1.406680 0.000787 6 6 0 -5.924630 0.208705 0.000497 7 1 0 -5.769309 -1.959280 0.000183 8 1 0 -3.270988 -1.957256 0.000035 9 6 0 -1.692112 0.241730 0.000000 10 6 0 -3.108959 2.660779 0.000748 11 1 0 -5.800366 2.361136 0.000869 12 1 0 -7.024267 0.182338 0.000599 13 16 0 -1.020086 1.438955 0.000016 14 8 0 -1.736098 2.660847 0.000475 15 8 0 -2.305850 1.481038 -1.301017 16 1 0 -1.366488 -0.301275 0.862563 17 1 0 -1.366812 -0.301070 -0.862813 18 1 0 -3.423051 3.210692 -0.861715 19 1 0 -3.422708 3.210327 0.863568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 1.099995 2.152700 3.430275 3.909294 3.405310 8 H 2.155458 1.100332 2.175127 3.439325 3.904476 9 C 3.733593 2.483844 1.422034 2.450364 3.746722 10 C 4.231379 3.744921 2.448597 1.422083 2.483991 11 H 3.425575 3.904351 3.440263 2.175176 1.100209 12 H 2.173799 3.405164 3.910542 3.429902 2.153127 13 S 4.853373 3.733614 2.426677 2.811625 4.233162 14 O 5.055174 4.231468 2.809645 2.427284 3.733954 15 O 4.042159 3.202171 1.989009 2.006131 3.222832 16 H 4.001459 2.710610 2.015053 3.136646 4.331941 17 H 4.001352 2.710616 2.015053 3.136695 4.331934 18 H 4.665847 4.330400 3.135227 2.014941 2.710634 19 H 4.665893 4.330341 3.135210 2.014941 2.710712 6 7 8 9 10 6 C 0.000000 7 H 2.173542 0.000000 8 H 3.425376 2.498322 0.000000 9 C 4.232647 4.633355 2.707100 0.000000 10 C 3.733721 5.331267 4.620877 2.803436 0.000000 11 H 2.156015 4.320528 5.004624 4.622730 2.708036 12 H 1.099953 2.482226 4.320297 5.332486 4.633822 13 S 5.056488 5.839788 4.074409 1.372941 2.419968 14 O 4.853535 6.132892 4.866494 2.419517 1.372861 15 O 4.050720 5.052173 3.800801 1.898737 1.931674 16 H 4.666893 4.783044 2.667085 1.070000 3.542978 17 H 4.666785 4.782928 2.667085 1.070000 3.543073 18 H 4.001653 5.742508 5.241509 3.543083 1.070000 19 H 4.001779 5.742543 5.241433 3.543061 1.070000 11 12 13 14 15 11 H 0.000000 12 H 2.499019 0.000000 13 S 4.868418 6.134271 0.000000 14 O 4.075304 5.840183 1.416225 0.000000 15 O 3.831595 5.064018 1.829657 1.846740 0.000000 16 H 5.243112 5.743459 1.972912 3.107085 2.956369 17 H 5.243062 5.743341 1.972912 3.107185 2.061486 18 H 2.667850 4.783646 3.107390 1.972691 2.105428 19 H 2.668076 4.783791 3.107422 1.972691 2.987179 16 17 18 19 16 H 0.000000 17 H 1.725376 0.000000 18 H 4.420011 4.069471 0.000000 19 H 4.069323 4.420070 1.725283 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 2.785571 -0.824073 -0.007136 2 6 0 1.559181 -1.439849 -0.044135 3 6 0 0.365510 -0.668820 -0.096874 4 6 0 0.458666 0.746914 -0.111143 5 6 0 1.741648 1.358245 -0.072190 6 6 0 2.878096 0.588857 -0.021258 7 1 0 3.710362 -1.418277 0.033765 8 1 0 1.477578 -2.537099 -0.033476 9 6 0 -0.917830 -1.280137 -0.135732 10 6 0 -0.735549 1.517224 -0.164008 11 1 0 1.803031 2.456682 -0.083451 12 1 0 3.872269 1.058540 0.008994 13 16 0 -2.054417 -0.511650 -0.186384 14 8 0 -1.962034 0.901485 -0.200738 15 8 0 -0.971820 0.118561 1.147206 16 1 0 -0.934229 -1.921986 -0.991688 17 1 0 -0.996614 -1.900614 0.732428 18 1 0 -0.732542 2.160072 0.691349 19 1 0 -0.670107 2.138549 -1.032669 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5336214 0.9118321 0.7218443 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.263966664355 -1.557272092473 -0.013484511002 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 2.946424349632 -2.720919648551 -0.083403226993 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 0.690713624499 -1.263887137610 -0.183065451801 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 0.866753035273 1.411463093831 -0.210030458162 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.291238414205 2.566710344346 -0.136418621206 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.438812571353 1.112779306753 -0.040170970774 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 7.011568731796 -2.680154916778 0.063807066875 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.792216960533 -4.794422053907 -0.063260420113 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 C9 Shell 9 SP 6 bf 27 - 30 -1.734448139670 -2.419108397978 -0.256496026285 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 C10 Shell 10 SP 6 bf 31 - 34 -1.389986284731 2.867137592177 -0.309930920873 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 H11 Shell 11 S 6 bf 35 - 35 3.407234077671 4.642455903666 -0.157699714545 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 7.317527557904 2.000349997654 0.016996079619 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 S13 Shell 13 SPD 6 bf 37 - 45 -3.882285820086 -0.966879264886 -0.352214304239 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 O14 Shell 14 SP 6 bf 46 - 49 -3.707706158191 1.703560307919 -0.379340666239 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 O15 Shell 15 SP 6 bf 50 - 53 -1.836473046494 0.224048617780 2.167905448338 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 H16 Shell 16 S 6 bf 54 - 54 -1.765437244995 -3.632028049242 -1.874018123661 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 -1.883326924420 -3.591640189741 1.384088164986 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.384303601921 4.081945088517 1.306460941819 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.266318207218 4.041272689445 -1.951462261375 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 363.2047043501 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) = 0.396222074041 A.U. after 26 cycles NFock= 25 Conv=0.67D-08 -V/T= 1.0113 ********************************************************************** 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 -- -1.33673 -1.15519 -1.08906 -1.02066 -0.94740 Alpha occ. eigenvalues -- -0.88873 -0.86169 -0.82404 -0.77019 -0.68021 Alpha occ. eigenvalues -- -0.67173 -0.64270 -0.62815 -0.62048 -0.57555 Alpha occ. eigenvalues -- -0.55584 -0.53741 -0.51835 -0.51010 -0.48055 Alpha occ. eigenvalues -- -0.44420 -0.43504 -0.41660 -0.38733 -0.35436 Alpha occ. eigenvalues -- -0.33948 -0.33407 -0.29949 -0.26403 Alpha virt. eigenvalues -- -0.03313 0.02756 0.03041 0.03913 0.05350 Alpha virt. eigenvalues -- 0.11029 0.11278 0.13527 0.14738 0.15902 Alpha virt. eigenvalues -- 0.17874 0.18541 0.18913 0.19628 0.19855 Alpha virt. eigenvalues -- 0.21158 0.21314 0.22369 0.22514 0.23709 Alpha virt. eigenvalues -- 0.23920 0.24019 0.24120 0.24337 0.24623 Alpha virt. eigenvalues -- 0.25048 0.25943 0.29263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.33673 -1.15519 -1.08906 -1.02066 -0.94740 1 1 C 1S 0.00008 -0.03992 0.26373 -0.38409 -0.08320 2 1PX -0.00639 0.02645 -0.09254 0.07256 0.10822 3 1PY 0.00097 -0.00223 0.05854 -0.05035 0.16170 4 1PZ -0.00017 0.00114 -0.00540 0.00522 0.00280 5 2 C 1S 0.02959 -0.10750 0.26637 -0.29043 -0.40090 6 1PX -0.03523 0.05433 0.00413 -0.09282 0.07942 7 1PY 0.01065 -0.02119 0.11652 -0.07449 -0.00443 8 1PZ -0.00085 0.00255 -0.00338 0.00102 0.00755 9 3 C 1S 0.19222 -0.22310 0.30691 -0.01907 -0.32848 10 1PX -0.12263 0.06957 0.10647 -0.14916 -0.06301 11 1PY 0.00944 0.06985 0.10636 0.07949 0.15133 12 1PZ -0.00170 0.00138 -0.00117 -0.00071 0.00421 13 4 C 1S 0.12013 -0.01700 0.45170 0.20179 0.12913 14 1PX -0.08008 -0.04704 0.03021 -0.19251 0.12019 15 1PY -0.04594 0.07597 -0.00772 0.10308 0.17061 16 1PZ -0.00037 -0.00227 -0.00174 -0.00434 0.00129 17 5 C 1S 0.00768 -0.02102 0.34515 -0.10376 0.42971 18 1PX -0.01571 -0.00566 -0.05607 -0.14345 0.04822 19 1PY -0.00816 0.02164 -0.10838 0.08961 -0.01769 20 1PZ -0.00022 -0.00032 -0.00300 -0.00445 -0.00171 21 6 C 1S -0.00100 -0.02916 0.27575 -0.32410 0.31712 22 1PX -0.00392 0.01435 -0.11231 0.04608 -0.07805 23 1PY -0.00159 0.00900 -0.03450 0.08623 0.12164 24 1PZ -0.00015 0.00057 -0.00497 0.00223 -0.00586 25 7 H 1S -0.00138 -0.00899 0.07195 -0.13324 -0.03600 26 8 H 1S 0.01368 -0.04503 0.06990 -0.09381 -0.18291 27 9 C 1S 0.41012 -0.43170 -0.06298 0.06451 -0.05204 28 1PX -0.08121 0.01551 0.14237 0.02432 -0.24348 29 1PY 0.13796 0.01098 0.02097 0.01597 0.04370 30 1PZ 0.00468 -0.00205 0.00166 0.00490 0.00339 31 10 C 1S 0.16200 0.21152 0.32109 0.42172 -0.01989 32 1PX -0.06077 -0.15188 0.08775 0.07342 0.14185 33 1PY -0.11685 -0.06300 -0.03542 0.00143 0.02673 34 1PZ 0.00271 -0.00482 0.00246 0.00494 0.01013 35 11 H 1S 0.00189 0.00043 0.11041 -0.00588 0.18742 36 12 H 1S -0.00150 -0.00614 0.07506 -0.11003 0.13470 37 13 S 1S 0.55021 -0.07737 -0.20268 -0.14389 0.22504 38 1PX 0.24366 -0.12840 -0.00228 0.07315 0.01155 39 1PY 0.10186 0.35353 0.01142 -0.12490 -0.03848 40 1PZ 0.02674 -0.01391 -0.00514 0.01303 0.01751 41 1D 0 -0.04619 -0.01063 0.01383 0.01828 -0.00607 42 1D+1 0.00416 -0.00162 -0.00068 0.00119 0.00235 43 1D-1 0.00037 -0.00335 0.00088 0.00447 0.00196 44 1D+2 -0.02993 -0.06033 0.02139 0.04678 -0.00815 45 1D-2 -0.02195 0.04730 0.02380 0.01122 -0.01756 46 14 O 1S 0.40510 0.62798 -0.02626 -0.18747 -0.15724 47 1PX 0.10958 0.09919 0.12358 0.20066 -0.07497 48 1PY -0.19420 -0.04408 0.13002 0.20988 -0.13761 49 1PZ 0.00839 -0.00330 0.00342 0.01661 0.01138 50 15 O 1S 0.15304 -0.01491 0.01546 0.07707 0.04952 51 1PX -0.04743 -0.02661 0.07149 0.05390 -0.05212 52 1PY -0.04651 0.09240 0.05196 0.04267 -0.01383 53 1PZ -0.15065 0.00122 -0.02656 -0.04800 -0.01354 54 16 H 1S 0.13740 -0.18915 -0.02799 0.01966 -0.04491 55 17 H 1S 0.14383 -0.18906 -0.03110 0.02196 -0.03188 56 18 H 1S 0.04465 0.07507 0.13534 0.18512 0.00745 57 19 H 1S 0.04426 0.07607 0.13908 0.18830 0.00368 6 7 8 9 10 O O O O O Eigenvalues -- -0.88873 -0.86169 -0.82404 -0.77019 -0.68021 1 1 C 1S 0.35349 0.23729 -0.16213 -0.15080 0.15488 2 1PX 0.06846 0.00902 0.08231 -0.18540 -0.00685 3 1PY 0.02655 -0.04840 0.18945 -0.19024 -0.05188 4 1PZ 0.00029 0.00435 0.00509 -0.00009 0.00511 5 2 C 1S 0.02514 0.05429 -0.19252 0.31998 -0.17384 6 1PX 0.20365 0.16003 -0.17189 -0.02419 0.20299 7 1PY -0.04542 0.01863 0.02034 -0.13767 0.14116 8 1PZ 0.00630 0.02132 0.00726 0.01001 0.02180 9 3 C 1S -0.31374 -0.08385 0.15484 -0.15200 -0.09413 10 1PX -0.05023 0.00464 -0.13495 0.14427 0.00685 11 1PY -0.12910 0.11821 -0.07514 -0.23175 0.23210 12 1PZ -0.00362 0.06895 0.04381 0.05873 0.03564 13 4 C 1S -0.28261 0.01977 -0.19266 -0.12470 0.19416 14 1PX -0.10909 -0.13091 0.01198 0.16781 0.24020 15 1PY 0.15759 -0.03215 -0.15421 0.22839 -0.07915 16 1PZ -0.00874 0.05188 0.04834 0.03947 0.03045 17 5 C 1S -0.12089 -0.21392 0.06999 0.31247 0.07771 18 1PX 0.13697 -0.03396 0.24345 -0.02859 -0.25657 19 1PY 0.02628 -0.01744 -0.03190 0.13715 -0.11986 20 1PZ 0.00458 0.01332 0.01956 0.00241 -0.00264 21 6 C 1S 0.22728 -0.04214 0.29885 -0.17148 -0.22204 22 1PX 0.09265 0.06715 0.01774 -0.15919 -0.16685 23 1PY -0.12385 -0.14855 0.11759 0.19865 -0.17813 24 1PZ 0.00382 0.00819 0.00103 -0.00478 0.00005 25 7 H 1S 0.18363 0.12520 -0.09079 -0.09881 0.08494 26 8 H 1S 0.03110 0.00750 -0.09142 0.22770 -0.17499 27 9 C 1S 0.15245 -0.20461 0.10129 0.01716 0.11651 28 1PX -0.16824 -0.07204 0.24151 -0.08306 -0.17759 29 1PY -0.11877 0.17275 -0.02009 -0.15882 -0.16009 30 1PZ -0.02846 0.15640 0.11922 0.12904 0.08420 31 10 C 1S 0.28974 0.01153 -0.11149 0.03367 -0.18261 32 1PX -0.16190 0.09336 -0.24058 -0.05417 -0.16569 33 1PY 0.10368 -0.05896 -0.05529 0.12707 -0.10695 34 1PZ -0.02497 0.10120 0.05613 0.06076 0.03209 35 11 H 1S -0.03286 -0.10709 0.02200 0.22093 -0.04799 36 12 H 1S 0.12008 -0.02011 0.17097 -0.11125 -0.24326 37 13 S 1S -0.00100 0.06291 -0.29887 0.02307 -0.13565 38 1PX 0.07034 0.05211 0.06319 -0.03090 0.03084 39 1PY -0.19904 0.06001 0.01353 -0.02880 -0.17010 40 1PZ -0.01296 0.19362 0.12593 0.14506 0.06019 41 1D 0 0.00784 0.02042 0.01702 0.00902 -0.00418 42 1D+1 -0.00422 0.02558 0.01518 0.01548 0.00511 43 1D-1 0.00315 0.01371 0.00562 0.00709 -0.00151 44 1D+2 0.02374 0.02253 0.02969 -0.01546 0.00094 45 1D-2 -0.01308 0.02584 0.01865 -0.01058 -0.03503 46 14 O 1S 0.00766 -0.26031 0.14932 0.06467 0.24060 47 1PX 0.21005 0.02874 0.10603 -0.04044 0.00906 48 1PY 0.27161 -0.10621 0.23045 0.07414 0.29221 49 1PZ -0.00280 0.13207 0.07640 0.10114 0.03307 50 15 O 1S -0.08393 0.64786 0.38445 0.30388 0.06206 51 1PX -0.03441 -0.05780 0.02340 -0.10990 0.04071 52 1PY 0.02466 -0.01410 -0.03833 -0.02066 -0.03533 53 1PZ 0.02751 -0.11827 -0.02463 0.04942 0.05079 54 16 H 1S 0.11445 -0.21141 0.00504 0.01340 0.07219 55 17 H 1S 0.09054 -0.06794 0.09836 0.12658 0.15070 56 18 H 1S 0.14558 0.03059 -0.04365 0.09139 -0.10745 57 19 H 1S 0.16633 -0.05008 -0.10056 0.03779 -0.15106 11 12 13 14 15 O O O O O Eigenvalues -- -0.67173 -0.64270 -0.62815 -0.62048 -0.57555 1 1 C 1S -0.16392 -0.05909 -0.08647 -0.02009 0.13351 2 1PX -0.23657 -0.03072 -0.10690 -0.00467 0.05980 3 1PY 0.03648 0.18125 0.23683 0.00677 -0.02276 4 1PZ -0.01340 0.01771 -0.02005 -0.00291 -0.01135 5 2 C 1S 0.13123 -0.01945 -0.00184 0.01440 -0.11868 6 1PX -0.04010 -0.15221 -0.15581 -0.00811 0.01142 7 1PY 0.10860 0.13199 0.17745 -0.02486 0.20135 8 1PZ -0.01599 0.04431 -0.04341 -0.01768 -0.03084 9 3 C 1S 0.02634 0.07064 0.01125 -0.03099 0.16190 10 1PX 0.22519 0.14044 0.23293 0.03370 -0.12721 11 1PY 0.12127 -0.02829 -0.02031 0.00432 -0.10203 12 1PZ -0.02474 0.13217 -0.06906 -0.04677 -0.06955 13 4 C 1S -0.10572 0.01252 0.01056 0.03807 -0.19752 14 1PX 0.06552 0.02300 0.04621 -0.04945 0.16607 15 1PY -0.21382 -0.01102 -0.00815 0.01231 -0.02337 16 1PZ -0.02031 0.04325 -0.00933 0.12851 0.01273 17 5 C 1S -0.00637 -0.14013 -0.15635 -0.00994 0.10512 18 1PX 0.15583 -0.02991 -0.03473 0.00874 -0.03159 19 1PY -0.11993 -0.13132 -0.20526 -0.01310 0.13629 20 1PZ -0.00162 0.02012 -0.00340 0.05255 -0.00413 21 6 C 1S 0.01930 0.07350 0.08043 0.02156 -0.13279 22 1PX -0.14613 0.03322 -0.02067 0.01209 -0.11646 23 1PY 0.10517 -0.09919 -0.12849 0.01607 -0.10483 24 1PZ -0.01099 0.01323 -0.00430 0.01811 -0.00626 25 7 H 1S -0.21467 -0.10726 -0.18432 -0.01494 0.11083 26 8 H 1S -0.00776 -0.08436 -0.10372 0.02517 -0.20497 27 9 C 1S -0.16490 -0.02034 -0.01476 0.02078 0.01909 28 1PX -0.31085 -0.07882 -0.12180 -0.01373 0.18913 29 1PY 0.26298 -0.08534 -0.23712 -0.12033 0.37818 30 1PZ -0.06816 0.48989 -0.30577 -0.25894 -0.16811 31 10 C 1S -0.00400 0.10967 0.09124 -0.02184 0.02197 32 1PX -0.27934 0.04304 0.05287 -0.00156 -0.11909 33 1PY -0.05684 0.19011 0.19343 -0.13118 0.38422 34 1PZ -0.04558 0.08488 0.00147 0.48738 0.10168 35 11 H 1S -0.07367 -0.14880 -0.20552 -0.01552 0.15146 36 12 H 1S -0.04624 0.02707 -0.00913 0.02251 -0.16954 37 13 S 1S 0.18372 0.10450 0.09492 -0.02465 0.09012 38 1PX 0.13649 -0.12694 -0.13861 -0.00894 0.02458 39 1PY -0.18895 -0.01819 -0.02163 0.00557 0.03684 40 1PZ -0.02356 0.28011 -0.13218 0.06363 0.02516 41 1D 0 0.02335 -0.00192 -0.00083 -0.02063 0.01660 42 1D+1 -0.00404 0.04610 -0.03070 -0.02593 -0.01040 43 1D-1 0.01017 -0.00552 0.00983 0.09453 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85546 37 13 S 1S 0.00000 1.76461 38 1PX 0.00000 0.00000 1.03897 39 1PY 0.00000 0.00000 0.00000 0.76145 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.79432 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.07035 42 1D+1 0.00000 0.02423 43 1D-1 0.00000 0.00000 0.05406 44 1D+2 0.00000 0.00000 0.00000 0.10340 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.09989 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 O 1S 1.75205 47 1PX 0.00000 1.50761 48 1PY 0.00000 0.00000 1.46551 49 1PZ 0.00000 0.00000 0.00000 1.76215 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.97287 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.53505 52 1PY 0.00000 1.72655 53 1PZ 0.00000 0.00000 1.71708 54 16 H 1S 0.00000 0.00000 0.00000 0.82518 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.69878 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82563 57 19 H 1S 0.00000 0.90995 Gross orbital populations: 1 1 1 C 1S 1.10022 2 1PX 1.02102 3 1PY 0.99218 4 1PZ 0.98032 5 2 C 1S 1.10496 6 1PX 0.99578 7 1PY 1.07312 8 1PZ 1.11997 9 3 C 1S 1.06027 10 1PX 0.84001 11 1PY 0.92854 12 1PZ 0.91271 13 4 C 1S 1.09115 14 1PX 0.95540 15 1PY 0.97978 16 1PZ 0.99831 17 5 C 1S 1.10317 18 1PX 0.96938 19 1PY 1.06224 20 1PZ 1.02668 21 6 C 1S 1.10067 22 1PX 1.04584 23 1PY 0.99246 24 1PZ 1.04793 25 7 H 1S 0.86375 26 8 H 1S 0.85195 27 9 C 1S 1.07127 28 1PX 1.20001 29 1PY 1.23628 30 1PZ 1.21022 31 10 C 1S 1.03773 32 1PX 0.81130 33 1PY 0.97559 34 1PZ 1.11920 35 11 H 1S 0.85546 36 12 H 1S 0.85546 37 13 S 1S 1.76461 38 1PX 1.03897 39 1PY 0.76145 40 1PZ 0.79432 41 1D 0 0.07035 42 1D+1 0.02423 43 1D-1 0.05406 44 1D+2 0.10340 45 1D-2 0.09989 46 14 O 1S 1.75205 47 1PX 1.50761 48 1PY 1.46551 49 1PZ 1.76215 50 15 O 1S 1.97287 51 1PX 1.53505 52 1PY 1.72655 53 1PZ 1.71708 54 16 H 1S 0.82518 55 17 H 1S 0.69878 56 18 H 1S 0.82563 57 19 H 1S 0.90995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.093735 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.293820 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.741522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.024638 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.161472 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.186900 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863750 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851947 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.717782 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.943814 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.855460 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855460 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 S 4.711286 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.487323 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.951549 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825179 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.698776 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825635 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.909952 Mulliken charges: 1 1 C -0.093735 2 C -0.293820 3 C 0.258478 4 C -0.024638 5 C -0.161472 6 C -0.186900 7 H 0.136250 8 H 0.148053 9 C -0.717782 10 C 0.056186 11 H 0.144540 12 H 0.144540 13 S 1.288714 14 O -0.487323 15 O -0.951549 16 H 0.174821 17 H 0.301224 18 H 0.174365 19 H 0.090048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042515 2 C -0.145768 3 C 0.258478 4 C -0.024638 5 C -0.016932 6 C -0.042360 9 C -0.241737 10 C 0.320599 13 S 1.288714 14 O -0.487323 15 O -0.951549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2587 Y= -2.5640 Z= -4.6299 Tot= 5.7542 N-N= 3.632047043501D+02 E-N=-6.534100186098D+02 KE=-3.502824613233D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.336733 -1.138777 2 O -1.155195 -1.022334 3 O -1.089059 -1.095604 4 O -1.020658 -1.000015 5 O -0.947397 -0.940274 6 O -0.888726 -0.856031 7 O -0.861690 -0.803315 8 O -0.824035 -0.768367 9 O -0.770191 -0.766900 10 O -0.680213 -0.645731 11 O -0.671728 -0.582930 12 O -0.642700 -0.596327 13 O -0.628147 -0.596946 14 O -0.620479 -0.554723 15 O -0.575548 -0.556988 16 O -0.555843 -0.499468 17 O -0.537414 -0.495395 18 O -0.518352 -0.520026 19 O -0.510095 -0.475776 20 O -0.480553 -0.465492 21 O -0.444201 -0.447577 22 O -0.435045 -0.439745 23 O -0.416597 -0.419141 24 O -0.387328 -0.325515 25 O -0.354357 -0.342685 26 O -0.339480 -0.390192 27 O -0.334070 -0.271582 28 O -0.299486 -0.232627 29 O -0.264030 -0.263639 30 V -0.033126 -0.168350 31 V 0.027561 -0.253236 32 V 0.030409 -0.280065 33 V 0.039132 -0.163489 34 V 0.053500 -0.129554 35 V 0.110286 -0.243491 36 V 0.112780 -0.191170 37 V 0.135269 -0.158279 38 V 0.147383 -0.258257 39 V 0.159022 -0.196441 40 V 0.178739 -0.220377 41 V 0.185408 -0.258689 42 V 0.189126 -0.207159 43 V 0.196280 -0.168587 44 V 0.198548 -0.222719 45 V 0.211584 -0.199681 46 V 0.213143 -0.237768 47 V 0.223694 -0.256688 48 V 0.225145 -0.257557 49 V 0.237085 -0.232955 50 V 0.239204 -0.173744 51 V 0.240188 -0.172816 52 V 0.241202 -0.211483 53 V 0.243375 -0.137302 54 V 0.246228 -0.185421 55 V 0.250478 -0.117961 56 V 0.259435 -0.093414 57 V 0.292627 -0.049108 Total kinetic energy from orbitals=-3.502824613233D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027841387 0.006163948 0.000284567 2 6 0.029677208 0.001181588 0.002669245 3 6 -0.128570690 -0.035494459 0.006152425 4 6 -0.072045049 -0.073545504 0.022866293 5 6 0.020256903 0.021429952 0.002254370 6 6 -0.010152483 -0.027573662 0.000469015 7 1 0.003171389 0.004992470 -0.000467950 8 1 -0.004831136 0.005220473 -0.001434749 9 6 -0.071325184 -0.357897054 0.114198940 10 6 -0.070802276 0.084872742 0.008304585 11 1 0.002357014 -0.005486169 -0.001179209 12 1 0.006244664 0.000271220 -0.000542564 13 16 0.209529370 0.254951250 -0.125092117 14 8 0.033434330 0.201184171 0.130642940 15 8 0.060494136 -0.024285993 -0.159571509 16 1 0.010864495 -0.055363353 0.041022350 17 1 0.014093954 -0.048966876 -0.042638221 18 1 -0.008874801 0.025857421 -0.025399119 19 1 0.004319545 0.022487836 0.027460706 ------------------------------------------------------------------- Cartesian Forces: Max 0.357897054 RMS 0.085423064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.448582392 RMS 0.065771585 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01804 0.01815 0.01830 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02195 0.02287 0.02375 Eigenvalues --- 0.04768 0.05364 0.06323 0.07426 0.08098 Eigenvalues --- 0.08334 0.12391 0.12799 0.12942 0.13330 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21195 Eigenvalues --- 0.22000 0.22496 0.23245 0.23913 0.23948 Eigenvalues --- 0.24551 0.25000 0.33645 0.33659 0.33683 Eigenvalues --- 0.33687 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38174 0.39828 0.40381 0.41540 0.42256 Eigenvalues --- 0.42750 0.48484 0.49242 0.49801 1.07673 Eigenvalues --- 1.34522 RFO step: Lambda=-4.34745635D-01 EMin= 1.80443367D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.07725962 RMS(Int)= 0.00477628 Iteration 2 RMS(Cart)= 0.00486508 RMS(Int)= 0.00084628 Iteration 3 RMS(Cart)= 0.00003842 RMS(Int)= 0.00084601 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00084601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.01504 0.00000 0.01036 0.01038 2.60460 R2 2.67590 -0.01624 0.00000 -0.00967 -0.00965 2.66626 R3 2.07869 -0.00591 0.00000 -0.00444 -0.00444 2.07426 R4 2.68721 -0.00875 0.00000 -0.00591 -0.00591 2.68130 R5 2.07933 -0.00696 0.00000 -0.00522 -0.00522 2.07410 R6 2.68127 0.08154 0.00000 0.04326 0.04299 2.72426 R7 2.68725 0.13763 0.00000 0.09620 0.09634 2.78359 R8 2.68666 -0.00912 0.00000 -0.00734 -0.00736 2.67930 R9 2.68735 0.15495 0.00000 0.09144 0.09105 2.77840 R10 2.59524 0.01894 0.00000 0.01171 0.01171 2.60695 R11 2.07909 -0.00593 0.00000 -0.00445 -0.00445 2.07464 R12 2.07861 -0.00625 0.00000 -0.00469 -0.00469 2.07392 R13 2.59448 0.44858 0.00000 0.14732 0.14771 2.74219 R14 2.02201 0.06447 0.00000 0.04624 0.04624 2.06825 R15 2.02201 0.06351 0.00000 0.04555 0.04555 2.06756 R16 2.59433 0.11837 0.00000 0.07034 0.07020 2.66453 R17 2.02201 0.03637 0.00000 0.02608 0.02608 2.04809 R18 2.02201 0.03243 0.00000 0.02326 0.02326 2.04526 R19 2.67628 0.19817 0.00000 0.07913 0.07939 2.75567 R20 3.45755 0.07040 0.00000 0.06047 0.06047 3.51802 A1 2.10096 0.00194 0.00000 0.00126 0.00126 2.10222 A2 2.10570 -0.00116 0.00000 -0.00082 -0.00081 2.10489 A3 2.07652 -0.00078 0.00000 -0.00045 -0.00044 2.07608 A4 2.10330 0.00454 0.00000 0.00199 0.00196 2.10526 A5 2.10981 -0.00380 0.00000 -0.00248 -0.00247 2.10734 A6 2.07008 -0.00075 0.00000 0.00049 0.00050 2.07058 A7 2.07862 -0.00124 0.00000 -0.00120 -0.00128 2.07734 A8 2.12407 -0.02325 0.00000 -0.01224 -0.01225 2.11183 A9 2.08050 0.02449 0.00000 0.01344 0.01345 2.09394 A10 2.08061 -0.02296 0.00000 -0.01052 -0.01035 2.07027 A11 2.07798 0.06896 0.00000 0.03068 0.03015 2.10813 A12 2.12459 -0.04599 0.00000 -0.02015 -0.01983 2.10476 A13 2.10235 0.01291 0.00000 0.00624 0.00618 2.10853 A14 2.07073 -0.00574 0.00000 -0.00243 -0.00240 2.06833 A15 2.11010 -0.00716 0.00000 -0.00381 -0.00378 2.10632 A16 2.10053 0.00482 0.00000 0.00223 0.00220 2.10273 A17 2.07699 -0.00228 0.00000 -0.00099 -0.00098 2.07601 A18 2.10566 -0.00253 0.00000 -0.00124 -0.00123 2.10444 A19 2.10307 -0.08663 0.00000 -0.05265 -0.05165 2.05141 A20 1.86875 -0.00916 0.00000 -0.01923 -0.01882 1.84993 A21 1.86875 0.03915 0.00000 0.02872 0.02861 1.89736 A22 1.86875 0.05826 0.00000 0.04754 0.04618 1.91493 A23 1.86875 0.02072 0.00000 0.01302 0.01351 1.88226 A24 1.87557 -0.01896 0.00000 -0.01611 -0.01633 1.85924 A25 2.10398 0.01159 0.00000 -0.01340 -0.01389 2.09009 A26 1.86853 0.01398 0.00000 0.02013 0.01982 1.88835 A27 1.86853 -0.00157 0.00000 0.00573 0.00618 1.87471 A28 1.86853 -0.00806 0.00000 0.00043 0.00053 1.86907 A29 1.86853 -0.01456 0.00000 -0.00884 -0.00863 1.85990 A30 1.87543 -0.00268 0.00000 -0.00365 -0.00377 1.87166 A31 2.10005 0.00952 0.00000 0.03209 0.03021 2.13026 A32 1.24092 0.07175 0.00000 0.08711 0.09188 1.33280 A33 1.18651 0.07808 0.00000 0.09504 0.10009 1.28660 A34 2.10080 -0.02793 0.00000 -0.01017 -0.00987 2.09093 D1 -0.00019 -0.00324 0.00000 -0.00387 -0.00378 -0.00397 D2 -3.14154 -0.00050 0.00000 -0.00063 -0.00073 3.14092 D3 3.14151 -0.00269 0.00000 -0.00322 -0.00312 3.13839 D4 0.00016 0.00005 0.00000 0.00002 -0.00006 0.00010 D5 -0.00005 -0.00151 0.00000 -0.00176 -0.00165 -0.00170 D6 -3.14148 0.00076 0.00000 0.00082 0.00078 -3.14070 D7 3.14144 -0.00205 0.00000 -0.00240 -0.00230 3.13913 D8 0.00001 0.00022 0.00000 0.00019 0.00012 0.00013 D9 0.00030 0.00657 0.00000 0.00785 0.00754 0.00784 D10 -3.14138 -0.00430 0.00000 -0.00552 -0.00572 3.13609 D11 -3.14153 0.00389 0.00000 0.00469 0.00455 -3.13698 D12 -0.00002 -0.00698 0.00000 -0.00868 -0.00871 -0.00873 D13 -0.00017 -0.00521 0.00000 -0.00628 -0.00596 -0.00612 D14 3.14150 -0.01302 0.00000 -0.01492 -0.01425 3.12725 D15 3.14150 0.00540 0.00000 0.00676 0.00716 -3.13452 D16 -0.00001 -0.00241 0.00000 -0.00188 -0.00113 -0.00114 D17 -3.14158 -0.01589 0.00000 -0.01690 -0.01616 3.12544 D18 -1.00359 -0.00796 0.00000 -0.00759 -0.00667 -1.01027 D19 1.00361 -0.01535 0.00000 -0.02157 -0.02117 0.98244 D20 -0.00007 -0.02678 0.00000 -0.03029 -0.02955 -0.02962 D21 2.13792 -0.01885 0.00000 -0.02098 -0.02006 2.11786 D22 -2.13806 -0.02623 0.00000 -0.03496 -0.03455 -2.17262 D23 -0.00007 0.00058 0.00000 0.00081 0.00071 0.00064 D24 -3.14138 -0.00031 0.00000 -0.00009 -0.00002 -3.14140 D25 3.14145 0.00862 0.00000 0.00969 0.00899 -3.13275 D26 0.00014 0.00773 0.00000 0.00880 0.00826 0.00840 D27 0.00003 0.00171 0.00000 0.00187 0.00211 0.00214 D28 2.13820 0.01170 0.00000 0.01058 0.01015 2.14835 D29 -2.13815 0.01459 0.00000 0.01884 0.01861 -2.11954 D30 -3.14149 -0.00631 0.00000 -0.00700 -0.00635 3.13535 D31 -1.00331 0.00369 0.00000 0.00171 0.00169 -1.00162 D32 1.00352 0.00658 0.00000 0.00997 0.01015 1.01367 D33 0.00018 0.00282 0.00000 0.00327 0.00314 0.00332 D34 -3.14158 0.00051 0.00000 0.00064 0.00068 -3.14090 D35 3.14149 0.00373 0.00000 0.00419 0.00388 -3.13782 D36 -0.00027 0.00142 0.00000 0.00156 0.00142 0.00114 D37 0.00015 0.05615 0.00000 0.06188 0.06105 0.06120 D38 -0.85071 -0.12990 0.00000 -0.14447 -0.14412 -0.99483 D39 -2.13784 0.08072 0.00000 0.08476 0.08496 -2.05288 D40 -2.98870 -0.10533 0.00000 -0.12159 -0.12021 -3.10891 D41 2.13814 0.06449 0.00000 0.07412 0.07373 2.21187 D42 1.28728 -0.12156 0.00000 -0.13223 -0.13144 1.15584 D43 0.00005 0.02734 0.00000 0.02936 0.02814 0.02819 D44 -2.13813 0.00674 0.00000 0.01116 0.01074 -2.12739 D45 2.13823 0.02072 0.00000 0.01941 0.01895 2.15717 D46 -0.00014 -0.05681 0.00000 -0.06182 -0.06142 -0.06156 D47 0.87443 0.12999 0.00000 0.14437 0.14245 1.01688 Item Value Threshold Converged? Maximum Force 0.448582 0.000450 NO RMS Force 0.065772 0.000300 NO Maximum Displacement 0.456960 0.001800 NO RMS Displacement 0.078884 0.001200 NO Predicted change in Energy=-2.196182D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.238619 -1.025881 0.009891 2 6 0 -3.860336 -1.030774 0.007084 3 6 0 -3.133270 0.187658 0.001490 4 6 0 -3.857332 1.434230 0.008654 5 6 0 -5.274642 1.396303 0.013451 6 6 0 -5.949291 0.192988 0.012076 7 1 0 -5.800734 -1.968673 0.011195 8 1 0 -3.302644 -1.976095 0.006015 9 6 0 -1.660269 0.192140 0.005403 10 6 0 -3.143118 2.719306 0.021333 11 1 0 -5.824210 2.346686 0.018714 12 1 0 -7.046478 0.168123 0.015147 13 16 0 -0.993229 1.480562 -0.021569 14 8 0 -1.733215 2.736271 0.023961 15 8 0 -2.065927 1.509760 -1.542829 16 1 0 -1.359409 -0.360752 0.900756 17 1 0 -1.305248 -0.387242 -0.852117 18 1 0 -3.466963 3.294948 -0.837963 19 1 0 -3.459819 3.257164 0.905527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378294 0.000000 3 C 2.430071 1.418884 0.000000 4 C 2.821365 2.465006 1.441617 0.000000 5 C 2.422454 2.809093 2.458952 1.417826 0.000000 6 C 1.410922 2.421023 2.816047 2.432486 1.379536 7 H 1.097649 2.155184 3.430047 3.918746 3.405854 8 H 2.156600 1.097568 2.170377 3.455142 3.906649 9 C 3.779971 2.517104 1.473012 2.523863 3.809694 10 C 4.291582 3.818076 2.531745 1.470266 2.508744 11 H 3.423040 3.906939 3.450052 2.168246 1.097853 12 H 2.166570 3.404250 3.913281 3.431285 2.155882 13 S 4.930170 3.811552 2.500381 2.864637 4.282385 14 O 5.142163 4.326148 2.907935 2.491469 3.786467 15 O 4.348147 3.475118 2.296104 2.371062 3.568015 16 H 4.035382 2.739017 2.063011 3.202722 4.382192 17 H 4.077048 2.771431 2.097812 3.251433 4.436928 18 H 4.746281 4.425010 3.235936 2.081206 2.756349 19 H 4.723427 4.399320 3.216486 2.070141 2.748124 6 7 8 9 10 6 C 0.000000 7 H 2.166760 0.000000 8 H 3.421944 2.498107 0.000000 9 C 4.289027 4.670396 2.720044 0.000000 10 C 3.775841 5.388894 4.698136 2.930130 0.000000 11 H 2.157338 4.315430 5.004488 4.688353 2.706863 12 H 1.097472 2.473417 4.314400 5.386271 4.663131 13 S 5.120696 5.916958 4.157239 1.451103 2.481602 14 O 4.923792 6.219435 4.966873 2.545244 1.410008 15 O 4.385446 5.335098 4.009934 2.073090 2.251654 16 H 4.707802 4.806464 2.680682 1.094470 3.666301 17 H 4.759268 4.843101 2.692663 1.094104 3.713667 18 H 4.062841 5.820074 5.340711 3.688201 1.083803 19 H 4.047827 5.795609 5.312328 3.666466 1.082307 11 12 13 14 15 11 H 0.000000 12 H 2.498017 0.000000 13 S 4.908174 6.194002 0.000000 14 O 4.109507 5.901374 1.458238 0.000000 15 O 4.154944 5.388243 1.861657 2.017389 0.000000 16 H 5.295534 5.779859 2.091700 3.240379 3.157387 17 H 5.352918 5.832863 2.067814 3.272156 2.157390 18 H 2.681364 4.828846 3.174563 2.015171 2.376265 19 H 2.684353 4.816541 3.178032 2.007399 3.315238 16 17 18 19 16 H 0.000000 17 H 1.753909 0.000000 18 H 4.563888 4.269863 0.000000 19 H 4.183427 4.584014 1.743914 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 2.843625 -0.806470 0.005557 2 6 0 1.619507 -1.436241 -0.062407 3 6 0 0.419955 -0.680426 -0.117655 4 6 0 0.499331 0.758991 -0.111578 5 6 0 1.777692 1.368326 -0.042770 6 6 0 2.923377 0.602154 0.016451 7 1 0 3.771225 -1.391533 0.051302 8 1 0 1.551893 -2.531684 -0.071817 9 6 0 -0.892311 -1.344780 -0.197380 10 6 0 -0.718005 1.580138 -0.185693 11 1 0 1.836013 2.464618 -0.038064 12 1 0 3.910925 1.077862 0.070273 13 16 0 -2.071359 -0.499492 -0.229543 14 8 0 -1.979867 0.955530 -0.261130 15 8 0 -1.213258 0.003852 1.344012 16 1 0 -0.860459 -1.968444 -1.096208 17 1 0 -0.992249 -2.027467 0.651746 18 1 0 -0.737757 2.234726 0.677877 19 1 0 -0.631877 2.208598 -1.062624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3399641 0.8604407 0.6913974 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 355.4285483499 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.011134 0.008435 -0.001960 Ang= -1.62 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) = 0.207340354083 A.U. after 19 cycles NFock= 18 Conv=0.32D-08 -V/T= 1.0060 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 -0.018823462 0.003814642 0.000343440 2 6 0.024494535 0.006749998 0.001180553 3 6 -0.071164410 0.004527200 -0.001170518 4 6 -0.007795723 -0.056540943 0.004618732 5 6 0.018758857 0.015641750 0.001249392 6 6 -0.006319209 -0.017403743 0.000584415 7 1 0.002721567 0.003445250 -0.000369874 8 1 -0.003490743 0.003663046 -0.000997629 9 6 -0.077217313 -0.238358936 0.090215870 10 6 -0.041507393 0.029265645 -0.000248463 11 1 0.001263446 -0.004155958 -0.000858045 12 1 0.004446229 0.000704055 -0.000449455 13 16 0.108196383 0.165308790 -0.161642872 14 8 -0.022333909 0.127308978 0.091530962 15 8 0.075997751 -0.006128536 -0.020017491 16 1 0.004469287 -0.033972521 0.021910382 17 1 0.004783197 -0.029366084 -0.025354709 18 1 -0.000423537 0.012035797 -0.017903968 19 1 0.003944446 0.013461570 0.017379279 ------------------------------------------------------------------- Cartesian Forces: Max 0.238358936 RMS 0.056894962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.296685120 RMS 0.039148243 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.89D-01 DEPred=-2.20D-01 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 5.0454D-01 1.3050D+00 Trust test= 8.60D-01 RLast= 4.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.605 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13250738 RMS(Int)= 0.02278433 Iteration 2 RMS(Cart)= 0.04037628 RMS(Int)= 0.00364187 Iteration 3 RMS(Cart)= 0.00180794 RMS(Int)= 0.00324541 Iteration 4 RMS(Cart)= 0.00001063 RMS(Int)= 0.00324541 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00324541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60460 0.00819 0.02076 0.00000 0.02081 2.62541 R2 2.66626 -0.01375 -0.01929 0.00000 -0.01914 2.64711 R3 2.07426 -0.00435 -0.00887 0.00000 -0.00887 2.06539 R4 2.68130 -0.01202 -0.01182 0.00000 -0.01191 2.66939 R5 2.07410 -0.00493 -0.01045 0.00000 -0.01045 2.06365 R6 2.72426 0.01339 0.08598 0.00000 0.08553 2.80980 R7 2.78359 0.05051 0.19267 0.00000 0.19312 2.97671 R8 2.67930 -0.01041 -0.01472 0.00000 -0.01476 2.66454 R9 2.77840 0.06411 0.18210 0.00000 0.18137 2.95977 R10 2.60695 0.00948 0.02342 0.00000 0.02353 2.63048 R11 2.07464 -0.00423 -0.00890 0.00000 -0.00890 2.06574 R12 2.07392 -0.00446 -0.00938 0.00000 -0.00938 2.06455 R13 2.74219 0.29669 0.29541 0.00000 0.29597 3.03816 R14 2.06825 0.03631 0.09248 0.00000 0.09248 2.16073 R15 2.06756 0.03697 0.09110 0.00000 0.09110 2.15866 R16 2.66453 0.04347 0.14039 0.00000 0.13992 2.80445 R17 2.04809 0.02071 0.05217 0.00000 0.05217 2.10026 R18 2.04526 0.01973 0.04652 0.00000 0.04652 2.09178 R19 2.75567 0.13229 0.15878 0.00000 0.15922 2.91489 R20 3.51802 -0.02753 0.12094 0.00000 0.12094 3.63896 A1 2.10222 -0.00330 0.00251 0.00000 0.00248 2.10470 A2 2.10489 0.00105 -0.00163 0.00000 -0.00161 2.10327 A3 2.07608 0.00224 -0.00088 0.00000 -0.00087 2.07521 A4 2.10526 0.00338 0.00392 0.00000 0.00366 2.10891 A5 2.10734 -0.00288 -0.00493 0.00000 -0.00480 2.10254 A6 2.07058 -0.00051 0.00100 0.00000 0.00112 2.07170 A7 2.07734 0.00329 -0.00255 0.00000 -0.00266 2.07467 A8 2.11183 -0.02110 -0.02449 0.00000 -0.02430 2.08753 A9 2.09394 0.01777 0.02689 0.00000 0.02636 2.12030 A10 2.07027 -0.01080 -0.02069 0.00000 -0.02026 2.05001 A11 2.10813 0.04921 0.06030 0.00000 0.05842 2.16655 A12 2.10476 -0.03845 -0.03967 0.00000 -0.03835 2.06641 A13 2.10853 0.00869 0.01236 0.00000 0.01218 2.12071 A14 2.06833 -0.00332 -0.00480 0.00000 -0.00471 2.06362 A15 2.10632 -0.00537 -0.00756 0.00000 -0.00747 2.09885 A16 2.10273 -0.00129 0.00440 0.00000 0.00444 2.10718 A17 2.07601 0.00127 -0.00196 0.00000 -0.00198 2.07403 A18 2.10444 0.00002 -0.00245 0.00000 -0.00248 2.10196 A19 2.05141 -0.04506 -0.10330 0.00000 -0.10058 1.95083 A20 1.84993 -0.00108 -0.03763 0.00000 -0.03392 1.81602 A21 1.89736 0.01240 0.05722 0.00000 0.05752 1.95488 A22 1.91493 0.03344 0.09236 0.00000 0.08511 2.00004 A23 1.88226 0.01322 0.02703 0.00000 0.03056 1.91283 A24 1.85924 -0.01099 -0.03266 0.00000 -0.03432 1.82492 A25 2.09009 0.01156 -0.02777 0.00000 -0.03033 2.05976 A26 1.88835 0.00864 0.03963 0.00000 0.03802 1.92637 A27 1.87471 -0.00215 0.01236 0.00000 0.01457 1.88929 A28 1.86907 -0.01038 0.00107 0.00000 0.00176 1.87083 A29 1.85990 -0.00986 -0.01727 0.00000 -0.01615 1.84375 A30 1.87166 0.00127 -0.00754 0.00000 -0.00831 1.86335 A31 2.13026 -0.01994 0.06042 0.00000 0.05582 2.18607 A32 1.33280 0.05034 0.18376 0.00000 0.20031 1.53311 A33 1.28660 0.03053 0.20018 0.00000 0.21769 1.50428 A34 2.09093 -0.01567 -0.01974 0.00000 -0.02181 2.06911 D1 -0.00397 -0.00139 -0.00757 0.00000 -0.00708 -0.01106 D2 3.14092 0.00021 -0.00145 0.00000 -0.00186 3.13906 D3 3.13839 -0.00137 -0.00623 0.00000 -0.00570 3.13270 D4 0.00010 0.00023 -0.00012 0.00000 -0.00047 -0.00037 D5 -0.00170 -0.00070 -0.00329 0.00000 -0.00274 -0.00444 D6 -3.14070 0.00024 0.00156 0.00000 0.00130 -3.13941 D7 3.13913 -0.00072 -0.00461 0.00000 -0.00410 3.13503 D8 0.00013 0.00022 0.00024 0.00000 -0.00007 0.00006 D9 0.00784 0.00279 0.01508 0.00000 0.01345 0.02129 D10 3.13609 -0.00101 -0.01144 0.00000 -0.01225 3.12384 D11 -3.13698 0.00121 0.00909 0.00000 0.00830 -3.12868 D12 -0.00873 -0.00259 -0.01742 0.00000 -0.01740 -0.02613 D13 -0.00612 -0.00208 -0.01191 0.00000 -0.01030 -0.01643 D14 3.12725 -0.00749 -0.02850 0.00000 -0.02510 3.10215 D15 -3.13452 0.00199 0.01433 0.00000 0.01630 -3.11822 D16 -0.00114 -0.00343 -0.00226 0.00000 0.00151 0.00036 D17 3.12544 -0.01252 -0.03232 0.00000 -0.02865 3.09679 D18 -1.01027 -0.00002 -0.01335 0.00000 -0.00859 -1.01886 D19 0.98244 -0.00746 -0.04234 0.00000 -0.04000 0.94244 D20 -0.02962 -0.01647 -0.05909 0.00000 -0.05527 -0.08489 D21 2.11786 -0.00397 -0.04011 0.00000 -0.03522 2.08264 D22 -2.17262 -0.01141 -0.06911 0.00000 -0.06662 -2.23924 D23 0.00064 0.00004 0.00141 0.00000 0.00096 0.00160 D24 -3.14140 -0.00038 -0.00003 0.00000 0.00037 -3.14103 D25 -3.13275 0.00502 0.01797 0.00000 0.01441 -3.11834 D26 0.00840 0.00460 0.01653 0.00000 0.01382 0.02222 D27 0.00214 0.00306 0.00422 0.00000 0.00544 0.00758 D28 2.14835 0.00526 0.02030 0.00000 0.01802 2.16638 D29 -2.11954 0.00999 0.03723 0.00000 0.03623 -2.08331 D30 3.13535 -0.00232 -0.01270 0.00000 -0.00939 3.12596 D31 -1.00162 -0.00012 0.00338 0.00000 0.00319 -0.99843 D32 1.01367 0.00461 0.02031 0.00000 0.02140 1.03507 D33 0.00332 0.00135 0.00628 0.00000 0.00561 0.00893 D34 -3.14090 0.00040 0.00136 0.00000 0.00151 -3.13939 D35 -3.13782 0.00179 0.00776 0.00000 0.00621 -3.13161 D36 0.00114 0.00084 0.00283 0.00000 0.00211 0.00326 D37 0.06120 0.03853 0.12210 0.00000 0.11888 0.18008 D38 -0.99483 -0.05809 -0.28825 0.00000 -0.28758 -1.28241 D39 -2.05288 0.04543 0.16993 0.00000 0.17249 -1.88039 D40 -3.10891 -0.05119 -0.24042 0.00000 -0.23397 2.94031 D41 2.21187 0.03347 0.14747 0.00000 0.14615 2.35802 D42 1.15584 -0.06315 -0.26288 0.00000 -0.26031 0.89553 D43 0.02819 0.01988 0.05628 0.00000 0.05010 0.07829 D44 -2.12739 0.00861 0.02149 0.00000 0.01937 -2.10801 D45 2.15717 0.01667 0.03789 0.00000 0.03558 2.19275 D46 -0.06156 -0.04081 -0.12284 0.00000 -0.12181 -0.18337 D47 1.01688 0.06721 0.28490 0.00000 0.27709 1.29397 Item Value Threshold Converged? Maximum Force 0.296685 0.000450 NO RMS Force 0.039148 0.000300 NO Maximum Displacement 1.097221 0.001800 NO RMS Displacement 0.161860 0.001200 NO Predicted change in Energy=-3.071552D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.301594 -1.052151 0.034694 2 6 0 -3.912462 -1.066681 0.018279 3 6 0 -3.176038 0.138570 -0.002664 4 6 0 -3.912222 1.430195 0.020797 5 6 0 -5.320999 1.375256 0.042577 6 6 0 -6.001737 0.161080 0.044133 7 1 0 -5.866220 -1.987933 0.042492 8 1 0 -3.368653 -2.013675 0.013328 9 6 0 -1.601629 0.088776 0.003381 10 6 0 -3.221018 2.835307 0.052556 11 1 0 -5.875120 2.317395 0.059418 12 1 0 -7.093922 0.139001 0.059097 13 16 0 -0.958071 1.559122 -0.089868 14 8 0 -1.737728 2.882718 0.049801 15 8 0 -1.485303 1.593116 -1.941629 16 1 0 -1.345658 -0.482923 0.959949 17 1 0 -1.190769 -0.563448 -0.839634 18 1 0 -3.571151 3.458065 -0.798800 19 1 0 -3.534459 3.354933 0.978310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389305 0.000000 3 C 2.436637 1.412583 0.000000 4 C 2.844748 2.496877 1.486880 0.000000 5 C 2.427498 2.819153 2.476347 1.410016 0.000000 6 C 1.400792 2.423456 2.826176 2.444846 1.391988 7 H 1.092955 2.160199 3.429451 3.937280 3.407096 8 H 2.158992 1.092039 2.160906 3.486511 3.911184 9 C 3.872007 2.583651 1.575208 2.671806 3.935769 10 C 4.409246 3.962926 2.697677 1.566241 2.557688 11 H 3.418096 3.912249 3.469319 2.154434 1.093142 12 H 2.152180 3.402503 3.918371 3.433928 2.161448 13 S 5.069562 3.954107 2.635328 2.959034 4.368809 14 O 5.308914 4.508682 3.098683 2.615165 3.887457 15 O 5.046521 4.099617 2.955313 3.125316 4.324015 16 H 4.102384 2.795711 2.159438 3.336058 4.483050 17 H 4.231095 2.897736 2.265975 3.481560 4.647114 18 H 4.902163 4.610579 3.436422 2.213668 2.847451 19 H 4.841030 4.540398 3.381681 2.182694 2.826029 6 7 8 9 10 6 C 0.000000 7 H 2.153282 0.000000 8 H 3.415207 2.497870 0.000000 9 C 4.400891 4.743520 2.746411 0.000000 10 C 3.857973 5.500985 4.851387 3.188772 0.000000 11 H 2.160083 4.305370 5.004265 4.820022 2.704171 12 H 1.092511 2.455886 4.302759 5.492805 4.719056 13 S 5.235556 6.057148 4.311198 1.607725 2.601896 14 O 5.058568 6.384962 5.160998 2.797640 1.484050 15 O 5.137330 5.996089 4.514178 2.461632 2.921048 16 H 4.788793 4.852037 2.707730 1.143409 3.918034 17 H 4.944836 4.966603 2.752068 1.142311 4.058257 18 H 4.181913 5.969423 5.535386 3.984296 1.111409 19 H 4.142564 5.904157 5.457163 3.918431 1.106922 11 12 13 14 15 11 H 0.000000 12 H 2.496172 0.000000 13 S 4.977413 6.299810 0.000000 14 O 4.175847 6.018046 1.542491 0.000000 15 O 4.878449 6.129761 1.925656 2.385914 0.000000 16 H 5.400812 5.851570 2.328581 3.508508 3.570518 17 H 5.572315 6.012351 2.263095 3.600877 2.439654 18 H 2.710340 4.915495 3.307077 2.100616 3.022392 19 H 2.720210 4.884357 3.317186 2.076863 3.978579 16 17 18 19 16 H 0.000000 17 H 1.808031 0.000000 18 H 4.855657 4.673377 0.000000 19 H 4.418182 4.914419 1.780478 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 2.956589 -0.798117 0.053608 2 6 0 1.733127 -1.439692 -0.093678 3 6 0 0.530700 -0.700768 -0.153242 4 6 0 0.595687 0.783035 -0.083113 5 6 0 1.868717 1.371959 0.060793 6 6 0 3.023982 0.598799 0.133008 7 1 0 3.882990 -1.375556 0.107417 8 1 0 1.683150 -2.528704 -0.157738 9 6 0 -0.838236 -1.456144 -0.344825 10 6 0 -0.652405 1.723375 -0.188642 11 1 0 1.931243 2.462002 0.114235 12 1 0 4.001384 1.073523 0.246590 13 16 0 -2.086715 -0.443487 -0.320266 14 8 0 -1.985949 1.095190 -0.360250 15 8 0 -1.825616 -0.282879 1.580834 16 1 0 -0.706180 -2.024995 -1.327858 17 1 0 -0.990761 -2.271509 0.440537 18 1 0 -0.713680 2.386356 0.701264 19 1 0 -0.517146 2.381504 -1.068328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0331903 0.7647800 0.6269468 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8192142116 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999270 -0.030392 0.023146 0.000863 Ang= -4.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827191657525E-01 A.U. after 19 cycles NFock= 18 Conv=0.87D-08 -V/T= 1.0024 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 -0.010655328 0.004538086 0.000503892 2 6 0.023383930 0.017281683 -0.001219934 3 6 -0.005592711 0.035821665 -0.002304157 4 6 0.039155279 -0.027913830 -0.000391376 5 6 0.022567535 0.010705968 -0.000189511 6 6 -0.000750144 -0.009245015 0.000631928 7 1 0.001977164 0.000446835 -0.000254942 8 1 -0.001558347 0.000942647 -0.000659340 9 6 -0.079797982 -0.088265465 0.043765004 10 6 -0.010658925 -0.024307243 -0.002458767 11 1 -0.000792901 -0.001901685 -0.000550006 12 1 0.001338337 0.001644783 -0.000373588 13 16 0.033823958 0.052334203 -0.184983682 14 8 -0.066968418 0.032990344 0.036598855 15 8 0.050474593 -0.004180823 0.120748058 16 1 -0.000695289 0.001618102 -0.009719530 17 1 -0.009877064 0.003092654 0.002134659 18 1 0.007660309 -0.004905021 -0.002747263 19 1 0.006966002 -0.000697888 0.001469700 ------------------------------------------------------------------- Cartesian Forces: Max 0.184983682 RMS 0.038533632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130007951 RMS 0.020232357 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01807 0.01817 0.01828 0.02015 0.02022 Eigenvalues --- 0.02128 0.02159 0.02197 0.02287 0.02366 Eigenvalues --- 0.04925 0.05512 0.06783 0.07994 0.08518 Eigenvalues --- 0.10399 0.11574 0.12622 0.12905 0.13264 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.20192 Eigenvalues --- 0.21999 0.22445 0.22838 0.23773 0.24411 Eigenvalues --- 0.24793 0.26976 0.33645 0.33659 0.33683 Eigenvalues --- 0.33687 0.37214 0.37230 0.37230 0.37389 Eigenvalues --- 0.39046 0.39885 0.40716 0.41872 0.42360 Eigenvalues --- 0.45987 0.48539 0.49674 0.50748 0.73544 Eigenvalues --- 1.17765 RFO step: Lambda=-1.01868062D-01 EMin= 1.80689762D-02 Quartic linear search produced a step of 0.14870. Iteration 1 RMS(Cart)= 0.07536813 RMS(Int)= 0.02141961 Iteration 2 RMS(Cart)= 0.01776976 RMS(Int)= 0.00222833 Iteration 3 RMS(Cart)= 0.00121813 RMS(Int)= 0.00179119 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00179119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62541 0.00312 0.00309 0.01010 0.01322 2.63863 R2 2.64711 -0.01121 -0.00285 -0.01827 -0.02103 2.62608 R3 2.06539 -0.00141 -0.00132 -0.00394 -0.00526 2.06013 R4 2.66939 -0.02123 -0.00177 -0.04630 -0.04814 2.62126 R5 2.06365 -0.00159 -0.00155 -0.00453 -0.00608 2.05758 R6 2.80980 -0.05211 0.01272 -0.11259 -0.09983 2.70997 R7 2.97671 -0.04171 0.02872 -0.06778 -0.03917 2.93754 R8 2.66454 -0.01727 -0.00219 -0.03929 -0.04151 2.62303 R9 2.95977 -0.03583 0.02697 -0.06885 -0.04163 2.91814 R10 2.63048 0.00052 0.00350 0.00508 0.00864 2.63912 R11 2.06574 -0.00125 -0.00132 -0.00357 -0.00490 2.06084 R12 2.06455 -0.00138 -0.00139 -0.00392 -0.00532 2.05923 R13 3.03816 0.09241 0.04401 0.09385 0.13764 3.17580 R14 2.16073 -0.00910 0.01375 -0.01410 -0.00034 2.16039 R15 2.15866 -0.00689 0.01355 -0.00936 0.00419 2.16285 R16 2.80445 -0.03100 0.02081 -0.04166 -0.02072 2.78372 R17 2.10026 -0.00306 0.00776 -0.00320 0.00456 2.10481 R18 2.09178 -0.00107 0.00692 0.00071 0.00763 2.09941 R19 2.91489 0.04652 0.02368 0.05819 0.08173 2.99661 R20 3.63896 -0.13001 0.01798 -0.39036 -0.37237 3.26659 A1 2.10470 -0.00741 0.00037 -0.01487 -0.01453 2.09016 A2 2.10327 0.00219 -0.00024 0.00126 0.00104 2.10431 A3 2.07521 0.00522 -0.00013 0.01361 0.01350 2.08871 A4 2.10891 0.00141 0.00054 0.00077 0.00111 2.11003 A5 2.10254 -0.00161 -0.00071 -0.00424 -0.00486 2.09768 A6 2.07170 0.00019 0.00017 0.00344 0.00369 2.07539 A7 2.07467 0.00679 -0.00040 0.01480 0.01464 2.08931 A8 2.08753 -0.01792 -0.00361 -0.03502 -0.03790 2.04963 A9 2.12030 0.01110 0.00392 0.02013 0.02299 2.14330 A10 2.05001 0.00481 -0.00301 0.01563 0.01272 2.06273 A11 2.16655 0.01895 0.00869 0.02708 0.03503 2.20158 A12 2.06641 -0.02380 -0.00570 -0.04289 -0.04802 2.01838 A13 2.12071 0.00188 0.00181 0.00009 0.00178 2.12249 A14 2.06362 0.00075 -0.00070 0.00692 0.00628 2.06990 A15 2.09885 -0.00264 -0.00111 -0.00700 -0.00805 2.09080 A16 2.10718 -0.00750 0.00066 -0.01648 -0.01582 2.09135 A17 2.07403 0.00542 -0.00029 0.01504 0.01474 2.08877 A18 2.10196 0.00208 -0.00037 0.00145 0.00108 2.10304 A19 1.95083 0.00176 -0.01496 0.01584 -0.00054 1.95029 A20 1.81602 -0.00009 -0.00504 -0.00134 -0.00671 1.80930 A21 1.95488 -0.00658 0.00855 -0.03579 -0.02586 1.92902 A22 2.00004 0.00545 0.01266 0.02484 0.03806 2.03810 A23 1.91283 -0.00097 0.00454 -0.00384 0.00037 1.91319 A24 1.82492 0.00016 -0.00510 -0.00197 -0.00764 1.81728 A25 2.05976 0.00920 -0.00451 -0.00492 -0.01026 2.04950 A26 1.92637 0.00218 0.00565 0.01606 0.02219 1.94856 A27 1.88929 -0.00179 0.00217 0.01169 0.01310 1.90239 A28 1.87083 -0.00897 0.00026 -0.02522 -0.02520 1.84562 A29 1.84375 -0.00584 -0.00240 -0.02089 -0.02242 1.82133 A30 1.86335 0.00485 -0.00124 0.02551 0.02357 1.88692 A31 2.18607 -0.04763 0.00830 -0.10214 -0.09367 2.09241 A32 1.53311 0.01103 0.02979 0.07590 0.11482 1.64793 A33 1.50428 0.00729 0.03237 0.07646 0.11944 1.62372 A34 2.06911 0.00401 -0.00324 0.02962 0.02419 2.09330 D1 -0.01106 -0.00019 -0.00105 -0.00078 -0.00190 -0.01296 D2 3.13906 0.00052 -0.00028 0.00409 0.00365 -3.14048 D3 3.13270 -0.00046 -0.00085 -0.00333 -0.00415 3.12855 D4 -0.00037 0.00025 -0.00007 0.00154 0.00140 0.00103 D5 -0.00444 -0.00020 -0.00041 -0.00106 -0.00142 -0.00585 D6 -3.13941 -0.00013 0.00019 -0.00215 -0.00189 -3.14130 D7 3.13503 0.00006 -0.00061 0.00143 0.00080 3.13582 D8 0.00006 0.00013 -0.00001 0.00035 0.00032 0.00038 D9 0.02129 0.00074 0.00200 0.00326 0.00536 0.02664 D10 3.12384 0.00023 -0.00182 0.00123 -0.00103 3.12281 D11 -3.12868 0.00003 0.00123 -0.00155 -0.00017 -3.12885 D12 -0.02613 -0.00048 -0.00259 -0.00359 -0.00655 -0.03268 D13 -0.01643 -0.00064 -0.00153 -0.00344 -0.00497 -0.02140 D14 3.10215 -0.00324 -0.00373 -0.01295 -0.01748 3.08467 D15 -3.11822 0.00055 0.00242 -0.00009 0.00319 -3.11503 D16 0.00036 -0.00205 0.00022 -0.00959 -0.00932 -0.00896 D17 3.09679 -0.00763 -0.00426 -0.04009 -0.04501 3.05179 D18 -1.01886 -0.00003 -0.00128 -0.00156 -0.00313 -1.02199 D19 0.94244 -0.00277 -0.00595 -0.02022 -0.02628 0.91616 D20 -0.08489 -0.00827 -0.00822 -0.04235 -0.05185 -0.13674 D21 2.08264 -0.00067 -0.00524 -0.00382 -0.00998 2.07267 D22 -2.23924 -0.00341 -0.00991 -0.02248 -0.03313 -2.27237 D23 0.00160 0.00009 0.00014 0.00128 0.00129 0.00289 D24 -3.14103 -0.00004 0.00005 0.00163 0.00162 -3.13941 D25 -3.11834 0.00197 0.00214 0.00932 0.01146 -3.10688 D26 0.02222 0.00185 0.00205 0.00967 0.01179 0.03401 D27 0.00758 0.00288 0.00081 0.01228 0.01431 0.02189 D28 2.16638 -0.00025 0.00268 -0.01241 -0.00933 2.15704 D29 -2.08331 0.00574 0.00539 0.03392 0.04046 -2.04284 D30 3.12596 0.00062 -0.00140 0.00342 0.00279 3.12875 D31 -0.99843 -0.00252 0.00047 -0.02127 -0.02085 -1.01928 D32 1.03507 0.00348 0.00318 0.02506 0.02895 1.06402 D33 0.00893 0.00030 0.00083 0.00087 0.00178 0.01071 D34 -3.13939 0.00025 0.00022 0.00202 0.00231 -3.13708 D35 -3.13161 0.00042 0.00092 0.00050 0.00144 -3.13017 D36 0.00326 0.00037 0.00031 0.00166 0.00197 0.00523 D37 0.18008 0.01277 0.01768 0.08497 0.09806 0.27814 D38 -1.28241 -0.00955 -0.04276 -0.07507 -0.11606 -1.39847 D39 -1.88039 0.00780 0.02565 0.05782 0.08007 -1.80032 D40 2.94031 -0.01453 -0.03479 -0.10222 -0.13404 2.80627 D41 2.35802 0.00481 0.02173 0.04723 0.06478 2.42280 D42 0.89553 -0.01751 -0.03871 -0.11281 -0.14933 0.74620 D43 0.07829 0.00920 0.00745 0.04355 0.05234 0.13063 D44 -2.10801 0.00709 0.00288 0.04736 0.05147 -2.05655 D45 2.19275 0.00822 0.00529 0.03911 0.04549 2.23824 D46 -0.18337 -0.01349 -0.01811 -0.08970 -0.10420 -0.28757 D47 1.29397 0.01167 0.04120 0.07215 0.10898 1.40295 Item Value Threshold Converged? Maximum Force 0.130008 0.000450 NO RMS Force 0.020232 0.000300 NO Maximum Displacement 0.594384 0.001800 NO RMS Displacement 0.074905 0.001200 NO Predicted change in Energy=-6.308796D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.300824 -1.043084 0.052949 2 6 0 -3.904850 -1.035312 0.023641 3 6 0 -3.199808 0.158756 -0.010887 4 6 0 -3.909838 1.404393 0.016502 5 6 0 -5.296966 1.367735 0.051259 6 6 0 -5.997197 0.159466 0.063215 7 1 0 -5.849822 -1.984814 0.067783 8 1 0 -3.352186 -1.973400 0.014384 9 6 0 -1.647640 0.074130 -0.016012 10 6 0 -3.277314 2.812576 0.055521 11 1 0 -5.843752 2.311117 0.070136 12 1 0 -7.086621 0.151887 0.086374 13 16 0 -0.942190 1.588447 -0.198957 14 8 0 -1.806743 2.896619 0.037268 15 8 0 -1.170768 1.635825 -1.911727 16 1 0 -1.404961 -0.494269 0.945757 17 1 0 -1.286431 -0.621368 -0.850133 18 1 0 -3.626694 3.443539 -0.793251 19 1 0 -3.570148 3.314479 1.002395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396303 0.000000 3 C 2.421314 1.387110 0.000000 4 C 2.815371 2.439721 1.434052 0.000000 5 C 2.410822 2.777298 2.421480 1.388048 0.000000 6 C 1.389664 2.409766 2.798370 2.430863 1.396560 7 H 1.090171 2.164813 3.409347 3.905495 3.397868 8 H 2.159668 1.088822 2.137743 3.423517 3.866098 9 C 3.820821 2.515439 1.554482 2.624537 3.872405 10 C 4.354390 3.898854 2.655782 1.544211 2.483260 11 H 3.397901 3.867827 3.410229 2.136597 1.090550 12 H 2.148987 3.396622 3.888036 3.415496 2.163882 13 S 5.097656 3.963713 2.678848 2.981146 4.367540 14 O 5.265938 4.456716 3.072270 2.578793 3.810425 15 O 5.300365 4.284371 3.148322 3.357697 4.577194 16 H 4.034359 2.718910 2.136138 3.277627 4.406233 17 H 4.136272 2.791227 2.230233 3.425934 4.566555 18 H 4.862977 4.561227 3.403546 2.212235 2.794990 19 H 4.783831 4.471092 3.335039 2.176190 2.770627 6 7 8 9 10 6 C 0.000000 7 H 2.149343 0.000000 8 H 3.398173 2.498232 0.000000 9 C 4.351115 4.680235 2.664354 0.000000 10 C 3.799581 5.443611 4.786739 3.187482 0.000000 11 H 2.157127 4.295936 4.956622 4.755931 2.615010 12 H 1.089697 2.468908 4.297445 5.440500 4.646617 13 S 5.259640 6.076528 4.305851 1.680561 2.648784 14 O 5.005255 6.338438 5.109404 2.827472 1.473083 15 O 5.419820 6.238672 4.636270 2.502006 3.113253 16 H 4.721745 4.769628 2.616672 1.143228 3.903005 17 H 4.861606 4.850370 2.615860 1.144529 4.071338 18 H 4.139801 5.928802 5.483690 3.984177 1.113820 19 H 4.089833 5.844050 5.383804 3.902954 1.110959 11 12 13 14 15 11 H 0.000000 12 H 2.491438 0.000000 13 S 4.961852 6.316578 0.000000 14 O 4.079378 5.950889 1.585740 0.000000 15 O 5.120603 6.418084 1.728605 2.406792 0.000000 16 H 5.323511 5.782501 2.421205 3.533398 3.571745 17 H 5.496865 5.925974 2.329337 3.665301 2.497054 18 H 2.634988 4.855905 3.316793 2.073910 3.248136 19 H 2.654264 4.817330 3.365798 2.053211 4.131224 16 17 18 19 16 H 0.000000 17 H 1.804280 0.000000 18 H 4.844231 4.690792 0.000000 19 H 4.381530 4.913055 1.801166 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 2.963853 -0.824528 0.078411 2 6 0 1.719683 -1.431702 -0.103361 3 6 0 0.558759 -0.674488 -0.157744 4 6 0 0.636695 0.754022 -0.058808 5 6 0 1.886594 1.331899 0.115806 6 6 0 3.046676 0.558043 0.191559 7 1 0 3.871602 -1.425812 0.132490 8 1 0 1.646553 -2.514458 -0.191816 9 6 0 -0.779554 -1.430881 -0.388402 10 6 0 -0.545865 1.740629 -0.171708 11 1 0 1.953394 2.417593 0.193946 12 1 0 4.018343 1.030552 0.333108 13 16 0 -2.102547 -0.399111 -0.291326 14 8 0 -1.888679 1.169936 -0.374524 15 8 0 -2.141409 -0.394592 1.436836 16 1 0 -0.617753 -1.968555 -1.384242 17 1 0 -0.897169 -2.279050 0.371020 18 1 0 -0.626448 2.390181 0.729504 19 1 0 -0.388118 2.394611 -1.055819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0906812 0.7535745 0.6147999 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0367827645 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 -0.014554 0.012451 0.007042 Ang= -2.34 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) = -0.391312715203E-02 A.U. after 19 cycles NFock= 18 Conv=0.49D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003706126 -0.003539266 0.000226517 2 6 0.002721987 -0.006902118 -0.001756298 3 6 0.023774495 0.024955421 -0.001666006 4 6 0.033139631 0.001543043 -0.000022629 5 6 -0.005795451 0.006901615 -0.000219097 6 6 -0.004643377 -0.001147582 0.000539435 7 1 0.001352280 -0.000618786 -0.000075194 8 1 -0.001377730 -0.002220528 -0.000278248 9 6 -0.059528871 -0.051752650 0.029469336 10 6 0.003922241 -0.014927445 -0.001898935 11 1 -0.002895665 -0.000144567 -0.000305377 12 1 0.000029314 0.001456326 -0.000237456 13 16 0.034249796 0.027700960 -0.155722163 14 8 -0.053681081 0.013774004 0.029378292 15 8 0.026992683 -0.006373568 0.108908967 16 1 0.003151719 0.008902907 -0.011511689 17 1 -0.006837326 0.007735809 0.006241354 18 1 0.004736528 -0.004781661 -0.000358740 19 1 0.004394953 -0.000561915 -0.000712070 ------------------------------------------------------------------- Cartesian Forces: Max 0.155722163 RMS 0.030498727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111655335 RMS 0.014769062 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.66D-02 DEPred=-6.31D-02 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-01 DXNew= 8.4853D-01 1.7648D+00 Trust test= 1.37D+00 RLast= 5.88D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01807 0.01816 0.01827 0.02011 0.02021 Eigenvalues --- 0.02127 0.02156 0.02199 0.02284 0.02361 Eigenvalues --- 0.04777 0.05376 0.05632 0.06894 0.07940 Eigenvalues --- 0.08592 0.11687 0.12027 0.12623 0.12977 Eigenvalues --- 0.15999 0.16000 0.16000 0.16009 0.18963 Eigenvalues --- 0.20087 0.21999 0.22569 0.23578 0.24103 Eigenvalues --- 0.24602 0.25238 0.33651 0.33669 0.33685 Eigenvalues --- 0.33703 0.37205 0.37230 0.37230 0.38205 Eigenvalues --- 0.39814 0.39853 0.40727 0.41872 0.43286 Eigenvalues --- 0.48253 0.48526 0.49406 0.52704 0.68471 Eigenvalues --- 1.17581 RFO step: Lambda=-3.98727274D-02 EMin= 1.80698810D-02 Quartic linear search produced a step of 1.34553. Iteration 1 RMS(Cart)= 0.10716364 RMS(Int)= 0.06594033 Iteration 2 RMS(Cart)= 0.01761596 RMS(Int)= 0.04599517 Iteration 3 RMS(Cart)= 0.01830845 RMS(Int)= 0.02639628 Iteration 4 RMS(Cart)= 0.01827838 RMS(Int)= 0.00835931 Iteration 5 RMS(Cart)= 0.00532505 RMS(Int)= 0.00601726 Iteration 6 RMS(Cart)= 0.00000446 RMS(Int)= 0.00601726 Iteration 7 RMS(Cart)= 0.00000008 RMS(Int)= 0.00601726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63863 0.00407 0.01779 0.00983 0.02784 2.66647 R2 2.62608 0.00310 -0.02830 0.03722 0.00960 2.63569 R3 2.06013 -0.00015 -0.00708 0.00273 -0.00435 2.05577 R4 2.62126 0.01052 -0.06477 0.10445 0.03923 2.66049 R5 2.05758 0.00122 -0.00818 0.01120 0.00302 2.06059 R6 2.70997 -0.01824 -0.13432 0.05067 -0.08407 2.62590 R7 2.93754 -0.02989 -0.05270 -0.02554 -0.07929 2.85826 R8 2.62303 0.01147 -0.05586 0.09889 0.04282 2.66585 R9 2.91814 -0.02530 -0.05602 -0.01868 -0.07336 2.84478 R10 2.63912 0.00344 0.01163 0.01300 0.02507 2.66419 R11 2.06084 0.00132 -0.00659 0.01082 0.00423 2.06507 R12 2.05923 -0.00004 -0.00715 0.00322 -0.00394 2.05529 R13 3.17580 0.04960 0.18520 0.03212 0.21617 3.39197 R14 2.16039 -0.01344 -0.00046 -0.03690 -0.03736 2.12302 R15 2.16285 -0.01141 0.00564 -0.03236 -0.02672 2.13612 R16 2.78372 -0.02593 -0.02789 -0.03394 -0.06066 2.72306 R17 2.10481 -0.00392 0.00613 -0.00744 -0.00131 2.10351 R18 2.09941 -0.00202 0.01026 -0.00329 0.00697 2.10638 R19 2.99661 0.03176 0.10997 0.03044 0.14015 3.13677 R20 3.26659 -0.11166 -0.50104 -0.27456 -0.77560 2.49099 A1 2.09016 -0.00152 -0.01956 0.01368 -0.00578 2.08439 A2 2.10431 -0.00077 0.00140 -0.01288 -0.01154 2.09278 A3 2.08871 0.00229 0.01816 -0.00080 0.01731 2.10602 A4 2.11003 0.00061 0.00150 -0.00056 -0.00011 2.10992 A5 2.09768 -0.00268 -0.00654 -0.01977 -0.02578 2.07190 A6 2.07539 0.00207 0.00497 0.02037 0.02584 2.10124 A7 2.08931 0.00073 0.01970 -0.01719 0.00356 2.09288 A8 2.04963 -0.00559 -0.05099 0.02441 -0.02238 2.02725 A9 2.14330 0.00483 0.03093 -0.00702 0.01852 2.16181 A10 2.06273 0.00218 0.01711 -0.00074 0.01649 2.07922 A11 2.20158 0.00521 0.04713 -0.03215 0.01151 2.21309 A12 2.01838 -0.00745 -0.06462 0.03269 -0.02894 1.98945 A13 2.12249 -0.00017 0.00239 -0.00758 -0.00580 2.11669 A14 2.06990 0.00274 0.00845 0.02106 0.02981 2.09971 A15 2.09080 -0.00256 -0.01084 -0.01348 -0.02402 2.06678 A16 2.09135 -0.00185 -0.02129 0.01235 -0.00862 2.08274 A17 2.08877 0.00242 0.01984 -0.00155 0.01812 2.10690 A18 2.10304 -0.00058 0.00146 -0.01083 -0.00954 2.09351 A19 1.95029 0.00844 -0.00073 0.05483 0.04708 1.99737 A20 1.80930 0.00114 -0.00903 0.03454 0.02438 1.83368 A21 1.92902 -0.00428 -0.03480 0.01382 -0.01506 1.91396 A22 2.03810 -0.00272 0.05121 -0.08271 -0.02866 2.00943 A23 1.91319 -0.00504 0.00049 -0.03536 -0.03560 1.87759 A24 1.81728 0.00203 -0.01028 0.01782 0.00596 1.82324 A25 2.04950 0.00658 -0.01381 0.01685 0.00005 2.04954 A26 1.94856 0.00098 0.02986 -0.00801 0.02403 1.97259 A27 1.90239 -0.00187 0.01762 -0.00851 0.00713 1.90951 A28 1.84562 -0.00566 -0.03391 0.00560 -0.02917 1.81645 A29 1.82133 -0.00327 -0.03016 0.00718 -0.02006 1.80127 A30 1.88692 0.00294 0.03171 -0.01442 0.01580 1.90272 A31 2.09241 -0.03799 -0.12604 -0.08688 -0.20172 1.89068 A32 1.64793 0.00923 0.15449 0.00584 0.18808 1.83600 A33 1.62372 0.01133 0.16071 0.02880 0.22208 1.84580 A34 2.09330 0.01001 0.03255 0.05032 0.07397 2.16728 D1 -0.01296 -0.00023 -0.00256 0.00035 -0.00261 -0.01557 D2 -3.14048 0.00029 0.00491 -0.00362 0.00068 -3.13980 D3 3.12855 -0.00034 -0.00558 0.00388 -0.00173 3.12682 D4 0.00103 0.00019 0.00189 -0.00010 0.00156 0.00259 D5 -0.00585 -0.00026 -0.00191 -0.00160 -0.00340 -0.00925 D6 -3.14130 -0.00001 -0.00254 0.00293 0.00078 -3.14052 D7 3.13582 -0.00015 0.00107 -0.00510 -0.00429 3.13153 D8 0.00038 0.00009 0.00044 -0.00056 -0.00011 0.00027 D9 0.02664 0.00077 0.00721 0.00104 0.00883 0.03547 D10 3.12281 0.00024 -0.00138 0.00573 0.00279 3.12561 D11 -3.12885 0.00021 -0.00023 0.00465 0.00507 -3.12378 D12 -0.03268 -0.00032 -0.00882 0.00934 -0.00096 -0.03364 D13 -0.02140 -0.00068 -0.00669 -0.00148 -0.00828 -0.02968 D14 3.08467 -0.00306 -0.02352 -0.00777 -0.03391 3.05076 D15 -3.11503 0.00017 0.00429 -0.00725 -0.00062 -3.11564 D16 -0.00896 -0.00221 -0.01254 -0.01355 -0.02625 -0.03521 D17 3.05179 -0.00598 -0.06056 -0.00921 -0.07224 2.97954 D18 -1.02199 -0.00350 -0.00421 -0.05487 -0.06056 -1.08255 D19 0.91616 -0.00236 -0.03537 -0.01184 -0.04802 0.86814 D20 -0.13674 -0.00665 -0.06977 -0.00461 -0.07902 -0.21576 D21 2.07267 -0.00418 -0.01342 -0.05028 -0.06734 2.00532 D22 -2.27237 -0.00303 -0.04458 -0.00725 -0.05479 -2.32717 D23 0.00289 0.00016 0.00174 0.00075 0.00204 0.00494 D24 -3.13941 -0.00011 0.00218 -0.00363 -0.00184 -3.14124 D25 -3.10688 0.00206 0.01542 0.00764 0.02381 -3.08307 D26 0.03401 0.00179 0.01586 0.00325 0.01993 0.05394 D27 0.02189 0.00274 0.01925 0.00922 0.03225 0.05413 D28 2.15704 0.00103 -0.01256 0.02347 0.01268 2.16972 D29 -2.04284 0.00407 0.05445 -0.00489 0.05299 -1.98985 D30 3.12875 0.00058 0.00376 0.00251 0.00851 3.13726 D31 -1.01928 -0.00113 -0.02805 0.01675 -0.01105 -1.03033 D32 1.06402 0.00190 0.03895 -0.01161 0.02926 1.09328 D33 0.01071 0.00034 0.00240 0.00109 0.00400 0.01471 D34 -3.13708 0.00011 0.00311 -0.00344 -0.00005 -3.13713 D35 -3.13017 0.00061 0.00194 0.00552 0.00779 -3.12238 D36 0.00523 0.00038 0.00265 0.00098 0.00374 0.00897 D37 0.27814 0.00688 0.13194 0.00613 0.12164 0.39978 D38 -1.39847 -0.00642 -0.15616 -0.01870 -0.16927 -1.56774 D39 -1.80032 0.00061 0.10774 -0.02305 0.07247 -1.72785 D40 2.80627 -0.01269 -0.18036 -0.04787 -0.21845 2.58782 D41 2.42280 0.00363 0.08717 0.03621 0.10834 2.53114 D42 0.74620 -0.00967 -0.20093 0.01139 -0.18257 0.56363 D43 0.13063 0.00779 0.07042 0.01423 0.08954 0.22017 D44 -2.05655 0.00652 0.06925 0.00822 0.08181 -1.97474 D45 2.23824 0.00692 0.06120 0.01900 0.08363 2.32187 D46 -0.28757 -0.00790 -0.14021 -0.01155 -0.13743 -0.42500 D47 1.40295 0.00478 0.14664 0.00144 0.13304 1.53599 Item Value Threshold Converged? Maximum Force 0.111655 0.000450 NO RMS Force 0.014769 0.000300 NO Maximum Displacement 0.798069 0.001800 NO RMS Displacement 0.107775 0.001200 NO Predicted change in Energy=-1.013632D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.324245 -1.052635 0.080461 2 6 0 -3.914446 -1.031287 0.025392 3 6 0 -3.211909 0.187193 -0.036603 4 6 0 -3.906555 1.390158 -0.001421 5 6 0 -5.315748 1.367892 0.060006 6 6 0 -6.027873 0.151560 0.092132 7 1 0 -5.851414 -2.003645 0.114082 8 1 0 -3.376201 -1.979548 0.015100 9 6 0 -1.703156 0.085878 -0.070258 10 6 0 -3.313432 2.772748 0.052012 11 1 0 -5.881298 2.302532 0.088136 12 1 0 -7.114601 0.159597 0.135267 13 16 0 -0.862250 1.634483 -0.411666 14 8 0 -1.877506 2.881527 -0.000053 15 8 0 -0.748448 1.683837 -1.723993 16 1 0 -1.421871 -0.406039 0.899819 17 1 0 -1.389340 -0.655212 -0.864033 18 1 0 -3.664832 3.429445 -0.775224 19 1 0 -3.569625 3.248239 1.027058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411035 0.000000 3 C 2.452109 1.407869 0.000000 4 C 2.825560 2.421607 1.389566 0.000000 5 C 2.420629 2.778652 2.414440 1.410707 0.000000 6 C 1.394745 2.422840 2.819130 2.458224 1.409829 7 H 1.087869 2.169145 3.433579 3.913275 3.414254 8 H 2.158313 1.090418 2.173576 3.411227 3.869007 9 C 3.798844 2.479317 1.512526 2.561416 3.835538 10 C 4.321774 3.851313 2.589064 1.505392 2.446008 11 H 3.401105 3.871278 3.408204 2.177167 1.092790 12 H 2.162842 3.416324 3.906572 3.438680 2.168297 13 S 5.231845 4.075936 2.784999 3.081524 4.486334 14 O 5.231073 4.411336 3.006893 2.518179 3.757154 15 O 5.628699 4.522808 3.340040 3.609313 4.913522 16 H 4.039550 2.714497 2.105481 3.195656 4.360551 17 H 4.066139 2.703455 2.171646 3.356190 4.512591 18 H 4.855398 4.538879 3.356024 2.194515 2.770042 19 H 4.740491 4.408694 3.260267 2.150292 2.742233 6 7 8 9 10 6 C 0.000000 7 H 2.162529 0.000000 8 H 3.402781 2.477309 0.000000 9 C 4.328263 4.648455 2.659389 0.000000 10 C 3.773649 5.409172 4.752854 3.134838 0.000000 11 H 2.155964 4.306359 4.961558 4.732390 2.610813 12 H 1.087614 2.505137 4.308830 5.415849 4.613499 13 S 5.397827 6.197109 4.423043 1.794954 2.742068 14 O 4.968577 6.298403 5.086882 2.801960 1.440981 15 O 5.789517 6.558682 4.832176 2.489936 3.304400 16 H 4.709409 4.773949 2.660464 1.123456 3.794926 17 H 4.804281 4.762886 2.544476 1.130387 4.036357 18 H 4.132893 5.923722 5.474041 3.940125 1.113128 19 H 4.062818 5.798481 5.328342 3.832536 1.114648 11 12 13 14 15 11 H 0.000000 12 H 2.472939 0.000000 13 S 5.087921 6.447195 0.000000 14 O 4.046401 5.903760 1.659906 0.000000 15 O 5.478389 6.805003 1.318176 2.383527 0.000000 16 H 5.280311 5.771626 2.489358 3.438817 3.421326 17 H 5.461919 5.868657 2.392732 3.673321 2.573213 18 H 2.632119 4.839608 3.347914 2.023768 3.528824 19 H 2.668289 4.785588 3.464681 2.013132 4.239655 16 17 18 19 16 H 0.000000 17 H 1.781662 0.000000 18 H 4.748430 4.676556 0.000000 19 H 4.240612 4.854565 1.813869 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.004396 -0.890300 0.088414 2 6 0 1.728067 -1.457797 -0.111467 3 6 0 0.575800 -0.649787 -0.150151 4 6 0 0.692629 0.729853 -0.032509 5 6 0 1.969787 1.296881 0.160991 6 6 0 3.125096 0.491896 0.230824 7 1 0 3.882562 -1.531090 0.129306 8 1 0 1.646990 -2.539800 -0.219669 9 6 0 -0.733695 -1.367155 -0.391690 10 6 0 -0.413547 1.742769 -0.161282 11 1 0 2.083758 2.379526 0.256277 12 1 0 4.098686 0.951597 0.384772 13 16 0 -2.192274 -0.344077 -0.173237 14 8 0 -1.749724 1.243985 -0.366882 15 8 0 -2.517294 -0.472663 1.097753 16 1 0 -0.627064 -1.835391 -1.407336 17 1 0 -0.822927 -2.244349 0.315659 18 1 0 -0.505230 2.402947 0.730241 19 1 0 -0.235444 2.373053 -1.063203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2356940 0.7216884 0.5833878 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1964015682 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 -0.012549 0.010867 0.012774 Ang= -2.40 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) = -0.451965709875E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015625794 0.000651698 -0.000638237 2 6 -0.015943284 -0.001349054 -0.002353530 3 6 0.019536620 -0.012646084 -0.000059115 4 6 -0.012324394 0.013676153 0.001507440 5 6 -0.007334906 -0.011564999 -0.000606294 6 6 0.008039742 0.012450686 0.000032809 7 1 0.000374613 0.000243387 0.000074116 8 1 -0.000179951 0.001794584 0.000064363 9 6 -0.027916470 -0.019885278 0.010251385 10 6 0.012043260 0.002048791 -0.001088803 11 1 0.001741767 -0.001332790 -0.000390356 12 1 0.000453710 0.000171447 -0.000202251 13 16 0.001013681 0.000425781 0.156749527 14 8 -0.022654786 -0.001419473 0.016714522 15 8 0.024179303 0.004335998 -0.178663763 16 1 0.005786949 0.008867125 -0.006831450 17 1 -0.002718449 0.006362339 0.006313880 18 1 -0.000741522 -0.003389096 0.000406075 19 1 0.001018323 0.000558783 -0.001280319 ------------------------------------------------------------------- Cartesian Forces: Max 0.178663763 RMS 0.032817420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.180120763 RMS 0.018532316 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.13D-02 DEPred=-1.01D-01 R= 4.07D-01 Trust test= 4.07D-01 RLast= 1.04D+00 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01811 0.01817 0.01830 0.02008 0.02017 Eigenvalues --- 0.02117 0.02149 0.02200 0.02282 0.02370 Eigenvalues --- 0.04778 0.05576 0.06773 0.07783 0.08448 Eigenvalues --- 0.09467 0.11899 0.12681 0.12997 0.13698 Eigenvalues --- 0.15998 0.15999 0.16000 0.16011 0.18181 Eigenvalues --- 0.21999 0.22384 0.22559 0.23896 0.24496 Eigenvalues --- 0.24828 0.33648 0.33661 0.33677 0.33686 Eigenvalues --- 0.36989 0.37228 0.37230 0.37991 0.38866 Eigenvalues --- 0.39771 0.40273 0.40671 0.41140 0.42708 Eigenvalues --- 0.47819 0.48436 0.49481 0.52774 0.69980 Eigenvalues --- 1.16412 RFO step: Lambda=-3.34980472D-02 EMin= 1.81112837D-02 Quartic linear search produced a step of -0.29996. Iteration 1 RMS(Cart)= 0.04223041 RMS(Int)= 0.01055998 Iteration 2 RMS(Cart)= 0.00961394 RMS(Int)= 0.00065637 Iteration 3 RMS(Cart)= 0.00006200 RMS(Int)= 0.00065464 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00065464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66647 -0.01523 -0.00835 -0.00989 -0.01828 2.64819 R2 2.63569 0.00151 -0.00288 0.00636 0.00336 2.63905 R3 2.05577 -0.00039 0.00131 -0.00171 -0.00041 2.05537 R4 2.66049 -0.00192 -0.01177 0.00913 -0.00256 2.65792 R5 2.06059 -0.00165 -0.00090 -0.00112 -0.00202 2.05857 R6 2.62590 0.00939 0.02522 -0.02940 -0.00395 2.62195 R7 2.85826 -0.01213 0.02378 -0.06286 -0.03891 2.81935 R8 2.66585 -0.00374 -0.01284 0.00829 -0.00452 2.66133 R9 2.84478 -0.00394 0.02200 -0.05114 -0.02917 2.81561 R10 2.66419 -0.01450 -0.00752 -0.01045 -0.01805 2.64614 R11 2.06507 -0.00205 -0.00127 -0.00145 -0.00272 2.06235 R12 2.05529 -0.00046 0.00118 -0.00165 -0.00047 2.05482 R13 3.39197 0.01441 -0.06484 0.06178 -0.00305 3.38892 R14 2.12302 -0.00833 0.01121 -0.03735 -0.02615 2.09688 R15 2.13612 -0.00936 0.00802 -0.03477 -0.02675 2.10937 R16 2.72306 -0.01080 0.01820 -0.04465 -0.02661 2.69645 R17 2.10351 -0.00207 0.00039 -0.00891 -0.00852 2.09498 R18 2.10638 -0.00112 -0.00209 -0.00365 -0.00574 2.10064 R19 3.13677 0.01301 -0.04204 0.04583 0.00369 3.14046 R20 2.49099 0.18012 0.23265 0.07432 0.30697 2.79796 A1 2.08439 0.00251 0.00173 0.00211 0.00382 2.08821 A2 2.09278 -0.00147 0.00346 -0.00950 -0.00603 2.08675 A3 2.10602 -0.00104 -0.00519 0.00739 0.00220 2.10823 A4 2.10992 -0.00030 0.00003 -0.00299 -0.00279 2.10713 A5 2.07190 0.00090 0.00773 -0.00827 -0.00062 2.07128 A6 2.10124 -0.00060 -0.00775 0.01125 0.00342 2.10466 A7 2.09288 -0.00295 -0.00107 -0.00224 -0.00346 2.08941 A8 2.02725 0.00252 0.00671 0.00085 0.00692 2.03417 A9 2.16181 0.00043 -0.00555 0.00223 -0.00269 2.15913 A10 2.07922 -0.00065 -0.00495 0.01175 0.00677 2.08600 A11 2.21309 -0.00373 -0.00345 -0.01813 -0.02100 2.19209 A12 1.98945 0.00433 0.00868 0.00612 0.01433 2.00377 A13 2.11669 -0.00100 0.00174 -0.00859 -0.00676 2.10993 A14 2.09971 -0.00034 -0.00894 0.01492 0.00593 2.10564 A15 2.06678 0.00134 0.00720 -0.00634 0.00082 2.06760 A16 2.08274 0.00238 0.00259 0.00002 0.00255 2.08528 A17 2.10690 -0.00101 -0.00544 0.00817 0.00276 2.10965 A18 2.09351 -0.00137 0.00286 -0.00816 -0.00527 2.08824 A19 1.99737 0.00671 -0.01412 0.04755 0.03416 2.03153 A20 1.83368 0.00385 -0.00731 0.05191 0.04526 1.87894 A21 1.91396 -0.00134 0.00452 -0.02658 -0.02243 1.89152 A22 2.00943 -0.00754 0.00860 -0.06269 -0.05501 1.95443 A23 1.87759 -0.00358 0.01068 -0.02587 -0.01519 1.86240 A24 1.82324 0.00164 -0.00179 0.01293 0.01086 1.83410 A25 2.04954 0.00148 -0.00001 -0.00600 -0.00572 2.04382 A26 1.97259 -0.00150 -0.00721 -0.00542 -0.01296 1.95964 A27 1.90951 -0.00045 -0.00214 0.01705 0.01512 1.92463 A28 1.81645 0.00035 0.00875 -0.01244 -0.00377 1.81268 A29 1.80127 -0.00042 0.00602 -0.01311 -0.00736 1.79391 A30 1.90272 0.00068 -0.00474 0.02060 0.01605 1.91877 A31 1.89068 -0.01499 0.06051 -0.13019 -0.07165 1.81903 A32 1.83600 0.00687 -0.05642 0.10425 0.04512 1.88113 A33 1.84580 0.00772 -0.06661 0.14425 0.07429 1.92009 A34 2.16728 0.00827 -0.02219 0.05924 0.03775 2.20503 D1 -0.01557 -0.00010 0.00078 0.00497 0.00581 -0.00977 D2 -3.13980 0.00009 -0.00020 0.00532 0.00519 -3.13461 D3 3.12682 -0.00014 0.00052 0.00194 0.00247 3.12929 D4 0.00259 0.00005 -0.00047 0.00229 0.00186 0.00445 D5 -0.00925 -0.00024 0.00102 -0.00177 -0.00075 -0.01001 D6 -3.14052 -0.00009 -0.00023 -0.00523 -0.00553 3.13714 D7 3.13153 -0.00020 0.00129 0.00128 0.00262 3.13416 D8 0.00027 -0.00005 0.00003 -0.00218 -0.00215 -0.00188 D9 0.03547 0.00032 -0.00265 -0.00342 -0.00614 0.02933 D10 3.12561 0.00032 -0.00084 0.01406 0.01340 3.13901 D11 -3.12378 0.00014 -0.00152 -0.00397 -0.00556 -3.12934 D12 -0.03364 0.00014 0.00029 0.01352 0.01398 -0.01966 D13 -0.02968 -0.00040 0.00248 -0.00142 0.00108 -0.02860 D14 3.05076 -0.00138 0.01017 -0.00662 0.00385 3.05461 D15 -3.11564 -0.00045 0.00019 -0.02026 -0.02023 -3.13587 D16 -0.03521 -0.00144 0.00787 -0.02547 -0.01746 -0.05266 D17 2.97954 -0.00285 0.02167 -0.07258 -0.05099 2.92856 D18 -1.08255 -0.00503 0.01817 -0.08092 -0.06214 -1.14469 D19 0.86814 -0.00184 0.01440 -0.05203 -0.03755 0.83059 D20 -0.21576 -0.00295 0.02370 -0.05447 -0.03059 -0.24635 D21 2.00532 -0.00514 0.02020 -0.06281 -0.04174 1.96358 D22 -2.32717 -0.00194 0.01644 -0.03392 -0.01715 -2.34432 D23 0.00494 0.00019 -0.00061 0.00460 0.00404 0.00898 D24 -3.14124 -0.00002 0.00055 0.00426 0.00487 -3.13637 D25 -3.08307 0.00130 -0.00714 0.01004 0.00275 -3.08032 D26 0.05394 0.00110 -0.00598 0.00969 0.00358 0.05752 D27 0.05413 0.00146 -0.00967 0.02408 0.01402 0.06815 D28 2.16972 0.00184 -0.00380 -0.00275 -0.00665 2.16307 D29 -1.98985 0.00138 -0.01589 0.03216 0.01594 -1.97391 D30 3.13726 0.00039 -0.00255 0.01932 0.01652 -3.12941 D31 -1.03033 0.00077 0.00332 -0.00750 -0.00415 -1.03449 D32 1.09328 0.00030 -0.00878 0.02741 0.01844 1.11171 D33 0.01471 0.00014 -0.00120 -0.00292 -0.00420 0.01051 D34 -3.13713 -0.00001 0.00001 0.00060 0.00056 -3.13656 D35 -3.12238 0.00034 -0.00234 -0.00264 -0.00502 -3.12741 D36 0.00897 0.00020 -0.00112 0.00089 -0.00026 0.00871 D37 0.39978 0.00246 -0.03649 0.08708 0.05204 0.45182 D38 -1.56774 -0.00308 0.05077 -0.07013 -0.02030 -1.58803 D39 -1.72785 -0.00221 -0.02174 0.02758 0.00785 -1.72000 D40 2.58782 -0.00776 0.06553 -0.12964 -0.06449 2.52333 D41 2.53114 0.00254 -0.03250 0.06535 0.03419 2.56533 D42 0.56363 -0.00300 0.05476 -0.09186 -0.03815 0.52547 D43 0.22017 0.00405 -0.02686 0.07286 0.04551 0.26568 D44 -1.97474 0.00474 -0.02454 0.09430 0.06929 -1.90544 D45 2.32187 0.00402 -0.02509 0.08128 0.05589 2.37777 D46 -0.42500 -0.00373 0.04122 -0.10523 -0.06533 -0.49032 D47 1.53599 0.00115 -0.03991 0.02479 -0.01369 1.52230 Item Value Threshold Converged? Maximum Force 0.180121 0.000450 NO RMS Force 0.018532 0.000300 NO Maximum Displacement 0.341069 0.001800 NO RMS Displacement 0.049515 0.001200 NO Predicted change in Energy=-3.599921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.318478 -1.048284 0.070681 2 6 0 -3.917810 -1.025639 0.032798 3 6 0 -3.219621 0.194612 -0.009601 4 6 0 -3.922418 1.390526 0.021279 5 6 0 -5.330018 1.367373 0.059809 6 6 0 -6.028822 0.154064 0.078143 7 1 0 -5.839355 -2.002874 0.091525 8 1 0 -3.379838 -1.972803 0.020821 9 6 0 -1.730489 0.110010 -0.044310 10 6 0 -3.317484 2.750495 0.088460 11 1 0 -5.901324 2.297031 0.079595 12 1 0 -7.115885 0.159774 0.103158 13 16 0 -0.854740 1.624919 -0.436963 14 8 0 -1.893819 2.831943 0.037578 15 8 0 -0.663225 1.669082 -1.904479 16 1 0 -1.395575 -0.325357 0.919819 17 1 0 -1.438540 -0.639291 -0.818445 18 1 0 -3.650624 3.400352 -0.745649 19 1 0 -3.556689 3.230788 1.061996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401363 0.000000 3 C 2.440580 1.406513 0.000000 4 C 2.810554 2.416197 1.387475 0.000000 5 C 2.415708 2.778770 2.415358 1.408317 0.000000 6 C 1.396526 2.418703 2.810863 2.443156 1.400280 7 H 1.087654 2.156566 3.420845 3.898044 3.408665 8 H 2.148382 1.089347 2.173542 3.406813 3.868009 9 C 3.772072 2.465769 1.491938 2.539405 3.814238 10 C 4.293601 3.823961 2.559634 1.489958 2.442159 11 H 3.395721 3.869968 3.408761 2.177434 1.091351 12 H 2.165902 3.411428 3.898051 3.423403 2.156269 13 S 5.227683 4.077810 2.796620 3.110559 4.510125 14 O 5.175475 4.356317 2.952201 2.488607 3.735361 15 O 5.740793 4.648320 3.507105 3.795850 5.072318 16 H 4.078335 2.763850 2.112187 3.183797 4.368614 17 H 4.001467 2.649653 2.126471 3.315863 4.465606 18 H 4.820632 4.501862 3.317273 2.168283 2.757196 19 H 4.732553 4.393954 3.237329 2.145557 2.760687 6 7 8 9 10 6 C 0.000000 7 H 2.165285 0.000000 8 H 3.397641 2.460718 0.000000 9 C 4.300303 4.622285 2.657575 0.000000 10 C 3.754053 5.380926 4.724194 3.083560 0.000000 11 H 2.146758 4.300369 4.959116 4.711080 2.623345 12 H 1.087366 2.511317 4.302641 5.387645 4.597815 13 S 5.403691 6.187615 4.419196 1.793339 2.758278 14 O 4.926554 6.240643 5.029326 2.728058 1.426900 15 O 5.917406 6.652790 4.934581 2.651412 3.490895 16 H 4.733417 4.821547 2.731222 1.109620 3.720988 17 H 4.743836 4.696231 2.500252 1.116231 3.980397 18 H 4.107657 5.889505 5.434298 3.873648 1.108618 19 H 4.067634 5.791684 5.309678 3.781293 1.111609 11 12 13 14 15 11 H 0.000000 12 H 2.458370 0.000000 13 S 5.117282 6.452932 0.000000 14 O 4.043265 5.866410 1.661861 0.000000 15 O 5.636359 6.924265 1.480619 2.576469 0.000000 16 H 5.280593 5.798640 2.436583 3.315892 3.534229 17 H 5.417094 5.806902 2.369177 3.604098 2.666302 18 H 2.638938 4.819737 3.326322 2.005716 3.642078 19 H 2.708196 4.797747 3.482272 1.993400 4.428434 16 17 18 19 16 H 0.000000 17 H 1.766908 0.000000 18 H 4.662610 4.606228 0.000000 19 H 4.163747 4.795845 1.818009 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 2.983399 -0.928059 0.104762 2 6 0 1.711976 -1.465923 -0.136077 3 6 0 0.578522 -0.634886 -0.190278 4 6 0 0.723394 0.736610 -0.038302 5 6 0 2.001349 1.276826 0.203264 6 6 0 3.128481 0.449632 0.281403 7 1 0 3.845336 -1.589583 0.154196 8 1 0 1.616041 -2.543358 -0.264953 9 6 0 -0.727707 -1.305135 -0.455629 10 6 0 -0.365406 1.744301 -0.176314 11 1 0 2.135655 2.352381 0.330507 12 1 0 4.104955 0.887794 0.473438 13 16 0 -2.199802 -0.315517 -0.191706 14 8 0 -1.683736 1.249456 -0.406917 15 8 0 -2.635212 -0.517405 1.208969 16 1 0 -0.688101 -1.725136 -1.481926 17 1 0 -0.811752 -2.191297 0.217888 18 1 0 -0.472798 2.373820 0.729890 19 1 0 -0.184968 2.387033 -1.065141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1952827 0.7083058 0.5805708 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8623715990 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.007618 0.003256 0.005938 Ang= -1.17 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) = -0.714602176824E-01 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008414683 -0.001073330 -0.000302018 2 6 -0.011028919 -0.003852115 -0.002053032 3 6 0.009381106 -0.009236205 0.000816473 4 6 -0.012765636 0.007135766 0.002312592 5 6 -0.006934792 -0.006969729 -0.000564657 6 6 0.002924702 0.007073873 0.000017904 7 1 -0.000841161 0.000048097 0.000165846 8 1 0.000826555 0.000992755 0.000174334 9 6 -0.009804976 -0.010251731 -0.002570752 10 6 0.008847061 0.005406091 -0.004172346 11 1 0.001774617 0.000039771 -0.000260073 12 1 -0.000298754 -0.000820543 -0.000042706 13 16 0.012768793 0.012385235 -0.016128153 14 8 -0.000283482 -0.002012641 0.007178235 15 8 -0.005680235 -0.004020329 0.015786378 16 1 0.004451801 0.004172893 0.000045788 17 1 0.001310992 -0.001276297 0.000357186 18 1 -0.003010755 0.000530938 -0.001272071 19 1 -0.000051602 0.001727501 0.000511072 ------------------------------------------------------------------- Cartesian Forces: Max 0.016128153 RMS 0.006048734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016501318 RMS 0.003046944 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.63D-02 DEPred=-3.60D-02 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 1.4270D+00 1.2009D+00 Trust test= 7.30D-01 RLast= 4.00D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01803 0.01818 0.01830 0.02008 0.02015 Eigenvalues --- 0.02116 0.02148 0.02199 0.02282 0.02386 Eigenvalues --- 0.04700 0.05595 0.06723 0.07740 0.08274 Eigenvalues --- 0.08865 0.12062 0.12664 0.12974 0.13877 Eigenvalues --- 0.15999 0.16000 0.16001 0.16011 0.17746 Eigenvalues --- 0.21999 0.22132 0.22545 0.23766 0.24438 Eigenvalues --- 0.24771 0.33650 0.33667 0.33684 0.33691 Eigenvalues --- 0.37113 0.37227 0.37230 0.38060 0.39503 Eigenvalues --- 0.39804 0.40324 0.40860 0.42390 0.47498 Eigenvalues --- 0.48432 0.49188 0.52463 0.55646 0.71519 Eigenvalues --- 1.15821 RFO step: Lambda=-2.33285250D-03 EMin= 1.80314304D-02 Quartic linear search produced a step of -0.08748. Iteration 1 RMS(Cart)= 0.01599150 RMS(Int)= 0.00027274 Iteration 2 RMS(Cart)= 0.00030018 RMS(Int)= 0.00006680 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64819 -0.00636 0.00160 -0.01442 -0.01283 2.63536 R2 2.63905 0.00261 -0.00029 0.00253 0.00221 2.64127 R3 2.05537 0.00036 0.00004 0.00051 0.00055 2.05591 R4 2.65792 0.00323 0.00022 0.00263 0.00287 2.66079 R5 2.05857 -0.00046 0.00018 -0.00234 -0.00217 2.05640 R6 2.62195 0.01275 0.00035 0.02788 0.02828 2.65023 R7 2.81935 0.00165 0.00340 0.00463 0.00806 2.82741 R8 2.66133 0.00133 0.00040 -0.00180 -0.00139 2.65994 R9 2.81561 0.00861 0.00255 0.01889 0.02145 2.83706 R10 2.64614 -0.00535 0.00158 -0.01286 -0.01129 2.63485 R11 2.06235 -0.00090 0.00024 -0.00357 -0.00334 2.05902 R12 2.05482 0.00029 0.00004 0.00028 0.00032 2.05514 R13 3.38892 0.00877 0.00027 0.01488 0.01516 3.40408 R14 2.09688 -0.00025 0.00229 -0.00026 0.00203 2.09891 R15 2.10937 0.00095 0.00234 0.00239 0.00473 2.11410 R16 2.69645 0.00085 0.00233 0.00090 0.00320 2.69965 R17 2.09498 0.00217 0.00075 0.00589 0.00663 2.10162 R18 2.10064 0.00121 0.00050 0.00365 0.00415 2.10479 R19 3.14046 0.00104 -0.00032 0.00595 0.00558 3.14604 R20 2.79796 -0.01650 -0.02685 0.00195 -0.02490 2.77306 A1 2.08821 0.00185 -0.00033 0.00400 0.00366 2.09187 A2 2.08675 -0.00014 0.00053 0.00242 0.00295 2.08970 A3 2.10823 -0.00171 -0.00019 -0.00643 -0.00662 2.10161 A4 2.10713 0.00008 0.00024 0.00073 0.00100 2.10813 A5 2.07128 0.00120 0.00005 0.00762 0.00765 2.07893 A6 2.10466 -0.00128 -0.00030 -0.00826 -0.00858 2.09607 A7 2.08941 -0.00223 0.00030 -0.00590 -0.00565 2.08377 A8 2.03417 0.00314 -0.00061 0.00683 0.00607 2.04024 A9 2.15913 -0.00089 0.00024 -0.00020 0.00001 2.15914 A10 2.08600 -0.00179 -0.00059 -0.00285 -0.00347 2.08252 A11 2.19209 -0.00268 0.00184 -0.00969 -0.00790 2.18419 A12 2.00377 0.00449 -0.00125 0.01360 0.01221 2.01599 A13 2.10993 0.00008 0.00059 -0.00002 0.00060 2.11053 A14 2.10564 -0.00163 -0.00052 -0.00980 -0.01033 2.09531 A15 2.06760 0.00155 -0.00007 0.00983 0.00974 2.07734 A16 2.08528 0.00201 -0.00022 0.00422 0.00398 2.08927 A17 2.10965 -0.00185 -0.00024 -0.00679 -0.00703 2.10262 A18 2.08824 -0.00016 0.00046 0.00260 0.00306 2.09130 A19 2.03153 0.00060 -0.00299 0.00457 0.00165 2.03318 A20 1.87894 0.00405 -0.00396 0.02717 0.02304 1.90198 A21 1.89152 0.00045 0.00196 0.00454 0.00640 1.89793 A22 1.95443 -0.00554 0.00481 -0.04194 -0.03703 1.91740 A23 1.86240 0.00031 0.00133 0.00344 0.00469 1.86708 A24 1.83410 0.00017 -0.00095 0.00281 0.00171 1.83581 A25 2.04382 0.00136 0.00050 0.00232 0.00281 2.04663 A26 1.95964 -0.00204 0.00113 -0.00850 -0.00742 1.95221 A27 1.92463 0.00060 -0.00132 0.00199 0.00065 1.92528 A28 1.81268 0.00165 0.00033 0.01873 0.01907 1.83174 A29 1.79391 -0.00105 0.00064 -0.00692 -0.00627 1.78764 A30 1.91877 -0.00046 -0.00140 -0.00751 -0.00893 1.90984 A31 1.81903 0.00087 0.00627 -0.00465 0.00150 1.82053 A32 1.88113 -0.00654 -0.00395 -0.02858 -0.03262 1.84850 A33 1.92009 0.00105 -0.00650 0.00814 0.00135 1.92144 A34 2.20503 0.00102 -0.00330 0.00246 -0.00094 2.20409 D1 -0.00977 0.00018 -0.00051 0.00881 0.00833 -0.00144 D2 -3.13461 0.00002 -0.00045 0.00268 0.00221 -3.13239 D3 3.12929 0.00014 -0.00022 0.00607 0.00587 3.13516 D4 0.00445 -0.00002 -0.00016 -0.00006 -0.00024 0.00421 D5 -0.01001 -0.00005 0.00007 -0.00101 -0.00095 -0.01096 D6 3.13714 -0.00015 0.00048 -0.00620 -0.00572 3.13141 D7 3.13416 -0.00002 -0.00023 0.00174 0.00151 3.13567 D8 -0.00188 -0.00012 0.00019 -0.00344 -0.00326 -0.00515 D9 0.02933 -0.00025 0.00054 -0.00966 -0.00910 0.02023 D10 3.13901 0.00025 -0.00117 0.01502 0.01383 -3.13034 D11 -3.12934 -0.00006 0.00049 -0.00326 -0.00277 -3.13211 D12 -0.01966 0.00044 -0.00122 0.02142 0.02017 0.00051 D13 -0.02860 0.00009 -0.00009 0.00239 0.00227 -0.02633 D14 3.05461 0.00074 -0.00034 0.02607 0.02554 3.08015 D15 -3.13587 -0.00053 0.00177 -0.02427 -0.02243 3.12489 D16 -0.05266 0.00013 0.00153 -0.00060 0.00085 -0.05182 D17 2.92856 0.00057 0.00446 -0.01603 -0.01155 2.91700 D18 -1.14469 -0.00301 0.00544 -0.04608 -0.04083 -1.18552 D19 0.83059 -0.00058 0.00328 -0.02708 -0.02378 0.80681 D20 -0.24635 0.00107 0.00268 0.00963 0.01236 -0.23399 D21 1.96358 -0.00251 0.00365 -0.02041 -0.01691 1.94667 D22 -2.34432 -0.00008 0.00150 -0.00141 0.00013 -2.34419 D23 0.00898 0.00013 -0.00035 0.00562 0.00528 0.01426 D24 -3.13637 0.00021 -0.00043 0.00865 0.00822 -3.12814 D25 -3.08032 -0.00025 -0.00024 -0.01489 -0.01521 -3.09553 D26 0.05752 -0.00017 -0.00031 -0.01186 -0.01226 0.04526 D27 0.06815 -0.00058 -0.00123 -0.02075 -0.02198 0.04617 D28 2.16307 0.00102 0.00058 -0.00052 0.00003 2.16310 D29 -1.97391 -0.00058 -0.00139 -0.01476 -0.01615 -1.99006 D30 -3.12941 -0.00013 -0.00144 0.00150 0.00007 -3.12934 D31 -1.03449 0.00148 0.00036 0.02173 0.02207 -1.01241 D32 1.11171 -0.00012 -0.00161 0.00749 0.00590 1.11761 D33 0.01051 -0.00015 0.00037 -0.00631 -0.00598 0.00454 D34 -3.13656 -0.00006 -0.00005 -0.00122 -0.00127 -3.13783 D35 -3.12741 -0.00022 0.00044 -0.00923 -0.00885 -3.13626 D36 0.00871 -0.00012 0.00002 -0.00414 -0.00414 0.00456 D37 0.45182 -0.00056 -0.00455 0.00096 -0.00353 0.44829 D38 -1.58803 0.00074 0.00178 0.00671 0.00844 -1.57959 D39 -1.72000 -0.00182 -0.00069 -0.00378 -0.00452 -1.72452 D40 2.52333 -0.00052 0.00564 0.00197 0.00745 2.53078 D41 2.56533 0.00065 -0.00299 0.01241 0.00946 2.57479 D42 0.52547 0.00195 0.00334 0.01816 0.02144 0.54691 D43 0.26568 0.00060 -0.00398 0.03447 0.03053 0.29620 D44 -1.90544 0.00106 -0.00606 0.02921 0.02308 -1.88236 D45 2.37777 0.00136 -0.00489 0.03322 0.02835 2.40611 D46 -0.49032 -0.00004 0.00571 -0.02377 -0.01813 -0.50845 D47 1.52230 -0.00667 0.00120 -0.05557 -0.05438 1.46792 Item Value Threshold Converged? Maximum Force 0.016501 0.000450 NO RMS Force 0.003047 0.000300 NO Maximum Displacement 0.080854 0.001800 NO RMS Displacement 0.015909 0.001200 NO Predicted change in Energy=-1.480701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.318031 -1.049154 0.064985 2 6 0 -3.923971 -1.031900 0.031362 3 6 0 -3.218730 0.186494 0.004936 4 6 0 -3.930389 1.394522 0.037352 5 6 0 -5.337421 1.365125 0.063402 6 6 0 -6.028742 0.154324 0.074433 7 1 0 -5.845655 -2.000489 0.078985 8 1 0 -3.383007 -1.975982 0.015598 9 6 0 -1.725682 0.103406 -0.045299 10 6 0 -3.311204 2.761173 0.090296 11 1 0 -5.902522 2.296628 0.076019 12 1 0 -7.116149 0.152521 0.091043 13 16 0 -0.848820 1.627298 -0.437424 14 8 0 -1.885099 2.835488 0.050432 15 8 0 -0.706011 1.644896 -1.897794 16 1 0 -1.354318 -0.308687 0.916942 17 1 0 -1.433396 -0.649969 -0.818969 18 1 0 -3.655613 3.404490 -0.748963 19 1 0 -3.549994 3.256537 1.058881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394572 0.000000 3 C 2.436698 1.408029 0.000000 4 C 2.810315 2.426438 1.402442 0.000000 5 C 2.414358 2.782911 2.425169 1.407581 0.000000 6 C 1.397698 2.416411 2.811055 2.437735 1.394304 7 H 1.087943 2.152510 3.418934 3.898215 3.403807 8 H 2.146105 1.088201 2.168733 3.414733 3.871049 9 C 3.774325 2.475333 1.496201 2.556275 3.827324 10 C 4.306575 3.842702 2.577754 1.501309 2.460738 11 H 3.396470 3.872435 3.414742 2.169009 1.089585 12 H 2.162853 3.405351 3.898518 3.419724 2.152915 13 S 5.233513 4.092389 2.808571 3.126605 4.524058 14 O 5.184175 4.371961 2.966110 2.501951 3.752421 15 O 5.690442 4.608920 3.472906 3.768831 5.037312 16 H 4.121303 2.812544 2.133773 3.211034 4.404008 17 H 4.003887 2.659304 2.136798 3.338892 4.481137 18 H 4.822975 4.512480 3.333876 2.175721 2.765398 19 H 4.759492 4.425646 3.262775 2.157619 2.786273 6 7 8 9 10 6 C 0.000000 7 H 2.162582 0.000000 8 H 3.397290 2.463586 0.000000 9 C 4.305026 4.627742 2.659753 0.000000 10 C 3.765757 5.394163 4.738288 3.097740 0.000000 11 H 2.146020 4.297494 4.960525 4.719209 2.632667 12 H 1.087535 2.499951 4.297973 5.392414 4.613314 13 S 5.409550 6.196440 4.428426 1.801360 2.761792 14 O 4.935482 6.250879 5.039363 2.738402 1.428596 15 O 5.868811 6.603970 4.892661 2.616803 3.462023 16 H 4.772257 4.872009 2.776305 1.110693 3.733201 17 H 4.749974 4.700878 2.501158 1.118736 3.998601 18 H 4.107712 5.890295 5.441355 3.888050 1.112128 19 H 4.091094 5.819500 5.338125 3.806516 1.113806 11 12 13 14 15 11 H 0.000000 12 H 2.463800 0.000000 13 S 5.123624 6.460158 0.000000 14 O 4.053481 5.879101 1.664812 0.000000 15 O 5.596822 6.875501 1.467441 2.569697 0.000000 16 H 5.308575 5.838965 2.416170 3.304300 3.487051 17 H 5.427386 5.810833 2.381859 3.620539 2.638059 18 H 2.637527 4.822470 3.336698 2.024232 3.621620 19 H 2.724304 4.825876 3.491373 1.991514 4.407669 16 17 18 19 16 H 0.000000 17 H 1.770908 0.000000 18 H 4.675348 4.624044 0.000000 19 H 4.189506 4.823598 1.816960 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 2.980462 -0.926593 0.101280 2 6 0 1.717717 -1.466844 -0.140456 3 6 0 0.580346 -0.639424 -0.206087 4 6 0 0.727515 0.746502 -0.049902 5 6 0 2.005637 1.279949 0.201338 6 6 0 3.124875 0.452141 0.279596 7 1 0 3.846786 -1.582546 0.154472 8 1 0 1.617909 -2.542821 -0.268886 9 6 0 -0.732669 -1.312204 -0.455038 10 6 0 -0.380553 1.752274 -0.170465 11 1 0 2.131742 2.353660 0.337124 12 1 0 4.103482 0.883051 0.478034 13 16 0 -2.209575 -0.317021 -0.184377 14 8 0 -1.696503 1.250579 -0.410181 15 8 0 -2.584920 -0.527414 1.218560 16 1 0 -0.738205 -1.722694 -1.487078 17 1 0 -0.812412 -2.204156 0.215509 18 1 0 -0.473976 2.377006 0.744855 19 1 0 -0.210734 2.410704 -1.052619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1791367 0.7096798 0.5808686 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7050002680 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000763 -0.001785 -0.000851 Ang= -0.24 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) = -0.732892248780E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002186616 -0.001270184 -0.000152141 2 6 -0.002892452 -0.000526254 -0.001059901 3 6 0.005696100 0.001896473 -0.000170891 4 6 -0.000146696 0.000663377 0.001061709 5 6 -0.001192404 -0.001748821 -0.000240776 6 6 -0.000185489 0.002266100 -0.000006859 7 1 -0.000784703 -0.000241312 0.000107015 8 1 0.000863740 0.000023568 0.000051345 9 6 -0.010063026 -0.008013644 0.001300788 10 6 0.004798316 -0.000205915 -0.003151664 11 1 0.000487089 0.000622341 -0.000037025 12 1 -0.000549487 -0.000553130 0.000043311 13 16 0.005037305 0.008977842 -0.008280283 14 8 -0.002387829 -0.002939377 0.006580009 15 8 -0.001498507 -0.001362067 0.003744021 16 1 0.001235273 0.002568426 -0.000618664 17 1 0.000083049 0.000574293 0.001397334 18 1 -0.000631436 -0.001240304 -0.000067415 19 1 -0.000055458 0.000508588 -0.000499912 ------------------------------------------------------------------- Cartesian Forces: Max 0.010063026 RMS 0.003049132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006561419 RMS 0.001225950 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.83D-03 DEPred=-1.48D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 2.0197D+00 4.2351D-01 Trust test= 1.24D+00 RLast= 1.41D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01738 0.01818 0.01827 0.02012 0.02014 Eigenvalues --- 0.02119 0.02150 0.02185 0.02278 0.02286 Eigenvalues --- 0.04212 0.05440 0.06690 0.07723 0.08110 Eigenvalues --- 0.08872 0.11970 0.12598 0.13000 0.13479 Eigenvalues --- 0.15760 0.16000 0.16002 0.16013 0.17582 Eigenvalues --- 0.21999 0.22124 0.22575 0.23242 0.24279 Eigenvalues --- 0.24721 0.33647 0.33654 0.33685 0.33733 Eigenvalues --- 0.36967 0.37228 0.37238 0.37944 0.39543 Eigenvalues --- 0.39808 0.40554 0.42244 0.43653 0.46707 Eigenvalues --- 0.48431 0.49283 0.51107 0.57148 0.70692 Eigenvalues --- 1.15759 RFO step: Lambda=-1.12299696D-03 EMin= 1.73813801D-02 Quartic linear search produced a step of 0.37198. Iteration 1 RMS(Cart)= 0.01690838 RMS(Int)= 0.00037959 Iteration 2 RMS(Cart)= 0.00034885 RMS(Int)= 0.00012205 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63536 -0.00068 -0.00477 -0.00133 -0.00610 2.62925 R2 2.64127 0.00140 0.00082 0.00459 0.00539 2.64666 R3 2.05591 0.00059 0.00020 0.00206 0.00226 2.05818 R4 2.66079 0.00136 0.00107 0.00436 0.00544 2.66623 R5 2.05640 0.00041 -0.00081 0.00147 0.00067 2.05707 R6 2.65023 -0.00118 0.01052 -0.00793 0.00270 2.65293 R7 2.82741 -0.00462 0.00300 -0.01715 -0.01405 2.81336 R8 2.65994 0.00073 -0.00052 0.00231 0.00179 2.66173 R9 2.83706 -0.00073 0.00798 -0.00647 0.00151 2.83858 R10 2.63485 -0.00044 -0.00420 -0.00097 -0.00519 2.62967 R11 2.05902 0.00028 -0.00124 0.00102 -0.00022 2.05880 R12 2.05514 0.00055 0.00012 0.00190 0.00202 2.05716 R13 3.40408 0.00656 0.00564 0.01642 0.02207 3.42615 R14 2.09891 -0.00108 0.00075 -0.00533 -0.00457 2.09433 R15 2.11410 -0.00133 0.00176 -0.00629 -0.00453 2.10957 R16 2.69965 -0.00311 0.00119 -0.01163 -0.01054 2.68912 R17 2.10162 -0.00047 0.00247 -0.00194 0.00053 2.10215 R18 2.10479 -0.00020 0.00154 -0.00039 0.00115 2.10594 R19 3.14604 -0.00131 0.00207 0.00482 0.00678 3.15282 R20 2.77306 -0.00389 -0.00926 -0.00603 -0.01529 2.75777 A1 2.09187 -0.00029 0.00136 -0.00143 -0.00007 2.09179 A2 2.08970 0.00073 0.00110 0.00500 0.00610 2.09579 A3 2.10161 -0.00044 -0.00246 -0.00357 -0.00603 2.09558 A4 2.10813 0.00041 0.00037 0.00234 0.00274 2.11087 A5 2.07893 0.00058 0.00285 0.00450 0.00732 2.08625 A6 2.09607 -0.00098 -0.00319 -0.00680 -0.01002 2.08605 A7 2.08377 -0.00029 -0.00210 -0.00211 -0.00431 2.07945 A8 2.04024 0.00024 0.00226 0.00101 0.00307 2.04331 A9 2.15914 0.00005 0.00001 0.00128 0.00109 2.16023 A10 2.08252 0.00015 -0.00129 0.00233 0.00105 2.08357 A11 2.18419 -0.00066 -0.00294 -0.00602 -0.00918 2.17501 A12 2.01599 0.00051 0.00454 0.00407 0.00856 2.02454 A13 2.11053 0.00032 0.00022 0.00086 0.00109 2.11162 A14 2.09531 -0.00092 -0.00384 -0.00580 -0.00964 2.08567 A15 2.07734 0.00060 0.00362 0.00493 0.00855 2.08589 A16 2.08927 -0.00029 0.00148 -0.00191 -0.00045 2.08881 A17 2.10262 -0.00042 -0.00262 -0.00316 -0.00577 2.09685 A18 2.09130 0.00071 0.00114 0.00507 0.00622 2.09752 A19 2.03318 0.00046 0.00061 0.00517 0.00577 2.03895 A20 1.90198 0.00172 0.00857 0.01890 0.02739 1.92937 A21 1.89793 -0.00015 0.00238 -0.00148 0.00089 1.89882 A22 1.91740 -0.00220 -0.01377 -0.02695 -0.04062 1.87678 A23 1.86708 -0.00010 0.00174 -0.00004 0.00160 1.86868 A24 1.83581 0.00024 0.00064 0.00422 0.00453 1.84033 A25 2.04663 0.00187 0.00105 0.00402 0.00471 2.05134 A26 1.95221 -0.00121 -0.00276 -0.01019 -0.01288 1.93933 A27 1.92528 -0.00042 0.00024 0.00149 0.00174 1.92702 A28 1.83174 0.00014 0.00709 0.00756 0.01477 1.84651 A29 1.78764 -0.00055 -0.00233 -0.00175 -0.00394 1.78369 A30 1.90984 0.00021 -0.00332 -0.00036 -0.00374 1.90610 A31 1.82053 -0.00196 0.00056 -0.02086 -0.02066 1.79987 A32 1.84850 -0.00137 -0.01214 0.00438 -0.00765 1.84086 A33 1.92144 0.00137 0.00050 0.02401 0.02439 1.94583 A34 2.20409 -0.00030 -0.00035 -0.00338 -0.00441 2.19968 D1 -0.00144 0.00006 0.00310 0.00547 0.00859 0.00715 D2 -3.13239 0.00002 0.00082 0.00215 0.00294 -3.12945 D3 3.13516 0.00007 0.00218 0.00536 0.00756 -3.14046 D4 0.00421 0.00004 -0.00009 0.00203 0.00191 0.00611 D5 -0.01096 -0.00001 -0.00035 0.00040 0.00004 -0.01091 D6 3.13141 0.00001 -0.00213 -0.00109 -0.00322 3.12820 D7 3.13567 -0.00003 0.00056 0.00049 0.00104 3.13670 D8 -0.00515 -0.00001 -0.00121 -0.00100 -0.00222 -0.00737 D9 0.02023 -0.00005 -0.00338 -0.00670 -0.01006 0.01017 D10 -3.13034 0.00016 0.00515 0.01402 0.01911 -3.11123 D11 -3.13211 -0.00001 -0.00103 -0.00328 -0.00430 -3.13641 D12 0.00051 0.00021 0.00750 0.01744 0.02487 0.02537 D13 -0.02633 0.00000 0.00084 0.00210 0.00289 -0.02344 D14 3.08015 0.00001 0.00950 0.01610 0.02536 3.10551 D15 3.12489 -0.00023 -0.00834 -0.02011 -0.02836 3.09653 D16 -0.05182 -0.00022 0.00031 -0.00611 -0.00589 -0.05770 D17 2.91700 -0.00033 -0.00430 -0.02391 -0.02829 2.88872 D18 -1.18552 -0.00151 -0.01519 -0.04043 -0.05581 -1.24133 D19 0.80681 -0.00040 -0.00885 -0.02629 -0.03513 0.77167 D20 -0.23399 -0.00011 0.00460 -0.00222 0.00233 -0.23166 D21 1.94667 -0.00128 -0.00629 -0.01875 -0.02519 1.92148 D22 -2.34419 -0.00018 0.00005 -0.00461 -0.00452 -2.34871 D23 0.01426 0.00005 0.00196 0.00375 0.00574 0.02000 D24 -3.12814 0.00001 0.00306 0.00263 0.00572 -3.12242 D25 -3.09553 0.00007 -0.00566 -0.00874 -0.01449 -3.11002 D26 0.04526 0.00003 -0.00456 -0.00987 -0.01452 0.03074 D27 0.04617 -0.00007 -0.00818 -0.01797 -0.02608 0.02009 D28 2.16310 0.00056 0.00001 -0.01310 -0.01312 2.14998 D29 -1.99006 -0.00029 -0.00601 -0.01952 -0.02542 -2.01548 D30 -3.12934 -0.00007 0.00003 -0.00447 -0.00442 -3.13376 D31 -1.01241 0.00056 0.00821 0.00041 0.00855 -1.00386 D32 1.11761 -0.00029 0.00219 -0.00601 -0.00375 1.11386 D33 0.00454 -0.00004 -0.00222 -0.00497 -0.00722 -0.00268 D34 -3.13783 -0.00005 -0.00047 -0.00350 -0.00396 3.14140 D35 -3.13626 0.00000 -0.00329 -0.00385 -0.00719 3.13974 D36 0.00456 -0.00001 -0.00154 -0.00238 -0.00393 0.00063 D37 0.44829 0.00071 -0.00131 0.02416 0.02273 0.47103 D38 -1.57959 0.00062 0.00314 0.00458 0.00764 -1.57194 D39 -1.72452 -0.00011 -0.00168 0.01734 0.01564 -1.70889 D40 2.53078 -0.00020 0.00277 -0.00224 0.00055 2.53133 D41 2.57479 0.00074 0.00352 0.02567 0.02904 2.60383 D42 0.54691 0.00065 0.00797 0.00609 0.01395 0.56086 D43 0.29620 0.00145 0.01136 0.05404 0.06553 0.36173 D44 -1.88236 0.00165 0.00859 0.05855 0.06717 -1.81520 D45 2.40611 0.00158 0.01054 0.05690 0.06749 2.47360 D46 -0.50845 -0.00088 -0.00674 -0.05087 -0.05730 -0.56575 D47 1.46792 -0.00285 -0.02023 -0.04599 -0.06637 1.40155 Item Value Threshold Converged? Maximum Force 0.006561 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.068384 0.001800 NO RMS Displacement 0.016913 0.001200 NO Predicted change in Energy=-7.139755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.318589 -1.050432 0.057884 2 6 0 -3.927590 -1.033271 0.032197 3 6 0 -3.217092 0.185664 0.025208 4 6 0 -3.931600 1.393687 0.057044 5 6 0 -5.339776 1.363598 0.066433 6 6 0 -6.030563 0.155605 0.068496 7 1 0 -5.852788 -1.999548 0.064036 8 1 0 -3.379637 -1.973650 0.012556 9 6 0 -1.732130 0.104008 -0.042966 10 6 0 -3.301855 2.756790 0.098340 11 1 0 -5.896363 2.300141 0.072952 12 1 0 -7.119111 0.147696 0.075973 13 16 0 -0.846940 1.631198 -0.456782 14 8 0 -1.880615 2.825626 0.080267 15 8 0 -0.735969 1.634802 -1.911900 16 1 0 -1.318965 -0.272499 0.914013 17 1 0 -1.448566 -0.656892 -0.809016 18 1 0 -3.646256 3.383331 -0.753885 19 1 0 -3.550348 3.270868 1.055366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391342 0.000000 3 C 2.438297 1.410908 0.000000 4 C 2.810241 2.427089 1.403872 0.000000 5 C 2.414137 2.782161 2.427966 1.408529 0.000000 6 C 1.400551 2.416038 2.813964 2.436929 1.391559 7 H 1.089141 2.154319 3.423968 3.899366 3.402049 8 H 2.148004 1.088554 2.165460 3.412565 3.870693 9 C 3.769031 2.473682 1.488767 2.551656 3.822780 10 C 4.308572 3.841938 2.573562 1.502110 2.468831 11 H 3.400057 3.871610 3.413472 2.163840 1.089470 12 H 2.162803 3.403293 3.902534 3.422437 2.155120 13 S 5.239433 4.102304 2.817712 3.136169 4.531108 14 O 5.181118 4.368467 2.959493 2.501505 3.755465 15 O 5.664886 4.591794 3.465308 3.761241 5.018207 16 H 4.163547 2.856799 2.145407 3.215033 4.422910 17 H 3.985407 2.644780 2.129206 3.334726 4.471053 18 H 4.807694 4.494825 3.319073 2.167420 2.760481 19 H 4.774440 4.440135 3.269673 2.160048 2.796019 6 7 8 9 10 6 C 0.000000 7 H 2.162478 0.000000 8 H 3.400627 2.473822 0.000000 9 C 4.300188 4.627766 2.652174 0.000000 10 C 3.770000 5.397332 4.731857 3.085654 0.000000 11 H 2.148736 4.299919 4.960126 4.709276 2.634510 12 H 1.088603 2.492865 4.299744 5.388472 4.623777 13 S 5.415093 6.205810 4.430548 1.813040 2.757123 14 O 4.934695 6.249858 5.028389 2.728450 1.423021 15 O 5.843177 6.579868 4.869645 2.613156 3.447273 16 H 4.805968 4.925516 2.820090 1.108274 3.711303 17 H 4.735491 4.686376 2.477472 1.116338 3.988885 18 H 4.096272 5.874791 5.418096 3.863062 1.112409 19 H 4.102468 5.836201 5.349912 3.813299 1.114416 11 12 13 14 15 11 H 0.000000 12 H 2.475509 0.000000 13 S 5.121013 6.467205 0.000000 14 O 4.049990 5.883296 1.668401 0.000000 15 O 5.568840 6.848914 1.459348 2.587857 0.000000 16 H 5.317747 5.875421 2.392896 3.257140 3.458825 17 H 5.413392 5.795313 2.391940 3.620141 2.641214 18 H 2.630578 4.818581 3.315783 2.030846 3.587217 19 H 2.722359 4.842467 3.504785 1.984205 4.404782 16 17 18 19 16 H 0.000000 17 H 1.770137 0.000000 18 H 4.643626 4.599597 0.000000 19 H 4.189809 4.829152 1.815278 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 2.978179 -0.927700 0.102592 2 6 0 1.719750 -1.464580 -0.150287 3 6 0 0.580396 -0.636276 -0.230576 4 6 0 0.729555 0.749644 -0.063743 5 6 0 2.006019 1.279531 0.207943 6 6 0 3.122389 0.452799 0.289598 7 1 0 3.848388 -1.580080 0.160600 8 1 0 1.611882 -2.539549 -0.283534 9 6 0 -0.728641 -1.305460 -0.465189 10 6 0 -0.388727 1.747036 -0.168563 11 1 0 2.121045 2.352804 0.355589 12 1 0 4.102846 0.876415 0.500098 13 16 0 -2.218314 -0.315568 -0.168367 14 8 0 -1.694264 1.246197 -0.432611 15 8 0 -2.558757 -0.535189 1.233618 16 1 0 -0.786784 -1.693641 -1.501628 17 1 0 -0.796092 -2.204470 0.193173 18 1 0 -0.477802 2.348592 0.762914 19 1 0 -0.219807 2.430984 -1.032048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1750901 0.7097592 0.5821808 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8026475380 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001302 -0.000908 -0.000337 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742501602934E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339425 -0.000489018 0.000010044 2 6 0.000156959 0.000143447 0.000125620 3 6 -0.000008862 0.002944806 -0.001465807 4 6 0.002333070 -0.001747381 0.000344664 5 6 0.000349864 0.000330220 0.000425967 6 6 -0.000625468 -0.000023307 -0.000092141 7 1 -0.000091823 0.000101883 -0.000009911 8 1 0.000198374 -0.000294332 -0.000001637 9 6 -0.002435200 -0.004341274 0.001787094 10 6 -0.000102715 0.000076270 -0.002427648 11 1 -0.000301542 0.000312292 0.000059840 12 1 0.000058410 -0.000095888 0.000038790 13 16 -0.000065989 0.006173541 -0.001827679 14 8 0.001793985 -0.003437278 0.004741266 15 8 -0.000707421 0.000169122 -0.002581885 16 1 -0.000793429 0.000345361 0.000749482 17 1 0.000580573 0.000200640 0.000729555 18 1 0.000222097 -0.000705698 -0.000175072 19 1 -0.000221457 0.000336593 -0.000430543 ------------------------------------------------------------------- Cartesian Forces: Max 0.006173541 RMS 0.001590582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004101735 RMS 0.000770714 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -9.61D-04 DEPred=-7.14D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 2.0197D+00 5.9713D-01 Trust test= 1.35D+00 RLast= 1.99D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01188 0.01818 0.01901 0.01980 0.02026 Eigenvalues --- 0.02067 0.02124 0.02153 0.02213 0.02290 Eigenvalues --- 0.03409 0.05375 0.06709 0.07757 0.08170 Eigenvalues --- 0.09323 0.12125 0.12630 0.13037 0.14608 Eigenvalues --- 0.15867 0.16000 0.16003 0.16047 0.17643 Eigenvalues --- 0.21909 0.22000 0.22576 0.24110 0.24343 Eigenvalues --- 0.24927 0.33650 0.33684 0.33706 0.33743 Eigenvalues --- 0.37051 0.37229 0.37245 0.38105 0.39799 Eigenvalues --- 0.40086 0.40619 0.42533 0.43632 0.47529 Eigenvalues --- 0.48450 0.50910 0.51499 0.59869 0.70584 Eigenvalues --- 1.15208 RFO step: Lambda=-5.27756644D-04 EMin= 1.18831750D-02 Quartic linear search produced a step of 0.58536. Iteration 1 RMS(Cart)= 0.01706867 RMS(Int)= 0.00048791 Iteration 2 RMS(Cart)= 0.00046120 RMS(Int)= 0.00024098 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00024098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62925 0.00052 -0.00357 -0.00105 -0.00460 2.62466 R2 2.64666 0.00013 0.00316 0.00102 0.00421 2.65087 R3 2.05818 -0.00004 0.00132 -0.00050 0.00083 2.05901 R4 2.66623 0.00047 0.00318 0.00283 0.00601 2.67224 R5 2.05707 0.00035 0.00039 0.00087 0.00126 2.05833 R6 2.65293 -0.00250 0.00158 -0.00028 0.00146 2.65439 R7 2.81336 -0.00117 -0.00822 0.00086 -0.00714 2.80622 R8 2.66173 0.00042 0.00105 0.00188 0.00291 2.66464 R9 2.83858 -0.00100 0.00089 0.00138 0.00225 2.84083 R10 2.62967 0.00042 -0.00304 -0.00111 -0.00414 2.62552 R11 2.05880 0.00042 -0.00013 0.00098 0.00085 2.05965 R12 2.05716 -0.00006 0.00118 -0.00057 0.00061 2.05777 R13 3.42615 0.00410 0.01292 0.00711 0.02009 3.44624 R14 2.09433 0.00023 -0.00268 0.00129 -0.00139 2.09295 R15 2.10957 -0.00049 -0.00265 -0.00064 -0.00330 2.10628 R16 2.68912 -0.00054 -0.00617 -0.00023 -0.00661 2.68251 R17 2.10215 -0.00033 0.00031 0.00041 0.00073 2.10287 R18 2.10594 -0.00017 0.00068 0.00033 0.00100 2.10694 R19 3.15282 -0.00276 0.00397 -0.00190 0.00185 3.15467 R20 2.75777 0.00252 -0.00895 0.00654 -0.00242 2.75535 A1 2.09179 -0.00032 -0.00004 0.00035 0.00034 2.09213 A2 2.09579 0.00029 0.00357 0.00102 0.00457 2.10036 A3 2.09558 0.00003 -0.00353 -0.00137 -0.00491 2.09068 A4 2.11087 0.00011 0.00160 0.00040 0.00199 2.11286 A5 2.08625 -0.00003 0.00428 0.00022 0.00450 2.09075 A6 2.08605 -0.00008 -0.00587 -0.00061 -0.00648 2.07957 A7 2.07945 0.00013 -0.00253 -0.00146 -0.00406 2.07539 A8 2.04331 -0.00027 0.00180 0.00064 0.00245 2.04577 A9 2.16023 0.00014 0.00064 0.00091 0.00131 2.16153 A10 2.08357 0.00036 0.00061 0.00098 0.00167 2.08524 A11 2.17501 0.00047 -0.00538 -0.00061 -0.00644 2.16856 A12 2.02454 -0.00083 0.00501 -0.00038 0.00484 2.02938 A13 2.11162 0.00006 0.00064 -0.00035 0.00024 2.11185 A14 2.08567 0.00007 -0.00564 0.00040 -0.00521 2.08046 A15 2.08589 -0.00013 0.00501 -0.00006 0.00498 2.09087 A16 2.08881 -0.00035 -0.00026 0.00007 -0.00019 2.08862 A17 2.09685 0.00007 -0.00338 -0.00103 -0.00441 2.09244 A18 2.09752 0.00027 0.00364 0.00096 0.00460 2.10212 A19 2.03895 -0.00101 0.00338 -0.00514 -0.00198 2.03697 A20 1.92937 0.00007 0.01603 0.00273 0.01867 1.94804 A21 1.89882 0.00033 0.00052 0.00335 0.00394 1.90276 A22 1.87678 0.00065 -0.02378 -0.00090 -0.02449 1.85230 A23 1.86868 0.00006 0.00093 -0.00109 -0.00018 1.86850 A24 1.84033 -0.00001 0.00265 0.00157 0.00390 1.84424 A25 2.05134 0.00050 0.00276 -0.00274 -0.00094 2.05041 A26 1.93933 -0.00002 -0.00754 -0.00072 -0.00804 1.93129 A27 1.92702 -0.00039 0.00102 0.00018 0.00137 1.92839 A28 1.84651 -0.00015 0.00865 0.00540 0.01437 1.86089 A29 1.78369 -0.00003 -0.00231 -0.00102 -0.00303 1.78067 A30 1.90610 0.00009 -0.00219 -0.00097 -0.00325 1.90285 A31 1.79987 -0.00038 -0.01209 -0.00505 -0.01807 1.78180 A32 1.84086 0.00040 -0.00448 0.00019 -0.00410 1.83676 A33 1.94583 0.00034 0.01428 0.00427 0.01858 1.96441 A34 2.19968 -0.00055 -0.00258 -0.00749 -0.01161 2.18807 D1 0.00715 -0.00005 0.00503 -0.00167 0.00336 0.01052 D2 -3.12945 -0.00005 0.00172 -0.00151 0.00018 -3.12927 D3 -3.14046 -0.00001 0.00443 -0.00077 0.00366 -3.13680 D4 0.00611 -0.00001 0.00112 -0.00062 0.00048 0.00659 D5 -0.01091 0.00001 0.00002 -0.00071 -0.00069 -0.01160 D6 3.12820 0.00007 -0.00188 0.00204 0.00016 3.12835 D7 3.13670 -0.00003 0.00061 -0.00161 -0.00102 3.13569 D8 -0.00737 0.00003 -0.00130 0.00113 -0.00017 -0.00754 D9 0.01017 0.00004 -0.00589 0.00254 -0.00331 0.00686 D10 -3.11123 -0.00009 0.01119 -0.00224 0.00891 -3.10232 D11 -3.13641 0.00004 -0.00252 0.00239 -0.00012 -3.13652 D12 0.02537 -0.00009 0.01456 -0.00239 0.01211 0.03748 D13 -0.02344 0.00002 0.00169 -0.00106 0.00058 -0.02286 D14 3.10551 -0.00014 0.01485 -0.00232 0.01235 3.11786 D15 3.09653 0.00016 -0.01660 0.00405 -0.01250 3.08403 D16 -0.05770 0.00000 -0.00345 0.00279 -0.00073 -0.05843 D17 2.88872 -0.00020 -0.01656 0.00134 -0.01529 2.87343 D18 -1.24133 -0.00004 -0.03267 -0.00157 -0.03447 -1.27579 D19 0.77167 0.00017 -0.02057 0.00375 -0.01680 0.75488 D20 -0.23166 -0.00033 0.00136 -0.00365 -0.00234 -0.23400 D21 1.92148 -0.00018 -0.01475 -0.00656 -0.02152 1.89996 D22 -2.34871 0.00004 -0.00265 -0.00124 -0.00385 -2.35256 D23 0.02000 -0.00007 0.00336 -0.00128 0.00211 0.02211 D24 -3.12242 -0.00008 0.00335 -0.00172 0.00167 -3.12076 D25 -3.11002 0.00007 -0.00848 -0.00012 -0.00866 -3.11868 D26 0.03074 0.00006 -0.00850 -0.00056 -0.00910 0.02164 D27 0.02009 -0.00013 -0.01527 -0.02466 -0.03987 -0.01978 D28 2.14998 0.00004 -0.00768 -0.02001 -0.02778 2.12220 D29 -2.01548 -0.00012 -0.01488 -0.02160 -0.03631 -2.05179 D30 -3.13376 -0.00028 -0.00258 -0.02588 -0.02846 3.12097 D31 -1.00386 -0.00011 0.00500 -0.02122 -0.01637 -1.02024 D32 1.11386 -0.00027 -0.00220 -0.02281 -0.02490 1.08896 D33 -0.00268 0.00007 -0.00423 0.00219 -0.00204 -0.00472 D34 3.14140 0.00001 -0.00232 -0.00055 -0.00287 3.13852 D35 3.13974 0.00007 -0.00421 0.00263 -0.00158 3.13816 D36 0.00063 0.00001 -0.00230 -0.00011 -0.00242 -0.00179 D37 0.47103 0.00114 0.01331 0.02172 0.03484 0.50586 D38 -1.57194 0.00076 0.00448 0.01906 0.02352 -1.54843 D39 -1.70889 0.00125 0.00915 0.02260 0.03164 -1.67725 D40 2.53133 0.00087 0.00032 0.01995 0.02032 2.55165 D41 2.60383 0.00093 0.01700 0.02174 0.03851 2.64235 D42 0.56086 0.00056 0.00817 0.01909 0.02719 0.58806 D43 0.36173 0.00144 0.03836 0.05106 0.08946 0.45120 D44 -1.81520 0.00123 0.03932 0.04946 0.08886 -1.72634 D45 2.47360 0.00120 0.03950 0.04898 0.08844 2.56204 D46 -0.56575 -0.00150 -0.03354 -0.04761 -0.08057 -0.64633 D47 1.40155 -0.00110 -0.03885 -0.04825 -0.08727 1.31428 Item Value Threshold Converged? Maximum Force 0.004102 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.088211 0.001800 NO RMS Displacement 0.017197 0.001200 NO Predicted change in Energy=-4.187999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.319511 -1.051036 0.053642 2 6 0 -3.930850 -1.035771 0.032367 3 6 0 -3.214561 0.183479 0.034319 4 6 0 -3.930424 1.391580 0.066700 5 6 0 -5.340197 1.362870 0.068329 6 6 0 -6.031389 0.157639 0.064730 7 1 0 -5.859577 -1.997348 0.056386 8 1 0 -3.379570 -1.974965 0.012133 9 6 0 -1.733777 0.101289 -0.041273 10 6 0 -3.292473 2.752352 0.101825 11 1 0 -5.891206 2.303236 0.073694 12 1 0 -7.120246 0.146053 0.068910 13 16 0 -0.848432 1.636813 -0.470353 14 8 0 -1.874362 2.810494 0.126946 15 8 0 -0.777807 1.644294 -1.926692 16 1 0 -1.295426 -0.250150 0.913181 17 1 0 -1.450733 -0.662728 -0.801854 18 1 0 -3.620674 3.362334 -0.769102 19 1 0 -3.563539 3.286284 1.042328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388908 0.000000 3 C 2.440331 1.414087 0.000000 4 C 2.810002 2.427594 1.404642 0.000000 5 C 2.414039 2.782270 2.431142 1.410066 0.000000 6 C 1.402779 2.416100 2.817111 2.436528 1.389367 7 H 1.089580 2.155272 3.428207 3.899561 3.400141 8 H 2.149125 1.089222 2.164855 3.411751 3.871480 9 C 3.767540 2.474966 1.484988 2.549857 3.822285 10 C 4.310101 3.842164 2.570942 1.503302 2.474865 11 H 3.402702 3.872166 3.414580 2.162367 1.089922 12 H 2.162383 3.401513 3.906018 3.424370 2.156205 13 S 5.243058 4.110564 2.822312 3.138032 4.532238 14 O 5.175504 4.362549 2.950580 2.498867 3.756469 15 O 5.640355 4.578465 3.452147 3.738512 4.987456 16 H 4.192074 2.887644 2.154880 3.217922 4.435739 17 H 3.981219 2.643117 2.127520 3.335182 4.470816 18 H 4.800082 4.481282 3.303867 2.162956 2.766931 19 H 4.782603 4.453661 3.281048 2.162489 2.793691 6 7 8 9 10 6 C 0.000000 7 H 2.161841 0.000000 8 H 3.403368 2.480503 0.000000 9 C 4.299289 4.629908 2.649966 0.000000 10 C 3.773006 5.399235 4.728970 3.078660 0.000000 11 H 2.150191 4.300735 4.961362 4.705955 2.637406 12 H 1.088927 2.486687 4.300535 5.387782 4.630953 13 S 5.416394 6.212581 4.436710 1.823672 2.746844 14 O 4.931773 6.245179 5.017912 2.718060 1.419524 15 O 5.811716 6.558853 4.860787 2.617164 3.415585 16 H 4.828613 4.961680 2.851408 1.107539 3.696149 17 H 4.733538 4.685691 2.470820 1.114594 3.983895 18 H 4.095961 5.866882 5.399557 3.837256 1.112793 19 H 4.102975 5.844711 5.364316 3.829676 1.114947 11 12 13 14 15 11 H 0.000000 12 H 2.482741 0.000000 13 S 5.115631 6.469067 0.000000 14 O 4.049096 5.884039 1.669379 0.000000 15 O 5.530154 6.815695 1.458069 2.603821 0.000000 16 H 5.324069 5.899008 2.382143 3.212612 3.452786 17 H 5.411223 5.792732 2.400115 3.620138 2.653383 18 H 2.643352 4.826358 3.279024 2.038881 3.517609 19 H 2.706043 4.843425 3.518632 1.979298 4.389934 16 17 18 19 16 H 0.000000 17 H 1.770787 0.000000 18 H 4.613773 4.572838 0.000000 19 H 4.203259 4.843517 1.813926 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 2.978127 -0.922541 0.102036 2 6 0 1.724535 -1.461559 -0.156873 3 6 0 0.579250 -0.636574 -0.242681 4 6 0 0.726308 0.749578 -0.069546 5 6 0 2.001147 1.282219 0.212172 6 6 0 3.117889 0.459825 0.295221 7 1 0 3.853509 -1.568592 0.161263 8 1 0 1.615715 -2.536462 -0.295242 9 6 0 -0.725468 -1.307655 -0.471925 10 6 0 -0.401881 1.738521 -0.164925 11 1 0 2.106804 2.356176 0.365089 12 1 0 4.098629 0.881219 0.510481 13 16 0 -2.223562 -0.317330 -0.154513 14 8 0 -1.691971 1.232763 -0.473025 15 8 0 -2.528585 -0.525130 1.256071 16 1 0 -0.816381 -1.678539 -1.511551 17 1 0 -0.787786 -2.211889 0.176763 18 1 0 -0.502819 2.311532 0.783641 19 1 0 -0.225686 2.451877 -1.003487 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1708755 0.7103727 0.5844094 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9004232227 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000850 -0.000845 -0.000933 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) = -0.748986239934E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001887519 0.000195382 0.000082367 2 6 0.002806445 0.001084111 0.000651459 3 6 -0.003810735 0.002751298 -0.001769289 4 6 0.003557706 -0.003030559 0.000137907 5 6 0.001851362 0.001816661 0.000714926 6 6 -0.000736286 -0.001589276 0.000006942 7 1 0.000325270 0.000131702 -0.000085978 8 1 -0.000277330 -0.000221172 -0.000053124 9 6 0.002398163 -0.001126588 0.001382668 10 6 -0.003753883 0.000212584 -0.002018451 11 1 -0.000512993 -0.000077548 0.000069132 12 1 0.000254460 0.000232106 -0.000026395 13 16 -0.002453622 0.002929465 -0.000201892 14 8 0.003960766 -0.003305925 0.003272502 15 8 -0.000816238 0.001116990 -0.003272288 16 1 -0.002241568 -0.000785904 0.001238543 17 1 0.000626726 -0.000019357 0.000470139 18 1 0.000921502 -0.000507901 -0.000139008 19 1 -0.000212225 0.000193930 -0.000460161 ------------------------------------------------------------------- Cartesian Forces: Max 0.003960766 RMS 0.001737463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003512022 RMS 0.000898552 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -6.48D-04 DEPred=-4.19D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 2.0197D+00 7.0091D-01 Trust test= 1.55D+00 RLast= 2.34D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00483 0.01818 0.01931 0.01959 0.02028 Eigenvalues --- 0.02063 0.02126 0.02155 0.02210 0.02299 Eigenvalues --- 0.03241 0.05377 0.06691 0.07771 0.08193 Eigenvalues --- 0.10059 0.12271 0.12681 0.13035 0.15090 Eigenvalues --- 0.16000 0.16001 0.16013 0.16470 0.17916 Eigenvalues --- 0.21653 0.21999 0.22579 0.24159 0.24647 Eigenvalues --- 0.26747 0.33651 0.33685 0.33718 0.33750 Eigenvalues --- 0.37133 0.37228 0.37242 0.38140 0.39803 Eigenvalues --- 0.40382 0.41170 0.42923 0.43723 0.48328 Eigenvalues --- 0.48521 0.51092 0.55205 0.63461 0.70360 Eigenvalues --- 1.12374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.80287509D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.27886 -1.27886 Iteration 1 RMS(Cart)= 0.03533688 RMS(Int)= 0.00221410 Iteration 2 RMS(Cart)= 0.00207639 RMS(Int)= 0.00103154 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00103151 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62466 0.00123 -0.00588 -0.00074 -0.00645 2.61820 R2 2.65087 -0.00069 0.00538 0.00086 0.00648 2.65735 R3 2.05901 -0.00028 0.00106 -0.00032 0.00075 2.05975 R4 2.67224 -0.00116 0.00768 -0.00091 0.00670 2.67894 R5 2.05833 0.00005 0.00161 -0.00024 0.00137 2.05971 R6 2.65439 -0.00351 0.00186 -0.00148 0.00086 2.65525 R7 2.80622 0.00029 -0.00913 0.00091 -0.00721 2.79901 R8 2.66464 -0.00054 0.00372 -0.00036 0.00320 2.66784 R9 2.84083 -0.00149 0.00288 0.00092 0.00360 2.84443 R10 2.62552 0.00106 -0.00530 -0.00036 -0.00559 2.61994 R11 2.05965 0.00019 0.00109 -0.00018 0.00091 2.06056 R12 2.05777 -0.00026 0.00078 -0.00030 0.00048 2.05825 R13 3.44624 0.00141 0.02570 0.00603 0.03206 3.47830 R14 2.09295 0.00043 -0.00178 -0.00009 -0.00187 2.09108 R15 2.10628 -0.00015 -0.00421 -0.00110 -0.00531 2.10097 R16 2.68251 0.00117 -0.00845 0.00209 -0.00731 2.67520 R17 2.10287 -0.00044 0.00093 -0.00038 0.00054 2.10342 R18 2.10694 -0.00024 0.00128 -0.00007 0.00121 2.10816 R19 3.15467 -0.00307 0.00236 -0.00307 -0.00159 3.15308 R20 2.75535 0.00323 -0.00309 0.00209 -0.00100 2.75435 A1 2.09213 -0.00046 0.00043 -0.00006 0.00053 2.09266 A2 2.10036 0.00001 0.00585 -0.00006 0.00571 2.10607 A3 2.09068 0.00046 -0.00628 0.00012 -0.00624 2.08444 A4 2.11286 -0.00009 0.00254 -0.00023 0.00215 2.11501 A5 2.09075 -0.00032 0.00575 0.00018 0.00601 2.09676 A6 2.07957 0.00041 -0.00829 0.00005 -0.00816 2.07142 A7 2.07539 0.00070 -0.00519 0.00049 -0.00485 2.07054 A8 2.04577 -0.00093 0.00314 -0.00122 0.00262 2.04839 A9 2.16153 0.00024 0.00167 0.00083 0.00179 2.16333 A10 2.08524 0.00042 0.00213 0.00037 0.00290 2.08814 A11 2.16856 0.00121 -0.00824 0.00101 -0.00921 2.15935 A12 2.02938 -0.00163 0.00619 -0.00139 0.00619 2.03557 A13 2.11185 -0.00007 0.00030 -0.00046 -0.00049 2.11137 A14 2.08046 0.00053 -0.00667 0.00055 -0.00595 2.07451 A15 2.09087 -0.00046 0.00637 -0.00010 0.00643 2.09730 A16 2.08862 -0.00049 -0.00025 -0.00010 -0.00028 2.08835 A17 2.09244 0.00048 -0.00564 0.00004 -0.00563 2.08681 A18 2.10212 0.00001 0.00588 0.00006 0.00590 2.10802 A19 2.03697 -0.00152 -0.00253 -0.00710 -0.01070 2.02627 A20 1.94804 -0.00112 0.02388 -0.00349 0.02012 1.96816 A21 1.90276 0.00036 0.00504 0.00360 0.00906 1.91181 A22 1.85230 0.00226 -0.03132 0.00491 -0.02586 1.82644 A23 1.86850 0.00026 -0.00023 0.00136 0.00142 1.86992 A24 1.84424 -0.00006 0.00499 0.00164 0.00613 1.85036 A25 2.05041 -0.00054 -0.00120 -0.00695 -0.01257 2.03783 A26 1.93129 0.00076 -0.01028 0.00143 -0.00795 1.92334 A27 1.92839 -0.00021 0.00175 0.00197 0.00488 1.93327 A28 1.86089 -0.00032 0.01838 0.00424 0.02408 1.88496 A29 1.78067 0.00025 -0.00387 -0.00056 -0.00308 1.77759 A30 1.90285 0.00004 -0.00415 0.00005 -0.00439 1.89846 A31 1.78180 0.00042 -0.02311 -0.00585 -0.03329 1.74851 A32 1.83676 0.00129 -0.00524 0.00117 -0.00349 1.83327 A33 1.96441 -0.00041 0.02377 0.00063 0.02490 1.98931 A34 2.18807 -0.00076 -0.01484 -0.01225 -0.03353 2.15455 D1 0.01052 -0.00009 0.00430 -0.00179 0.00252 0.01303 D2 -3.12927 -0.00005 0.00023 -0.00036 -0.00016 -3.12943 D3 -3.13680 -0.00007 0.00468 -0.00262 0.00207 -3.13474 D4 0.00659 -0.00003 0.00061 -0.00119 -0.00061 0.00598 D5 -0.01160 0.00004 -0.00088 0.00083 -0.00005 -0.01166 D6 3.12835 0.00004 0.00020 -0.00137 -0.00118 3.12718 D7 3.13569 0.00002 -0.00130 0.00166 0.00035 3.13604 D8 -0.00754 0.00002 -0.00022 -0.00054 -0.00077 -0.00832 D9 0.00686 0.00005 -0.00423 0.00162 -0.00257 0.00430 D10 -3.10232 -0.00016 0.01140 -0.00180 0.00952 -3.09280 D11 -3.13652 0.00001 -0.00015 0.00020 0.00008 -3.13644 D12 0.03748 -0.00020 0.01548 -0.00322 0.01217 0.04965 D13 -0.02286 0.00004 0.00074 -0.00052 0.00014 -0.02272 D14 3.11786 -0.00010 0.01579 0.00301 0.01863 3.13649 D15 3.08403 0.00024 -0.01599 0.00310 -0.01280 3.07123 D16 -0.05843 0.00010 -0.00094 0.00663 0.00569 -0.05274 D17 2.87343 -0.00012 -0.01955 0.00032 -0.01918 2.85425 D18 -1.27579 0.00083 -0.04408 -0.00149 -0.04607 -1.32186 D19 0.75488 0.00033 -0.02148 0.00070 -0.02063 0.73424 D20 -0.23400 -0.00036 -0.00299 -0.00327 -0.00626 -0.24026 D21 1.89996 0.00060 -0.02752 -0.00509 -0.03315 1.86681 D22 -2.35256 0.00010 -0.00492 -0.00290 -0.00771 -2.36027 D23 0.02211 -0.00011 0.00270 -0.00042 0.00234 0.02445 D24 -3.12076 -0.00008 0.00213 0.00073 0.00293 -3.11783 D25 -3.11868 0.00002 -0.01107 -0.00367 -0.01486 -3.13354 D26 0.02164 0.00005 -0.01164 -0.00252 -0.01427 0.00737 D27 -0.01978 -0.00024 -0.05099 -0.03748 -0.08830 -0.10808 D28 2.12220 -0.00046 -0.03553 -0.03587 -0.07197 2.05023 D29 -2.05179 -0.00005 -0.04644 -0.03356 -0.07951 -2.13130 D30 3.12097 -0.00038 -0.03640 -0.03405 -0.07032 3.05065 D31 -1.02024 -0.00060 -0.02094 -0.03244 -0.05400 -1.07423 D32 1.08896 -0.00019 -0.03185 -0.03012 -0.06154 1.02743 D33 -0.00472 0.00007 -0.00261 0.00027 -0.00235 -0.00707 D34 3.13852 0.00007 -0.00367 0.00248 -0.00120 3.13732 D35 3.13816 0.00005 -0.00202 -0.00089 -0.00293 3.13523 D36 -0.00179 0.00004 -0.00309 0.00132 -0.00179 -0.00357 D37 0.50586 0.00120 0.04455 0.02533 0.06917 0.57503 D38 -1.54843 0.00098 0.03008 0.02664 0.05678 -1.49165 D39 -1.67725 0.00191 0.04046 0.03095 0.07081 -1.60643 D40 2.55165 0.00169 0.02599 0.03226 0.05843 2.61007 D41 2.64235 0.00084 0.04925 0.02627 0.07483 2.71718 D42 0.58806 0.00062 0.03478 0.02758 0.06244 0.65050 D43 0.45120 0.00127 0.11441 0.06889 0.18257 0.63377 D44 -1.72634 0.00092 0.11364 0.06844 0.18226 -1.54408 D45 2.56204 0.00089 0.11310 0.06706 0.17951 2.74155 D46 -0.64633 -0.00165 -0.10304 -0.06084 -0.16189 -0.80822 D47 1.31428 -0.00010 -0.11161 -0.06238 -0.17440 1.13988 Item Value Threshold Converged? Maximum Force 0.003512 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.183145 0.001800 NO RMS Displacement 0.036058 0.001200 NO Predicted change in Energy=-6.054800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.319678 -1.051538 0.048497 2 6 0 -3.934332 -1.040068 0.031916 3 6 0 -3.210220 0.178614 0.044641 4 6 0 -3.926359 1.387001 0.079932 5 6 0 -5.337893 1.362524 0.073875 6 6 0 -6.030618 0.161632 0.062619 7 1 0 -5.867952 -1.993572 0.044951 8 1 0 -3.379574 -1.978007 0.009471 9 6 0 -1.733816 0.094197 -0.038908 10 6 0 -3.275214 2.743882 0.102940 11 1 0 -5.880717 2.308197 0.078857 12 1 0 -7.119690 0.146358 0.061967 13 16 0 -0.858123 1.649171 -0.489636 14 8 0 -1.865014 2.772165 0.223862 15 8 0 -0.872056 1.682334 -1.946731 16 1 0 -1.268444 -0.222997 0.913599 17 1 0 -1.447197 -0.672971 -0.790817 18 1 0 -3.553938 3.319428 -0.808107 19 1 0 -3.593918 3.320371 1.003289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385492 0.000000 3 C 2.441946 1.417633 0.000000 4 C 2.808700 2.427557 1.405097 0.000000 5 C 2.414264 2.782839 2.435055 1.411760 0.000000 6 C 1.406207 2.416494 2.820506 2.435105 1.386411 7 H 1.089975 2.155974 3.432481 3.898625 3.397820 8 H 2.150319 1.089950 2.163546 3.409870 3.872765 9 C 3.765468 2.476659 1.481174 2.548079 3.822400 10 C 4.311381 3.841583 2.566753 1.505206 2.482668 11 H 3.406393 3.873177 3.415823 2.160583 1.090404 12 H 2.162217 3.399267 3.909641 3.425913 2.157313 13 S 5.242984 4.119112 2.824952 3.131646 4.524163 14 O 5.156177 4.341894 2.927151 2.487677 3.751063 15 O 5.588947 4.550170 3.419612 3.677410 4.912110 16 H 4.224615 2.924368 2.164919 3.217391 4.447407 17 H 3.980436 2.645277 2.128717 3.338852 4.475316 18 H 4.791341 4.455956 3.272619 2.159070 2.791032 19 H 4.796192 4.480276 3.307094 2.168185 2.781802 6 7 8 9 10 6 C 0.000000 7 H 2.161406 0.000000 8 H 3.407186 2.488679 0.000000 9 C 4.298530 4.632158 2.646675 0.000000 10 C 3.776492 5.400844 4.723967 3.068690 0.000000 11 H 2.151854 4.301922 4.963072 4.702388 2.641789 12 H 1.089179 2.479202 4.301646 5.387071 4.639914 13 S 5.410403 6.217213 4.445587 1.840636 2.718798 14 O 4.918652 6.226377 4.990390 2.694027 1.415657 15 O 5.741148 6.514449 4.848966 2.627660 3.332147 16 H 4.852876 5.004494 2.890394 1.106550 3.672419 17 H 4.736314 4.688877 2.465291 1.111784 3.976849 18 H 4.106554 5.857502 5.362989 3.782410 1.113080 19 H 4.098780 5.858978 5.395037 3.867086 1.115589 11 12 13 14 15 11 H 0.000000 12 H 2.491764 0.000000 13 S 5.097445 6.462966 0.000000 14 O 4.045017 5.876452 1.668540 0.000000 15 O 5.438878 6.739957 1.457539 2.623961 0.000000 16 H 5.326988 5.924423 2.375383 3.130915 3.459609 17 H 5.412929 5.794456 2.414552 3.615676 2.685961 18 H 2.687600 4.851802 3.187255 2.053514 3.342010 19 H 2.666180 4.836477 3.536426 1.974119 4.335241 16 17 18 19 16 H 0.000000 17 H 1.771853 0.000000 18 H 4.553738 4.514189 0.000000 19 H 4.239260 4.875860 1.811837 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 2.977612 -0.906741 0.101609 2 6 0 1.732925 -1.454810 -0.162896 3 6 0 0.576673 -0.639800 -0.255229 4 6 0 0.714617 0.747194 -0.077692 5 6 0 1.984488 1.290950 0.213547 6 6 0 3.105479 0.479652 0.299049 7 1 0 3.862171 -1.540494 0.164505 8 1 0 1.627640 -2.530274 -0.305312 9 6 0 -0.719917 -1.320303 -0.478044 10 6 0 -0.432828 1.718082 -0.157643 11 1 0 2.073042 2.366281 0.371036 12 1 0 4.084386 0.903001 0.520023 13 16 0 -2.227737 -0.323823 -0.129552 14 8 0 -1.684514 1.193758 -0.560693 15 8 0 -2.465054 -0.484139 1.299573 16 1 0 -0.848184 -1.666413 -1.521216 17 1 0 -0.775502 -2.231499 0.156538 18 1 0 -0.573002 2.228876 0.821330 19 1 0 -0.244510 2.489383 -0.941333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1669655 0.7135623 0.5906082 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2909170047 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004421 -0.001563 -0.002397 Ang= 0.60 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) = -0.757467689269E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004415363 0.001419859 0.000161931 2 6 0.006137326 0.001909125 0.001215827 3 6 -0.007691676 0.002236369 -0.002057877 4 6 0.004558754 -0.003864476 -0.000180420 5 6 0.003602579 0.003619345 0.001051322 6 6 -0.000791816 -0.004102202 -0.000046107 7 1 0.000776299 0.000126649 -0.000123200 8 1 -0.000855298 -0.000214194 -0.000105772 9 6 0.008143292 0.003712571 0.000189784 10 6 -0.008313117 0.000439829 -0.001149400 11 1 -0.000769405 -0.000529746 0.000114027 12 1 0.000447139 0.000610720 -0.000019104 13 16 -0.003529424 -0.003901679 0.001790763 14 8 0.005440269 -0.001383199 0.001164927 15 8 -0.001241684 0.002512035 -0.003375439 16 1 -0.003640101 -0.001917497 0.001728320 17 1 0.000529989 -0.000203707 0.000195670 18 1 0.001768619 -0.000339350 0.000032724 19 1 -0.000156384 -0.000130453 -0.000587976 ------------------------------------------------------------------- Cartesian Forces: Max 0.008313117 RMS 0.002882667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004071293 RMS 0.001305614 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.48D-04 DEPred=-6.05D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 2.0197D+00 1.4215D+00 Trust test= 1.40D+00 RLast= 4.74D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00332 0.01819 0.01918 0.01984 0.02033 Eigenvalues --- 0.02075 0.02129 0.02158 0.02210 0.02300 Eigenvalues --- 0.03249 0.05462 0.06735 0.07779 0.08131 Eigenvalues --- 0.10202 0.12277 0.12644 0.12964 0.14906 Eigenvalues --- 0.16000 0.16002 0.16016 0.16476 0.17595 Eigenvalues --- 0.21081 0.21999 0.22577 0.24120 0.24635 Eigenvalues --- 0.26474 0.33652 0.33685 0.33710 0.33756 Eigenvalues --- 0.37153 0.37228 0.37240 0.38143 0.39788 Eigenvalues --- 0.40327 0.41068 0.42804 0.44012 0.48402 Eigenvalues --- 0.48785 0.51051 0.55764 0.62692 0.70018 Eigenvalues --- 1.11392 RFO step: Lambda=-6.46278011D-04 EMin= 3.31762184D-03 Quartic linear search produced a step of 0.31774. Iteration 1 RMS(Cart)= 0.02384398 RMS(Int)= 0.00097986 Iteration 2 RMS(Cart)= 0.00084295 RMS(Int)= 0.00054683 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00054683 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61820 0.00257 -0.00205 0.00244 0.00048 2.61868 R2 2.65735 -0.00211 0.00206 -0.00166 0.00054 2.65788 R3 2.05975 -0.00050 0.00024 -0.00056 -0.00032 2.05943 R4 2.67894 -0.00261 0.00213 -0.00158 0.00051 2.67945 R5 2.05971 -0.00025 0.00044 -0.00022 0.00022 2.05992 R6 2.65525 -0.00407 0.00027 -0.00235 -0.00186 2.65339 R7 2.79901 0.00219 -0.00229 0.00366 0.00192 2.80094 R8 2.66784 -0.00145 0.00102 -0.00072 0.00020 2.66804 R9 2.84443 -0.00199 0.00114 -0.00010 0.00088 2.84531 R10 2.61994 0.00215 -0.00177 0.00215 0.00041 2.62035 R11 2.06056 -0.00008 0.00029 -0.00014 0.00015 2.06071 R12 2.05825 -0.00046 0.00015 -0.00054 -0.00038 2.05787 R13 3.47830 -0.00285 0.01019 0.00102 0.01140 3.48970 R14 2.09108 0.00051 -0.00059 0.00026 -0.00033 2.09075 R15 2.10097 0.00014 -0.00169 -0.00072 -0.00241 2.09856 R16 2.67520 0.00354 -0.00232 0.00523 0.00238 2.67759 R17 2.10342 -0.00065 0.00017 -0.00110 -0.00093 2.10249 R18 2.10816 -0.00050 0.00039 -0.00099 -0.00061 2.10755 R19 3.15308 -0.00156 -0.00050 -0.00281 -0.00374 3.14935 R20 2.75435 0.00344 -0.00032 0.00335 0.00303 2.75738 A1 2.09266 -0.00057 0.00017 -0.00023 0.00003 2.09269 A2 2.10607 -0.00034 0.00181 -0.00121 0.00056 2.10663 A3 2.08444 0.00091 -0.00198 0.00144 -0.00059 2.08385 A4 2.11501 -0.00029 0.00068 -0.00072 -0.00013 2.11488 A5 2.09676 -0.00073 0.00191 -0.00186 0.00009 2.09685 A6 2.07142 0.00102 -0.00259 0.00258 0.00004 2.07146 A7 2.07054 0.00118 -0.00154 0.00139 -0.00024 2.07030 A8 2.04839 -0.00162 0.00083 -0.00140 -0.00014 2.04825 A9 2.16333 0.00045 0.00057 0.00047 0.00066 2.16399 A10 2.08814 0.00039 0.00092 -0.00002 0.00114 2.08928 A11 2.15935 0.00186 -0.00293 0.00199 -0.00204 2.15731 A12 2.03557 -0.00224 0.00197 -0.00194 0.00083 2.03641 A13 2.11137 -0.00012 -0.00015 -0.00022 -0.00056 2.11080 A14 2.07451 0.00102 -0.00189 0.00245 0.00066 2.07517 A15 2.09730 -0.00090 0.00204 -0.00223 -0.00009 2.09721 A16 2.08835 -0.00058 -0.00009 -0.00016 -0.00021 2.08814 A17 2.08681 0.00091 -0.00179 0.00138 -0.00043 2.08638 A18 2.10802 -0.00033 0.00188 -0.00122 0.00064 2.10866 A19 2.02627 -0.00152 -0.00340 -0.00673 -0.01067 2.01560 A20 1.96816 -0.00241 0.00639 -0.00920 -0.00286 1.96530 A21 1.91181 0.00018 0.00288 0.00245 0.00556 1.91738 A22 1.82644 0.00362 -0.00822 0.01171 0.00361 1.83004 A23 1.86992 0.00040 0.00045 0.00183 0.00252 1.87243 A24 1.85036 0.00001 0.00195 0.00115 0.00296 1.85333 A25 2.03783 -0.00187 -0.00399 -0.00889 -0.01526 2.02258 A26 1.92334 0.00152 -0.00253 0.00311 0.00099 1.92433 A27 1.93327 0.00015 0.00155 0.00291 0.00519 1.93846 A28 1.88496 -0.00047 0.00765 -0.00018 0.00822 1.89318 A29 1.77759 0.00062 -0.00098 0.00173 0.00150 1.77909 A30 1.89846 0.00002 -0.00140 0.00166 0.00010 1.89856 A31 1.74851 0.00096 -0.01058 -0.00400 -0.01695 1.73156 A32 1.83327 0.00236 -0.00111 0.00381 0.00296 1.83624 A33 1.98931 -0.00155 0.00791 -0.00738 0.00088 1.99019 A34 2.15455 -0.00079 -0.01065 -0.01128 -0.02524 2.12931 D1 0.01303 -0.00011 0.00080 -0.00299 -0.00219 0.01085 D2 -3.12943 -0.00006 -0.00005 -0.00207 -0.00215 -3.13158 D3 -3.13474 -0.00009 0.00066 -0.00188 -0.00121 -3.13595 D4 0.00598 -0.00004 -0.00019 -0.00096 -0.00117 0.00481 D5 -0.01166 0.00005 -0.00002 0.00056 0.00056 -0.01109 D6 3.12718 0.00006 -0.00037 0.00188 0.00150 3.12868 D7 3.13604 0.00004 0.00011 -0.00052 -0.00040 3.13563 D8 -0.00832 0.00004 -0.00025 0.00080 0.00054 -0.00778 D9 0.00430 0.00006 -0.00082 0.00270 0.00186 0.00616 D10 -3.09280 -0.00025 0.00303 -0.00836 -0.00540 -3.09820 D11 -3.13644 0.00001 0.00003 0.00180 0.00182 -3.13462 D12 0.04965 -0.00030 0.00387 -0.00927 -0.00544 0.04421 D13 -0.02272 0.00005 0.00004 -0.00002 0.00005 -0.02268 D14 3.13649 -0.00003 0.00592 -0.00197 0.00401 3.14050 D15 3.07123 0.00033 -0.00407 0.01178 0.00780 3.07903 D16 -0.05274 0.00024 0.00181 0.00983 0.01176 -0.04098 D17 2.85425 0.00003 -0.00609 0.00604 0.00010 2.85435 D18 -1.32186 0.00180 -0.01464 0.00917 -0.00556 -1.32742 D19 0.73424 0.00044 -0.00656 0.00650 0.00005 0.73429 D20 -0.24026 -0.00031 -0.00199 -0.00569 -0.00756 -0.24782 D21 1.86681 0.00145 -0.01053 -0.00256 -0.01322 1.85359 D22 -2.36027 0.00009 -0.00245 -0.00523 -0.00761 -2.36788 D23 0.02445 -0.00013 0.00074 -0.00240 -0.00166 0.02280 D24 -3.11783 -0.00011 0.00093 -0.00269 -0.00174 -3.11957 D25 -3.13354 -0.00001 -0.00472 -0.00054 -0.00537 -3.13891 D26 0.00737 0.00001 -0.00453 -0.00083 -0.00546 0.00191 D27 -0.10808 -0.00036 -0.02805 -0.02897 -0.05689 -0.16497 D28 2.05023 -0.00116 -0.02287 -0.03347 -0.05670 1.99353 D29 -2.13130 -0.00003 -0.02526 -0.02747 -0.05253 -2.18383 D30 3.05065 -0.00047 -0.02234 -0.03089 -0.05305 2.99760 D31 -1.07423 -0.00126 -0.01716 -0.03539 -0.05285 -1.12708 D32 1.02743 -0.00014 -0.01955 -0.02938 -0.04868 0.97875 D33 -0.00707 0.00009 -0.00075 0.00213 0.00137 -0.00569 D34 3.13732 0.00008 -0.00038 0.00079 0.00042 3.13774 D35 3.13523 0.00006 -0.00093 0.00243 0.00146 3.13668 D36 -0.00357 0.00006 -0.00057 0.00109 0.00050 -0.00307 D37 0.57503 0.00092 0.02198 0.01823 0.03983 0.61486 D38 -1.49165 0.00140 0.01804 0.02657 0.04462 -1.44703 D39 -1.60643 0.00221 0.02250 0.02546 0.04773 -1.55870 D40 2.61007 0.00269 0.01856 0.03380 0.05253 2.66260 D41 2.71718 0.00044 0.02378 0.01827 0.04176 2.75894 D42 0.65050 0.00092 0.01984 0.02661 0.04655 0.69705 D43 0.63377 0.00060 0.05801 0.04664 0.10398 0.73774 D44 -1.54408 0.00033 0.05791 0.04923 0.10717 -1.43690 D45 2.74155 0.00021 0.05704 0.04666 0.10323 2.84478 D46 -0.80822 -0.00142 -0.05144 -0.04109 -0.09165 -0.89988 D47 1.13988 0.00127 -0.05541 -0.04162 -0.09718 1.04270 Item Value Threshold Converged? Maximum Force 0.004071 0.000450 NO RMS Force 0.001306 0.000300 NO Maximum Displacement 0.113284 0.001800 NO RMS Displacement 0.024153 0.001200 NO Predicted change in Energy=-4.214492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.319680 -1.051372 0.047339 2 6 0 -3.934094 -1.041904 0.028395 3 6 0 -3.208210 0.176042 0.040451 4 6 0 -3.922429 1.384295 0.079793 5 6 0 -5.334134 1.362938 0.078469 6 6 0 -6.028976 0.163030 0.065905 7 1 0 -5.869786 -1.992137 0.043170 8 1 0 -3.380595 -1.980685 0.004528 9 6 0 -1.730684 0.089141 -0.038631 10 6 0 -3.266875 2.739650 0.097490 11 1 0 -5.875507 2.309495 0.088260 12 1 0 -7.117857 0.148848 0.068510 13 16 0 -0.865736 1.656220 -0.492857 14 8 0 -1.861972 2.744913 0.281541 15 8 0 -0.932003 1.721798 -1.949016 16 1 0 -1.271120 -0.221247 0.918723 17 1 0 -1.437400 -0.678131 -0.785967 18 1 0 -3.501853 3.293437 -0.838438 19 1 0 -3.615843 3.342390 0.968552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385748 0.000000 3 C 2.442314 1.417902 0.000000 4 C 2.808173 2.426771 1.404112 0.000000 5 C 2.414554 2.783143 2.435101 1.411867 0.000000 6 C 1.406491 2.416982 2.820910 2.434999 1.386630 7 H 1.089804 2.156401 3.432927 3.897926 3.397749 8 H 2.150700 1.090065 2.163904 3.409155 3.873190 9 C 3.766836 2.477654 1.482191 2.548567 3.823758 10 C 4.311423 3.840587 2.564913 1.505673 2.483799 11 H 3.406764 3.873570 3.415901 2.161152 1.090481 12 H 2.162039 3.399389 3.909842 3.425962 2.157726 13 S 5.240275 4.119029 2.821796 3.121737 4.514311 14 O 5.140269 4.324090 2.910254 2.477391 3.742592 15 O 5.561260 4.534396 3.395358 3.629410 4.859859 16 H 4.223654 2.925336 2.163682 3.211076 4.441143 17 H 3.988209 2.651225 2.132686 3.343428 4.483051 18 H 4.792333 4.442231 3.252203 2.159828 2.815101 19 H 4.801753 4.495243 3.324649 2.172101 2.768212 6 7 8 9 10 6 C 0.000000 7 H 2.161158 0.000000 8 H 3.407815 2.489517 0.000000 9 C 4.300198 4.633635 2.647309 0.000000 10 C 3.777455 5.400732 4.722619 3.066530 0.000000 11 H 2.152060 4.301872 4.963592 4.703789 2.643876 12 H 1.088976 2.478334 4.301875 5.388569 4.641461 13 S 5.403784 6.215975 4.449605 1.846671 2.699592 14 O 4.906785 6.209592 4.971340 2.678222 1.416917 15 O 5.698139 6.491826 4.849775 2.636860 3.267389 16 H 4.848934 5.005034 2.895040 1.106375 3.663928 17 H 4.745082 4.696820 2.469319 1.110510 3.976015 18 H 4.123546 5.858466 5.342440 3.747566 1.112590 19 H 4.092225 5.864620 5.414777 3.892541 1.115269 11 12 13 14 15 11 H 0.000000 12 H 2.492432 0.000000 13 S 5.085496 6.455720 0.000000 14 O 4.041708 5.865940 1.666562 0.000000 15 O 5.379043 6.693980 1.459140 2.624308 0.000000 16 H 5.319276 5.919811 2.383648 3.090826 3.480567 17 H 5.420975 5.803586 2.421138 3.610687 2.714363 18 H 2.731509 4.877138 3.122342 2.060205 3.210539 19 H 2.635880 4.824198 3.541465 1.976114 4.282700 16 17 18 19 16 H 0.000000 17 H 1.772670 0.000000 18 H 4.518494 4.476391 0.000000 19 H 4.266112 4.897810 1.811244 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 2.978550 -0.893366 0.102151 2 6 0 1.736895 -1.450913 -0.158105 3 6 0 0.574571 -0.643999 -0.249415 4 6 0 0.703907 0.743553 -0.077648 5 6 0 1.970645 1.298253 0.207042 6 6 0 3.097566 0.494944 0.293580 7 1 0 3.867746 -1.520255 0.165517 8 1 0 1.638751 -2.527522 -0.297828 9 6 0 -0.717674 -1.334108 -0.474678 10 6 0 -0.453231 1.703991 -0.152760 11 1 0 2.052432 2.375062 0.358512 12 1 0 4.074237 0.925355 0.509748 13 16 0 -2.226772 -0.331002 -0.118876 14 8 0 -1.677865 1.162095 -0.615657 15 8 0 -2.428332 -0.440669 1.322109 16 1 0 -0.842269 -1.672710 -1.520570 17 1 0 -0.772462 -2.247223 0.154965 18 1 0 -0.628736 2.174065 0.840258 19 1 0 -0.259146 2.507728 -0.901200 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1692940 0.7163912 0.5950100 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6270581495 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005032 -0.000748 -0.001697 Ang= 0.61 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) = -0.763895969362E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004152149 0.001673126 0.000184208 2 6 0.005926298 0.001930218 0.001078536 3 6 -0.006950439 0.000818851 -0.001728304 4 6 0.003328924 -0.002826540 -0.000147915 5 6 0.003484277 0.003310217 0.000963780 6 6 -0.000464952 -0.004057364 -0.000022591 7 1 0.000804741 0.000052334 -0.000128777 8 1 -0.000903646 -0.000117436 -0.000127900 9 6 0.008291615 0.005394562 -0.000670618 10 6 -0.008029018 0.000283347 -0.000721099 11 1 -0.000671164 -0.000593797 0.000089485 12 1 0.000387776 0.000660430 -0.000029010 13 16 -0.002293403 -0.007664616 0.001446318 14 8 0.003892539 0.000846740 0.000881659 15 8 -0.001423463 0.002678562 -0.002115893 16 1 -0.003356665 -0.001655012 0.001424762 17 1 0.000383413 -0.000148196 0.000179664 18 1 0.001708609 -0.000254701 0.000080459 19 1 0.000036705 -0.000330725 -0.000636763 ------------------------------------------------------------------- Cartesian Forces: Max 0.008291615 RMS 0.002823131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004724364 RMS 0.001231327 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -6.43D-04 DEPred=-4.21D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 2.3907D+00 8.6339D-01 Trust test= 1.53D+00 RLast= 2.88D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.01818 0.01848 0.02002 0.02028 Eigenvalues --- 0.02064 0.02128 0.02158 0.02213 0.02294 Eigenvalues --- 0.03278 0.05565 0.06731 0.07702 0.07898 Eigenvalues --- 0.08626 0.11978 0.12388 0.12840 0.13950 Eigenvalues --- 0.15673 0.16000 0.16003 0.16025 0.16767 Eigenvalues --- 0.20306 0.21999 0.22579 0.23675 0.24263 Eigenvalues --- 0.24755 0.33651 0.33682 0.33689 0.33740 Eigenvalues --- 0.37015 0.37228 0.37246 0.38165 0.39721 Eigenvalues --- 0.39843 0.40531 0.42403 0.43863 0.46119 Eigenvalues --- 0.48441 0.50248 0.51485 0.56922 0.70269 Eigenvalues --- 1.14191 RFO step: Lambda=-9.08990267D-04 EMin= 3.00016446D-03 Quartic linear search produced a step of 1.25808. Iteration 1 RMS(Cart)= 0.03847590 RMS(Int)= 0.00183509 Iteration 2 RMS(Cart)= 0.00164248 RMS(Int)= 0.00083105 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00083104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61868 0.00226 0.00061 0.00627 0.00703 2.62571 R2 2.65788 -0.00217 0.00067 -0.00588 -0.00501 2.65288 R3 2.05943 -0.00045 -0.00041 -0.00122 -0.00163 2.05780 R4 2.67945 -0.00286 0.00064 -0.00753 -0.00693 2.67251 R5 2.05992 -0.00035 0.00027 -0.00130 -0.00102 2.05890 R6 2.65339 -0.00295 -0.00234 -0.00294 -0.00501 2.64838 R7 2.80094 0.00205 0.00242 0.00756 0.01088 2.81181 R8 2.66804 -0.00166 0.00025 -0.00374 -0.00364 2.66440 R9 2.84531 -0.00175 0.00111 -0.00211 -0.00137 2.84394 R10 2.62035 0.00191 0.00052 0.00571 0.00628 2.62663 R11 2.06071 -0.00018 0.00018 -0.00071 -0.00053 2.06019 R12 2.05787 -0.00040 -0.00048 -0.00097 -0.00146 2.05641 R13 3.48970 -0.00472 0.01435 -0.01605 -0.00132 3.48839 R14 2.09075 0.00030 -0.00042 0.00096 0.00055 2.09129 R15 2.09856 0.00008 -0.00303 0.00062 -0.00241 2.09615 R16 2.67759 0.00348 0.00300 0.01176 0.01387 2.69146 R17 2.10249 -0.00056 -0.00116 -0.00204 -0.00321 2.09928 R18 2.10755 -0.00069 -0.00076 -0.00352 -0.00429 2.10327 R19 3.14935 0.00056 -0.00470 -0.00276 -0.00801 3.14134 R20 2.75738 0.00230 0.00381 0.00527 0.00908 2.76645 A1 2.09269 -0.00042 0.00004 -0.00044 -0.00027 2.09243 A2 2.10663 -0.00048 0.00071 -0.00564 -0.00500 2.10163 A3 2.08385 0.00090 -0.00074 0.00608 0.00527 2.08912 A4 2.11488 -0.00031 -0.00016 -0.00248 -0.00276 2.11212 A5 2.09685 -0.00071 0.00012 -0.00594 -0.00577 2.09108 A6 2.07146 0.00102 0.00005 0.00842 0.00852 2.07998 A7 2.07030 0.00108 -0.00030 0.00508 0.00455 2.07485 A8 2.04825 -0.00152 -0.00018 -0.00355 -0.00324 2.04501 A9 2.16399 0.00044 0.00083 -0.00080 -0.00068 2.16330 A10 2.08928 0.00025 0.00143 -0.00181 0.00009 2.08937 A11 2.15731 0.00153 -0.00256 0.00743 0.00303 2.16034 A12 2.03641 -0.00177 0.00105 -0.00545 -0.00305 2.03336 A13 2.11080 -0.00016 -0.00071 -0.00033 -0.00138 2.10943 A14 2.07517 0.00098 0.00083 0.00707 0.00807 2.08323 A15 2.09721 -0.00083 -0.00011 -0.00674 -0.00669 2.09053 A16 2.08814 -0.00044 -0.00026 0.00009 -0.00014 2.08800 A17 2.08638 0.00089 -0.00054 0.00559 0.00503 2.09142 A18 2.10866 -0.00046 0.00080 -0.00568 -0.00489 2.10377 A19 2.01560 -0.00085 -0.01343 -0.00437 -0.01845 1.99715 A20 1.96530 -0.00230 -0.00360 -0.02493 -0.02824 1.93706 A21 1.91738 -0.00002 0.00700 -0.00042 0.00683 1.92421 A22 1.83004 0.00304 0.00454 0.02970 0.03388 1.86392 A23 1.87243 0.00027 0.00316 0.00242 0.00603 1.87846 A24 1.85333 0.00010 0.00373 -0.00034 0.00307 1.85640 A25 2.02258 -0.00184 -0.01920 -0.00463 -0.02742 1.99516 A26 1.92433 0.00134 0.00124 0.00823 0.00968 1.93400 A27 1.93846 0.00034 0.00653 0.00189 0.00972 1.94818 A28 1.89318 -0.00037 0.01034 -0.01219 -0.00072 1.89246 A29 1.77909 0.00044 0.00189 0.00165 0.00471 1.78380 A30 1.89856 0.00006 0.00013 0.00478 0.00457 1.90314 A31 1.73156 0.00091 -0.02132 0.01210 -0.01300 1.71855 A32 1.83624 0.00222 0.00373 0.00867 0.01265 1.84889 A33 1.99019 -0.00188 0.00111 -0.02879 -0.02682 1.96337 A34 2.12931 -0.00080 -0.03175 -0.00309 -0.03930 2.09000 D1 0.01085 -0.00008 -0.00275 -0.00553 -0.00825 0.00260 D2 -3.13158 -0.00001 -0.00270 -0.00144 -0.00420 -3.13577 D3 -3.13595 -0.00010 -0.00153 -0.00520 -0.00669 3.14055 D4 0.00481 -0.00002 -0.00147 -0.00111 -0.00263 0.00218 D5 -0.01109 0.00005 0.00071 0.00201 0.00276 -0.00833 D6 3.12868 0.00002 0.00189 0.00194 0.00382 3.13250 D7 3.13563 0.00006 -0.00051 0.00172 0.00124 3.13687 D8 -0.00778 0.00004 0.00068 0.00165 0.00230 -0.00548 D9 0.00616 0.00005 0.00234 0.00357 0.00581 0.01197 D10 -3.09820 -0.00018 -0.00679 -0.01735 -0.02425 -3.12245 D11 -3.13462 -0.00003 0.00229 -0.00046 0.00179 -3.13283 D12 0.04421 -0.00025 -0.00684 -0.02137 -0.02827 0.01594 D13 -0.02268 0.00003 0.00006 0.00188 0.00203 -0.02065 D14 3.14050 0.00002 0.00504 -0.00779 -0.00242 3.13808 D15 3.07903 0.00023 0.00981 0.02423 0.03422 3.11324 D16 -0.04098 0.00022 0.01479 0.01456 0.02977 -0.01121 D17 2.85435 0.00005 0.00013 0.01635 0.01691 2.87127 D18 -1.32742 0.00165 -0.00699 0.03309 0.02629 -1.30114 D19 0.73429 0.00031 0.00006 0.01662 0.01689 0.75118 D20 -0.24782 -0.00020 -0.00951 -0.00592 -0.01493 -0.26275 D21 1.85359 0.00141 -0.01663 0.01082 -0.00556 1.84803 D22 -2.36788 0.00006 -0.00958 -0.00565 -0.01496 -2.38283 D23 0.02280 -0.00009 -0.00208 -0.00544 -0.00754 0.01525 D24 -3.11957 -0.00007 -0.00219 -0.00461 -0.00674 -3.12631 D25 -3.13891 -0.00004 -0.00676 0.00373 -0.00334 3.14093 D26 0.00191 -0.00002 -0.00687 0.00456 -0.00254 -0.00063 D27 -0.16497 -0.00048 -0.07158 -0.00909 -0.08050 -0.24548 D28 1.99353 -0.00127 -0.07133 -0.02228 -0.09438 1.89915 D29 -2.18383 -0.00008 -0.06608 -0.00954 -0.07541 -2.25924 D30 2.99760 -0.00051 -0.06674 -0.01853 -0.08485 2.91275 D31 -1.12708 -0.00131 -0.06649 -0.03171 -0.09873 -1.22581 D32 0.97875 -0.00012 -0.06124 -0.01897 -0.07976 0.89899 D33 -0.00569 0.00005 0.00173 0.00345 0.00513 -0.00057 D34 3.13774 0.00007 0.00053 0.00351 0.00405 -3.14140 D35 3.13668 0.00003 0.00183 0.00261 0.00432 3.14100 D36 -0.00307 0.00005 0.00063 0.00266 0.00324 0.00017 D37 0.61486 0.00051 0.05010 -0.00211 0.04748 0.66234 D38 -1.44703 0.00147 0.05613 0.02157 0.07770 -1.36933 D39 -1.55870 0.00171 0.06005 0.01015 0.07032 -1.48837 D40 2.66260 0.00267 0.06608 0.03382 0.10054 2.76314 D41 2.75894 0.00012 0.05254 -0.00376 0.04843 2.80736 D42 0.69705 0.00108 0.05857 0.01991 0.07864 0.77569 D43 0.73774 0.00007 0.13081 -0.00804 0.12124 0.85899 D44 -1.43690 -0.00006 0.13483 -0.00561 0.12890 -1.30800 D45 2.84478 -0.00019 0.12987 -0.00704 0.12185 2.96662 D46 -0.89988 -0.00089 -0.11531 0.00825 -0.10618 -1.00606 D47 1.04270 0.00150 -0.12225 0.01475 -0.10752 0.93518 Item Value Threshold Converged? Maximum Force 0.004724 0.000450 NO RMS Force 0.001231 0.000300 NO Maximum Displacement 0.162165 0.001800 NO RMS Displacement 0.038960 0.001200 NO Predicted change in Energy=-8.873448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.318449 -1.050180 0.048902 2 6 0 -3.929335 -1.042908 0.018349 3 6 0 -3.206761 0.172796 0.019986 4 6 0 -3.915072 1.381143 0.067787 5 6 0 -5.324773 1.364523 0.087769 6 6 0 -6.023847 0.163199 0.078860 7 1 0 -5.864997 -1.992026 0.046362 8 1 0 -3.383266 -1.985268 -0.010383 9 6 0 -1.722820 0.081277 -0.039440 10 6 0 -3.259203 2.735609 0.078840 11 1 0 -5.870198 2.308208 0.110457 12 1 0 -7.111924 0.156526 0.094197 13 16 0 -0.877671 1.661343 -0.482984 14 8 0 -1.861823 2.708297 0.352873 15 8 0 -1.017817 1.798581 -1.933729 16 1 0 -1.306386 -0.241897 0.933622 17 1 0 -1.414772 -0.684077 -0.780888 18 1 0 -3.417254 3.258555 -0.888439 19 1 0 -3.648385 3.373021 0.904075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389469 0.000000 3 C 2.440437 1.414232 0.000000 4 C 2.807340 2.424598 1.401461 0.000000 5 C 2.415025 2.783485 2.431210 1.409940 0.000000 6 C 1.403842 2.417713 2.817718 2.435251 1.389952 7 H 1.088942 2.156014 3.428319 3.896273 3.399997 8 H 2.150079 1.089523 2.165483 3.409055 3.873008 9 C 3.770483 2.477063 1.487947 2.550905 3.825829 10 C 4.309709 3.837959 2.564025 1.504946 2.479220 11 H 3.403966 3.873682 3.414977 2.164206 1.090203 12 H 2.162116 3.401950 3.905902 3.423485 2.157130 13 S 5.230275 4.108159 2.809522 3.099624 4.493393 14 O 5.115350 4.296284 2.889366 2.461390 3.723980 15 O 5.526454 4.512383 3.354348 3.546041 4.777523 16 H 4.187206 2.891229 2.148982 3.192048 4.409476 17 H 4.007653 2.662812 2.141694 3.352146 4.498826 18 H 4.801911 4.425729 3.223578 2.164917 2.859889 19 H 4.804700 4.512635 3.349341 2.176712 2.740564 6 7 8 9 10 6 C 0.000000 7 H 2.161315 0.000000 8 H 3.405370 2.482389 0.000000 9 C 4.303433 4.632880 2.651138 0.000000 10 C 3.776315 5.398310 4.723350 3.069192 0.000000 11 H 2.150737 4.300715 4.963202 4.709823 2.645934 12 H 1.088206 2.484631 4.301292 5.391286 4.636310 13 S 5.389178 6.204896 4.449622 1.845974 2.672337 14 O 4.886211 6.181617 4.947353 2.659787 1.424257 15 O 5.637848 6.464102 4.859231 2.652262 3.154720 16 H 4.811357 4.962974 2.871222 1.106664 3.661923 17 H 4.764517 4.711643 2.482287 1.109237 3.979360 18 H 4.160676 5.868040 5.316937 3.699595 1.110892 19 H 4.077592 5.867944 5.442222 3.928562 1.113001 11 12 13 14 15 11 H 0.000000 12 H 2.484328 0.000000 13 S 5.069116 6.439218 0.000000 14 O 4.035580 5.843117 1.662326 0.000000 15 O 5.289991 6.629251 1.463945 2.601630 0.000000 16 H 5.292354 5.879426 2.410994 3.057682 3.531079 17 H 5.440504 5.824941 2.424504 3.604646 2.765900 18 H 2.813874 4.923286 3.027369 2.064704 2.996907 19 H 2.588457 4.795607 3.539863 1.984309 4.177544 16 17 18 19 16 H 0.000000 17 H 1.773926 0.000000 18 H 4.475358 4.423330 0.000000 19 H 4.307373 4.928303 1.810975 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 2.980659 -0.869440 0.104311 2 6 0 1.739730 -1.445888 -0.137404 3 6 0 0.571754 -0.652890 -0.221288 4 6 0 0.684253 0.735894 -0.070571 5 6 0 1.945858 1.311159 0.185075 6 6 0 3.085611 0.520373 0.272179 7 1 0 3.873566 -1.489490 0.167950 8 1 0 1.658941 -2.525235 -0.262077 9 6 0 -0.715033 -1.361469 -0.458103 10 6 0 -0.483182 1.682777 -0.143858 11 1 0 2.024560 2.390655 0.315605 12 1 0 4.056699 0.969919 0.469883 13 16 0 -2.219122 -0.348700 -0.112218 14 8 0 -1.668974 1.110773 -0.687198 15 8 0 -2.380374 -0.352593 1.342814 16 1 0 -0.792913 -1.701259 -1.508429 17 1 0 -0.772374 -2.273592 0.170507 18 1 0 -0.720325 2.095369 0.859941 19 1 0 -0.285316 2.524318 -0.844876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1794389 0.7222800 0.6018973 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2760961563 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.010417 -0.000749 -0.002762 Ang= 1.24 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) = -0.773980113351E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001563026 0.001094532 0.000110701 2 6 0.002089635 0.000770682 0.000186732 3 6 -0.001404563 -0.001841753 -0.000693292 4 6 -0.000394746 0.000617095 0.000190616 5 6 0.001318923 0.000968261 0.000376516 6 6 0.000246166 -0.001812156 -0.000030971 7 1 0.000328737 -0.000113672 -0.000047136 8 1 -0.000405563 0.000029179 -0.000077049 9 6 0.003740159 0.005661700 -0.001744467 10 6 -0.003000643 -0.000323708 0.000059475 11 1 -0.000158402 -0.000286151 0.000032011 12 1 0.000035558 0.000332129 0.000014263 13 16 0.001515521 -0.010531381 -0.001387666 14 8 -0.001383778 0.004463843 0.002115148 15 8 -0.001100208 0.001382694 0.000883589 16 1 -0.001062846 -0.000030166 0.000350364 17 1 0.000199056 0.000039659 0.000238375 18 1 0.000723687 -0.000124112 -0.000247139 19 1 0.000276332 -0.000296676 -0.000330068 ------------------------------------------------------------------- Cartesian Forces: Max 0.010531381 RMS 0.001997892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005751917 RMS 0.000887609 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -1.01D-03 DEPred=-8.87D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 2.3907D+00 1.1920D+00 Trust test= 1.14D+00 RLast= 3.97D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.01767 0.01825 0.02003 0.02019 Eigenvalues --- 0.02064 0.02125 0.02156 0.02216 0.02290 Eigenvalues --- 0.03301 0.05688 0.05996 0.06989 0.07766 Eigenvalues --- 0.08316 0.11747 0.12208 0.12658 0.14018 Eigenvalues --- 0.15349 0.16000 0.16003 0.16029 0.16618 Eigenvalues --- 0.19819 0.22000 0.22577 0.23646 0.24189 Eigenvalues --- 0.24749 0.33649 0.33681 0.33690 0.33733 Eigenvalues --- 0.36888 0.37229 0.37249 0.38133 0.39468 Eigenvalues --- 0.39798 0.40639 0.42415 0.43504 0.45359 Eigenvalues --- 0.48436 0.50172 0.51361 0.56815 0.70268 Eigenvalues --- 1.15716 RFO step: Lambda=-2.28717192D-04 EMin= 3.88342709D-03 Quartic linear search produced a step of 0.37298. Iteration 1 RMS(Cart)= 0.01582964 RMS(Int)= 0.00027498 Iteration 2 RMS(Cart)= 0.00018588 RMS(Int)= 0.00020173 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00020173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62571 0.00070 0.00262 0.00206 0.00472 2.63044 R2 2.65288 -0.00105 -0.00187 -0.00288 -0.00470 2.64818 R3 2.05780 -0.00007 -0.00061 0.00001 -0.00060 2.05721 R4 2.67251 -0.00125 -0.00259 -0.00306 -0.00565 2.66686 R5 2.05890 -0.00023 -0.00038 -0.00059 -0.00097 2.05793 R6 2.64838 0.00055 -0.00187 0.00219 0.00036 2.64874 R7 2.81181 0.00058 0.00406 0.00114 0.00541 2.81722 R8 2.66440 -0.00090 -0.00136 -0.00203 -0.00343 2.66097 R9 2.84394 -0.00050 -0.00051 -0.00045 -0.00108 2.84286 R10 2.62663 0.00062 0.00234 0.00197 0.00431 2.63094 R11 2.06019 -0.00017 -0.00020 -0.00039 -0.00059 2.05960 R12 2.05641 -0.00004 -0.00054 0.00012 -0.00043 2.05598 R13 3.48839 -0.00575 -0.00049 -0.01235 -0.01272 3.47566 R14 2.09129 -0.00008 0.00020 0.00055 0.00076 2.09205 R15 2.09615 -0.00013 -0.00090 0.00063 -0.00027 2.09588 R16 2.69146 0.00137 0.00517 0.00406 0.00901 2.70047 R17 2.09928 0.00005 -0.00120 0.00035 -0.00085 2.09843 R18 2.10327 -0.00051 -0.00160 -0.00154 -0.00314 2.10012 R19 3.14134 0.00485 -0.00299 0.00345 0.00036 3.14170 R20 2.76645 -0.00064 0.00339 -0.00034 0.00304 2.76950 A1 2.09243 0.00003 -0.00010 -0.00005 -0.00012 2.09230 A2 2.10163 -0.00037 -0.00187 -0.00238 -0.00426 2.09737 A3 2.08912 0.00034 0.00197 0.00243 0.00439 2.09351 A4 2.11212 -0.00011 -0.00103 -0.00076 -0.00180 2.11032 A5 2.09108 -0.00029 -0.00215 -0.00200 -0.00415 2.08693 A6 2.07998 0.00040 0.00318 0.00277 0.00595 2.08593 A7 2.07485 0.00020 0.00170 0.00170 0.00331 2.07816 A8 2.04501 -0.00036 -0.00121 0.00020 -0.00095 2.04405 A9 2.16330 0.00016 -0.00025 -0.00186 -0.00238 2.16092 A10 2.08937 -0.00010 0.00004 -0.00160 -0.00142 2.08795 A11 2.16034 0.00010 0.00113 0.00214 0.00277 2.16310 A12 2.03336 0.00000 -0.00114 -0.00052 -0.00131 2.03205 A13 2.10943 -0.00005 -0.00051 0.00035 -0.00025 2.10918 A14 2.08323 0.00032 0.00301 0.00167 0.00472 2.08796 A15 2.09053 -0.00026 -0.00249 -0.00203 -0.00448 2.08605 A16 2.08800 0.00003 -0.00005 0.00040 0.00034 2.08834 A17 2.09142 0.00033 0.00188 0.00215 0.00403 2.09545 A18 2.10377 -0.00036 -0.00182 -0.00256 -0.00438 2.09940 A19 1.99715 0.00089 -0.00688 0.00403 -0.00296 1.99419 A20 1.93706 -0.00084 -0.01053 -0.00778 -0.01818 1.91888 A21 1.92421 -0.00030 0.00255 -0.00113 0.00144 1.92565 A22 1.86392 0.00034 0.01264 0.00505 0.01751 1.88143 A23 1.87846 -0.00031 0.00225 0.00018 0.00253 1.88100 A24 1.85640 0.00021 0.00115 -0.00029 0.00067 1.85707 A25 1.99516 -0.00061 -0.01023 0.00568 -0.00541 1.98975 A26 1.93400 0.00020 0.00361 0.00094 0.00451 1.93851 A27 1.94818 0.00044 0.00363 -0.00026 0.00369 1.95187 A28 1.89246 0.00008 -0.00027 -0.00707 -0.00706 1.88540 A29 1.78380 -0.00027 0.00176 -0.00241 -0.00038 1.78342 A30 1.90314 0.00015 0.00171 0.00273 0.00431 1.90745 A31 1.71855 0.00032 -0.00485 0.01088 0.00514 1.72370 A32 1.84889 0.00070 0.00472 0.00157 0.00637 1.85526 A33 1.96337 -0.00148 -0.01000 -0.01627 -0.02601 1.93737 A34 2.09000 -0.00074 -0.01466 0.00281 -0.01278 2.07723 D1 0.00260 0.00002 -0.00308 -0.00037 -0.00343 -0.00084 D2 -3.13577 0.00009 -0.00157 -0.00012 -0.00171 -3.13748 D3 3.14055 -0.00004 -0.00249 -0.00020 -0.00268 3.13787 D4 0.00218 0.00004 -0.00098 0.00005 -0.00095 0.00123 D5 -0.00833 -0.00002 0.00103 0.00130 0.00235 -0.00599 D6 3.13250 -0.00002 0.00143 0.00110 0.00252 3.13502 D7 3.13687 0.00004 0.00046 0.00115 0.00161 3.13848 D8 -0.00548 0.00003 0.00086 0.00094 0.00178 -0.00369 D9 0.01197 0.00003 0.00217 -0.00155 0.00060 0.01256 D10 -3.12245 0.00008 -0.00904 -0.00760 -0.01669 -3.13914 D11 -3.13283 -0.00004 0.00067 -0.00180 -0.00115 -3.13398 D12 0.01594 0.00001 -0.01054 -0.00786 -0.01843 -0.00249 D13 -0.02065 -0.00008 0.00076 0.00253 0.00330 -0.01735 D14 3.13808 -0.00002 -0.00090 0.00129 0.00049 3.13856 D15 3.11324 -0.00014 0.01276 0.00903 0.02182 3.13507 D16 -0.01121 -0.00008 0.01110 0.00779 0.01901 0.00780 D17 2.87127 -0.00013 0.00631 0.00526 0.01168 2.88294 D18 -1.30114 0.00033 0.00980 0.00889 0.01875 -1.28239 D19 0.75118 -0.00012 0.00630 0.00302 0.00938 0.76056 D20 -0.26275 -0.00007 -0.00557 -0.00115 -0.00653 -0.26928 D21 1.84803 0.00038 -0.00207 0.00248 0.00054 1.84858 D22 -2.38283 -0.00007 -0.00558 -0.00338 -0.00883 -2.39166 D23 0.01525 0.00007 -0.00281 -0.00164 -0.00445 0.01080 D24 -3.12631 0.00002 -0.00251 -0.00169 -0.00418 -3.13048 D25 3.14093 0.00003 -0.00125 -0.00046 -0.00181 3.13912 D26 -0.00063 -0.00003 -0.00095 -0.00051 -0.00153 -0.00216 D27 -0.24548 -0.00066 -0.03003 0.00182 -0.02820 -0.27367 D28 1.89915 -0.00085 -0.03520 -0.00259 -0.03804 1.86111 D29 -2.25924 -0.00022 -0.02813 0.00137 -0.02671 -2.28595 D30 2.91275 -0.00060 -0.03165 0.00063 -0.03092 2.88182 D31 -1.22581 -0.00080 -0.03682 -0.00379 -0.04077 -1.26658 D32 0.89899 -0.00016 -0.02975 0.00018 -0.02944 0.86955 D33 -0.00057 -0.00003 0.00191 -0.00032 0.00158 0.00101 D34 -3.14140 -0.00003 0.00151 -0.00011 0.00140 -3.14000 D35 3.14100 0.00003 0.00161 -0.00028 0.00130 -3.14089 D36 0.00017 0.00003 0.00121 -0.00007 0.00112 0.00129 D37 0.66234 -0.00017 0.01771 -0.01103 0.00659 0.66893 D38 -1.36933 0.00109 0.02898 0.00186 0.03084 -1.33849 D39 -1.48837 0.00007 0.02623 -0.00747 0.01891 -1.46946 D40 2.76314 0.00133 0.03750 0.00542 0.04316 2.80630 D41 2.80736 -0.00019 0.01806 -0.00965 0.00834 2.81570 D42 0.77569 0.00107 0.02933 0.00324 0.03258 0.80828 D43 0.85899 -0.00052 0.04522 -0.02431 0.02048 0.87947 D44 -1.30800 -0.00041 0.04808 -0.02411 0.02380 -1.28420 D45 2.96662 -0.00048 0.04545 -0.02325 0.02191 2.98853 D46 -1.00606 0.00022 -0.03960 0.02653 -0.01295 -1.01900 D47 0.93518 0.00070 -0.04010 0.02854 -0.01156 0.92362 Item Value Threshold Converged? Maximum Force 0.005752 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.057423 0.001800 NO RMS Displacement 0.015860 0.001200 NO Predicted change in Energy=-2.047776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.318127 -1.049810 0.049631 2 6 0 -3.926738 -1.043144 0.010035 3 6 0 -3.207343 0.170968 0.007134 4 6 0 -3.913042 1.380846 0.060222 5 6 0 -5.320670 1.364861 0.094019 6 6 0 -6.021260 0.161760 0.088290 7 1 0 -5.861000 -1.993417 0.047917 8 1 0 -3.385506 -1.987528 -0.023801 9 6 0 -1.720089 0.079436 -0.039883 10 6 0 -3.258484 2.735343 0.066592 11 1 0 -5.869666 2.305882 0.124782 12 1 0 -7.108956 0.160078 0.113107 13 16 0 -0.879094 1.657600 -0.469923 14 8 0 -1.861887 2.704685 0.367751 15 8 0 -1.040842 1.828968 -1.916409 16 1 0 -1.331128 -0.254870 0.941210 17 1 0 -1.404214 -0.684834 -0.778939 18 1 0 -3.388078 3.245922 -0.910955 19 1 0 -3.658630 3.383975 0.875437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391968 0.000000 3 C 2.438752 1.411242 0.000000 4 C 2.807573 2.424548 1.401654 0.000000 5 C 2.415080 2.783628 2.428802 1.408124 0.000000 6 C 1.401354 2.417632 2.815102 2.435476 1.392232 7 H 1.088627 2.155417 3.424634 3.896196 3.401781 8 H 2.149357 1.089009 2.166058 3.410469 3.872629 9 C 3.772147 2.476283 1.490810 2.552006 3.825498 10 C 4.309269 3.837542 2.565574 1.504377 2.476204 11 H 3.401545 3.873514 3.414625 2.165234 1.089892 12 H 2.162158 3.403656 3.903067 3.421540 2.156347 13 S 5.225421 4.100306 2.803284 3.092327 4.486795 14 O 5.113025 4.293924 2.891369 2.460561 3.719306 15 O 5.517956 4.504288 3.338069 3.515312 4.751225 16 H 4.162091 2.868039 2.138696 3.180878 4.388360 17 H 4.017269 2.667206 2.145130 3.356403 4.505766 18 H 4.806364 4.419781 3.214171 2.167322 2.878069 19 H 4.805657 4.518869 3.358723 2.177574 2.729435 6 7 8 9 10 6 C 0.000000 7 H 2.161505 0.000000 8 H 3.402824 2.476540 0.000000 9 C 4.303868 4.631584 2.654471 0.000000 10 C 3.775809 5.397649 4.725444 3.071130 0.000000 11 H 2.149784 4.299995 4.962510 4.712024 2.646903 12 H 1.087980 2.489816 4.300586 5.391642 4.632525 13 S 5.384330 6.198183 4.446131 1.839241 2.666622 14 O 4.883129 6.177973 4.948898 2.660489 1.429027 15 O 5.621651 6.457795 4.862618 2.653975 3.109943 16 H 4.785226 4.933584 2.855489 1.107066 3.663473 17 H 4.773460 4.717946 2.488525 1.109094 3.981313 18 H 4.176625 5.872432 5.308112 3.683420 1.110443 19 H 4.072381 5.869546 5.453098 3.939001 1.111337 11 12 13 14 15 11 H 0.000000 12 H 2.477993 0.000000 13 S 5.067520 6.433792 0.000000 14 O 4.034895 5.837088 1.662517 0.000000 15 O 5.264166 6.612574 1.465555 2.580383 0.000000 16 H 5.274688 5.851601 2.419333 3.060968 3.548610 17 H 5.449895 5.835555 2.420380 3.607381 2.782998 18 H 2.848633 4.941263 3.002045 2.063319 2.920310 19 H 2.571858 4.783243 3.537822 1.986823 4.131012 16 17 18 19 16 H 0.000000 17 H 1.774577 0.000000 18 H 4.462858 4.404996 0.000000 19 H 4.320044 4.937059 1.812030 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 2.982390 -0.860432 0.104790 2 6 0 1.739861 -1.444856 -0.123568 3 6 0 0.571816 -0.656924 -0.203805 4 6 0 0.677637 0.733837 -0.065166 5 6 0 1.937738 1.316000 0.171574 6 6 0 3.082981 0.528978 0.257157 7 1 0 3.875186 -1.480139 0.167918 8 1 0 1.666948 -2.525443 -0.237389 9 6 0 -0.713990 -1.370851 -0.447782 10 6 0 -0.492766 1.676355 -0.135644 11 1 0 2.018529 2.396449 0.289748 12 1 0 4.051825 0.988250 0.441848 13 16 0 -2.214320 -0.360001 -0.116119 14 8 0 -1.671280 1.098523 -0.700740 15 8 0 -2.367898 -0.317606 1.340751 16 1 0 -0.762232 -1.713080 -1.499517 17 1 0 -0.774039 -2.282348 0.181232 18 1 0 -0.750844 2.068283 0.870771 19 1 0 -0.296823 2.528066 -0.822131 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1860464 0.7246229 0.6036230 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5174910661 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003905 -0.000175 -0.001054 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776527256717E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067016 0.000293088 0.000011848 2 6 -0.000156292 0.000046857 -0.000212336 3 6 0.001146391 -0.001726368 -0.000175533 4 6 -0.001212559 0.001475831 0.000359329 5 6 0.000052750 -0.000184750 0.000092598 6 6 0.000241452 -0.000240330 -0.000044349 7 1 -0.000001391 -0.000115253 -0.000000484 8 1 -0.000008849 0.000029599 -0.000042328 9 6 0.000651902 0.004350732 -0.001540347 10 6 0.000499273 -0.000501106 0.000173217 11 1 0.000057111 0.000004377 0.000000803 12 1 -0.000108862 0.000057365 0.000033140 13 16 0.002810754 -0.008724525 -0.002647934 14 8 -0.004092189 0.004429201 0.003098027 15 8 -0.000483644 0.000338066 0.001078607 16 1 0.000331304 0.000587756 0.000040578 17 1 0.000167415 0.000029161 0.000230657 18 1 0.000044973 -0.000122255 -0.000394016 19 1 0.000127477 -0.000027449 -0.000061478 ------------------------------------------------------------------- Cartesian Forces: Max 0.008724525 RMS 0.001726753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005947104 RMS 0.000813376 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -2.55D-04 DEPred=-2.05D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 2.3907D+00 3.9238D-01 Trust test= 1.24D+00 RLast= 1.31D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00358 0.01767 0.01844 0.01972 0.02025 Eigenvalues --- 0.02043 0.02123 0.02154 0.02213 0.02292 Eigenvalues --- 0.03303 0.05337 0.05994 0.06965 0.07737 Eigenvalues --- 0.08333 0.11831 0.12160 0.12612 0.14248 Eigenvalues --- 0.15078 0.16000 0.16003 0.16029 0.16610 Eigenvalues --- 0.19860 0.22000 0.22579 0.24151 0.24388 Eigenvalues --- 0.24765 0.33649 0.33684 0.33702 0.33738 Eigenvalues --- 0.36891 0.37229 0.37241 0.38150 0.39575 Eigenvalues --- 0.39800 0.40817 0.42817 0.42960 0.45485 Eigenvalues --- 0.48436 0.50185 0.51486 0.56727 0.69990 Eigenvalues --- 1.11994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-7.52919192D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39638 -0.39638 Iteration 1 RMS(Cart)= 0.01196015 RMS(Int)= 0.00011730 Iteration 2 RMS(Cart)= 0.00011584 RMS(Int)= 0.00003543 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63044 0.00001 0.00187 0.00017 0.00206 2.63249 R2 2.64818 -0.00013 -0.00186 -0.00029 -0.00215 2.64603 R3 2.05721 0.00010 -0.00024 0.00026 0.00003 2.05723 R4 2.66686 -0.00003 -0.00224 -0.00036 -0.00260 2.66426 R5 2.05793 -0.00003 -0.00039 -0.00003 -0.00041 2.05752 R6 2.64874 0.00130 0.00014 0.00191 0.00204 2.65079 R7 2.81722 -0.00016 0.00214 -0.00082 0.00137 2.81859 R8 2.66097 -0.00018 -0.00136 -0.00072 -0.00209 2.65888 R9 2.84286 -0.00014 -0.00043 -0.00025 -0.00071 2.84215 R10 2.63094 0.00002 0.00171 0.00020 0.00191 2.63285 R11 2.05960 -0.00002 -0.00023 0.00001 -0.00023 2.05937 R12 2.05598 0.00011 -0.00017 0.00028 0.00011 2.05610 R13 3.47566 -0.00456 -0.00504 -0.00285 -0.00786 3.46780 R14 2.09205 -0.00003 0.00030 0.00037 0.00068 2.09273 R15 2.09588 -0.00013 -0.00011 -0.00042 -0.00053 2.09536 R16 2.70047 -0.00036 0.00357 -0.00042 0.00312 2.70359 R17 2.09843 0.00029 -0.00034 0.00079 0.00045 2.09888 R18 2.10012 -0.00011 -0.00125 -0.00025 -0.00150 2.09862 R19 3.14170 0.00595 0.00014 0.00538 0.00551 3.14722 R20 2.76950 -0.00097 0.00121 -0.00077 0.00044 2.76994 A1 2.09230 0.00013 -0.00005 0.00015 0.00011 2.09242 A2 2.09737 -0.00012 -0.00169 -0.00027 -0.00196 2.09542 A3 2.09351 0.00000 0.00174 0.00011 0.00185 2.09535 A4 2.11032 0.00007 -0.00072 0.00004 -0.00068 2.10963 A5 2.08693 -0.00003 -0.00165 0.00020 -0.00144 2.08548 A6 2.08593 -0.00004 0.00236 -0.00023 0.00213 2.08805 A7 2.07816 -0.00025 0.00131 -0.00029 0.00100 2.07916 A8 2.04405 0.00020 -0.00038 0.00193 0.00157 2.04562 A9 2.16092 0.00005 -0.00094 -0.00164 -0.00266 2.15826 A10 2.08795 -0.00008 -0.00056 -0.00001 -0.00054 2.08741 A11 2.16310 -0.00041 0.00110 -0.00215 -0.00117 2.16193 A12 2.03205 0.00049 -0.00052 0.00210 0.00167 2.03371 A13 2.10918 0.00003 -0.00010 -0.00001 -0.00013 2.10905 A14 2.08796 -0.00007 0.00187 -0.00038 0.00150 2.08946 A15 2.08605 0.00004 -0.00177 0.00039 -0.00137 2.08468 A16 2.08834 0.00012 0.00014 0.00017 0.00030 2.08864 A17 2.09545 0.00000 0.00160 0.00015 0.00175 2.09720 A18 2.09940 -0.00012 -0.00173 -0.00031 -0.00205 2.09735 A19 1.99419 0.00130 -0.00117 0.00204 0.00085 1.99503 A20 1.91888 0.00003 -0.00721 0.00076 -0.00642 1.91246 A21 1.92565 -0.00028 0.00057 0.00121 0.00177 1.92742 A22 1.88143 -0.00076 0.00694 -0.00513 0.00179 1.88323 A23 1.88100 -0.00055 0.00100 0.00028 0.00129 1.88228 A24 1.85707 0.00017 0.00027 0.00063 0.00086 1.85793 A25 1.98975 0.00001 -0.00214 -0.00080 -0.00313 1.98662 A26 1.93851 -0.00029 0.00179 -0.00171 0.00007 1.93858 A27 1.95187 0.00023 0.00146 0.00146 0.00298 1.95485 A28 1.88540 0.00035 -0.00280 0.00120 -0.00153 1.88388 A29 1.78342 -0.00041 -0.00015 -0.00135 -0.00145 1.78197 A30 1.90745 0.00013 0.00171 0.00138 0.00306 1.91050 A31 1.72370 -0.00033 0.00204 -0.00340 -0.00146 1.72224 A32 1.85526 0.00009 0.00252 0.00144 0.00395 1.85920 A33 1.93737 -0.00060 -0.01031 -0.00410 -0.01436 1.92301 A34 2.07723 -0.00058 -0.00506 -0.00729 -0.01245 2.06478 D1 -0.00084 0.00003 -0.00136 0.00024 -0.00112 -0.00196 D2 -3.13748 0.00011 -0.00068 0.00016 -0.00052 -3.13800 D3 3.13787 -0.00002 -0.00106 0.00039 -0.00067 3.13720 D4 0.00123 0.00006 -0.00038 0.00031 -0.00007 0.00116 D5 -0.00599 -0.00005 0.00093 0.00127 0.00220 -0.00379 D6 3.13502 -0.00002 0.00100 0.00083 0.00183 3.13685 D7 3.13848 0.00000 0.00064 0.00112 0.00176 3.14024 D8 -0.00369 0.00003 0.00071 0.00068 0.00138 -0.00231 D9 0.01256 0.00006 0.00024 -0.00230 -0.00206 0.01050 D10 -3.13914 0.00020 -0.00661 -0.00271 -0.00934 3.13471 D11 -3.13398 -0.00002 -0.00046 -0.00222 -0.00268 -3.13665 D12 -0.00249 0.00012 -0.00731 -0.00264 -0.00995 -0.01244 D13 -0.01735 -0.00013 0.00131 0.00282 0.00413 -0.01323 D14 3.13856 -0.00012 0.00019 0.00768 0.00788 -3.13674 D15 3.13507 -0.00029 0.00865 0.00325 0.01188 -3.13624 D16 0.00780 -0.00028 0.00754 0.00811 0.01563 0.02343 D17 2.88294 -0.00034 0.00463 -0.00271 0.00192 2.88486 D18 -1.28239 -0.00039 0.00743 -0.00738 0.00004 -1.28234 D19 0.76056 -0.00033 0.00372 -0.00544 -0.00172 0.75885 D20 -0.26928 -0.00019 -0.00259 -0.00313 -0.00569 -0.27498 D21 1.84858 -0.00024 0.00022 -0.00781 -0.00757 1.84100 D22 -2.39166 -0.00018 -0.00350 -0.00587 -0.00933 -2.40099 D23 0.01080 0.00012 -0.00177 -0.00135 -0.00311 0.00769 D24 -3.13048 0.00004 -0.00166 -0.00047 -0.00211 -3.13260 D25 3.13912 0.00010 -0.00072 -0.00589 -0.00662 3.13251 D26 -0.00216 0.00003 -0.00061 -0.00500 -0.00562 -0.00778 D27 -0.27367 -0.00058 -0.01118 -0.01677 -0.02797 -0.30165 D28 1.86111 -0.00034 -0.01508 -0.01710 -0.03223 1.82888 D29 -2.28595 -0.00022 -0.01059 -0.01552 -0.02610 -2.31205 D30 2.88182 -0.00057 -0.01226 -0.01204 -0.02431 2.85752 D31 -1.26658 -0.00033 -0.01616 -0.01237 -0.02857 -1.29515 D32 0.86955 -0.00021 -0.01167 -0.01078 -0.02243 0.84711 D33 0.00101 -0.00003 0.00063 -0.00072 -0.00010 0.00091 D34 -3.14000 -0.00006 0.00056 -0.00028 0.00028 -3.13972 D35 -3.14089 0.00005 0.00052 -0.00161 -0.00109 3.14121 D36 0.00129 0.00002 0.00045 -0.00116 -0.00071 0.00057 D37 0.66893 -0.00020 0.00261 0.00468 0.00730 0.67623 D38 -1.33849 0.00056 0.01222 0.01003 0.02227 -1.31623 D39 -1.46946 -0.00055 0.00750 0.00613 0.01366 -1.45581 D40 2.80630 0.00021 0.01711 0.01148 0.02862 2.83492 D41 2.81570 -0.00009 0.00330 0.00782 0.01112 2.82682 D42 0.80828 0.00067 0.01292 0.01317 0.02609 0.83436 D43 0.87947 -0.00026 0.00812 0.01776 0.02582 0.90528 D44 -1.28420 -0.00015 0.00944 0.01963 0.02903 -1.25516 D45 2.98853 -0.00025 0.00868 0.01824 0.02687 3.01540 D46 -1.01900 0.00026 -0.00513 -0.01067 -0.01577 -1.03477 D47 0.92362 0.00000 -0.00458 -0.01196 -0.01652 0.90711 Item Value Threshold Converged? Maximum Force 0.005947 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.045668 0.001800 NO RMS Displacement 0.011988 0.001200 NO Predicted change in Energy=-7.195066D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.318813 -1.049832 0.047905 2 6 0 -3.926501 -1.043931 0.002758 3 6 0 -3.207836 0.169017 0.001570 4 6 0 -3.912775 1.380369 0.059501 5 6 0 -5.319085 1.364754 0.101372 6 6 0 -6.020490 0.160962 0.095225 7 1 0 -5.860507 -1.994126 0.044107 8 1 0 -3.387537 -1.989117 -0.037303 9 6 0 -1.719537 0.079778 -0.039301 10 6 0 -3.255871 2.733326 0.058120 11 1 0 -5.868931 2.304934 0.137896 12 1 0 -7.108091 0.161653 0.126131 13 16 0 -0.879700 1.655374 -0.463209 14 8 0 -1.862971 2.699788 0.382990 15 8 0 -1.058944 1.848542 -1.905114 16 1 0 -1.340594 -0.253441 0.946475 17 1 0 -1.397665 -0.685363 -0.774438 18 1 0 -3.364887 3.229173 -0.929738 19 1 0 -3.664020 3.394863 0.851271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393056 0.000000 3 C 2.438024 1.409867 0.000000 4 C 2.807660 2.425003 1.402735 0.000000 5 C 2.415178 2.784023 2.428399 1.407021 0.000000 6 C 1.400218 2.417665 2.814224 2.435302 1.393242 7 H 1.088640 2.155217 3.423107 3.896295 3.402719 8 H 2.149266 1.088790 2.165952 3.411551 3.872798 9 C 3.773382 2.476930 1.491533 2.551782 3.824618 10 C 4.309074 3.836728 2.565382 1.504000 2.476229 11 H 3.400762 3.873783 3.414989 2.165067 1.089771 12 H 2.162251 3.404580 3.902250 3.420490 2.156063 13 S 5.223515 4.097118 2.800981 3.090048 4.484569 14 O 5.110262 4.291639 2.891184 2.459107 3.715690 15 O 5.510112 4.497695 3.327760 3.496176 4.733798 16 H 4.155466 2.863982 2.134927 3.173668 4.377345 17 H 4.022995 2.669760 2.146829 3.359833 4.510827 18 H 4.804529 4.409578 3.202585 2.167222 2.891044 19 H 4.810307 4.526783 3.366924 2.178754 2.724506 6 7 8 9 10 6 C 0.000000 7 H 2.161622 0.000000 8 H 3.401889 2.474315 0.000000 9 C 4.303822 4.632026 2.657547 0.000000 10 C 3.776447 5.397511 4.725242 3.067756 0.000000 11 H 2.149746 4.300091 4.962549 4.711708 2.649144 12 H 1.088040 2.492102 4.300586 5.391714 4.632248 13 S 5.382643 6.195536 4.444430 1.835083 2.660818 14 O 4.879899 6.174784 4.948412 2.657697 1.430677 15 O 5.609476 6.451400 4.861964 2.654462 3.076299 16 H 4.774703 4.926852 2.858386 1.107423 3.657627 17 H 4.779444 4.722270 2.490529 1.108814 3.979135 18 H 4.185295 5.870208 5.294101 3.663161 1.110681 19 H 4.072183 5.875141 5.463813 3.945114 1.110543 11 12 13 14 15 11 H 0.000000 12 H 2.475745 0.000000 13 S 5.067118 6.432059 0.000000 14 O 4.032827 5.832614 1.665436 0.000000 15 O 5.245775 6.600282 1.465788 2.570311 0.000000 16 H 5.263546 5.840316 2.417273 3.051549 3.553761 17 H 5.455864 5.842724 2.417478 3.607686 2.795324 18 H 2.874768 4.953394 2.978363 2.063797 2.859174 19 H 2.560953 4.779237 3.536399 1.986503 4.095752 16 17 18 19 16 H 0.000000 17 H 1.775206 0.000000 18 H 4.443708 4.383797 0.000000 19 H 4.326372 4.942422 1.813539 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 2.983253 -0.855334 0.106220 2 6 0 1.740304 -1.444445 -0.114305 3 6 0 0.571929 -0.659591 -0.195717 4 6 0 0.674463 0.733192 -0.064157 5 6 0 1.933572 1.319101 0.161811 6 6 0 3.081529 0.534264 0.247541 7 1 0 3.876363 -1.474459 0.170845 8 1 0 1.670898 -2.525879 -0.219890 9 6 0 -0.713719 -1.374187 -0.442965 10 6 0 -0.500575 1.669839 -0.127361 11 1 0 2.014274 2.400207 0.272712 12 1 0 4.049470 0.998669 0.424316 13 16 0 -2.212608 -0.367017 -0.116670 14 8 0 -1.670520 1.090598 -0.712635 15 8 0 -2.357626 -0.295198 1.340157 16 1 0 -0.753585 -1.712320 -1.496750 17 1 0 -0.775342 -2.287687 0.182487 18 1 0 -0.771426 2.039558 0.884350 19 1 0 -0.308300 2.533954 -0.797914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1907465 0.7259438 0.6048366 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6874230606 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002264 -0.000211 -0.000608 Ang= 0.27 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) = -0.777617691983E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000386533 -0.000051347 -0.000019511 2 6 -0.000756952 -0.000145862 -0.000297576 3 6 0.001494345 -0.001079752 0.000048162 4 6 -0.001148865 0.001069687 0.000232882 5 6 -0.000347947 -0.000482183 -0.000039363 6 6 0.000120710 0.000282894 -0.000033828 7 1 -0.000105185 -0.000052278 0.000012828 8 1 0.000127482 0.000009238 -0.000007117 9 6 -0.000152279 0.003439844 -0.001263581 10 6 0.001656730 -0.000299838 0.000402880 11 1 0.000096773 0.000097556 0.000014140 12 1 -0.000094089 -0.000066029 0.000037409 13 16 0.002995628 -0.007216867 -0.002620970 14 8 -0.004569759 0.004033860 0.003049554 15 8 -0.000127821 0.000003242 0.000591010 16 1 0.000680005 0.000509242 0.000024689 17 1 0.000092086 -0.000110698 0.000178021 18 1 -0.000245841 -0.000056194 -0.000303044 19 1 -0.000101554 0.000115484 -0.000006586 ------------------------------------------------------------------- Cartesian Forces: Max 0.007216867 RMS 0.001563956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005957638 RMS 0.000748597 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -1.09D-04 DEPred=-7.20D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.3907D+00 3.1628D-01 Trust test= 1.52D+00 RLast= 1.05D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00340 0.01688 0.01865 0.01902 0.02025 Eigenvalues --- 0.02035 0.02124 0.02153 0.02206 0.02294 Eigenvalues --- 0.03296 0.04975 0.06439 0.06985 0.07806 Eigenvalues --- 0.08395 0.11875 0.12097 0.12577 0.14311 Eigenvalues --- 0.14527 0.16000 0.16003 0.16019 0.16528 Eigenvalues --- 0.19738 0.22000 0.22581 0.24035 0.24504 Eigenvalues --- 0.24784 0.33649 0.33684 0.33697 0.33752 Eigenvalues --- 0.36889 0.37182 0.37244 0.38243 0.39672 Eigenvalues --- 0.39787 0.40590 0.42119 0.42898 0.45568 Eigenvalues --- 0.48437 0.50175 0.51645 0.56495 0.68920 Eigenvalues --- 0.85668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-7.49037829D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.76865 -2.21230 0.44366 Iteration 1 RMS(Cart)= 0.01364320 RMS(Int)= 0.00012371 Iteration 2 RMS(Cart)= 0.00012612 RMS(Int)= 0.00004633 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 -0.00019 0.00154 0.00049 0.00204 2.63454 R2 2.64603 0.00014 -0.00171 -0.00064 -0.00233 2.64370 R3 2.05723 0.00010 0.00031 -0.00007 0.00024 2.05747 R4 2.66426 0.00033 -0.00209 -0.00052 -0.00261 2.66165 R5 2.05752 0.00006 -0.00030 0.00011 -0.00019 2.05732 R6 2.65079 0.00111 0.00345 -0.00010 0.00333 2.65412 R7 2.81859 -0.00024 0.00001 -0.00040 -0.00035 2.81824 R8 2.65888 0.00014 -0.00217 -0.00005 -0.00223 2.65665 R9 2.84215 0.00018 -0.00078 0.00033 -0.00049 2.84166 R10 2.63285 -0.00015 0.00146 0.00056 0.00203 2.63488 R11 2.05937 0.00004 -0.00014 0.00012 -0.00002 2.05935 R12 2.05610 0.00010 0.00039 -0.00007 0.00032 2.05642 R13 3.46780 -0.00346 -0.00825 -0.00506 -0.01328 3.45452 R14 2.09273 0.00010 0.00086 0.00104 0.00190 2.09462 R15 2.09536 -0.00001 -0.00081 0.00083 0.00001 2.09537 R16 2.70359 -0.00076 0.00151 -0.00015 0.00133 2.70492 R17 2.09888 0.00027 0.00117 0.00046 0.00163 2.10051 R18 2.09862 0.00010 -0.00126 0.00043 -0.00083 2.09779 R19 3.14722 0.00596 0.00959 0.00718 0.01675 3.16397 R20 2.76994 -0.00057 -0.00057 0.00018 -0.00039 2.76955 A1 2.09242 0.00012 0.00025 -0.00011 0.00015 2.09256 A2 2.09542 0.00001 -0.00157 -0.00003 -0.00160 2.09382 A3 2.09535 -0.00013 0.00132 0.00014 0.00145 2.09681 A4 2.10963 0.00013 -0.00041 0.00019 -0.00024 2.10939 A5 2.08548 0.00005 -0.00071 -0.00025 -0.00095 2.08453 A6 2.08805 -0.00019 0.00112 0.00006 0.00120 2.08925 A7 2.07916 -0.00034 0.00030 0.00012 0.00042 2.07957 A8 2.04562 0.00015 0.00320 -0.00025 0.00303 2.04865 A9 2.15826 0.00019 -0.00365 0.00012 -0.00355 2.15472 A10 2.08741 -0.00005 -0.00033 -0.00025 -0.00057 2.08684 A11 2.16193 -0.00044 -0.00330 -0.00005 -0.00348 2.15845 A12 2.03371 0.00049 0.00353 0.00032 0.00394 2.03765 A13 2.10905 0.00005 -0.00012 0.00023 0.00009 2.10913 A14 2.08946 -0.00016 0.00056 0.00011 0.00068 2.09014 A15 2.08468 0.00011 -0.00044 -0.00034 -0.00077 2.08391 A16 2.08864 0.00009 0.00038 -0.00016 0.00022 2.08886 A17 2.09720 -0.00011 0.00130 0.00011 0.00141 2.09861 A18 2.09735 0.00002 -0.00168 0.00005 -0.00163 2.09572 A19 1.99503 0.00116 0.00281 0.00393 0.00666 2.00170 A20 1.91246 0.00020 -0.00329 -0.00064 -0.00390 1.90855 A21 1.92742 -0.00024 0.00249 -0.00182 0.00066 1.92807 A22 1.88323 -0.00081 -0.00460 -0.00092 -0.00546 1.87777 A23 1.88228 -0.00049 0.00115 0.00098 0.00211 1.88439 A24 1.85793 0.00008 0.00122 -0.00189 -0.00063 1.85730 A25 1.98662 0.00005 -0.00314 0.00347 0.00008 1.98670 A26 1.93858 -0.00038 -0.00187 -0.00191 -0.00371 1.93487 A27 1.95485 0.00012 0.00363 -0.00129 0.00239 1.95725 A28 1.88388 0.00044 0.00043 -0.00103 -0.00051 1.88337 A29 1.78197 -0.00021 -0.00241 0.00235 0.00000 1.78196 A30 1.91050 0.00002 0.00349 -0.00138 0.00211 1.91262 A31 1.72224 -0.00057 -0.00486 0.00168 -0.00323 1.71901 A32 1.85920 -0.00001 0.00415 0.00241 0.00645 1.86565 A33 1.92301 -0.00019 -0.01385 -0.00231 -0.01613 1.90688 A34 2.06478 -0.00036 -0.01635 0.00501 -0.01145 2.05332 D1 -0.00196 0.00002 -0.00046 0.00023 -0.00023 -0.00219 D2 -3.13800 0.00009 -0.00016 -0.00109 -0.00125 -3.13925 D3 3.13720 -0.00002 0.00000 0.00090 0.00090 3.13809 D4 0.00116 0.00005 0.00030 -0.00042 -0.00012 0.00104 D5 -0.00379 -0.00005 0.00285 0.00093 0.00379 0.00000 D6 3.13685 -0.00001 0.00211 0.00166 0.00377 3.14062 D7 3.14024 -0.00001 0.00240 0.00026 0.00266 -3.14028 D8 -0.00231 0.00003 0.00165 0.00099 0.00265 0.00034 D9 0.01050 0.00007 -0.00391 -0.00174 -0.00565 0.00486 D10 3.13471 0.00021 -0.00911 -0.00220 -0.01130 3.12341 D11 -3.13665 0.00000 -0.00422 -0.00041 -0.00463 -3.14128 D12 -0.01244 0.00014 -0.00943 -0.00087 -0.01029 -0.02273 D13 -0.01323 -0.00014 0.00584 0.00208 0.00791 -0.00532 D14 -3.13674 -0.00019 0.01372 0.00087 0.01455 -3.12219 D15 -3.13624 -0.00028 0.01132 0.00257 0.01386 -3.12239 D16 0.02343 -0.00033 0.01921 0.00136 0.02050 0.04393 D17 2.88486 -0.00040 -0.00178 -0.00155 -0.00337 2.88149 D18 -1.28234 -0.00049 -0.00824 -0.00052 -0.00877 -1.29112 D19 0.75885 -0.00041 -0.00720 -0.00427 -0.01149 0.74736 D20 -0.27498 -0.00026 -0.00717 -0.00204 -0.00925 -0.28422 D21 1.84100 -0.00036 -0.01363 -0.00100 -0.01465 1.82636 D22 -2.40099 -0.00028 -0.01259 -0.00475 -0.01736 -2.41835 D23 0.00769 0.00012 -0.00352 -0.00094 -0.00446 0.00323 D24 -3.13260 0.00002 -0.00189 -0.00252 -0.00440 -3.13700 D25 3.13251 0.00015 -0.01090 0.00017 -0.01072 3.12178 D26 -0.00778 0.00005 -0.00926 -0.00140 -0.01066 -0.01845 D27 -0.30165 -0.00040 -0.03696 0.00598 -0.03101 -0.33266 D28 1.82888 -0.00007 -0.04013 0.00571 -0.03444 1.79444 D29 -2.31205 -0.00023 -0.03431 0.00160 -0.03269 -2.34473 D30 2.85752 -0.00044 -0.02927 0.00481 -0.02450 2.83301 D31 -1.29515 -0.00011 -0.03244 0.00454 -0.02793 -1.32308 D32 0.84711 -0.00027 -0.02661 0.00043 -0.02618 0.82094 D33 0.00091 -0.00002 -0.00087 -0.00058 -0.00145 -0.00054 D34 -3.13972 -0.00007 -0.00013 -0.00131 -0.00144 -3.14116 D35 3.14121 0.00008 -0.00250 0.00099 -0.00151 3.13970 D36 0.00057 0.00003 -0.00176 0.00027 -0.00149 -0.00092 D37 0.67623 -0.00021 0.00999 -0.00547 0.00452 0.68075 D38 -1.31623 0.00022 0.02570 -0.00435 0.02139 -1.29484 D39 -1.45581 -0.00064 0.01577 -0.00659 0.00914 -1.44666 D40 2.83492 -0.00021 0.03148 -0.00546 0.02601 2.86093 D41 2.82682 -0.00009 0.01597 -0.00441 0.01156 2.83838 D42 0.83436 0.00034 0.03168 -0.00329 0.02843 0.86279 D43 0.90528 -0.00022 0.03658 -0.01488 0.02170 0.92698 D44 -1.25516 -0.00009 0.04079 -0.01402 0.02680 -1.22836 D45 3.01540 -0.00019 0.03780 -0.01315 0.02463 3.04003 D46 -1.03477 0.00020 -0.02214 0.01445 -0.00760 -1.04237 D47 0.90711 -0.00013 -0.02408 0.01717 -0.00678 0.90033 Item Value Threshold Converged? Maximum Force 0.005958 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.053372 0.001800 NO RMS Displacement 0.013665 0.001200 NO Predicted change in Energy=-7.021960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.320348 -1.049979 0.043204 2 6 0 -3.927201 -1.044170 -0.008989 3 6 0 -3.209081 0.167482 -0.003625 4 6 0 -3.914228 1.380405 0.061217 5 6 0 -5.319026 1.364212 0.112902 6 6 0 -6.020861 0.159438 0.104474 7 1 0 -5.860939 -1.995022 0.034984 8 1 0 -3.389724 -1.989627 -0.058732 9 6 0 -1.720536 0.082647 -0.037717 10 6 0 -3.252950 2.730882 0.048694 11 1 0 -5.869427 2.303635 0.158931 12 1 0 -7.108333 0.161506 0.144489 13 16 0 -0.875865 1.648892 -0.456281 14 8 0 -1.864510 2.698163 0.395128 15 8 0 -1.066085 1.864512 -1.893379 16 1 0 -1.348440 -0.243921 0.954003 17 1 0 -1.392577 -0.687716 -0.764672 18 1 0 -3.344555 3.207189 -0.951441 19 1 0 -3.670068 3.408194 0.823027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394136 0.000000 3 C 2.437592 1.408484 0.000000 4 C 2.807893 2.425626 1.404500 0.000000 5 C 2.415197 2.784302 2.428499 1.405841 0.000000 6 C 1.398986 2.417634 2.813868 2.435268 1.394318 7 H 1.088766 2.155317 3.422026 3.896649 3.403555 8 H 2.149567 1.088689 2.165360 3.412712 3.872970 9 C 3.774657 2.477885 1.491350 2.550735 3.822855 10 C 4.309186 3.835227 2.564310 1.503741 2.478020 11 H 3.400237 3.874047 3.415701 2.164417 1.089760 12 H 2.162139 3.405409 3.902069 3.419788 2.156181 13 S 5.223679 4.094302 2.800602 3.093790 4.488506 14 O 5.110307 4.292210 2.893306 2.459538 3.713860 15 O 5.508482 4.494145 3.323178 3.488083 4.728950 16 H 4.153955 2.866664 2.132672 3.165244 4.365672 17 H 4.026324 2.668789 2.147147 3.364215 4.516364 18 H 4.797557 4.393375 3.186931 2.164981 2.903089 19 H 4.817350 4.536730 3.376104 2.179885 2.720516 6 7 8 9 10 6 C 0.000000 7 H 2.161504 0.000000 8 H 3.401176 2.472997 0.000000 9 C 4.303360 4.633025 2.661005 0.000000 10 C 3.778462 5.397774 4.723712 3.060867 0.000000 11 H 2.150228 4.300452 4.962701 4.710069 2.653421 12 H 1.088210 2.493711 4.300782 5.391453 4.634097 13 S 5.385527 6.194385 4.440309 1.828055 2.660119 14 O 4.879022 6.174717 4.950519 2.654996 1.431381 15 O 5.607896 6.450210 4.860001 2.654586 3.050348 16 H 4.766122 4.926824 2.870534 1.108428 3.646395 17 H 4.784777 4.723849 2.486346 1.108820 3.976099 18 H 4.191223 5.862441 5.273126 3.638006 1.111544 19 H 4.073937 5.883508 5.476546 3.949787 1.110104 11 12 13 14 15 11 H 0.000000 12 H 2.474634 0.000000 13 S 5.073739 6.435596 0.000000 14 O 4.031228 5.830534 1.674301 0.000000 15 O 5.241841 6.600144 1.465580 2.563146 0.000000 16 H 5.249905 5.830614 2.407274 3.038836 3.554264 17 H 5.462912 5.849582 2.412848 3.609991 2.809705 18 H 2.902466 4.964199 2.961064 2.064676 2.807393 19 H 2.549167 4.777349 3.541093 1.986777 4.067253 16 17 18 19 16 H 0.000000 17 H 1.775598 0.000000 18 H 4.418750 4.360663 0.000000 19 H 4.329556 4.948155 1.815240 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 2.983844 -0.854322 0.109074 2 6 0 1.739110 -1.445201 -0.103329 3 6 0 0.572289 -0.660977 -0.189042 4 6 0 0.674880 0.734131 -0.063468 5 6 0 1.934414 1.320558 0.151165 6 6 0 3.083328 0.535236 0.237114 7 1 0 3.876021 -1.474745 0.176190 8 1 0 1.670049 -2.527416 -0.199691 9 6 0 -0.714489 -1.371350 -0.441424 10 6 0 -0.505156 1.664801 -0.114506 11 1 0 2.017011 2.402369 0.253341 12 1 0 4.051946 1.002305 0.403928 13 16 0 -2.212780 -0.374864 -0.119046 14 8 0 -1.668795 1.090638 -0.718769 15 8 0 -2.355213 -0.278583 1.336416 16 1 0 -0.751610 -1.699278 -1.499581 17 1 0 -0.776683 -2.291500 0.174155 18 1 0 -0.783485 2.007367 0.905646 19 1 0 -0.316024 2.545029 -0.763934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1953576 0.7261586 0.6049739 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7653333704 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001032 -0.000053 -0.000091 Ang= 0.12 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) = -0.778980885250E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000767612 -0.000431652 -0.000038933 2 6 -0.001022299 -0.000365425 -0.000192818 3 6 0.000945726 0.000153655 0.000179379 4 6 -0.000550434 0.000080403 0.000100282 5 6 -0.000558582 -0.000546496 -0.000077709 6 6 -0.000021325 0.000817590 0.000008814 7 1 -0.000136752 0.000034150 0.000000693 8 1 0.000162441 -0.000018027 0.000015072 9 6 -0.000194154 0.001563731 -0.000608061 10 6 0.002367250 0.000049488 0.000214923 11 1 0.000098631 0.000111364 -0.000012277 12 1 -0.000021978 -0.000135095 -0.000001271 13 16 0.001559126 -0.003400584 -0.001843035 14 8 -0.003769738 0.002313656 0.002206120 15 8 0.000228212 -0.000313395 -0.000056024 16 1 0.000577238 0.000130922 0.000065224 17 1 0.000045730 -0.000267177 0.000070734 18 1 -0.000372990 0.000058622 -0.000015131 19 1 -0.000103714 0.000164270 -0.000015983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003769738 RMS 0.000988807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003847467 RMS 0.000474815 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.36D-04 DEPred=-7.02D-05 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.3907D+00 3.3948D-01 Trust test= 1.94D+00 RLast= 1.13D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00334 0.01684 0.01849 0.01917 0.02024 Eigenvalues --- 0.02043 0.02123 0.02153 0.02203 0.02293 Eigenvalues --- 0.03323 0.05111 0.06710 0.07127 0.07960 Eigenvalues --- 0.08785 0.11837 0.11986 0.12449 0.13557 Eigenvalues --- 0.14360 0.16000 0.16001 0.16006 0.16342 Eigenvalues --- 0.19629 0.22000 0.22585 0.23009 0.24187 Eigenvalues --- 0.24708 0.33651 0.33682 0.33686 0.33748 Eigenvalues --- 0.36719 0.37066 0.37245 0.38208 0.39331 Eigenvalues --- 0.39844 0.39916 0.41547 0.42887 0.46223 Eigenvalues --- 0.48442 0.50226 0.51655 0.53877 0.59188 Eigenvalues --- 0.72731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-3.50065908D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68567 -0.57039 -0.53441 0.41913 Iteration 1 RMS(Cart)= 0.00624863 RMS(Int)= 0.00003999 Iteration 2 RMS(Cart)= 0.00002967 RMS(Int)= 0.00003086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63454 -0.00040 -0.00034 -0.00032 -0.00067 2.63386 R2 2.64370 0.00045 0.00013 0.00048 0.00060 2.64430 R3 2.05747 0.00004 0.00042 -0.00019 0.00022 2.05769 R4 2.66165 0.00057 0.00028 0.00035 0.00062 2.66227 R5 2.05732 0.00010 0.00023 0.00009 0.00032 2.05764 R6 2.65412 0.00041 0.00237 -0.00067 0.00171 2.65583 R7 2.81824 -0.00007 -0.00235 0.00051 -0.00185 2.81639 R8 2.65665 0.00027 -0.00033 0.00001 -0.00032 2.65634 R9 2.84166 0.00043 0.00003 0.00080 0.00086 2.84251 R10 2.63488 -0.00035 -0.00019 -0.00029 -0.00048 2.63440 R11 2.05935 0.00005 0.00021 -0.00004 0.00017 2.05952 R12 2.05642 0.00002 0.00041 -0.00023 0.00018 2.05660 R13 3.45452 -0.00148 -0.00468 -0.00110 -0.00580 3.44872 R14 2.09462 0.00021 0.00106 0.00053 0.00159 2.09622 R15 2.09537 0.00015 0.00006 0.00040 0.00046 2.09583 R16 2.70492 -0.00139 -0.00251 -0.00209 -0.00459 2.70033 R17 2.10051 0.00007 0.00153 -0.00041 0.00111 2.10163 R18 2.09779 0.00013 0.00058 -0.00026 0.00032 2.09811 R19 3.16397 0.00385 0.01197 0.00309 0.01505 3.17902 R20 2.76955 -0.00002 -0.00149 0.00045 -0.00105 2.76850 A1 2.09256 0.00006 0.00016 0.00000 0.00016 2.09272 A2 2.09382 0.00011 0.00046 0.00019 0.00066 2.09447 A3 2.09681 -0.00017 -0.00063 -0.00019 -0.00082 2.09599 A4 2.10939 0.00008 0.00051 -0.00026 0.00025 2.10965 A5 2.08453 0.00010 0.00092 -0.00006 0.00086 2.08540 A6 2.08925 -0.00017 -0.00143 0.00031 -0.00111 2.08814 A7 2.07957 -0.00023 -0.00099 0.00020 -0.00077 2.07880 A8 2.04865 0.00002 0.00266 -0.00066 0.00201 2.05066 A9 2.15472 0.00022 -0.00174 0.00046 -0.00119 2.15352 A10 2.08684 0.00001 0.00014 0.00016 0.00026 2.08710 A11 2.15845 -0.00019 -0.00368 0.00007 -0.00355 2.15490 A12 2.03765 0.00018 0.00344 -0.00022 0.00315 2.04081 A13 2.10913 0.00004 0.00015 -0.00017 0.00000 2.10913 A14 2.09014 -0.00017 -0.00134 0.00017 -0.00117 2.08897 A15 2.08391 0.00013 0.00119 -0.00001 0.00117 2.08508 A16 2.08886 0.00005 0.00004 0.00006 0.00011 2.08897 A17 2.09861 -0.00016 -0.00052 -0.00026 -0.00079 2.09782 A18 2.09572 0.00011 0.00048 0.00020 0.00068 2.09640 A19 2.00170 0.00032 0.00591 -0.00154 0.00436 2.00606 A20 1.90855 0.00024 0.00420 -0.00090 0.00331 1.91186 A21 1.92807 -0.00004 0.00005 -0.00017 -0.00014 1.92794 A22 1.87777 -0.00032 -0.01088 0.00220 -0.00863 1.86914 A23 1.88439 -0.00015 0.00053 0.00187 0.00235 1.88674 A24 1.85730 -0.00008 -0.00061 -0.00139 -0.00196 1.85534 A25 1.98670 0.00005 0.00196 -0.00113 0.00089 1.98759 A26 1.93487 -0.00022 -0.00442 0.00065 -0.00372 1.93116 A27 1.95725 0.00004 0.00043 0.00029 0.00068 1.95793 A28 1.88337 0.00037 0.00243 0.00136 0.00378 1.88715 A29 1.78196 -0.00011 -0.00001 0.00050 0.00046 1.78242 A30 1.91262 -0.00011 0.00000 -0.00173 -0.00171 1.91091 A31 1.71901 -0.00031 -0.00454 -0.00062 -0.00508 1.71393 A32 1.86565 -0.00006 0.00221 0.00106 0.00321 1.86886 A33 1.90688 0.00029 -0.00181 0.00091 -0.00094 1.90594 A34 2.05332 -0.00027 -0.00393 -0.00213 -0.00603 2.04730 D1 -0.00219 0.00001 0.00115 -0.00052 0.00064 -0.00155 D2 -3.13925 0.00006 -0.00020 0.00003 -0.00015 -3.13939 D3 3.13809 -0.00003 0.00166 -0.00127 0.00039 3.13849 D4 0.00104 0.00003 0.00031 -0.00071 -0.00039 0.00064 D5 0.00000 -0.00005 0.00187 -0.00018 0.00168 0.00168 D6 3.14062 -0.00002 0.00174 -0.00054 0.00119 -3.14137 D7 -3.14028 -0.00001 0.00135 0.00057 0.00193 -3.13836 D8 0.00034 0.00002 0.00123 0.00021 0.00144 0.00177 D9 0.00486 0.00008 -0.00436 0.00068 -0.00368 0.00118 D10 3.12341 0.00016 -0.00183 0.00061 -0.00119 3.12222 D11 -3.14128 0.00002 -0.00300 0.00012 -0.00289 3.13901 D12 -0.02273 0.00011 -0.00048 0.00005 -0.00040 -0.02313 D13 -0.00532 -0.00012 0.00451 -0.00013 0.00438 -0.00094 D14 -3.12219 -0.00017 0.01068 -0.00027 0.01035 -3.11185 D15 -3.12239 -0.00021 0.00172 -0.00004 0.00169 -3.12070 D16 0.04393 -0.00026 0.00789 -0.00018 0.00765 0.05158 D17 2.88149 -0.00032 -0.00698 -0.00100 -0.00802 2.87347 D18 -1.29112 -0.00034 -0.01387 0.00012 -0.01375 -1.30487 D19 0.74736 -0.00032 -0.01201 -0.00221 -0.01423 0.73313 D20 -0.28422 -0.00024 -0.00426 -0.00107 -0.00540 -0.28963 D21 1.82636 -0.00026 -0.01115 0.00005 -0.01113 1.81522 D22 -2.41835 -0.00024 -0.00928 -0.00228 -0.01162 -2.42997 D23 0.00323 0.00008 -0.00155 -0.00058 -0.00213 0.00110 D24 -3.13700 0.00003 -0.00151 0.00029 -0.00123 -3.13823 D25 3.12178 0.00012 -0.00736 -0.00044 -0.00780 3.11399 D26 -0.01845 0.00007 -0.00732 0.00042 -0.00690 -0.02534 D27 -0.33266 -0.00019 -0.01267 -0.00160 -0.01426 -0.34692 D28 1.79444 0.00016 -0.01138 -0.00014 -0.01148 1.78296 D29 -2.34473 -0.00012 -0.01422 -0.00169 -0.01590 -2.36064 D30 2.83301 -0.00025 -0.00664 -0.00174 -0.00841 2.82460 D31 -1.32308 0.00010 -0.00536 -0.00028 -0.00562 -1.32870 D32 0.82094 -0.00017 -0.00820 -0.00183 -0.01005 0.81089 D33 -0.00054 0.00001 -0.00167 0.00074 -0.00093 -0.00147 D34 -3.14116 -0.00003 -0.00154 0.00110 -0.00045 3.14158 D35 3.13970 0.00006 -0.00170 -0.00013 -0.00184 3.13787 D36 -0.00092 0.00002 -0.00158 0.00023 -0.00135 -0.00227 D37 0.68075 -0.00001 0.00118 0.00280 0.00396 0.68472 D38 -1.29484 -0.00018 0.00431 0.00175 0.00605 -1.28878 D39 -1.44666 -0.00029 -0.00008 0.00335 0.00323 -1.44343 D40 2.86093 -0.00046 0.00305 0.00230 0.00533 2.86626 D41 2.83838 0.00004 0.00571 0.00294 0.00865 2.84703 D42 0.86279 -0.00013 0.00884 0.00189 0.01075 0.87353 D43 0.92698 -0.00005 0.00927 0.00358 0.01294 0.93992 D44 -1.22836 -0.00008 0.01175 0.00250 0.01430 -1.21406 D45 3.04003 -0.00005 0.01080 0.00367 0.01453 3.05455 D46 -1.04237 -0.00016 -0.00160 -0.00490 -0.00646 -1.04882 D47 0.90033 -0.00028 -0.00171 -0.00374 -0.00540 0.89493 Item Value Threshold Converged? Maximum Force 0.003847 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.021650 0.001800 NO RMS Displacement 0.006255 0.001200 NO Predicted change in Energy=-2.476199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.320937 -1.050146 0.039300 2 6 0 -3.928189 -1.044281 -0.013976 3 6 0 -3.209375 0.167294 -0.002193 4 6 0 -3.915521 1.380514 0.065793 5 6 0 -5.320072 1.363857 0.119438 6 6 0 -6.021565 0.159207 0.107386 7 1 0 -5.862369 -1.994790 0.026451 8 1 0 -3.389993 -1.989236 -0.068908 9 6 0 -1.721667 0.085040 -0.036334 10 6 0 -3.250457 2.729562 0.046873 11 1 0 -5.869555 2.303741 0.169010 12 1 0 -7.109058 0.160163 0.149380 13 16 0 -0.874200 1.645333 -0.458074 14 8 0 -1.866549 2.697296 0.401368 15 8 0 -1.067265 1.865405 -1.893552 16 1 0 -1.344707 -0.232464 0.957432 17 1 0 -1.392708 -0.691404 -0.756713 18 1 0 -3.339271 3.196495 -0.958575 19 1 0 -3.671296 3.415136 0.812109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393779 0.000000 3 C 2.437739 1.408810 0.000000 4 C 2.807846 2.426140 1.405406 0.000000 5 C 2.415332 2.784648 2.429320 1.405673 0.000000 6 C 1.399303 2.417713 2.814335 2.434900 1.394065 7 H 1.088884 2.155495 3.422544 3.896722 3.403417 8 H 2.149917 1.088858 2.165109 3.413142 3.873488 9 C 3.774800 2.478832 1.490372 2.549839 3.822062 10 C 4.309656 3.834699 2.563067 1.504194 2.480670 11 H 3.400936 3.874486 3.416178 2.163620 1.089849 12 H 2.162023 3.405188 3.902634 3.419784 2.156443 13 S 5.223643 4.093665 2.800976 3.097450 4.492051 14 O 5.109521 4.292117 2.892568 2.458620 3.712730 15 O 5.507275 4.492656 3.324072 3.490947 4.731812 16 H 4.161968 2.876988 2.134871 3.163195 4.365089 17 H 4.024092 2.665491 2.146379 3.366592 4.518398 18 H 4.791317 4.384436 3.179245 2.163142 2.905899 19 H 4.822581 4.542556 3.380079 2.180899 2.721397 6 7 8 9 10 6 C 0.000000 7 H 2.161389 0.000000 8 H 3.401773 2.474221 0.000000 9 C 4.302938 4.634119 2.662141 0.000000 10 C 3.780135 5.398334 4.722280 3.055751 0.000000 11 H 2.150797 4.300901 4.963314 4.708479 2.656297 12 H 1.088305 2.492623 4.301048 5.391115 4.636930 13 S 5.387362 6.194117 4.437426 1.824987 2.660285 14 O 4.877753 6.174368 4.950315 2.652631 1.428954 15 O 5.608917 6.448298 4.856196 2.654656 3.046038 16 H 4.769589 4.937792 2.884929 1.109269 3.637939 17 H 4.785031 4.721232 2.479232 1.109065 3.974920 18 H 4.189999 5.855403 5.261738 3.626062 1.112133 19 H 4.076943 5.889428 5.482934 3.951006 1.110272 11 12 13 14 15 11 H 0.000000 12 H 2.476223 0.000000 13 S 5.077431 6.438026 0.000000 14 O 4.029012 5.829618 1.682267 0.000000 15 O 5.244835 6.601870 1.465027 2.568571 0.000000 16 H 5.246732 5.833940 2.398156 3.027378 3.550512 17 H 5.465347 5.850028 2.412130 3.612334 2.817017 18 H 2.910463 4.965700 2.955195 2.065806 2.794279 19 H 2.545804 4.780405 3.545322 1.985224 4.062419 16 17 18 19 16 H 0.000000 17 H 1.775169 0.000000 18 H 4.405353 4.352656 0.000000 19 H 4.328870 4.951448 1.814763 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 2.982789 -0.856569 0.111340 2 6 0 1.737810 -1.446041 -0.101193 3 6 0 0.571896 -0.660392 -0.191449 4 6 0 0.676661 0.735437 -0.065552 5 6 0 1.936882 1.320250 0.148348 6 6 0 3.084372 0.533472 0.235904 7 1 0 3.874429 -1.477615 0.181684 8 1 0 1.666378 -2.528491 -0.195064 9 6 0 -0.715774 -1.366655 -0.445043 10 6 0 -0.506446 1.663328 -0.108882 11 1 0 2.019732 2.402239 0.249380 12 1 0 4.054119 0.998766 0.401734 13 16 0 -2.213721 -0.376831 -0.117970 14 8 0 -1.665480 1.094673 -0.721402 15 8 0 -2.355173 -0.278400 1.336886 16 1 0 -0.761159 -1.685782 -1.506446 17 1 0 -0.775775 -2.293230 0.161492 18 1 0 -0.783644 1.993472 0.916304 19 1 0 -0.318459 2.552764 -0.746272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1945807 0.7259553 0.6049152 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7513612853 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000559 -0.000025 0.000240 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779593955455E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000351954 -0.000247325 -0.000027149 2 6 -0.000321964 -0.000169908 -0.000009804 3 6 -0.000281028 0.000680685 0.000091331 4 6 0.000159711 -0.000621439 -0.000086328 5 6 -0.000287595 -0.000163805 -0.000077805 6 6 -0.000055239 0.000422701 0.000031299 7 1 -0.000054710 0.000059493 0.000005336 8 1 0.000044253 0.000007489 0.000029414 9 6 0.000687259 0.000566890 -0.000127748 10 6 0.000994207 0.000223449 0.000012708 11 1 0.000026161 0.000026544 0.000004648 12 1 0.000028749 -0.000076006 -0.000010664 13 16 0.000262810 -0.001189126 -0.000751008 14 8 -0.001358693 0.000834145 0.000919988 15 8 0.000135260 -0.000114828 -0.000241418 16 1 0.000005512 -0.000220290 0.000100746 17 1 0.000030914 -0.000210869 0.000002047 18 1 -0.000215924 0.000092562 0.000133043 19 1 -0.000151638 0.000099640 0.000001364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358693 RMS 0.000401481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001523438 RMS 0.000201639 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -6.13D-05 DEPred=-2.48D-05 R= 2.48D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-02 DXNew= 2.3907D+00 1.7399D-01 Trust test= 2.48D+00 RLast= 5.80D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00389 0.01702 0.01806 0.01910 0.02022 Eigenvalues --- 0.02031 0.02124 0.02153 0.02202 0.02291 Eigenvalues --- 0.03334 0.05099 0.06433 0.06750 0.07607 Eigenvalues --- 0.08371 0.11755 0.12125 0.12257 0.13351 Eigenvalues --- 0.14325 0.15891 0.16000 0.16006 0.16061 Eigenvalues --- 0.19553 0.22000 0.22409 0.22624 0.24150 Eigenvalues --- 0.24693 0.32389 0.33651 0.33684 0.33713 Eigenvalues --- 0.33824 0.36924 0.37251 0.37323 0.38803 Eigenvalues --- 0.39772 0.39827 0.41059 0.42918 0.44279 Eigenvalues --- 0.46068 0.48442 0.50290 0.51616 0.57658 Eigenvalues --- 0.70807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.44813329D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.22873 -1.71071 -0.25432 1.31759 -0.58130 Iteration 1 RMS(Cart)= 0.00237490 RMS(Int)= 0.00003891 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00003873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63386 -0.00019 -0.00058 -0.00017 -0.00075 2.63311 R2 2.64430 0.00019 0.00071 0.00011 0.00081 2.64511 R3 2.05769 -0.00002 -0.00021 0.00010 -0.00011 2.05758 R4 2.66227 0.00021 0.00065 0.00016 0.00082 2.66308 R5 2.05764 0.00001 0.00022 -0.00015 0.00007 2.05772 R6 2.65583 -0.00026 -0.00080 -0.00025 -0.00105 2.65478 R7 2.81639 0.00033 0.00004 0.00085 0.00087 2.81726 R8 2.65634 0.00018 0.00023 0.00040 0.00062 2.65696 R9 2.84251 0.00030 0.00119 0.00008 0.00127 2.84378 R10 2.63440 -0.00020 -0.00047 -0.00028 -0.00076 2.63364 R11 2.05952 0.00001 0.00004 0.00000 0.00004 2.05956 R12 2.05660 -0.00003 -0.00027 0.00014 -0.00013 2.05647 R13 3.44872 -0.00047 -0.00234 -0.00051 -0.00285 3.44588 R14 2.09622 0.00016 0.00098 -0.00003 0.00096 2.09717 R15 2.09583 0.00016 0.00080 -0.00001 0.00079 2.09662 R16 2.70033 -0.00053 -0.00333 0.00026 -0.00306 2.69727 R17 2.10163 -0.00006 -0.00024 0.00007 -0.00017 2.10145 R18 2.09811 0.00012 0.00007 0.00045 0.00052 2.09863 R19 3.17902 0.00152 0.00657 0.00060 0.00719 3.18621 R20 2.76850 0.00020 0.00035 -0.00044 -0.00009 2.76841 A1 2.09272 0.00000 -0.00003 0.00006 0.00004 2.09276 A2 2.09447 0.00008 0.00054 0.00029 0.00083 2.09530 A3 2.09599 -0.00008 -0.00052 -0.00035 -0.00087 2.09512 A4 2.10965 0.00003 -0.00012 0.00015 0.00004 2.10969 A5 2.08540 0.00003 0.00017 0.00024 0.00040 2.08580 A6 2.08814 -0.00006 -0.00005 -0.00038 -0.00044 2.08770 A7 2.07880 -0.00005 0.00004 -0.00025 -0.00023 2.07857 A8 2.05066 -0.00019 -0.00069 0.00005 -0.00071 2.04996 A9 2.15352 0.00023 0.00082 0.00021 0.00096 2.15448 A10 2.08710 0.00005 0.00017 0.00016 0.00036 2.08745 A11 2.15490 0.00008 -0.00021 0.00004 -0.00015 2.15475 A12 2.04081 -0.00012 -0.00001 -0.00018 -0.00019 2.04062 A13 2.10913 0.00000 -0.00009 -0.00003 -0.00012 2.10901 A14 2.08897 -0.00004 -0.00013 -0.00026 -0.00038 2.08859 A15 2.08508 0.00004 0.00022 0.00028 0.00051 2.08559 A16 2.08897 -0.00002 0.00001 -0.00009 -0.00009 2.08888 A17 2.09782 -0.00007 -0.00059 -0.00021 -0.00080 2.09702 A18 2.09640 0.00009 0.00058 0.00030 0.00088 2.09728 A19 2.00606 -0.00021 -0.00020 -0.00074 -0.00089 2.00517 A20 1.91186 -0.00004 0.00011 0.00005 0.00013 1.91200 A21 1.92794 0.00006 -0.00095 0.00033 -0.00061 1.92733 A22 1.86914 0.00026 0.00089 0.00089 0.00171 1.87085 A23 1.88674 0.00006 0.00239 -0.00038 0.00207 1.88881 A24 1.85534 -0.00011 -0.00234 -0.00011 -0.00251 1.85284 A25 1.98759 -0.00013 0.00021 -0.00004 0.00027 1.98786 A26 1.93116 -0.00002 -0.00021 -0.00054 -0.00086 1.93030 A27 1.95793 0.00000 -0.00036 -0.00066 -0.00102 1.95692 A28 1.88715 0.00019 0.00192 0.00095 0.00283 1.88998 A29 1.78242 0.00010 0.00142 0.00064 0.00205 1.78447 A30 1.91091 -0.00012 -0.00287 -0.00022 -0.00312 1.90779 A31 1.71393 0.00000 -0.00062 -0.00004 -0.00070 1.71322 A32 1.86886 0.00006 0.00163 -0.00060 0.00115 1.87001 A33 1.90594 0.00018 0.00207 -0.00024 0.00185 1.90779 A34 2.04730 -0.00014 -0.00014 -0.00079 -0.00090 2.04640 D1 -0.00155 0.00000 -0.00027 0.00032 0.00004 -0.00152 D2 -3.13939 0.00001 -0.00019 -0.00042 -0.00063 -3.14002 D3 3.13849 -0.00001 -0.00101 0.00105 0.00003 3.13852 D4 0.00064 0.00000 -0.00093 0.00031 -0.00064 0.00001 D5 0.00168 -0.00002 -0.00002 -0.00012 -0.00013 0.00155 D6 -3.14137 -0.00001 -0.00023 0.00026 0.00004 -3.14133 D7 -3.13836 -0.00001 0.00073 -0.00084 -0.00013 -3.13849 D8 0.00177 0.00000 0.00051 -0.00046 0.00004 0.00182 D9 0.00118 0.00004 0.00006 0.00021 0.00027 0.00145 D10 3.12222 0.00006 0.00116 0.00045 0.00158 3.12379 D11 3.13901 0.00003 -0.00001 0.00095 0.00094 3.13995 D12 -0.02313 0.00004 0.00108 0.00119 0.00224 -0.02089 D13 -0.00094 -0.00006 0.00045 -0.00093 -0.00047 -0.00141 D14 -3.11185 -0.00010 0.00018 -0.00142 -0.00115 -3.11300 D15 -3.12070 -0.00007 -0.00066 -0.00119 -0.00184 -3.12254 D16 0.05158 -0.00011 -0.00093 -0.00167 -0.00252 0.04906 D17 2.87347 -0.00014 -0.00286 -0.00022 -0.00303 2.87044 D18 -1.30487 0.00001 -0.00179 0.00047 -0.00132 -1.30619 D19 0.73313 -0.00011 -0.00523 0.00056 -0.00465 0.72848 D20 -0.28963 -0.00013 -0.00179 0.00002 -0.00168 -0.29131 D21 1.81522 0.00002 -0.00073 0.00072 0.00003 1.81525 D22 -2.42997 -0.00010 -0.00417 0.00081 -0.00330 -2.43326 D23 0.00110 0.00003 -0.00076 0.00115 0.00038 0.00149 D24 -3.13823 0.00000 -0.00026 -0.00015 -0.00041 -3.13863 D25 3.11399 0.00008 -0.00059 0.00161 0.00102 3.11500 D26 -0.02534 0.00004 -0.00009 0.00031 0.00023 -0.02512 D27 -0.34692 -0.00001 0.00163 0.00144 0.00308 -0.34384 D28 1.78296 0.00013 0.00411 0.00225 0.00633 1.78929 D29 -2.36064 -0.00004 -0.00010 0.00110 0.00097 -2.35967 D30 2.82460 -0.00005 0.00140 0.00096 0.00241 2.82701 D31 -1.32870 0.00009 0.00388 0.00177 0.00566 -1.32304 D32 0.81089 -0.00009 -0.00033 0.00062 0.00030 0.81119 D33 -0.00147 0.00001 0.00054 -0.00062 -0.00008 -0.00155 D34 3.14158 -0.00001 0.00075 -0.00100 -0.00025 3.14134 D35 3.13787 0.00004 0.00003 0.00067 0.00071 3.13858 D36 -0.00227 0.00002 0.00024 0.00030 0.00054 -0.00173 D37 0.68472 0.00007 0.00114 0.00144 0.00259 0.68731 D38 -1.28878 -0.00014 -0.00134 0.00189 0.00053 -1.28825 D39 -1.44343 0.00008 0.00050 0.00120 0.00174 -1.44169 D40 2.86626 -0.00014 -0.00198 0.00165 -0.00032 2.86593 D41 2.84703 0.00005 0.00172 0.00106 0.00279 2.84982 D42 0.87353 -0.00017 -0.00076 0.00151 0.00073 0.87426 D43 0.93992 -0.00007 -0.00166 0.00005 -0.00170 0.93822 D44 -1.21406 -0.00010 -0.00288 0.00006 -0.00289 -1.21695 D45 3.05455 -0.00008 -0.00107 -0.00036 -0.00146 3.05309 D46 -1.04882 -0.00023 -0.00019 -0.00160 -0.00190 -1.05073 D47 0.89493 -0.00012 0.00207 -0.00236 -0.00040 0.89453 Item Value Threshold Converged? Maximum Force 0.001523 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.007710 0.001800 NO RMS Displacement 0.002375 0.001200 NO Predicted change in Energy=-3.538136D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.320088 -1.049854 0.038578 2 6 0 -3.927691 -1.043808 -0.013469 3 6 0 -3.208785 0.168213 -0.001278 4 6 0 -3.915093 1.380723 0.066177 5 6 0 -5.320029 1.364126 0.118365 6 6 0 -6.021206 0.159761 0.105810 7 1 0 -5.862133 -1.994077 0.025504 8 1 0 -3.388893 -1.988536 -0.067136 9 6 0 -1.720684 0.085068 -0.036222 10 6 0 -3.249863 2.730463 0.049056 11 1 0 -5.869150 2.304250 0.167916 12 1 0 -7.108666 0.159664 0.146857 13 16 0 -0.874814 1.643341 -0.462088 14 8 0 -1.867105 2.698057 0.401493 15 8 0 -1.068954 1.861720 -1.897632 16 1 0 -1.343025 -0.232076 0.957959 17 1 0 -1.393171 -0.694868 -0.754126 18 1 0 -3.343223 3.199936 -0.954695 19 1 0 -3.672180 3.414617 0.815148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393383 0.000000 3 C 2.437802 1.409244 0.000000 4 C 2.807575 2.425871 1.404850 0.000000 5 C 2.415298 2.784624 2.429378 1.406003 0.000000 6 C 1.399734 2.417770 2.814472 2.434754 1.393664 7 H 1.088826 2.155597 3.422933 3.896395 3.402944 8 H 2.149841 1.088896 2.165257 3.412706 3.873504 9 C 3.774831 2.479064 1.490831 2.550420 3.822979 10 C 4.310074 3.835163 2.563074 1.504866 2.481384 11 H 3.401206 3.874487 3.415966 2.163698 1.089873 12 H 2.161867 3.404798 3.902703 3.420000 2.156563 13 S 5.221535 4.091710 2.799245 3.096988 4.491640 14 O 5.108976 4.291824 2.891789 2.458061 3.712441 15 O 5.504391 4.490495 3.323101 3.491191 4.731119 16 H 4.163059 2.878034 2.135750 3.164164 4.366846 17 H 4.021825 2.663480 2.146658 3.367650 4.518950 18 H 4.791169 4.385985 3.180946 2.163042 2.903346 19 H 4.821842 4.541964 3.379412 2.180983 2.721292 6 7 8 9 10 6 C 0.000000 7 H 2.161198 0.000000 8 H 3.402082 2.474980 0.000000 9 C 4.303515 4.634464 2.661524 0.000000 10 C 3.780485 5.398684 4.722476 3.056759 0.000000 11 H 2.150769 4.300691 4.963359 4.709162 2.656398 12 H 1.088235 2.491420 4.300845 5.391608 4.637772 13 S 5.385988 6.192085 4.434762 1.823479 2.661571 14 O 4.877185 6.173957 4.949707 2.653440 1.427334 15 O 5.606714 6.445168 4.853587 2.654447 3.049701 16 H 4.771276 4.939277 2.884709 1.109776 3.638512 17 H 4.784202 4.718834 2.475569 1.109482 3.978102 18 H 4.187950 5.855209 5.264036 3.630237 1.112042 19 H 4.076171 5.888413 5.482037 3.952096 1.110547 11 12 13 14 15 11 H 0.000000 12 H 2.477114 0.000000 13 S 5.077116 6.436849 0.000000 14 O 4.028152 5.829429 1.686072 0.000000 15 O 5.244445 6.599626 1.464980 2.573418 0.000000 16 H 5.248136 5.835578 2.398530 3.028199 3.551548 17 H 5.466192 5.848836 2.412717 3.615523 2.819373 18 H 2.905653 4.963389 2.959508 2.066411 2.802186 19 H 2.545291 4.780248 3.548803 1.985665 4.067856 16 17 18 19 16 H 0.000000 17 H 1.774240 0.000000 18 H 4.408825 4.360324 0.000000 19 H 4.329403 4.954227 1.812911 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 2.981252 -0.857999 0.111475 2 6 0 1.736457 -1.446179 -0.103114 3 6 0 0.570782 -0.659428 -0.193621 4 6 0 0.676619 0.735615 -0.066111 5 6 0 1.937165 1.319624 0.150222 6 6 0 3.083720 0.532227 0.238072 7 1 0 3.872857 -1.478967 0.182050 8 1 0 1.664042 -2.528409 -0.199175 9 6 0 -0.717245 -1.365877 -0.447575 10 6 0 -0.506153 1.664948 -0.110957 11 1 0 2.020124 2.401552 0.252067 12 1 0 4.053939 0.995797 0.405498 13 16 0 -2.213115 -0.377163 -0.116080 14 8 0 -1.664485 1.097474 -0.722124 15 8 0 -2.353392 -0.280832 1.338983 16 1 0 -0.763107 -1.684096 -1.509760 17 1 0 -0.774793 -2.295091 0.155916 18 1 0 -0.780396 1.998876 0.913699 19 1 0 -0.315386 2.554222 -0.748228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1912299 0.7262926 0.6051419 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7288885204 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000371 -0.000055 0.000142 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779739683570E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156766 -0.000105835 -0.000014098 2 6 -0.000122755 -0.000107297 0.000039642 3 6 -0.000124742 0.000264191 0.000004129 4 6 0.000212867 -0.000177621 -0.000050497 5 6 -0.000144689 -0.000047293 -0.000014318 6 6 -0.000008681 0.000178218 0.000011989 7 1 -0.000015912 0.000005453 0.000003775 8 1 0.000011081 0.000011609 0.000000339 9 6 0.000276068 0.000101138 0.000082020 10 6 0.000007334 0.000020469 -0.000098398 11 1 0.000018337 0.000006494 -0.000021920 12 1 -0.000004660 -0.000018419 -0.000014479 13 16 -0.000053434 -0.000226999 -0.000231460 14 8 -0.000114897 0.000102721 0.000240491 15 8 -0.000010758 -0.000045507 -0.000015677 16 1 -0.000086219 -0.000019180 -0.000038560 17 1 0.000013906 0.000009152 0.000009819 18 1 -0.000014973 0.000042935 0.000032608 19 1 0.000005362 0.000005771 0.000074596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276068 RMS 0.000102596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230055 RMS 0.000050138 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -1.46D-05 DEPred=-3.54D-06 R= 4.12D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 2.3907D+00 5.3681D-02 Trust test= 4.12D+00 RLast= 1.79D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00348 0.01712 0.01824 0.01881 0.02022 Eigenvalues --- 0.02027 0.02129 0.02153 0.02206 0.02292 Eigenvalues --- 0.02725 0.05064 0.06185 0.06898 0.07155 Eigenvalues --- 0.08220 0.11781 0.12014 0.12490 0.13739 Eigenvalues --- 0.14057 0.15498 0.16000 0.16006 0.16010 Eigenvalues --- 0.19480 0.21908 0.22000 0.22589 0.24109 Eigenvalues --- 0.24651 0.26092 0.33650 0.33682 0.33689 Eigenvalues --- 0.33738 0.36918 0.37097 0.37251 0.38578 Eigenvalues --- 0.39514 0.39769 0.40159 0.41939 0.43004 Eigenvalues --- 0.46012 0.48442 0.50334 0.51459 0.57675 Eigenvalues --- 0.69633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.56151870D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34699 -0.30854 -0.18418 0.28406 -0.13832 Iteration 1 RMS(Cart)= 0.00208392 RMS(Int)= 0.00000786 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63311 -0.00009 -0.00030 -0.00013 -0.00042 2.63269 R2 2.64511 0.00011 0.00035 0.00019 0.00055 2.64566 R3 2.05758 0.00000 -0.00006 0.00005 -0.00001 2.05757 R4 2.66308 0.00009 0.00033 0.00016 0.00049 2.66358 R5 2.05772 0.00000 0.00001 -0.00002 -0.00002 2.05770 R6 2.65478 -0.00015 -0.00050 -0.00015 -0.00065 2.65413 R7 2.81726 0.00007 0.00047 -0.00005 0.00043 2.81769 R8 2.65696 0.00009 0.00024 0.00021 0.00045 2.65741 R9 2.84378 0.00001 0.00045 -0.00006 0.00038 2.84417 R10 2.63364 -0.00007 -0.00031 -0.00006 -0.00038 2.63327 R11 2.05956 0.00000 -0.00001 -0.00001 -0.00002 2.05954 R12 2.05647 0.00000 -0.00007 0.00006 -0.00001 2.05645 R13 3.44588 -0.00017 -0.00036 -0.00033 -0.00069 3.44519 R14 2.09717 -0.00006 0.00021 -0.00028 -0.00007 2.09710 R15 2.09662 -0.00001 0.00022 -0.00014 0.00008 2.09670 R16 2.69727 -0.00003 -0.00100 0.00032 -0.00069 2.69658 R17 2.10145 -0.00001 -0.00019 0.00008 -0.00012 2.10134 R18 2.09863 0.00005 0.00011 0.00017 0.00028 2.09891 R19 3.18621 0.00023 0.00140 0.00026 0.00165 3.18786 R20 2.76841 0.00001 0.00005 -0.00004 0.00001 2.76842 A1 2.09276 -0.00001 0.00001 -0.00003 -0.00001 2.09275 A2 2.09530 0.00002 0.00028 0.00006 0.00033 2.09564 A3 2.09512 -0.00001 -0.00029 -0.00003 -0.00032 2.09480 A4 2.10969 -0.00001 -0.00004 -0.00003 -0.00007 2.10962 A5 2.08580 0.00002 0.00011 0.00013 0.00024 2.08604 A6 2.08770 -0.00001 -0.00008 -0.00010 -0.00018 2.08752 A7 2.07857 0.00002 -0.00003 0.00011 0.00007 2.07865 A8 2.04996 -0.00006 -0.00039 -0.00004 -0.00042 2.04953 A9 2.15448 0.00004 0.00044 -0.00006 0.00036 2.15484 A10 2.08745 0.00001 0.00014 -0.00008 0.00007 2.08753 A11 2.15475 0.00005 0.00015 0.00014 0.00027 2.15502 A12 2.04062 -0.00005 -0.00029 -0.00006 -0.00033 2.04029 A13 2.10901 -0.00001 -0.00007 0.00000 -0.00008 2.10893 A14 2.08859 -0.00002 -0.00007 -0.00015 -0.00021 2.08837 A15 2.08559 0.00002 0.00014 0.00015 0.00029 2.08588 A16 2.08888 0.00000 -0.00002 0.00003 0.00001 2.08890 A17 2.09702 -0.00002 -0.00027 -0.00008 -0.00035 2.09667 A18 2.09728 0.00002 0.00029 0.00005 0.00034 2.09762 A19 2.00517 -0.00007 -0.00099 -0.00009 -0.00110 2.00407 A20 1.91200 -0.00002 -0.00015 0.00017 0.00002 1.91202 A21 1.92733 0.00001 -0.00007 -0.00013 -0.00019 1.92714 A22 1.87085 0.00010 0.00130 0.00023 0.00154 1.87239 A23 1.88881 -0.00001 0.00068 -0.00038 0.00031 1.88912 A24 1.85284 -0.00001 -0.00073 0.00023 -0.00050 1.85234 A25 1.98786 -0.00004 -0.00032 0.00004 -0.00031 1.98754 A26 1.93030 0.00004 0.00011 0.00023 0.00035 1.93065 A27 1.95692 0.00000 -0.00026 -0.00013 -0.00038 1.95654 A28 1.88998 0.00000 0.00099 -0.00031 0.00069 1.89067 A29 1.78447 0.00000 0.00053 -0.00020 0.00034 1.78482 A30 1.90779 -0.00001 -0.00103 0.00034 -0.00070 1.90709 A31 1.71322 0.00001 -0.00017 -0.00029 -0.00048 1.71274 A32 1.87001 -0.00002 0.00013 -0.00017 -0.00005 1.86996 A33 1.90779 0.00007 0.00097 0.00011 0.00109 1.90888 A34 2.04640 -0.00008 -0.00060 -0.00014 -0.00076 2.04564 D1 -0.00152 0.00000 -0.00009 -0.00004 -0.00013 -0.00164 D2 -3.14002 0.00001 -0.00011 0.00048 0.00036 -3.13966 D3 3.13852 -0.00001 -0.00020 -0.00023 -0.00043 3.13809 D4 0.00001 0.00000 -0.00023 0.00029 0.00006 0.00007 D5 0.00155 -0.00001 -0.00023 -0.00045 -0.00068 0.00087 D6 -3.14133 -0.00001 -0.00024 -0.00048 -0.00072 3.14113 D7 -3.13849 -0.00001 -0.00012 -0.00027 -0.00038 -3.13887 D8 0.00182 0.00000 -0.00012 -0.00029 -0.00042 0.00140 D9 0.00145 0.00002 0.00049 0.00068 0.00117 0.00261 D10 3.12379 0.00002 0.00086 0.00084 0.00169 3.12549 D11 3.13995 0.00001 0.00052 0.00016 0.00068 3.14063 D12 -0.02089 0.00001 0.00089 0.00032 0.00120 -0.01969 D13 -0.00141 -0.00002 -0.00058 -0.00081 -0.00139 -0.00280 D14 -3.11300 -0.00004 -0.00103 -0.00121 -0.00224 -3.11524 D15 -3.12254 -0.00003 -0.00095 -0.00098 -0.00194 -3.12448 D16 0.04906 -0.00004 -0.00140 -0.00138 -0.00279 0.04627 D17 2.87044 -0.00005 -0.00060 -0.00046 -0.00106 2.86938 D18 -1.30619 0.00002 0.00030 -0.00009 0.00020 -1.30599 D19 0.72848 0.00000 -0.00072 0.00022 -0.00051 0.72797 D20 -0.29131 -0.00005 -0.00023 -0.00029 -0.00052 -0.29182 D21 1.81525 0.00002 0.00067 0.00008 0.00075 1.81600 D22 -2.43326 0.00001 -0.00035 0.00039 0.00004 -2.43323 D23 0.00149 0.00001 0.00027 0.00033 0.00060 0.00209 D24 -3.13863 0.00002 0.00016 0.00079 0.00095 -3.13769 D25 3.11500 0.00002 0.00070 0.00071 0.00141 3.11641 D26 -0.02512 0.00003 0.00059 0.00116 0.00176 -0.02336 D27 -0.34384 0.00002 0.00117 0.00187 0.00304 -0.34081 D28 1.78929 0.00003 0.00231 0.00167 0.00398 1.79327 D29 -2.35967 0.00005 0.00088 0.00218 0.00307 -2.35660 D30 2.82701 0.00001 0.00072 0.00148 0.00220 2.82921 D31 -1.32304 0.00002 0.00186 0.00128 0.00314 -1.31991 D32 0.81119 0.00004 0.00043 0.00179 0.00223 0.81341 D33 -0.00155 0.00001 0.00014 0.00031 0.00045 -0.00110 D34 3.14134 0.00001 0.00014 0.00034 0.00048 -3.14137 D35 3.13858 0.00000 0.00024 -0.00015 0.00010 3.13868 D36 -0.00173 0.00000 0.00025 -0.00012 0.00013 -0.00159 D37 0.68731 0.00008 0.00140 0.00115 0.00256 0.68987 D38 -1.28825 0.00001 0.00038 0.00119 0.00158 -1.28667 D39 -1.44169 0.00008 0.00129 0.00082 0.00210 -1.43959 D40 2.86593 0.00001 0.00026 0.00086 0.00113 2.86706 D41 2.84982 0.00005 0.00115 0.00062 0.00177 2.85159 D42 0.87426 -0.00003 0.00013 0.00066 0.00079 0.87505 D43 0.93822 -0.00002 0.00032 -0.00079 -0.00049 0.93773 D44 -1.21695 -0.00004 -0.00034 -0.00089 -0.00124 -1.21819 D45 3.05309 -0.00004 0.00018 -0.00105 -0.00089 3.05221 D46 -1.05073 -0.00009 -0.00198 -0.00061 -0.00259 -1.05331 D47 0.89453 -0.00009 -0.00164 -0.00089 -0.00253 0.89200 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.008452 0.001800 NO RMS Displacement 0.002084 0.001200 NO Predicted change in Energy=-1.512509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.319527 -1.049803 0.038888 2 6 0 -3.927306 -1.043788 -0.011867 3 6 0 -3.208391 0.168539 -0.000548 4 6 0 -3.914558 1.380774 0.066124 5 6 0 -5.319789 1.364327 0.116748 6 6 0 -6.020860 0.160131 0.104099 7 1 0 -5.861859 -1.993857 0.026128 8 1 0 -3.388225 -1.988415 -0.064301 9 6 0 -1.720110 0.084901 -0.036261 10 6 0 -3.249473 2.730833 0.050871 11 1 0 -5.868689 2.304646 0.164801 12 1 0 -7.108375 0.159713 0.143453 13 16 0 -0.875983 1.642902 -0.465013 14 8 0 -1.866783 2.697580 0.402023 15 8 0 -1.073426 1.860127 -1.900288 16 1 0 -1.342017 -0.232135 0.957747 17 1 0 -1.393427 -0.695868 -0.753701 18 1 0 -3.344414 3.202804 -0.951491 19 1 0 -3.671541 3.413312 0.818806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393159 0.000000 3 C 2.437787 1.409505 0.000000 4 C 2.807558 2.425850 1.404504 0.000000 5 C 2.415385 2.784703 2.429335 1.406239 0.000000 6 C 1.400022 2.417817 2.814428 2.434732 1.393466 7 H 1.088818 2.155591 3.423092 3.896372 3.402859 8 H 2.149783 1.088888 2.165376 3.412546 3.873576 9 C 3.774785 2.479162 1.491057 2.550563 3.823353 10 C 4.310275 3.835513 2.563139 1.505068 2.481509 11 H 3.401435 3.874557 3.415769 2.163771 1.089862 12 H 2.161907 3.404665 3.902652 3.420152 2.156583 13 S 5.220120 4.090747 2.798142 3.095764 4.490374 14 O 5.108443 4.291258 2.891025 2.457680 3.712438 15 O 5.500679 4.488150 3.320927 3.488350 4.727139 16 H 4.163348 2.877959 2.135935 3.164559 4.367910 17 H 4.020911 2.663063 2.146749 3.367589 4.518672 18 H 4.792347 4.388189 3.182698 2.163423 2.902282 19 H 4.821154 4.541054 3.378521 2.181008 2.721754 6 7 8 9 10 6 C 0.000000 7 H 2.161256 0.000000 8 H 3.402260 2.475292 0.000000 9 C 4.303697 4.634567 2.661209 0.000000 10 C 3.780466 5.398877 4.722692 3.057368 0.000000 11 H 2.150763 4.300745 4.963422 4.709394 2.656107 12 H 1.088227 2.491070 4.300829 5.391780 4.637926 13 S 5.384445 6.190815 4.433779 1.823114 2.661425 14 O 4.876860 6.173453 4.948818 2.653243 1.426971 15 O 5.602201 6.441534 4.851847 2.654096 3.049644 16 H 4.772228 4.939691 2.883760 1.109738 3.638679 17 H 4.783481 4.718029 2.474908 1.109524 3.979261 18 H 4.187540 5.856497 5.266668 3.632813 1.111981 19 H 4.075940 5.887555 5.480766 3.951903 1.110694 11 12 13 14 15 11 H 0.000000 12 H 2.477502 0.000000 13 S 5.075596 6.435277 0.000000 14 O 4.028141 5.829402 1.686945 0.000000 15 O 5.239917 6.594611 1.464986 2.575146 0.000000 16 H 5.249264 5.836737 2.399416 3.027778 3.552192 17 H 5.465775 5.847866 2.412661 3.615972 2.819605 18 H 2.902543 4.962531 2.960255 2.066555 2.803637 19 H 2.546433 4.780569 3.549322 1.985732 4.068913 16 17 18 19 16 H 0.000000 17 H 1.773907 0.000000 18 H 4.410622 4.364071 0.000000 19 H 4.328425 4.954587 1.812533 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 2.980510 -0.857931 0.111140 2 6 0 1.736158 -1.445959 -0.104971 3 6 0 0.570197 -0.659098 -0.194902 4 6 0 0.675818 0.735545 -0.066661 5 6 0 1.936246 1.319674 0.151562 6 6 0 3.082633 0.532423 0.239779 7 1 0 3.872354 -1.478545 0.181695 8 1 0 1.663705 -2.528066 -0.202290 9 6 0 -0.717799 -1.366224 -0.448458 10 6 0 -0.506712 1.665410 -0.113594 11 1 0 2.018626 2.401500 0.254845 12 1 0 4.052725 0.995559 0.409084 13 16 0 -2.212564 -0.377444 -0.114187 14 8 0 -1.664636 1.096982 -0.723796 15 8 0 -2.349719 -0.280705 1.341153 16 1 0 -0.763850 -1.684569 -1.510557 17 1 0 -0.774280 -2.295770 0.154697 18 1 0 -0.780696 2.002429 0.910053 19 1 0 -0.315039 2.553306 -0.752768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1894786 0.7267029 0.6055345 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7407969576 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 -0.000106 -0.000049 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779762774831E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039605 -0.000001891 -0.000011209 2 6 -0.000046934 -0.000030343 -0.000007292 3 6 -0.000010880 0.000009206 0.000006851 4 6 0.000102122 0.000041174 -0.000026797 5 6 -0.000065015 -0.000036715 -0.000039183 6 6 0.000028456 0.000046846 0.000010215 7 1 -0.000003709 -0.000001497 0.000010879 8 1 0.000006163 0.000008110 0.000005458 9 6 0.000044045 0.000030963 0.000078227 10 6 -0.000234712 -0.000037129 -0.000049464 11 1 0.000009758 0.000000716 -0.000006501 12 1 -0.000004571 -0.000001701 -0.000004408 13 16 -0.000001569 -0.000070304 -0.000061438 14 8 0.000179226 -0.000028739 0.000006999 15 8 -0.000058639 0.000012624 0.000052206 16 1 -0.000055418 0.000059611 -0.000034236 17 1 0.000017437 0.000026572 0.000004750 18 1 0.000019988 0.000009076 0.000004246 19 1 0.000034647 -0.000036578 0.000060698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234712 RMS 0.000053008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129130 RMS 0.000027242 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -2.31D-06 DEPred=-1.51D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 2.3907D+00 3.5204D-02 Trust test= 1.53D+00 RLast= 1.17D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00341 0.01166 0.01792 0.01839 0.02002 Eigenvalues --- 0.02024 0.02139 0.02154 0.02193 0.02222 Eigenvalues --- 0.02301 0.05039 0.06213 0.06791 0.07837 Eigenvalues --- 0.08505 0.11593 0.11953 0.12318 0.13222 Eigenvalues --- 0.14133 0.15554 0.16000 0.16006 0.16016 Eigenvalues --- 0.19567 0.22000 0.22146 0.22588 0.24145 Eigenvalues --- 0.24704 0.28788 0.33650 0.33680 0.33688 Eigenvalues --- 0.33731 0.36798 0.37040 0.37264 0.38480 Eigenvalues --- 0.39154 0.39837 0.39998 0.41818 0.42941 Eigenvalues --- 0.46378 0.48467 0.50309 0.51420 0.57510 Eigenvalues --- 0.70409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.42981524D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73320 -0.81460 0.05159 0.04875 -0.01894 Iteration 1 RMS(Cart)= 0.00220164 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63269 -0.00003 -0.00019 -0.00009 -0.00028 2.63240 R2 2.64566 0.00001 0.00027 -0.00001 0.00026 2.64592 R3 2.05757 0.00000 0.00000 0.00000 -0.00001 2.05756 R4 2.66358 0.00002 0.00023 0.00006 0.00029 2.66387 R5 2.05770 0.00000 -0.00003 0.00000 -0.00003 2.05767 R6 2.65413 -0.00004 -0.00038 -0.00004 -0.00042 2.65371 R7 2.81769 -0.00001 0.00029 -0.00005 0.00024 2.81793 R8 2.65741 0.00003 0.00024 0.00008 0.00032 2.65773 R9 2.84417 -0.00008 0.00014 -0.00015 -0.00001 2.84416 R10 2.63327 -0.00004 -0.00016 -0.00015 -0.00031 2.63296 R11 2.05954 0.00000 -0.00002 -0.00001 -0.00003 2.05951 R12 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R13 3.44519 -0.00008 -0.00035 -0.00021 -0.00056 3.44463 R14 2.09710 -0.00007 -0.00014 -0.00010 -0.00025 2.09685 R15 2.09670 -0.00002 -0.00002 0.00006 0.00003 2.09673 R16 2.69658 0.00013 -0.00009 0.00023 0.00013 2.69672 R17 2.10134 0.00000 -0.00007 -0.00001 -0.00009 2.10125 R18 2.09891 0.00001 0.00014 0.00002 0.00016 2.09906 R19 3.18786 -0.00005 0.00049 0.00008 0.00058 3.18844 R20 2.76842 -0.00004 0.00004 -0.00004 0.00000 2.76842 A1 2.09275 0.00000 -0.00001 0.00001 0.00000 2.09275 A2 2.09564 0.00000 0.00013 0.00007 0.00019 2.09583 A3 2.09480 0.00000 -0.00011 -0.00008 -0.00019 2.09461 A4 2.10962 -0.00001 -0.00007 -0.00001 -0.00008 2.10954 A5 2.08604 0.00001 0.00010 0.00011 0.00021 2.08625 A6 2.08752 -0.00001 -0.00004 -0.00010 -0.00013 2.08739 A7 2.07865 0.00001 0.00010 0.00000 0.00010 2.07875 A8 2.04953 0.00001 -0.00025 0.00007 -0.00018 2.04935 A9 2.15484 -0.00001 0.00015 -0.00006 0.00009 2.15493 A10 2.08753 0.00000 0.00001 -0.00004 -0.00004 2.08749 A11 2.15502 0.00001 0.00025 0.00015 0.00039 2.15541 A12 2.04029 0.00000 -0.00024 -0.00009 -0.00033 2.03996 A13 2.10893 0.00000 -0.00005 0.00002 -0.00002 2.10890 A14 2.08837 -0.00001 -0.00008 -0.00009 -0.00017 2.08821 A15 2.08588 0.00001 0.00012 0.00007 0.00019 2.08607 A16 2.08890 0.00001 0.00002 0.00002 0.00003 2.08893 A17 2.09667 0.00000 -0.00014 -0.00006 -0.00020 2.09647 A18 2.09762 0.00000 0.00012 0.00004 0.00017 2.09778 A19 2.00407 0.00003 -0.00073 0.00003 -0.00071 2.00337 A20 1.91202 0.00000 -0.00017 0.00027 0.00010 1.91212 A21 1.92714 -0.00001 -0.00007 -0.00017 -0.00024 1.92689 A22 1.87239 -0.00001 0.00114 -0.00009 0.00105 1.87344 A23 1.88912 -0.00003 0.00003 -0.00020 -0.00017 1.88894 A24 1.85234 0.00002 -0.00012 0.00018 0.00006 1.85240 A25 1.98754 0.00000 -0.00028 0.00033 0.00005 1.98759 A26 1.93065 0.00002 0.00036 0.00007 0.00044 1.93109 A27 1.95654 -0.00001 -0.00017 -0.00024 -0.00041 1.95613 A28 1.89067 -0.00003 0.00015 -0.00026 -0.00011 1.89056 A29 1.78482 -0.00001 0.00007 -0.00019 -0.00012 1.78469 A30 1.90709 0.00003 -0.00017 0.00028 0.00012 1.90721 A31 1.71274 -0.00002 -0.00021 -0.00011 -0.00032 1.71242 A32 1.86996 -0.00001 -0.00010 -0.00001 -0.00011 1.86985 A33 1.90888 -0.00001 0.00037 0.00005 0.00042 1.90931 A34 2.04564 -0.00002 -0.00052 0.00038 -0.00014 2.04550 D1 -0.00164 0.00000 -0.00012 0.00032 0.00020 -0.00144 D2 -3.13966 0.00000 0.00030 -0.00016 0.00013 -3.13953 D3 3.13809 0.00001 -0.00031 0.00056 0.00025 3.13834 D4 0.00007 0.00000 0.00011 0.00007 0.00018 0.00025 D5 0.00087 0.00000 -0.00047 -0.00014 -0.00061 0.00026 D6 3.14113 0.00000 -0.00049 -0.00007 -0.00057 3.14057 D7 -3.13887 -0.00001 -0.00028 -0.00038 -0.00066 -3.13952 D8 0.00140 -0.00001 -0.00030 -0.00031 -0.00061 0.00079 D9 0.00261 0.00000 0.00084 -0.00005 0.00078 0.00340 D10 3.12549 0.00000 0.00093 0.00036 0.00130 3.12678 D11 3.14063 0.00001 0.00042 0.00044 0.00085 3.14148 D12 -0.01969 0.00001 0.00051 0.00085 0.00136 -0.01832 D13 -0.00280 -0.00001 -0.00096 -0.00039 -0.00135 -0.00415 D14 -3.11524 -0.00002 -0.00158 -0.00087 -0.00246 -3.11770 D15 -3.12448 -0.00001 -0.00106 -0.00083 -0.00189 -3.12637 D16 0.04627 -0.00002 -0.00168 -0.00131 -0.00300 0.04327 D17 2.86938 -0.00002 -0.00036 -0.00079 -0.00114 2.86823 D18 -1.30599 -0.00001 0.00050 -0.00069 -0.00019 -1.30618 D19 0.72797 0.00001 0.00021 -0.00041 -0.00020 0.72778 D20 -0.29182 -0.00002 -0.00026 -0.00035 -0.00061 -0.29243 D21 1.81600 -0.00001 0.00060 -0.00025 0.00035 1.81634 D22 -2.43323 0.00001 0.00031 0.00003 0.00034 -2.43289 D23 0.00209 0.00001 0.00039 0.00058 0.00096 0.00305 D24 -3.13769 0.00000 0.00068 0.00001 0.00070 -3.13699 D25 3.11641 0.00001 0.00098 0.00103 0.00201 3.11842 D26 -0.02336 0.00001 0.00127 0.00047 0.00174 -0.02162 D27 -0.34081 0.00003 0.00181 0.00243 0.00424 -0.33656 D28 1.79327 0.00001 0.00209 0.00238 0.00447 1.79774 D29 -2.35660 0.00005 0.00202 0.00262 0.00465 -2.35195 D30 2.82921 0.00003 0.00120 0.00196 0.00316 2.83237 D31 -1.31991 0.00000 0.00148 0.00191 0.00339 -1.31651 D32 0.81341 0.00005 0.00141 0.00216 0.00357 0.81698 D33 -0.00110 0.00000 0.00034 -0.00031 0.00003 -0.00107 D34 -3.14137 0.00000 0.00036 -0.00038 -0.00002 -3.14138 D35 3.13868 0.00000 0.00004 0.00025 0.00030 3.13897 D36 -0.00159 0.00000 0.00007 0.00018 0.00025 -0.00134 D37 0.68987 0.00005 0.00163 0.00070 0.00233 0.69219 D38 -1.28667 0.00007 0.00134 0.00069 0.00202 -1.28465 D39 -1.43959 0.00003 0.00148 0.00041 0.00188 -1.43770 D40 2.86706 0.00005 0.00119 0.00040 0.00158 2.86864 D41 2.85159 0.00002 0.00103 0.00034 0.00137 2.85296 D42 0.87505 0.00004 0.00074 0.00033 0.00107 0.87612 D43 0.93773 -0.00001 -0.00020 -0.00185 -0.00205 0.93569 D44 -1.21819 -0.00002 -0.00059 -0.00198 -0.00257 -1.22076 D45 3.05221 -0.00003 -0.00050 -0.00210 -0.00260 3.04961 D46 -1.05331 -0.00001 -0.00169 0.00041 -0.00128 -1.05459 D47 0.89200 -0.00003 -0.00179 0.00037 -0.00142 0.89058 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008774 0.001800 NO RMS Displacement 0.002202 0.001200 NO Predicted change in Energy=-7.283592D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.319117 -1.049738 0.039176 2 6 0 -3.927007 -1.043814 -0.010511 3 6 0 -3.208084 0.168693 0.000024 4 6 0 -3.914089 1.380816 0.065762 5 6 0 -5.319555 1.364471 0.114619 6 6 0 -6.020544 0.160416 0.102269 7 1 0 -5.861634 -1.993693 0.027287 8 1 0 -3.387718 -1.988388 -0.061424 9 6 0 -1.719699 0.084850 -0.036174 10 6 0 -3.249286 2.731033 0.052729 11 1 0 -5.868305 2.304929 0.161294 12 1 0 -7.108107 0.159870 0.140250 13 16 0 -0.876881 1.642425 -0.467785 14 8 0 -1.865962 2.697258 0.401615 15 8 0 -1.077760 1.858594 -1.902742 16 1 0 -1.341226 -0.231556 0.957744 17 1 0 -1.393621 -0.696486 -0.753300 18 1 0 -3.345860 3.205888 -0.948065 19 1 0 -3.670299 3.411153 0.823449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393008 0.000000 3 C 2.437738 1.409658 0.000000 4 C 2.807561 2.425865 1.404282 0.000000 5 C 2.415387 2.784723 2.429264 1.406409 0.000000 6 C 1.400161 2.417806 2.814330 2.434720 1.393300 7 H 1.088815 2.155569 3.423154 3.896373 3.402754 8 H 2.149764 1.088873 2.165420 3.412445 3.873583 9 C 3.774754 2.479264 1.491184 2.550542 3.823497 10 C 4.310291 3.835724 2.563212 1.505064 2.481398 11 H 3.401516 3.874563 3.415595 2.163809 1.089847 12 H 2.161910 3.404553 3.902553 3.420235 2.156534 13 S 5.219023 4.090018 2.797362 3.094793 4.489298 14 O 5.108387 4.291081 2.890711 2.457772 3.712949 15 O 5.497139 4.485836 3.318819 3.485404 4.723000 16 H 4.163749 2.878115 2.136021 3.164649 4.368668 17 H 4.020239 2.662784 2.146697 3.367315 4.518162 18 H 4.793614 4.390525 3.184714 2.163704 2.900963 19 H 4.820086 4.539617 3.377160 2.180777 2.722387 6 7 8 9 10 6 C 0.000000 7 H 2.161263 0.000000 8 H 3.402341 2.475511 0.000000 9 C 4.303735 4.634651 2.661060 0.000000 10 C 3.780264 5.398892 4.722830 3.057748 0.000000 11 H 2.150720 4.300715 4.963415 4.709424 2.655676 12 H 1.088227 2.490841 4.300812 5.391817 4.637784 13 S 5.383175 6.189847 4.433084 1.822819 2.661636 14 O 4.877061 6.173373 4.948276 2.652872 1.427041 15 O 5.597766 6.438212 4.850323 2.653739 3.049678 16 H 4.772996 4.940138 2.883278 1.109607 3.638224 17 H 4.782750 4.717542 2.474698 1.109542 3.980083 18 H 4.187127 5.857992 5.269572 3.635494 1.111936 19 H 4.075664 5.886270 5.478859 3.950706 1.110777 11 12 13 14 15 11 H 0.000000 12 H 2.477666 0.000000 13 S 5.074344 6.433961 0.000000 14 O 4.028700 5.829814 1.687250 0.000000 15 O 5.235339 6.589732 1.464985 2.575787 0.000000 16 H 5.250003 5.837674 2.399907 3.026975 3.552537 17 H 5.465142 5.846976 2.412269 3.615859 2.819472 18 H 2.899161 4.961568 2.961577 2.066503 2.805509 19 H 2.548217 4.780808 3.549488 1.985754 4.069866 16 17 18 19 16 H 0.000000 17 H 1.773859 0.000000 18 H 4.412106 4.367802 0.000000 19 H 4.325730 4.953998 1.812638 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 2.979957 -0.857719 0.110748 2 6 0 1.735974 -1.445738 -0.106540 3 6 0 0.569788 -0.658886 -0.196042 4 6 0 0.675085 0.735495 -0.067120 5 6 0 1.935340 1.319683 0.153035 6 6 0 3.081657 0.532629 0.241293 7 1 0 3.872068 -1.478004 0.180755 8 1 0 1.663612 -2.527712 -0.205233 9 6 0 -0.718201 -1.366401 -0.449290 10 6 0 -0.506963 1.665838 -0.116538 11 1 0 2.017248 2.401417 0.257495 12 1 0 4.051585 0.995569 0.412062 13 16 0 -2.212163 -0.377830 -0.112426 14 8 0 -1.665420 1.096240 -0.724800 15 8 0 -2.346046 -0.280329 1.343166 16 1 0 -0.764661 -1.684521 -1.511301 17 1 0 -0.773924 -2.296070 0.153780 18 1 0 -0.780736 2.006480 0.905916 19 1 0 -0.314689 2.551433 -0.758861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1881612 0.7270492 0.6058848 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7549588120 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 -0.000116 -0.000059 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779775568663E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019704 0.000018092 -0.000000999 2 6 0.000008233 0.000018058 -0.000015786 3 6 0.000067159 -0.000126047 -0.000007119 4 6 -0.000000524 0.000120954 0.000000613 5 6 0.000005940 0.000000274 -0.000016933 6 6 0.000008172 -0.000024408 -0.000002525 7 1 0.000001985 -0.000007573 0.000002934 8 1 0.000002492 0.000000708 -0.000003444 9 6 -0.000111741 -0.000025080 0.000035353 10 6 -0.000173630 -0.000035808 -0.000003583 11 1 -0.000000381 0.000003721 -0.000007043 12 1 -0.000007652 0.000005534 -0.000001072 13 16 0.000026233 0.000047817 0.000009542 14 8 0.000189390 -0.000077163 -0.000103179 15 8 -0.000063843 0.000042440 0.000062692 16 1 -0.000018354 0.000083906 0.000001302 17 1 0.000024977 0.000003004 0.000017071 18 1 0.000018674 -0.000007060 0.000000803 19 1 0.000042575 -0.000041370 0.000031373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189390 RMS 0.000053317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158607 RMS 0.000028936 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -1.28D-06 DEPred=-7.28D-07 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 2.3907D+00 3.9761D-02 Trust test= 1.76D+00 RLast= 1.33D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00301 0.00637 0.01787 0.01833 0.01993 Eigenvalues --- 0.02025 0.02113 0.02153 0.02169 0.02213 Eigenvalues --- 0.02297 0.05162 0.05954 0.06692 0.07520 Eigenvalues --- 0.08338 0.11707 0.12134 0.12297 0.13316 Eigenvalues --- 0.14219 0.15703 0.16000 0.16007 0.16019 Eigenvalues --- 0.19609 0.22000 0.22447 0.22588 0.24087 Eigenvalues --- 0.24715 0.31515 0.33649 0.33683 0.33693 Eigenvalues --- 0.33800 0.37009 0.37086 0.37230 0.38839 Eigenvalues --- 0.39653 0.39849 0.40756 0.42622 0.43071 Eigenvalues --- 0.45649 0.48456 0.50388 0.51426 0.57617 Eigenvalues --- 0.69760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.31482450D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.29716 -1.34877 -0.11717 0.21550 -0.04673 Iteration 1 RMS(Cart)= 0.00299831 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63240 0.00002 -0.00025 0.00005 -0.00020 2.63220 R2 2.64592 -0.00001 0.00020 0.00003 0.00024 2.64616 R3 2.05756 0.00001 0.00002 0.00000 0.00002 2.05758 R4 2.66387 -0.00002 0.00024 -0.00006 0.00018 2.66404 R5 2.05767 0.00000 -0.00003 0.00001 -0.00002 2.05765 R6 2.65371 0.00005 -0.00025 0.00005 -0.00020 2.65350 R7 2.81793 -0.00005 0.00006 0.00000 0.00006 2.81798 R8 2.65773 0.00000 0.00028 0.00002 0.00030 2.65803 R9 2.84416 -0.00007 -0.00020 0.00002 -0.00019 2.84397 R10 2.63296 0.00001 -0.00028 0.00006 -0.00022 2.63274 R11 2.05951 0.00000 -0.00004 0.00003 0.00000 2.05951 R12 2.05645 0.00001 0.00003 0.00001 0.00004 2.05649 R13 3.44463 0.00002 -0.00048 -0.00003 -0.00050 3.44413 R14 2.09685 -0.00003 -0.00041 0.00009 -0.00032 2.09654 R15 2.09673 -0.00001 -0.00007 0.00011 0.00004 2.09677 R16 2.69672 0.00009 0.00051 -0.00001 0.00050 2.69722 R17 2.10125 -0.00001 -0.00002 -0.00009 -0.00011 2.10114 R18 2.09906 -0.00002 0.00011 -0.00005 0.00007 2.09913 R19 3.18844 -0.00016 0.00015 0.00003 0.00018 3.18862 R20 2.76842 -0.00005 -0.00004 0.00000 -0.00004 2.76838 A1 2.09275 0.00000 0.00000 0.00000 0.00000 2.09274 A2 2.09583 -0.00001 0.00012 0.00000 0.00012 2.09595 A3 2.09461 0.00000 -0.00012 0.00000 -0.00012 2.09449 A4 2.10954 0.00000 -0.00009 0.00002 -0.00007 2.10947 A5 2.08625 0.00000 0.00023 0.00000 0.00023 2.08648 A6 2.08739 0.00000 -0.00014 -0.00002 -0.00016 2.08723 A7 2.07875 0.00000 0.00013 0.00001 0.00014 2.07889 A8 2.04935 0.00004 0.00000 0.00008 0.00008 2.04943 A9 2.15493 -0.00004 -0.00012 -0.00008 -0.00020 2.15473 A10 2.08749 -0.00001 -0.00010 0.00000 -0.00011 2.08739 A11 2.15541 -0.00001 0.00036 0.00006 0.00041 2.15582 A12 2.03996 0.00002 -0.00023 -0.00005 -0.00028 2.03968 A13 2.10890 0.00000 -0.00001 0.00000 0.00000 2.10890 A14 2.08821 0.00000 -0.00019 0.00001 -0.00018 2.08803 A15 2.08607 0.00000 0.00020 -0.00002 0.00019 2.08626 A16 2.08893 0.00000 0.00006 -0.00002 0.00004 2.08897 A17 2.09647 0.00000 -0.00014 0.00000 -0.00014 2.09633 A18 2.09778 -0.00001 0.00008 0.00002 0.00010 2.09788 A19 2.00337 0.00005 -0.00051 -0.00015 -0.00066 2.00270 A20 1.91212 0.00001 0.00026 0.00003 0.00030 1.91242 A21 1.92689 -0.00002 -0.00021 -0.00004 -0.00025 1.92664 A22 1.87344 -0.00005 0.00059 -0.00002 0.00058 1.87402 A23 1.88894 -0.00002 -0.00048 0.00018 -0.00030 1.88864 A24 1.85240 0.00002 0.00044 0.00001 0.00045 1.85284 A25 1.98759 0.00003 0.00007 0.00015 0.00022 1.98781 A26 1.93109 0.00000 0.00052 -0.00006 0.00047 1.93156 A27 1.95613 -0.00001 -0.00031 -0.00007 -0.00038 1.95575 A28 1.89056 -0.00003 -0.00047 -0.00004 -0.00051 1.89005 A29 1.78469 -0.00002 -0.00050 -0.00002 -0.00052 1.78417 A30 1.90721 0.00003 0.00063 0.00004 0.00067 1.90788 A31 1.71242 -0.00002 -0.00051 -0.00020 -0.00071 1.71172 A32 1.86985 0.00000 -0.00018 0.00025 0.00006 1.86991 A33 1.90931 -0.00004 0.00014 -0.00016 -0.00002 1.90929 A34 2.04550 0.00001 -0.00028 0.00014 -0.00014 2.04535 D1 -0.00144 0.00000 0.00029 -0.00006 0.00023 -0.00121 D2 -3.13953 0.00000 0.00026 0.00027 0.00053 -3.13900 D3 3.13834 0.00000 0.00036 -0.00024 0.00011 3.13845 D4 0.00025 0.00000 0.00032 0.00009 0.00041 0.00066 D5 0.00026 0.00000 -0.00066 -0.00013 -0.00078 -0.00053 D6 3.14057 0.00000 -0.00065 -0.00015 -0.00080 3.13977 D7 -3.13952 0.00000 -0.00072 0.00005 -0.00067 -3.14019 D8 0.00079 0.00000 -0.00071 0.00003 -0.00068 0.00011 D9 0.00340 0.00000 0.00074 0.00018 0.00092 0.00432 D10 3.12678 0.00000 0.00127 0.00042 0.00170 3.12848 D11 3.14148 0.00000 0.00078 -0.00016 0.00062 -3.14108 D12 -0.01832 0.00000 0.00131 0.00009 0.00140 -0.01692 D13 -0.00415 0.00000 -0.00140 -0.00010 -0.00150 -0.00566 D14 -3.11770 0.00000 -0.00239 -0.00010 -0.00249 -3.12019 D15 -3.12637 0.00000 -0.00197 -0.00037 -0.00234 -3.12871 D16 0.04327 0.00000 -0.00296 -0.00036 -0.00333 0.03995 D17 2.86823 -0.00001 -0.00129 -0.00119 -0.00248 2.86575 D18 -1.30618 -0.00003 -0.00068 -0.00129 -0.00197 -1.30815 D19 0.72778 0.00000 -0.00011 -0.00129 -0.00140 0.72638 D20 -0.29243 -0.00001 -0.00073 -0.00093 -0.00166 -0.29409 D21 1.81634 -0.00003 -0.00011 -0.00103 -0.00115 1.81520 D22 -2.43289 0.00000 0.00045 -0.00103 -0.00058 -2.43346 D23 0.00305 0.00000 0.00106 -0.00008 0.00097 0.00402 D24 -3.13699 0.00000 0.00086 0.00027 0.00114 -3.13585 D25 3.11842 0.00000 0.00199 -0.00009 0.00191 3.12032 D26 -0.02162 0.00000 0.00180 0.00027 0.00207 -0.01955 D27 -0.33656 0.00003 0.00416 0.00136 0.00552 -0.33104 D28 1.79774 0.00001 0.00399 0.00138 0.00537 1.80311 D29 -2.35195 0.00004 0.00496 0.00134 0.00630 -2.34565 D30 2.83237 0.00003 0.00319 0.00137 0.00456 2.83693 D31 -1.31651 0.00000 0.00302 0.00139 0.00441 -1.31211 D32 0.81698 0.00004 0.00400 0.00134 0.00534 0.82232 D33 -0.00107 0.00000 -0.00002 0.00020 0.00018 -0.00089 D34 -3.14138 0.00000 -0.00003 0.00022 0.00019 -3.14119 D35 3.13897 0.00000 0.00017 -0.00015 0.00002 3.13899 D36 -0.00134 0.00000 0.00016 -0.00013 0.00003 -0.00131 D37 0.69219 0.00002 0.00263 0.00107 0.00371 0.69590 D38 -1.28465 0.00007 0.00274 0.00125 0.00399 -1.28066 D39 -1.43770 0.00001 0.00219 0.00114 0.00334 -1.43437 D40 2.86864 0.00006 0.00230 0.00132 0.00362 2.87226 D41 2.85296 0.00002 0.00162 0.00105 0.00268 2.85564 D42 0.87612 0.00007 0.00172 0.00123 0.00296 0.87908 D43 0.93569 0.00000 -0.00174 -0.00094 -0.00268 0.93301 D44 -1.22076 0.00000 -0.00211 -0.00094 -0.00306 -1.22382 D45 3.04961 -0.00001 -0.00240 -0.00096 -0.00336 3.04625 D46 -1.05459 0.00002 -0.00151 -0.00022 -0.00172 -1.05631 D47 0.89058 0.00000 -0.00189 -0.00007 -0.00196 0.88862 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.013104 0.001800 NO RMS Displacement 0.002998 0.001200 NO Predicted change in Energy=-6.452124D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.318720 -1.049678 0.039212 2 6 0 -3.926662 -1.043925 -0.008923 3 6 0 -3.207690 0.168667 0.001039 4 6 0 -3.913490 1.380841 0.065725 5 6 0 -5.319192 1.364640 0.112300 6 6 0 -6.020185 0.160722 0.099869 7 1 0 -5.861420 -1.993546 0.027907 8 1 0 -3.387196 -1.988458 -0.058440 9 6 0 -1.719282 0.084928 -0.035644 10 6 0 -3.248908 2.731077 0.055156 11 1 0 -5.867781 2.305282 0.157084 12 1 0 -7.107836 0.160181 0.135883 13 16 0 -0.878085 1.641753 -0.471977 14 8 0 -1.864449 2.696704 0.400548 15 8 0 -1.084695 1.856771 -1.906271 16 1 0 -1.340067 -0.229147 0.958542 17 1 0 -1.393679 -0.697634 -0.751678 18 1 0 -3.347600 3.209288 -0.943766 19 1 0 -3.667819 3.408257 0.829653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392902 0.000000 3 C 2.437677 1.409752 0.000000 4 C 2.807632 2.425951 1.404174 0.000000 5 C 2.415424 2.784784 2.429232 1.406567 0.000000 6 C 1.400286 2.417819 2.814243 2.434753 1.393186 7 H 1.088825 2.155557 3.423182 3.896454 3.402727 8 H 2.149797 1.088861 2.165398 3.412416 3.873633 9 C 3.774770 2.479426 1.491213 2.550336 3.823467 10 C 4.310277 3.835897 2.563313 1.504964 2.481228 11 H 3.401635 3.874622 3.415488 2.163837 1.089846 12 H 2.161953 3.404513 3.902486 3.420348 2.156508 13 S 5.217696 4.089145 2.796567 3.093684 4.487940 14 O 5.108614 4.291002 2.890480 2.458083 3.713857 15 O 5.491750 4.482270 3.315815 3.481000 4.716756 16 H 4.165107 2.879293 2.136138 3.164126 4.369178 17 H 4.019376 2.662256 2.146554 3.367143 4.517641 18 H 4.794825 4.393070 3.187099 2.163913 2.899167 19 H 4.819072 4.537856 3.375391 2.180448 2.723601 6 7 8 9 10 6 C 0.000000 7 H 2.161309 0.000000 8 H 3.402451 2.475736 0.000000 9 C 4.303705 4.634804 2.661088 0.000000 10 C 3.780041 5.398892 4.722928 3.057794 0.000000 11 H 2.150730 4.300773 4.963463 4.709263 2.655219 12 H 1.088247 2.490733 4.300881 5.391808 4.637602 13 S 5.381604 6.188612 4.432277 1.822553 2.661822 14 O 4.877680 6.173580 4.947745 2.651926 1.427306 15 O 5.591086 6.432969 4.847863 2.653558 3.048840 16 H 4.774184 4.941844 2.884470 1.109439 3.636304 17 H 4.781889 4.716763 2.474049 1.109561 3.981069 18 H 4.186363 5.859430 5.272754 3.638368 1.111877 19 H 4.075868 5.885080 5.476495 3.948423 1.110812 11 12 13 14 15 11 H 0.000000 12 H 2.477830 0.000000 13 S 5.072776 6.432289 0.000000 14 O 4.029784 5.830704 1.687346 0.000000 15 O 5.228433 6.582328 1.464964 2.575833 0.000000 16 H 5.250321 5.839136 2.400016 3.024391 3.552945 17 H 5.464517 5.845956 2.411804 3.615353 2.820201 18 H 2.894893 4.960046 2.962812 2.066315 2.806503 19 H 2.551223 4.781739 3.549281 1.985593 4.070002 16 17 18 19 16 H 0.000000 17 H 1.774037 0.000000 18 H 4.412686 4.372498 0.000000 19 H 4.320388 4.952843 1.813047 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 2.979293 -0.857259 0.110595 2 6 0 1.735802 -1.445409 -0.108456 3 6 0 0.569379 -0.658734 -0.197900 4 6 0 0.674104 0.735513 -0.068235 5 6 0 1.934025 1.319840 0.154459 6 6 0 3.080343 0.533057 0.243296 7 1 0 3.871673 -1.477193 0.180455 8 1 0 1.663636 -2.527274 -0.208352 9 6 0 -0.718591 -1.366433 -0.450903 10 6 0 -0.507480 1.666125 -0.120558 11 1 0 2.015260 2.401463 0.260555 12 1 0 4.049942 0.995943 0.416199 13 16 0 -2.211722 -0.378562 -0.109772 14 8 0 -1.666965 1.094806 -0.725861 15 8 0 -2.340358 -0.279316 1.346154 16 1 0 -0.766339 -1.682960 -1.513158 17 1 0 -0.773252 -2.296749 0.151300 18 1 0 -0.780899 2.011082 0.900479 19 1 0 -0.315130 2.548563 -0.767249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1865959 0.7275101 0.6063883 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7791947843 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000187 -0.000189 -0.000109 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) = -0.779789419831E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073472 0.000046490 0.000006331 2 6 0.000049976 0.000059328 -0.000044058 3 6 0.000076121 -0.000159636 -0.000021850 4 6 -0.000114539 0.000090861 0.000032482 5 6 0.000080247 0.000028214 -0.000022073 6 6 0.000001843 -0.000086570 -0.000004586 7 1 0.000007984 -0.000003690 -0.000001634 8 1 -0.000005628 -0.000008513 0.000000452 9 6 -0.000183036 -0.000092077 -0.000032100 10 6 0.000025454 -0.000012353 0.000067871 11 1 -0.000008695 -0.000002000 0.000006477 12 1 0.000001930 0.000008759 0.000005343 13 16 0.000037658 0.000140779 0.000046160 14 8 0.000092745 -0.000074164 -0.000164599 15 8 -0.000042950 0.000058488 0.000029335 16 1 0.000008540 0.000066881 0.000051029 17 1 0.000037515 -0.000033261 0.000050094 18 1 -0.000008064 -0.000005474 0.000002124 19 1 0.000016370 -0.000022062 -0.000006798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183036 RMS 0.000061783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174071 RMS 0.000032258 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -1.39D-06 DEPred=-6.45D-07 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 2.3907D+00 5.5096D-02 Trust test= 2.15D+00 RLast= 1.84D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00221 0.00455 0.01825 0.01874 0.02018 Eigenvalues --- 0.02044 0.02106 0.02155 0.02178 0.02255 Eigenvalues --- 0.02299 0.05063 0.05983 0.06515 0.07082 Eigenvalues --- 0.08234 0.11684 0.12119 0.12407 0.13491 Eigenvalues --- 0.14162 0.15802 0.15995 0.16000 0.16011 Eigenvalues --- 0.19753 0.21999 0.22376 0.22600 0.23913 Eigenvalues --- 0.24701 0.27717 0.33651 0.33681 0.33688 Eigenvalues --- 0.33765 0.37020 0.37068 0.37335 0.38946 Eigenvalues --- 0.39529 0.39780 0.40113 0.41973 0.43183 Eigenvalues --- 0.48355 0.48601 0.50357 0.53191 0.58597 Eigenvalues --- 0.69768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.39780657D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.97427 -0.99830 -0.17789 0.23771 -0.03578 Iteration 1 RMS(Cart)= 0.00341336 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000749 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63220 0.00004 -0.00013 0.00001 -0.00012 2.63208 R2 2.64616 -0.00005 0.00014 -0.00006 0.00009 2.64624 R3 2.05758 0.00000 0.00002 -0.00001 0.00001 2.05759 R4 2.66404 -0.00004 0.00010 -0.00004 0.00005 2.66410 R5 2.05765 0.00000 -0.00002 0.00000 -0.00001 2.05764 R6 2.65350 0.00008 -0.00009 0.00001 -0.00008 2.65342 R7 2.81798 -0.00005 -0.00001 -0.00001 -0.00002 2.81796 R8 2.65803 -0.00005 0.00021 -0.00008 0.00014 2.65816 R9 2.84397 0.00000 -0.00021 0.00007 -0.00015 2.84382 R10 2.63274 0.00004 -0.00016 0.00001 -0.00014 2.63260 R11 2.05951 0.00000 0.00000 -0.00001 0.00000 2.05951 R12 2.05649 0.00000 0.00003 -0.00002 0.00002 2.05651 R13 3.44413 0.00013 -0.00044 0.00004 -0.00040 3.44373 R14 2.09654 0.00003 -0.00025 0.00004 -0.00021 2.09632 R15 2.09677 0.00000 0.00005 -0.00002 0.00003 2.09679 R16 2.69722 -0.00002 0.00051 -0.00008 0.00043 2.69765 R17 2.10114 0.00000 -0.00009 -0.00004 -0.00013 2.10102 R18 2.09913 -0.00002 0.00002 -0.00001 0.00002 2.09915 R19 3.18862 -0.00017 0.00009 0.00002 0.00010 3.18873 R20 2.76838 -0.00001 -0.00004 -0.00002 -0.00006 2.76832 A1 2.09274 0.00000 0.00000 -0.00001 -0.00001 2.09274 A2 2.09595 -0.00001 0.00008 -0.00001 0.00007 2.09602 A3 2.09449 0.00001 -0.00008 0.00002 -0.00006 2.09443 A4 2.10947 0.00000 -0.00005 0.00000 -0.00006 2.10941 A5 2.08648 -0.00001 0.00018 -0.00005 0.00014 2.08662 A6 2.08723 0.00001 -0.00013 0.00005 -0.00008 2.08715 A7 2.07889 -0.00001 0.00011 0.00001 0.00012 2.07900 A8 2.04943 0.00005 0.00014 0.00012 0.00026 2.04969 A9 2.15473 -0.00004 -0.00024 -0.00012 -0.00036 2.15436 A10 2.08739 0.00000 -0.00010 -0.00001 -0.00011 2.08727 A11 2.15582 -0.00002 0.00033 0.00006 0.00039 2.15621 A12 2.03968 0.00002 -0.00021 -0.00006 -0.00026 2.03942 A13 2.10890 0.00000 0.00001 0.00001 0.00001 2.10891 A14 2.08803 0.00001 -0.00014 0.00002 -0.00012 2.08791 A15 2.08626 -0.00001 0.00014 -0.00003 0.00010 2.08636 A16 2.08897 0.00000 0.00003 0.00001 0.00004 2.08901 A17 2.09633 0.00001 -0.00009 0.00001 -0.00008 2.09625 A18 2.09788 -0.00001 0.00006 -0.00002 0.00004 2.09792 A19 2.00270 0.00002 -0.00044 -0.00031 -0.00075 2.00195 A20 1.91242 0.00001 0.00029 0.00002 0.00031 1.91273 A21 1.92664 0.00000 -0.00022 0.00013 -0.00010 1.92654 A22 1.87402 -0.00005 0.00029 0.00001 0.00030 1.87431 A23 1.88864 0.00000 -0.00028 0.00019 -0.00008 1.88856 A24 1.85284 0.00000 0.00044 -0.00002 0.00042 1.85327 A25 1.98781 0.00004 0.00029 0.00013 0.00041 1.98822 A26 1.93156 -0.00002 0.00035 -0.00005 0.00029 1.93185 A27 1.95575 -0.00001 -0.00032 -0.00004 -0.00035 1.95540 A28 1.89005 -0.00002 -0.00053 -0.00001 -0.00054 1.88951 A29 1.78417 0.00000 -0.00050 -0.00001 -0.00051 1.78366 A30 1.90788 0.00001 0.00068 -0.00001 0.00066 1.90854 A31 1.71172 -0.00001 -0.00061 -0.00032 -0.00093 1.71078 A32 1.86991 0.00003 0.00012 0.00023 0.00034 1.87026 A33 1.90929 -0.00004 -0.00018 -0.00004 -0.00022 1.90907 A34 2.04535 0.00004 -0.00002 0.00002 0.00000 2.04535 D1 -0.00121 0.00000 0.00025 0.00007 0.00032 -0.00089 D2 -3.13900 -0.00001 0.00041 -0.00014 0.00027 -3.13873 D3 3.13845 0.00000 0.00019 0.00013 0.00032 3.13877 D4 0.00066 0.00000 0.00036 -0.00008 0.00028 0.00094 D5 -0.00053 0.00000 -0.00061 0.00001 -0.00060 -0.00113 D6 3.13977 0.00000 -0.00062 0.00002 -0.00059 3.13918 D7 -3.14019 0.00000 -0.00056 -0.00005 -0.00061 -3.14080 D8 0.00011 0.00000 -0.00056 -0.00004 -0.00060 -0.00049 D9 0.00432 -0.00001 0.00065 -0.00004 0.00061 0.00492 D10 3.12848 -0.00001 0.00134 -0.00012 0.00122 3.12970 D11 -3.14108 0.00000 0.00048 0.00017 0.00065 -3.14043 D12 -0.01692 -0.00001 0.00117 0.00009 0.00127 -0.01565 D13 -0.00566 0.00001 -0.00117 -0.00006 -0.00123 -0.00689 D14 -3.12019 0.00001 -0.00196 -0.00006 -0.00201 -3.12220 D15 -3.12871 0.00001 -0.00191 0.00001 -0.00189 -3.13060 D16 0.03995 0.00001 -0.00269 0.00002 -0.00267 0.03727 D17 2.86575 0.00000 -0.00229 -0.00157 -0.00386 2.86189 D18 -1.30815 -0.00004 -0.00200 -0.00176 -0.00376 -1.31191 D19 0.72638 -0.00003 -0.00142 -0.00170 -0.00312 0.72326 D20 -0.29409 -0.00001 -0.00156 -0.00165 -0.00321 -0.29730 D21 1.81520 -0.00005 -0.00128 -0.00184 -0.00311 1.81209 D22 -2.43346 -0.00003 -0.00069 -0.00177 -0.00247 -2.43593 D23 0.00402 0.00000 0.00082 0.00015 0.00096 0.00498 D24 -3.13585 -0.00001 0.00088 -0.00005 0.00083 -3.13502 D25 3.12032 0.00000 0.00156 0.00014 0.00170 3.12203 D26 -0.01955 -0.00001 0.00163 -0.00006 0.00157 -0.01798 D27 -0.33104 0.00003 0.00478 0.00133 0.00611 -0.32493 D28 1.80311 0.00002 0.00455 0.00137 0.00592 1.80903 D29 -2.34565 0.00001 0.00544 0.00129 0.00673 -2.33891 D30 2.83693 0.00003 0.00401 0.00134 0.00535 2.84227 D31 -1.31211 0.00002 0.00378 0.00138 0.00516 -1.30695 D32 0.82232 0.00001 0.00468 0.00130 0.00597 0.82829 D33 -0.00089 0.00000 0.00008 -0.00012 -0.00004 -0.00093 D34 -3.14119 0.00000 0.00008 -0.00013 -0.00005 -3.14124 D35 3.13899 0.00000 0.00001 0.00008 0.00009 3.13908 D36 -0.00131 0.00000 0.00002 0.00007 0.00008 -0.00123 D37 0.69590 0.00000 0.00313 0.00173 0.00486 0.70077 D38 -1.28066 0.00004 0.00354 0.00183 0.00537 -1.27528 D39 -1.43437 0.00001 0.00284 0.00191 0.00475 -1.42962 D40 2.87226 0.00005 0.00325 0.00201 0.00526 2.87752 D41 2.85564 0.00003 0.00232 0.00183 0.00415 2.85978 D42 0.87908 0.00007 0.00272 0.00193 0.00466 0.88374 D43 0.93301 0.00000 -0.00252 -0.00086 -0.00338 0.92963 D44 -1.22382 0.00000 -0.00277 -0.00087 -0.00364 -1.22745 D45 3.04625 0.00000 -0.00309 -0.00084 -0.00393 3.04232 D46 -1.05631 0.00003 -0.00119 -0.00061 -0.00179 -1.05811 D47 0.88862 0.00004 -0.00138 -0.00050 -0.00188 0.88674 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.015319 0.001800 NO RMS Displacement 0.003414 0.001200 NO Predicted change in Energy=-7.502397D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.318356 -1.049561 0.038643 2 6 0 -3.926309 -1.044027 -0.007958 3 6 0 -3.207237 0.168539 0.002009 4 6 0 -3.912823 1.380833 0.065864 5 6 0 -5.318674 1.364807 0.110119 6 6 0 -6.019751 0.161028 0.097353 7 1 0 -5.861226 -1.993338 0.027662 8 1 0 -3.386790 -1.988588 -0.056222 9 6 0 -1.718823 0.085080 -0.034582 10 6 0 -3.248398 2.731076 0.057768 11 1 0 -5.867123 2.305597 0.153469 12 1 0 -7.107468 0.160594 0.131607 13 16 0 -0.879447 1.640885 -0.477134 14 8 0 -1.862602 2.696210 0.398662 15 8 0 -1.092801 1.854429 -1.910626 16 1 0 -1.339090 -0.225087 0.960507 17 1 0 -1.393191 -0.699667 -0.748228 18 1 0 -3.349931 3.212803 -0.939104 19 1 0 -3.664716 3.405109 0.836408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392838 0.000000 3 C 2.437608 1.409780 0.000000 4 C 2.807682 2.426021 1.404131 0.000000 5 C 2.415426 2.784799 2.429179 1.406639 0.000000 6 C 1.400331 2.417798 2.814140 2.434762 1.393111 7 H 1.088827 2.155543 3.423161 3.896507 3.402691 8 H 2.149818 1.088855 2.165370 3.412421 3.873643 9 C 3.774839 2.479635 1.491202 2.550039 3.823293 10 C 4.310256 3.836051 2.563474 1.504886 2.481022 11 H 3.401678 3.874636 3.415399 2.163828 1.089844 12 H 2.161953 3.404462 3.902391 3.420389 2.156473 13 S 5.216171 4.088062 2.795709 3.092546 4.486404 14 O 5.109075 4.291108 2.890415 2.458531 3.714878 15 O 5.485264 4.477718 3.312286 3.476108 4.709686 16 H 4.167031 2.881370 2.136266 3.162826 4.368983 17 H 4.018521 2.661441 2.146486 3.367458 4.517547 18 H 4.795668 4.395436 3.189608 2.164006 2.896879 19 H 4.818199 4.536100 3.373558 2.180135 2.725051 6 7 8 9 10 6 C 0.000000 7 H 2.161314 0.000000 8 H 3.402487 2.475862 0.000000 9 C 4.303622 4.634998 2.661331 0.000000 10 C 3.779830 5.398876 4.723068 3.057682 0.000000 11 H 2.150726 4.300780 4.963472 4.708976 2.654790 12 H 1.088256 2.490652 4.300896 5.391736 4.637375 13 S 5.379846 6.187126 4.431367 1.822343 2.662060 14 O 4.878507 6.174018 4.947465 2.650730 1.427535 15 O 5.583406 6.426519 4.844582 2.653684 3.047898 16 H 4.775218 4.944354 2.887343 1.109325 3.633083 17 H 4.781304 4.715817 2.472777 1.109575 3.982640 18 H 4.185155 5.860474 5.275918 3.641610 1.111811 19 H 4.076329 5.884043 5.474121 3.945594 1.110821 11 12 13 14 15 11 H 0.000000 12 H 2.477897 0.000000 13 S 5.071135 6.430402 0.000000 14 O 4.030991 5.831748 1.687402 0.000000 15 O 5.220937 6.573888 1.464930 2.575655 0.000000 16 H 5.249643 5.840378 2.399986 3.020548 3.553652 17 H 5.464498 5.845265 2.411558 3.614926 2.822199 18 H 2.890155 4.957972 2.964394 2.066067 2.807788 19 H 2.554590 4.782903 3.549028 1.985390 4.070080 16 17 18 19 16 H 0.000000 17 H 1.774240 0.000000 18 H 4.412606 4.378663 0.000000 19 H 4.313034 4.951776 1.813426 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 2.978490 -0.856759 0.110809 2 6 0 1.735486 -1.445067 -0.110167 3 6 0 0.568927 -0.658600 -0.200104 4 6 0 0.673072 0.735579 -0.069704 5 6 0 1.932545 1.319997 0.155719 6 6 0 3.078887 0.533472 0.245368 7 1 0 3.871078 -1.476388 0.180748 8 1 0 1.663641 -2.526836 -0.211263 9 6 0 -0.718983 -1.366207 -0.453607 10 6 0 -0.508091 1.666432 -0.124903 11 1 0 2.013207 2.401528 0.263166 12 1 0 4.048113 0.996384 0.420336 13 16 0 -2.211239 -0.379423 -0.106675 14 8 0 -1.668944 1.093365 -0.726461 15 8 0 -2.333667 -0.278482 1.349636 16 1 0 -0.768343 -1.679398 -1.516658 17 1 0 -0.772456 -2.298167 0.146182 18 1 0 -0.780631 2.016033 0.894717 19 1 0 -0.315903 2.545458 -0.776286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1848152 0.7280399 0.6069657 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8074919278 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000150 -0.000227 -0.000124 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) = -0.779802692764E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105197 0.000045522 0.000013542 2 6 0.000088982 0.000075367 -0.000048067 3 6 0.000072077 -0.000157596 -0.000040509 4 6 -0.000175535 0.000052287 0.000054046 5 6 0.000114721 0.000061829 -0.000002649 6 6 -0.000020874 -0.000118385 -0.000010631 7 1 0.000010245 -0.000003562 -0.000009924 8 1 -0.000009969 -0.000012919 -0.000004930 9 6 -0.000207889 -0.000160385 -0.000089159 10 6 0.000204210 -0.000002355 0.000125414 11 1 -0.000016225 -0.000003799 0.000010195 12 1 0.000004167 0.000010740 0.000008110 13 16 0.000029673 0.000213936 0.000060745 14 8 0.000003734 -0.000055993 -0.000189246 15 8 -0.000015450 0.000055787 -0.000008943 16 1 0.000020853 0.000044860 0.000084087 17 1 0.000048670 -0.000052866 0.000085221 18 1 -0.000031158 0.000004834 -0.000004027 19 1 -0.000015036 0.000002698 -0.000033276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213936 RMS 0.000081796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217211 RMS 0.000041231 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 DE= -1.33D-06 DEPred=-7.50D-07 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 2.3907D+00 6.6752D-02 Trust test= 1.77D+00 RLast= 2.23D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 0 Eigenvalues --- 0.00126 0.00389 0.01820 0.01900 0.02020 Eigenvalues --- 0.02057 0.02105 0.02155 0.02176 0.02267 Eigenvalues --- 0.02309 0.05006 0.06263 0.06866 0.07266 Eigenvalues --- 0.08193 0.11480 0.11993 0.12422 0.13596 Eigenvalues --- 0.14122 0.15749 0.16000 0.16011 0.16033 Eigenvalues --- 0.19763 0.21149 0.22002 0.22608 0.23756 Eigenvalues --- 0.24609 0.25418 0.33651 0.33679 0.33687 Eigenvalues --- 0.33756 0.36947 0.37044 0.37397 0.38795 Eigenvalues --- 0.39120 0.39788 0.39952 0.41820 0.43258 Eigenvalues --- 0.48428 0.49021 0.50344 0.55259 0.59516 Eigenvalues --- 0.73772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.52639585D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.85692 -2.18531 -0.09772 0.51411 -0.08800 Iteration 1 RMS(Cart)= 0.00625170 RMS(Int)= 0.00002177 Iteration 2 RMS(Cart)= 0.00002663 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63208 0.00007 -0.00007 0.00008 0.00000 2.63208 R2 2.64624 -0.00005 0.00002 0.00000 0.00002 2.64626 R3 2.05759 0.00000 0.00001 0.00000 0.00001 2.05759 R4 2.66410 -0.00005 -0.00004 -0.00006 -0.00010 2.66400 R5 2.05764 0.00001 0.00000 0.00000 -0.00001 2.05763 R6 2.65342 0.00010 0.00004 0.00003 0.00007 2.65349 R7 2.81796 -0.00003 -0.00012 -0.00002 -0.00014 2.81782 R8 2.65816 -0.00006 0.00006 0.00002 0.00007 2.65824 R9 2.84382 0.00006 -0.00018 0.00005 -0.00013 2.84369 R10 2.63260 0.00007 -0.00009 0.00006 -0.00002 2.63257 R11 2.05951 0.00001 0.00001 0.00000 0.00001 2.05952 R12 2.05651 0.00000 0.00002 0.00001 0.00003 2.05653 R13 3.44373 0.00022 -0.00040 -0.00001 -0.00041 3.44332 R14 2.09632 0.00007 -0.00020 0.00000 -0.00020 2.09612 R15 2.09679 0.00000 0.00003 -0.00009 -0.00006 2.09673 R16 2.69765 -0.00011 0.00052 -0.00003 0.00049 2.69814 R17 2.10102 0.00001 -0.00017 0.00002 -0.00015 2.10087 R18 2.09915 -0.00002 -0.00003 0.00004 0.00001 2.09916 R19 3.18873 -0.00016 0.00003 0.00003 0.00006 3.18879 R20 2.76832 0.00002 -0.00010 -0.00003 -0.00014 2.76818 A1 2.09274 0.00000 -0.00001 0.00000 -0.00001 2.09272 A2 2.09602 -0.00001 0.00003 -0.00003 0.00000 2.09602 A3 2.09443 0.00001 -0.00002 0.00003 0.00001 2.09444 A4 2.10941 0.00001 -0.00005 -0.00001 -0.00007 2.10935 A5 2.08662 -0.00002 0.00011 -0.00002 0.00009 2.08671 A6 2.08715 0.00001 -0.00005 0.00003 -0.00003 2.08712 A7 2.07900 -0.00001 0.00013 0.00004 0.00017 2.07918 A8 2.04969 0.00005 0.00050 0.00012 0.00063 2.05031 A9 2.15436 -0.00003 -0.00062 -0.00016 -0.00079 2.15358 A10 2.08727 0.00000 -0.00015 -0.00002 -0.00017 2.08711 A11 2.15621 -0.00002 0.00045 0.00014 0.00058 2.15679 A12 2.03942 0.00002 -0.00028 -0.00013 -0.00039 2.03902 A13 2.10891 0.00000 0.00003 0.00000 0.00003 2.10894 A14 2.08791 0.00002 -0.00011 0.00005 -0.00006 2.08785 A15 2.08636 -0.00002 0.00008 -0.00005 0.00003 2.08639 A16 2.08901 0.00000 0.00005 0.00000 0.00004 2.08905 A17 2.09625 0.00001 -0.00005 0.00004 -0.00001 2.09624 A18 2.09792 -0.00001 0.00000 -0.00003 -0.00003 2.09789 A19 2.00195 -0.00001 -0.00097 -0.00041 -0.00140 2.00055 A20 1.91273 0.00000 0.00043 -0.00003 0.00041 1.91313 A21 1.92654 0.00003 -0.00001 0.00025 0.00024 1.92679 A22 1.87431 -0.00003 0.00005 0.00013 0.00018 1.87449 A23 1.88856 0.00002 0.00005 0.00013 0.00018 1.88874 A24 1.85327 -0.00002 0.00057 -0.00005 0.00052 1.85379 A25 1.98822 0.00005 0.00064 0.00041 0.00104 1.98925 A26 1.93185 -0.00003 0.00024 -0.00009 0.00015 1.93200 A27 1.95540 -0.00001 -0.00039 -0.00017 -0.00056 1.95484 A28 1.88951 0.00000 -0.00073 -0.00019 -0.00091 1.88860 A29 1.78366 0.00001 -0.00070 0.00007 -0.00063 1.78303 A30 1.90854 -0.00001 0.00090 -0.00003 0.00087 1.90941 A31 1.71078 0.00001 -0.00141 -0.00027 -0.00169 1.70909 A32 1.87026 0.00004 0.00066 0.00020 0.00086 1.87111 A33 1.90907 -0.00003 -0.00048 0.00011 -0.00037 1.90870 A34 2.04535 0.00005 0.00004 0.00037 0.00040 2.04575 D1 -0.00089 0.00000 0.00041 -0.00010 0.00032 -0.00058 D2 -3.13873 -0.00001 0.00031 0.00010 0.00041 -3.13832 D3 3.13877 0.00000 0.00042 -0.00017 0.00025 3.13902 D4 0.00094 0.00000 0.00031 0.00004 0.00035 0.00128 D5 -0.00113 0.00001 -0.00066 0.00003 -0.00063 -0.00176 D6 3.13918 0.00001 -0.00066 -0.00005 -0.00071 3.13847 D7 -3.14080 0.00001 -0.00066 0.00010 -0.00056 -3.14136 D8 -0.00049 0.00001 -0.00066 0.00001 -0.00065 -0.00114 D9 0.00492 -0.00001 0.00059 0.00006 0.00065 0.00558 D10 3.12970 -0.00002 0.00131 -0.00005 0.00126 3.13096 D11 -3.14043 0.00000 0.00070 -0.00014 0.00056 -3.13987 D12 -0.01565 -0.00002 0.00141 -0.00025 0.00116 -0.01449 D13 -0.00689 0.00001 -0.00134 0.00004 -0.00130 -0.00819 D14 -3.12220 0.00002 -0.00207 0.00004 -0.00202 -3.12422 D15 -3.13060 0.00003 -0.00211 0.00016 -0.00196 -3.13256 D16 0.03727 0.00003 -0.00284 0.00016 -0.00268 0.03459 D17 2.86189 0.00000 -0.00595 -0.00258 -0.00853 2.85336 D18 -1.31191 -0.00004 -0.00624 -0.00271 -0.00895 -1.32086 D19 0.72326 -0.00005 -0.00529 -0.00264 -0.00793 0.71533 D20 -0.29730 -0.00002 -0.00519 -0.00269 -0.00788 -0.30518 D21 1.81209 -0.00006 -0.00548 -0.00283 -0.00831 1.80378 D22 -2.43593 -0.00006 -0.00454 -0.00276 -0.00729 -2.44322 D23 0.00498 -0.00001 0.00111 -0.00011 0.00100 0.00598 D24 -3.13502 -0.00001 0.00096 0.00012 0.00108 -3.13394 D25 3.12203 -0.00001 0.00180 -0.00011 0.00169 3.12372 D26 -0.01798 -0.00001 0.00165 0.00012 0.00178 -0.01620 D27 -0.32493 0.00002 0.00799 0.00252 0.01050 -0.31443 D28 1.80903 0.00002 0.00767 0.00251 0.01017 1.81920 D29 -2.33891 -0.00002 0.00872 0.00228 0.01101 -2.32791 D30 2.84227 0.00002 0.00727 0.00252 0.00979 2.85207 D31 -1.30695 0.00003 0.00696 0.00251 0.00946 -1.29749 D32 0.82829 -0.00002 0.00801 0.00228 0.01029 0.83859 D33 -0.00093 0.00000 -0.00010 0.00008 -0.00003 -0.00095 D34 -3.14124 0.00000 -0.00010 0.00016 0.00006 -3.14118 D35 3.13908 0.00000 0.00005 -0.00016 -0.00011 3.13897 D36 -0.00123 0.00000 0.00005 -0.00007 -0.00003 -0.00126 D37 0.70077 -0.00001 0.00705 0.00239 0.00944 0.71020 D38 -1.27528 0.00001 0.00794 0.00232 0.01026 -1.26502 D39 -1.42962 0.00002 0.00710 0.00260 0.00970 -1.41992 D40 2.87752 0.00003 0.00800 0.00253 0.01053 2.88804 D41 2.85978 0.00004 0.00639 0.00252 0.00891 2.86870 D42 0.88374 0.00006 0.00729 0.00245 0.00974 0.89347 D43 0.92963 -0.00001 -0.00457 -0.00232 -0.00689 0.92273 D44 -1.22745 0.00000 -0.00476 -0.00235 -0.00712 -1.23457 D45 3.04232 0.00001 -0.00516 -0.00228 -0.00744 3.03488 D46 -1.05811 0.00003 -0.00245 -0.00005 -0.00249 -1.06059 D47 0.88674 0.00006 -0.00247 0.00009 -0.00238 0.88435 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.026963 0.001800 NO RMS Displacement 0.006253 0.001200 NO Predicted change in Energy=-9.713931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.317809 -1.049305 0.036639 2 6 0 -3.925676 -1.044145 -0.007395 3 6 0 -3.206415 0.168239 0.003609 4 6 0 -3.911663 1.380811 0.066670 5 6 0 -5.317659 1.365109 0.107534 6 6 0 -6.018996 0.161511 0.093380 7 1 0 -5.860902 -1.992953 0.025119 8 1 0 -3.386231 -1.988802 -0.054527 9 6 0 -1.718009 0.085455 -0.031858 10 6 0 -3.247415 2.731081 0.062126 11 1 0 -5.865954 2.306071 0.149240 12 1 0 -7.106808 0.161391 0.124954 13 16 0 -0.881869 1.639141 -0.486912 14 8 0 -1.859138 2.695846 0.393859 15 8 0 -1.107069 1.849090 -1.919049 16 1 0 -1.337966 -0.215928 0.965693 17 1 0 -1.391392 -0.704339 -0.739410 18 1 0 -3.354955 3.218496 -0.931258 19 1 0 -3.658826 3.399951 0.847802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392839 0.000000 3 C 2.437516 1.409727 0.000000 4 C 2.807777 2.426127 1.404166 0.000000 5 C 2.415454 2.784840 2.429125 1.406678 0.000000 6 C 1.400342 2.417799 2.814021 2.434802 1.393098 7 H 1.088832 2.155550 3.423085 3.896607 3.402718 8 H 2.149874 1.088852 2.165303 3.412485 3.873680 9 C 3.775040 2.479997 1.491128 2.549465 3.822882 10 C 4.310278 3.836301 2.563838 1.504818 2.480696 11 H 3.401718 3.874682 3.415359 2.163834 1.089851 12 H 2.161967 3.404473 3.902286 3.420429 2.156454 13 S 5.213387 4.085917 2.794223 3.090767 4.483826 14 O 5.110397 4.291750 2.890718 2.459518 3.716747 15 O 5.473183 4.468754 3.305923 3.468156 4.697908 16 H 4.170948 2.886015 2.136421 3.159388 4.367388 17 H 4.017213 2.659682 2.146574 3.368884 4.518352 18 H 4.796221 4.398790 3.193761 2.163994 2.892462 19 H 4.817269 4.533493 3.370653 2.179684 2.727692 6 7 8 9 10 6 C 0.000000 7 H 2.161336 0.000000 8 H 3.402525 2.475955 0.000000 9 C 4.303482 4.635362 2.661958 0.000000 10 C 3.779594 5.398906 4.723365 3.057328 0.000000 11 H 2.150739 4.300818 4.963514 4.708436 2.654236 12 H 1.088270 2.490673 4.300958 5.391614 4.637043 13 S 5.376821 6.184259 4.429532 1.822127 2.662627 14 O 4.880324 6.175348 4.947625 2.648640 1.427795 15 O 5.569992 6.414047 4.837399 2.654269 3.046972 16 H 4.776551 4.949691 2.894705 1.109221 3.625920 17 H 4.781000 4.713974 2.469472 1.109542 3.986150 18 H 4.182362 5.861197 5.280681 3.647528 1.111733 19 H 4.077628 5.882972 5.470573 3.940362 1.110826 11 12 13 14 15 11 H 0.000000 12 H 2.477894 0.000000 13 S 5.068588 6.427129 0.000000 14 O 4.033154 5.833850 1.687435 0.000000 15 O 5.208995 6.559202 1.464858 2.575295 0.000000 16 H 5.246880 5.841982 2.399869 3.012814 3.555186 17 H 5.465708 5.844877 2.411487 3.614463 2.827080 18 H 2.881859 4.953572 2.967821 2.065567 2.811405 19 H 2.560464 4.785327 3.548719 1.985121 4.070884 16 17 18 19 16 H 0.000000 17 H 1.774478 0.000000 18 H 4.411569 4.391016 0.000000 19 H 4.298241 4.950323 1.813924 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 2.976901 -0.856167 0.111882 2 6 0 1.734597 -1.444581 -0.112728 3 6 0 0.568096 -0.658316 -0.204345 4 6 0 0.671464 0.735841 -0.072728 5 6 0 1.930182 1.320241 0.157157 6 6 0 3.076475 0.533901 0.248829 7 1 0 3.869558 -1.475587 0.182866 8 1 0 1.663214 -2.526239 -0.215299 9 6 0 -0.719673 -1.365225 -0.460068 10 6 0 -0.509065 1.667141 -0.131959 11 1 0 2.010195 2.401629 0.266575 12 1 0 4.045065 0.996841 0.427303 13 16 0 -2.210397 -0.380810 -0.101157 14 8 0 -1.672855 1.091601 -0.726052 15 8 0 -2.321624 -0.278372 1.355875 16 1 0 -0.771971 -1.670039 -1.525303 17 1 0 -0.771224 -2.301544 0.133002 18 1 0 -0.779020 2.024493 0.885574 19 1 0 -0.317498 2.540563 -0.791026 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1814419 0.7289731 0.6079611 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8528039395 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 -0.000422 -0.000197 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779827785410E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112968 0.000046550 0.000020767 2 6 0.000093678 0.000072166 -0.000063396 3 6 0.000039895 -0.000101647 -0.000057705 4 6 -0.000222004 -0.000014830 0.000083939 5 6 0.000131824 0.000076884 0.000005053 6 6 -0.000026783 -0.000130097 -0.000014879 7 1 0.000011325 0.000001378 -0.000016485 8 1 -0.000014361 -0.000015250 -0.000006205 9 6 -0.000189687 -0.000239833 -0.000148732 10 6 0.000411387 -0.000003472 0.000179232 11 1 -0.000018516 -0.000008603 0.000020245 12 1 0.000010511 0.000009062 0.000013461 13 16 -0.000009243 0.000293523 0.000054780 14 8 -0.000112505 -0.000019827 -0.000176319 15 8 0.000029338 0.000031546 -0.000062827 16 1 0.000026383 0.000012125 0.000116106 17 1 0.000061807 -0.000069681 0.000125614 18 1 -0.000057097 0.000022991 -0.000012858 19 1 -0.000052984 0.000037014 -0.000059792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411387 RMS 0.000107205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296134 RMS 0.000054486 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 DE= -2.51D-06 DEPred=-9.71D-07 R= 2.58D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-02 DXNew= 2.3907D+00 1.2757D-01 Trust test= 2.58D+00 RLast= 4.25D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 0 Eigenvalues --- 0.00059 0.00369 0.01798 0.01896 0.01954 Eigenvalues --- 0.02026 0.02057 0.02154 0.02178 0.02223 Eigenvalues --- 0.02304 0.05011 0.06138 0.06830 0.08109 Eigenvalues --- 0.08348 0.11281 0.11953 0.12357 0.13990 Eigenvalues --- 0.14571 0.15607 0.16000 0.16011 0.16121 Eigenvalues --- 0.19523 0.20906 0.22001 0.22606 0.23363 Eigenvalues --- 0.24509 0.24952 0.33650 0.33679 0.33689 Eigenvalues --- 0.33745 0.36872 0.37093 0.37426 0.38561 Eigenvalues --- 0.39138 0.39841 0.39906 0.41840 0.43244 Eigenvalues --- 0.48431 0.49512 0.50322 0.55596 0.59533 Eigenvalues --- 0.79174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.63386274D-07. DidBck=F Rises=F RFO-DIIS coefs: 5.36484 -6.98283 0.80818 2.91017 -1.10036 Iteration 1 RMS(Cart)= 0.01839122 RMS(Int)= 0.00019575 Iteration 2 RMS(Cart)= 0.00024075 RMS(Int)= 0.00003684 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63208 0.00007 0.00038 -0.00013 0.00026 2.63234 R2 2.64626 -0.00006 -0.00027 0.00000 -0.00025 2.64601 R3 2.05759 -0.00001 -0.00001 0.00000 -0.00002 2.05758 R4 2.66400 -0.00005 -0.00058 0.00006 -0.00053 2.66347 R5 2.05763 0.00001 0.00001 -0.00002 0.00000 2.05763 R6 2.65349 0.00010 0.00040 0.00002 0.00039 2.65388 R7 2.81782 0.00001 -0.00038 -0.00009 -0.00049 2.81733 R8 2.65824 -0.00007 -0.00022 0.00001 -0.00021 2.65803 R9 2.84369 0.00013 0.00016 -0.00007 0.00009 2.84378 R10 2.63257 0.00008 0.00031 -0.00009 0.00023 2.63280 R11 2.05952 0.00000 0.00003 -0.00002 0.00001 2.05953 R12 2.05653 -0.00001 0.00000 0.00001 0.00001 2.05654 R13 3.44332 0.00030 -0.00044 0.00018 -0.00027 3.44306 R14 2.09612 0.00011 0.00001 -0.00009 -0.00008 2.09604 R15 2.09673 -0.00001 -0.00037 -0.00021 -0.00057 2.09615 R16 2.69814 -0.00022 0.00026 -0.00012 0.00015 2.69829 R17 2.10087 0.00003 -0.00021 0.00007 -0.00014 2.10073 R18 2.09916 0.00000 0.00005 0.00004 0.00009 2.09925 R19 3.18879 -0.00012 0.00031 0.00004 0.00037 3.18916 R20 2.76818 0.00006 -0.00036 -0.00011 -0.00047 2.76771 A1 2.09272 0.00000 -0.00004 0.00001 -0.00003 2.09270 A2 2.09602 -0.00001 -0.00018 0.00003 -0.00016 2.09586 A3 2.09444 0.00001 0.00022 -0.00004 0.00018 2.09462 A4 2.10935 0.00001 -0.00010 -0.00005 -0.00017 2.10917 A5 2.08671 -0.00002 -0.00013 0.00010 -0.00002 2.08669 A6 2.08712 0.00002 0.00023 -0.00004 0.00019 2.08732 A7 2.07918 -0.00002 0.00031 0.00006 0.00039 2.07956 A8 2.05031 0.00004 0.00171 0.00030 0.00212 2.05243 A9 2.15358 -0.00002 -0.00202 -0.00036 -0.00250 2.15107 A10 2.08711 0.00000 -0.00028 -0.00006 -0.00032 2.08679 A11 2.15679 -0.00002 0.00118 0.00014 0.00121 2.15800 A12 2.03902 0.00001 -0.00089 -0.00010 -0.00089 2.03813 A13 2.10894 0.00000 0.00005 -0.00002 0.00001 2.10895 A14 2.08785 0.00002 0.00021 -0.00007 0.00015 2.08800 A15 2.08639 -0.00002 -0.00026 0.00009 -0.00016 2.08623 A16 2.08905 0.00000 0.00005 0.00006 0.00012 2.08917 A17 2.09624 0.00001 0.00019 -0.00007 0.00012 2.09636 A18 2.09789 -0.00001 -0.00024 0.00001 -0.00024 2.09765 A19 2.00055 -0.00006 -0.00373 -0.00079 -0.00467 1.99588 A20 1.91313 -0.00001 0.00054 0.00013 0.00071 1.91384 A21 1.92679 0.00007 0.00151 0.00057 0.00213 1.92891 A22 1.87449 0.00001 0.00014 -0.00007 0.00010 1.87459 A23 1.88874 0.00004 0.00137 0.00009 0.00152 1.89026 A24 1.85379 -0.00004 0.00043 0.00012 0.00053 1.85432 A25 1.98925 0.00006 0.00311 0.00049 0.00349 1.99274 A26 1.93200 -0.00005 -0.00049 -0.00007 -0.00055 1.93145 A27 1.95484 0.00000 -0.00127 -0.00006 -0.00130 1.95355 A28 1.88860 0.00001 -0.00176 -0.00028 -0.00201 1.88659 A29 1.78303 0.00003 -0.00059 -0.00018 -0.00073 1.78229 A30 1.90941 -0.00004 0.00097 0.00009 0.00106 1.91046 A31 1.70909 0.00003 -0.00402 -0.00077 -0.00493 1.70416 A32 1.87111 0.00003 0.00260 0.00008 0.00268 1.87379 A33 1.90870 0.00001 -0.00052 0.00077 0.00029 1.90899 A34 2.04575 0.00005 0.00185 0.00000 0.00177 2.04752 D1 -0.00058 -0.00001 0.00035 0.00021 0.00056 -0.00001 D2 -3.13832 -0.00001 0.00028 0.00006 0.00033 -3.13799 D3 3.13902 0.00000 0.00031 0.00016 0.00047 3.13950 D4 0.00128 -0.00001 0.00024 0.00000 0.00024 0.00152 D5 -0.00176 0.00001 -0.00043 0.00009 -0.00034 -0.00209 D6 3.13847 0.00001 -0.00075 0.00011 -0.00064 3.13783 D7 -3.14136 0.00001 -0.00040 0.00015 -0.00024 3.14158 D8 -0.00114 0.00001 -0.00071 0.00017 -0.00055 -0.00169 D9 0.00558 -0.00001 0.00048 -0.00043 0.00004 0.00562 D10 3.13096 -0.00003 0.00066 -0.00049 0.00016 3.13112 D11 -3.13987 0.00000 0.00055 -0.00027 0.00028 -3.13959 D12 -0.01449 -0.00002 0.00073 -0.00033 0.00040 -0.01409 D13 -0.00819 0.00002 -0.00121 0.00033 -0.00087 -0.00905 D14 -3.12422 0.00003 -0.00176 0.00077 -0.00097 -3.12520 D15 -3.13256 0.00004 -0.00143 0.00039 -0.00104 -3.13360 D16 0.03459 0.00005 -0.00199 0.00083 -0.00115 0.03344 D17 2.85336 -0.00001 -0.02389 -0.00467 -0.02854 2.82482 D18 -1.32086 -0.00005 -0.02588 -0.00521 -0.03109 -1.35195 D19 0.71533 -0.00007 -0.02415 -0.00465 -0.02878 0.68655 D20 -0.30518 -0.00003 -0.02368 -0.00473 -0.02839 -0.33357 D21 1.80378 -0.00007 -0.02566 -0.00527 -0.03094 1.77284 D22 -2.44322 -0.00009 -0.02394 -0.00471 -0.02862 -2.47185 D23 0.00598 -0.00001 0.00114 -0.00003 0.00110 0.00709 D24 -3.13394 -0.00002 0.00125 -0.00011 0.00114 -3.13280 D25 3.12372 -0.00002 0.00168 -0.00044 0.00123 3.12495 D26 -0.01620 -0.00002 0.00180 -0.00052 0.00127 -0.01494 D27 -0.31443 0.00001 0.02454 0.00295 0.02750 -0.28693 D28 1.81920 0.00003 0.02411 0.00288 0.02697 1.84617 D29 -2.32791 -0.00006 0.02411 0.00290 0.02703 -2.30088 D30 2.85207 0.00002 0.02399 0.00338 0.02739 2.87945 D31 -1.29749 0.00004 0.02356 0.00331 0.02686 -1.27063 D32 0.83859 -0.00005 0.02357 0.00333 0.02692 0.86551 D33 -0.00095 0.00000 -0.00031 -0.00018 -0.00050 -0.00145 D34 -3.14118 0.00000 0.00000 -0.00020 -0.00019 -3.14137 D35 3.13897 0.00000 -0.00043 -0.00010 -0.00053 3.13843 D36 -0.00126 0.00000 -0.00011 -0.00012 -0.00023 -0.00148 D37 0.71020 -0.00001 0.02430 0.00449 0.02877 0.73897 D38 -1.26502 -0.00005 0.02572 0.00394 0.02967 -1.23536 D39 -1.41992 0.00004 0.02595 0.00490 0.03085 -1.38907 D40 2.88804 0.00000 0.02737 0.00434 0.03175 2.91979 D41 2.86870 0.00007 0.02471 0.00475 0.02944 2.89814 D42 0.89347 0.00003 0.02613 0.00420 0.03033 0.92381 D43 0.92273 -0.00002 -0.01865 -0.00232 -0.02099 0.90174 D44 -1.23457 0.00000 -0.01883 -0.00235 -0.02118 -1.25575 D45 3.03488 0.00002 -0.01896 -0.00225 -0.02123 3.01365 D46 -1.06059 0.00002 -0.00445 -0.00118 -0.00556 -1.06616 D47 0.88435 0.00008 -0.00348 -0.00121 -0.00467 0.87968 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.073430 0.001800 NO RMS Displacement 0.018403 0.001200 NO Predicted change in Energy=-5.072123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.316406 -1.048389 0.028028 2 6 0 -3.923951 -1.044262 -0.009818 3 6 0 -3.204122 0.167385 0.007332 4 6 0 -3.908508 1.380706 0.070268 5 6 0 -5.314597 1.365945 0.103837 6 6 0 -6.016781 0.162784 0.083909 7 1 0 -5.860039 -1.991656 0.012242 8 1 0 -3.385078 -1.989259 -0.056629 9 6 0 -1.715714 0.086902 -0.021856 10 6 0 -3.244423 2.731114 0.073259 11 1 0 -5.862576 2.307149 0.144359 12 1 0 -7.104741 0.163657 0.110054 13 16 0 -0.889125 1.633719 -0.515559 14 8 0 -1.849660 2.696196 0.376971 15 8 0 -1.145927 1.829744 -1.944094 16 1 0 -1.336991 -0.185089 0.984557 17 1 0 -1.383321 -0.719708 -0.706913 18 1 0 -3.371052 3.232728 -0.910680 19 1 0 -3.641743 3.387056 0.876949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392975 0.000000 3 C 2.437268 1.409445 0.000000 4 C 2.807928 2.426339 1.404374 0.000000 5 C 2.415525 2.784944 2.428983 1.406566 0.000000 6 C 1.400210 2.417784 2.813704 2.434817 1.393218 7 H 1.088824 2.155569 3.422773 3.896750 3.402849 8 H 2.149983 1.088850 2.165168 3.412733 3.873782 9 C 3.775759 2.481126 1.490869 2.547697 3.821480 10 C 4.310429 3.836942 2.564893 1.504866 2.479968 11 H 3.401687 3.874789 3.415368 2.163831 1.089857 12 H 2.161927 3.404536 3.901973 3.420336 2.156422 13 S 5.204806 4.078912 2.789760 3.086079 4.476623 14 O 5.114881 4.294568 2.892419 2.462405 3.721553 15 O 5.437445 4.440580 3.287502 3.448354 4.667648 16 H 4.182819 2.901606 2.136676 3.146480 4.359211 17 H 4.014639 2.654445 2.147649 3.375251 4.523515 18 H 4.795158 4.405666 3.204206 2.163586 2.879494 19 H 4.816465 4.527977 3.363633 2.178839 2.735148 6 7 8 9 10 6 C 0.000000 7 H 2.161322 0.000000 8 H 3.402484 2.475920 0.000000 9 C 4.303036 4.636485 2.664288 0.000000 10 C 3.779206 5.399048 4.724254 3.055790 0.000000 11 H 2.150753 4.300835 4.963619 4.706760 2.653210 12 H 1.088275 2.490828 4.301014 5.391188 4.636297 13 S 5.368041 6.175103 4.423389 1.821986 2.664284 14 O 4.885587 6.179977 4.949647 2.642995 1.427874 15 O 5.533242 6.375986 4.812599 2.656531 3.047272 16 H 4.778348 4.966592 2.921260 1.109178 3.601805 17 H 4.782587 4.709144 2.457979 1.109237 3.997567 18 H 4.172966 5.860121 5.291385 3.664202 1.111660 19 H 4.082358 5.882099 5.462802 3.925361 1.110874 11 12 13 14 15 11 H 0.000000 12 H 2.477642 0.000000 13 S 5.062036 6.417660 0.000000 14 O 4.038435 5.839596 1.687630 0.000000 15 O 5.180379 6.519420 1.464611 2.575523 0.000000 16 H 5.234319 5.844084 2.399790 2.988945 3.559923 17 H 5.472682 5.846573 2.412356 3.613956 2.843708 18 H 2.859631 4.939790 2.978744 2.064109 2.826215 19 H 2.575847 4.792785 3.548264 1.984648 4.075856 16 17 18 19 16 H 0.000000 17 H 1.774552 0.000000 18 H 4.405769 4.428809 0.000000 19 H 4.252490 4.947181 1.814582 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 2.971641 -0.855607 0.116498 2 6 0 1.730907 -1.443643 -0.118393 3 6 0 0.565458 -0.657162 -0.216937 4 6 0 0.667555 0.736969 -0.081878 5 6 0 1.924356 1.320656 0.159349 6 6 0 3.070034 0.533999 0.257579 7 1 0 3.863730 -1.475255 0.192324 8 1 0 1.660355 -2.525076 -0.223842 9 6 0 -0.721846 -1.360477 -0.483179 10 6 0 -0.511500 1.669683 -0.148907 11 1 0 2.003659 2.401713 0.272553 12 1 0 4.037126 0.996684 0.444659 13 16 0 -2.207789 -0.383862 -0.085900 14 8 0 -1.684253 1.089578 -0.720706 15 8 0 -2.287587 -0.283497 1.373087 16 1 0 -0.782149 -1.634740 -1.556221 17 1 0 -0.769060 -2.312795 0.083628 18 1 0 -0.771523 2.046715 0.864020 19 1 0 -0.322420 2.529382 -0.826556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1712833 0.7316713 0.6107335 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9701925981 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000624 -0.001226 -0.000457 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) = -0.779913734370E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074375 0.000012799 0.000022689 2 6 0.000070988 0.000026467 -0.000059623 3 6 -0.000036553 0.000011775 -0.000072562 4 6 -0.000180881 -0.000085647 0.000100480 5 6 0.000073167 0.000069527 0.000032666 6 6 -0.000038741 -0.000078288 -0.000018703 7 1 0.000003610 0.000005919 -0.000024283 8 1 -0.000010484 -0.000008398 -0.000015733 9 6 -0.000063084 -0.000317714 -0.000198864 10 6 0.000514046 -0.000018406 0.000210589 11 1 -0.000014530 -0.000009596 0.000025881 12 1 0.000010415 0.000000690 0.000018036 13 16 -0.000098189 0.000353432 0.000044556 14 8 -0.000153229 0.000041728 -0.000117567 15 8 0.000096689 -0.000026917 -0.000134350 16 1 0.000010485 -0.000032565 0.000138823 17 1 0.000064134 -0.000075966 0.000152672 18 1 -0.000072591 0.000051184 -0.000026429 19 1 -0.000100878 0.000079978 -0.000078277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514046 RMS 0.000121115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338616 RMS 0.000067219 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 DE= -8.59D-06 DEPred=-5.07D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.3907D+00 3.8606D-01 Trust test= 1.69D+00 RLast= 1.29D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 0 Eigenvalues --- 0.00024 0.00350 0.01768 0.01874 0.01889 Eigenvalues --- 0.02024 0.02051 0.02153 0.02178 0.02212 Eigenvalues --- 0.02300 0.05029 0.06009 0.06764 0.07770 Eigenvalues --- 0.08236 0.11393 0.11973 0.12423 0.13985 Eigenvalues --- 0.15127 0.15930 0.16000 0.16010 0.16796 Eigenvalues --- 0.19528 0.21188 0.22001 0.22591 0.23508 Eigenvalues --- 0.24523 0.25173 0.33649 0.33679 0.33689 Eigenvalues --- 0.33734 0.36834 0.37141 0.37393 0.38439 Eigenvalues --- 0.39424 0.39843 0.40057 0.41839 0.43250 Eigenvalues --- 0.48440 0.49286 0.50331 0.55290 0.57841 Eigenvalues --- 0.77880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.80543822D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.22652 -6.09581 -1.99074 7.87200 -3.01197 Iteration 1 RMS(Cart)= 0.03724013 RMS(Int)= 0.00081861 Iteration 2 RMS(Cart)= 0.00100773 RMS(Int)= 0.00016146 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00016146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63234 0.00006 0.00080 -0.00013 0.00071 2.63306 R2 2.64601 -0.00003 -0.00057 0.00001 -0.00048 2.64553 R3 2.05758 -0.00001 -0.00005 0.00000 -0.00004 2.05754 R4 2.66347 -0.00001 -0.00116 0.00009 -0.00111 2.66235 R5 2.05763 0.00000 -0.00001 -0.00001 -0.00002 2.05761 R6 2.65388 0.00009 0.00086 -0.00006 0.00066 2.65454 R7 2.81733 0.00009 -0.00092 0.00004 -0.00095 2.81639 R8 2.65803 -0.00002 -0.00066 0.00016 -0.00054 2.65748 R9 2.84378 0.00018 0.00082 -0.00017 0.00065 2.84443 R10 2.63280 0.00007 0.00084 -0.00020 0.00068 2.63348 R11 2.05953 0.00000 0.00000 -0.00003 -0.00002 2.05951 R12 2.05654 -0.00001 -0.00002 0.00000 -0.00001 2.05653 R13 3.44306 0.00034 0.00073 -0.00005 0.00065 3.44370 R14 2.09604 0.00014 0.00039 -0.00003 0.00036 2.09640 R15 2.09615 -0.00002 -0.00170 0.00006 -0.00164 2.09451 R16 2.69829 -0.00025 -0.00153 0.00042 -0.00106 2.69723 R17 2.10073 0.00005 0.00025 -0.00002 0.00023 2.10097 R18 2.09925 0.00003 0.00039 0.00004 0.00043 2.09968 R19 3.18916 -0.00003 0.00104 -0.00036 0.00079 3.18994 R20 2.76771 0.00011 -0.00093 -0.00011 -0.00104 2.76668 A1 2.09270 0.00000 -0.00002 -0.00001 -0.00001 2.09268 A2 2.09586 0.00000 -0.00047 0.00013 -0.00035 2.09552 A3 2.09462 0.00000 0.00049 -0.00012 0.00036 2.09498 A4 2.10917 0.00001 -0.00031 -0.00005 -0.00047 2.10870 A5 2.08669 -0.00002 -0.00030 0.00017 -0.00008 2.08661 A6 2.08732 0.00001 0.00062 -0.00012 0.00055 2.08787 A7 2.07956 -0.00001 0.00061 0.00012 0.00083 2.08039 A8 2.05243 0.00000 0.00401 0.00013 0.00460 2.05703 A9 2.15107 0.00001 -0.00465 -0.00025 -0.00546 2.14561 A10 2.08679 0.00000 -0.00033 -0.00018 -0.00043 2.08636 A11 2.15800 0.00000 0.00160 0.00060 0.00171 2.15971 A12 2.03813 0.00000 -0.00132 -0.00042 -0.00133 2.03681 A13 2.10895 0.00000 -0.00012 0.00007 -0.00015 2.10880 A14 2.08800 0.00002 0.00068 -0.00014 0.00058 2.08858 A15 2.08623 -0.00002 -0.00056 0.00007 -0.00043 2.08580 A16 2.08917 0.00000 0.00018 0.00004 0.00025 2.08942 A17 2.09636 0.00000 0.00039 -0.00013 0.00026 2.09662 A18 2.09765 0.00000 -0.00058 0.00008 -0.00051 2.09715 A19 1.99588 -0.00013 -0.00938 -0.00058 -0.01060 1.98529 A20 1.91384 -0.00005 0.00052 -0.00009 0.00056 1.91440 A21 1.92891 0.00012 0.00586 0.00011 0.00618 1.93509 A22 1.87459 0.00008 0.00009 0.00034 0.00051 1.87510 A23 1.89026 0.00006 0.00387 0.00013 0.00430 1.89455 A24 1.85432 -0.00007 -0.00051 0.00016 -0.00043 1.85389 A25 1.99274 0.00005 0.00696 0.00116 0.00766 2.00040 A26 1.93145 -0.00006 -0.00220 0.00002 -0.00211 1.92935 A27 1.95355 0.00001 -0.00202 -0.00032 -0.00222 1.95133 A28 1.88659 0.00002 -0.00278 -0.00092 -0.00358 1.88301 A29 1.78229 0.00005 0.00036 -0.00006 0.00047 1.78276 A30 1.91046 -0.00007 -0.00029 0.00007 -0.00025 1.91021 A31 1.70416 0.00007 -0.00864 0.00034 -0.00888 1.69527 A32 1.87379 0.00001 0.00470 -0.00011 0.00458 1.87837 A33 1.90899 0.00009 0.00297 0.00094 0.00406 1.91304 A34 2.04752 0.00004 0.00412 0.00192 0.00569 2.05321 D1 -0.00001 -0.00001 0.00007 0.00024 0.00032 0.00031 D2 -3.13799 -0.00001 0.00015 -0.00042 -0.00029 -3.13827 D3 3.13950 -0.00001 -0.00041 0.00073 0.00033 3.13982 D4 0.00152 -0.00001 -0.00034 0.00007 -0.00028 0.00124 D5 -0.00209 0.00002 0.00129 0.00048 0.00179 -0.00031 D6 3.13783 0.00002 0.00047 0.00048 0.00094 3.13877 D7 3.14158 0.00001 0.00178 0.00000 0.00178 -3.13983 D8 -0.00169 0.00001 0.00095 -0.00001 0.00094 -0.00075 D9 0.00562 -0.00001 -0.00192 -0.00078 -0.00273 0.00289 D10 3.13112 -0.00004 -0.00391 -0.00074 -0.00470 3.12643 D11 -3.13959 -0.00001 -0.00199 -0.00012 -0.00212 3.14147 D12 -0.01409 -0.00004 -0.00399 -0.00008 -0.00409 -0.01818 D13 -0.00905 0.00003 0.00238 0.00059 0.00302 -0.00604 D14 -3.12520 0.00004 0.00494 0.00010 0.00513 -3.12007 D15 -3.13360 0.00006 0.00442 0.00055 0.00499 -3.12861 D16 0.03344 0.00007 0.00698 0.00006 0.00710 0.04054 D17 2.82482 -0.00001 -0.05636 -0.00458 -0.06080 2.76402 D18 -1.35195 -0.00004 -0.06229 -0.00462 -0.06693 -1.41888 D19 0.68655 -0.00008 -0.05915 -0.00442 -0.06345 0.62310 D20 -0.33357 -0.00004 -0.05839 -0.00454 -0.06278 -0.39635 D21 1.77284 -0.00007 -0.06432 -0.00457 -0.06891 1.70393 D22 -2.47185 -0.00011 -0.06118 -0.00437 -0.06543 -2.53728 D23 0.00709 -0.00002 -0.00106 0.00012 -0.00095 0.00613 D24 -3.13280 -0.00002 -0.00007 -0.00070 -0.00076 -3.13356 D25 3.12495 -0.00003 -0.00341 0.00060 -0.00287 3.12207 D26 -0.01494 -0.00003 -0.00242 -0.00022 -0.00268 -0.01762 D27 -0.28693 0.00001 0.04553 0.00641 0.05199 -0.23495 D28 1.84617 0.00003 0.04525 0.00606 0.05123 1.89741 D29 -2.30088 -0.00010 0.04188 0.00594 0.04786 -2.25302 D30 2.87945 0.00002 0.04801 0.00593 0.05403 2.93348 D31 -1.27063 0.00004 0.04773 0.00558 0.05328 -1.21735 D32 0.86551 -0.00009 0.04436 0.00546 0.04991 0.91541 D33 -0.00145 0.00000 -0.00080 -0.00067 -0.00147 -0.00293 D34 -3.14137 0.00000 0.00002 -0.00066 -0.00063 3.14118 D35 3.13843 0.00000 -0.00179 0.00015 -0.00167 3.13677 D36 -0.00148 0.00000 -0.00097 0.00016 -0.00082 -0.00231 D37 0.73897 -0.00001 0.05329 0.00283 0.05603 0.79500 D38 -1.23536 -0.00014 0.05219 0.00171 0.05390 -1.18145 D39 -1.38907 0.00008 0.05868 0.00309 0.06179 -1.32727 D40 2.91979 -0.00005 0.05758 0.00197 0.05967 2.97946 D41 2.89814 0.00009 0.05732 0.00267 0.05990 2.95804 D42 0.92381 -0.00004 0.05622 0.00155 0.05778 0.98159 D43 0.90174 -0.00005 -0.03960 -0.00757 -0.04728 0.85445 D44 -1.25575 -0.00002 -0.03945 -0.00770 -0.04713 -1.30288 D45 3.01365 0.00002 -0.03821 -0.00739 -0.04566 2.96799 D46 -1.06616 0.00001 -0.00728 0.00298 -0.00400 -1.07016 D47 0.87968 0.00008 -0.00499 0.00327 -0.00168 0.87800 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.139789 0.001800 NO RMS Displacement 0.037300 0.001200 NO Predicted change in Energy=-1.585658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.313633 -1.046382 0.007082 2 6 0 -3.920553 -1.044043 -0.020408 3 6 0 -3.199970 0.166120 0.013331 4 6 0 -3.902840 1.380579 0.078975 5 6 0 -5.308863 1.367524 0.102381 6 6 0 -6.012492 0.165100 0.068608 7 1 0 -5.858174 -1.988808 -0.021190 8 1 0 -3.382802 -1.989451 -0.071417 9 6 0 -1.711549 0.090993 0.000879 10 6 0 -3.238696 2.731273 0.092791 11 1 0 -5.856410 2.308843 0.145694 12 1 0 -7.100591 0.167656 0.087592 13 16 0 -0.904237 1.621373 -0.571015 14 8 0 -1.832734 2.699964 0.336748 15 8 0 -1.214741 1.781668 -1.992764 16 1 0 -1.339345 -0.118554 1.024720 17 1 0 -1.363843 -0.749158 -0.632940 18 1 0 -3.406297 3.258325 -0.871671 19 1 0 -3.606982 3.363698 0.928823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393353 0.000000 3 C 2.436755 1.408855 0.000000 4 C 2.808140 2.426722 1.404722 0.000000 5 C 2.415792 2.785343 2.428730 1.406279 0.000000 6 C 1.399956 2.417882 2.813065 2.434775 1.393577 7 H 1.088802 2.155680 3.422127 3.896939 3.403230 8 H 2.150268 1.088842 2.164971 3.413233 3.874171 9 C 3.777390 2.483639 1.490368 2.543794 3.818443 10 C 4.310846 3.838067 2.566676 1.505208 2.479011 11 H 3.401669 3.875173 3.415472 2.163923 1.089846 12 H 2.161849 3.404779 3.901328 3.420069 2.156430 13 S 5.185933 4.062730 2.780219 3.077676 4.463030 14 O 5.124495 4.301643 2.897291 2.468311 3.730121 15 O 5.366393 4.381353 3.252007 3.417433 4.617682 16 H 4.206116 2.934528 2.136790 3.116623 4.337766 17 H 4.012333 2.645548 2.150992 3.389559 4.536985 18 H 4.789639 4.415821 3.222969 2.162455 2.853711 19 H 4.817787 4.519684 3.350863 2.177736 2.750294 6 7 8 9 10 6 C 0.000000 7 H 2.161294 0.000000 8 H 3.402494 2.475882 0.000000 9 C 4.302115 4.639026 2.669562 0.000000 10 C 3.778859 5.399428 4.725777 3.051509 0.000000 11 H 2.150799 4.300890 4.963991 4.703159 2.652107 12 H 1.088268 2.491138 4.301204 5.390285 4.635342 13 S 5.350152 6.154447 4.408054 1.822328 2.668749 14 O 4.895693 6.190062 4.955797 2.633291 1.427314 15 O 5.466348 6.298020 4.755355 2.660792 3.057398 16 H 4.778379 5.001159 2.979511 1.109367 3.549302 17 H 4.789361 4.702125 2.435124 1.108369 4.019349 18 H 4.152640 5.853838 5.308494 3.696689 1.111783 19 H 4.093590 5.883851 5.450408 3.894142 1.111101 11 12 13 14 15 11 H 0.000000 12 H 2.477104 0.000000 13 S 5.050773 6.398584 0.000000 14 O 4.047153 5.850213 1.688046 0.000000 15 O 5.137704 6.447957 1.464061 2.579110 0.000000 16 H 5.202770 5.843978 2.400633 2.942921 3.568134 17 H 5.490064 5.854059 2.415470 3.613392 2.876879 18 H 2.817729 4.911235 3.005048 2.061103 2.870589 19 H 2.604983 4.809123 3.548245 1.984705 4.094057 16 17 18 19 16 H 0.000000 17 H 1.773725 0.000000 18 H 4.389978 4.504280 0.000000 19 H 4.156616 4.938255 1.814706 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 2.959556 -0.857621 0.126831 2 6 0 1.721013 -1.442778 -0.128189 3 6 0 0.559610 -0.653499 -0.242450 4 6 0 0.661439 0.740216 -0.099502 5 6 0 1.915472 1.320620 0.161561 6 6 0 3.058479 0.531182 0.272835 7 1 0 3.848979 -1.479512 0.214402 8 1 0 1.650083 -2.523778 -0.237654 9 6 0 -0.727072 -1.346104 -0.535613 10 6 0 -0.514602 1.676606 -0.175351 11 1 0 1.995634 2.401006 0.280316 12 1 0 4.023561 0.991832 0.474692 13 16 0 -2.201744 -0.387862 -0.058124 14 8 0 -1.706572 1.092690 -0.700208 15 8 0 -2.223579 -0.306877 1.403533 16 1 0 -0.801753 -1.551168 -1.623302 17 1 0 -0.768683 -2.332109 -0.031090 18 1 0 -0.750340 2.089096 0.829806 19 1 0 -0.331749 2.512176 -0.884529 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1504584 0.7369890 0.6159351 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1641367126 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003114 -0.002404 -0.000602 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780048186418E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052976 -0.000015695 0.000017331 2 6 -0.000051229 -0.000048930 -0.000024706 3 6 -0.000070945 0.000035544 -0.000011883 4 6 -0.000023720 0.000002356 0.000050912 5 6 -0.000076341 -0.000035465 0.000047101 6 6 0.000004404 0.000053358 -0.000018794 7 1 -0.000009685 0.000013014 -0.000021489 8 1 0.000002597 0.000011309 -0.000022128 9 6 0.000116397 -0.000282318 -0.000156139 10 6 0.000116312 -0.000013303 0.000111819 11 1 0.000004484 -0.000003452 0.000014074 12 1 0.000006261 -0.000014938 0.000014740 13 16 -0.000176402 0.000315512 0.000092148 14 8 0.000063570 0.000032990 -0.000078928 15 8 0.000108033 -0.000071825 -0.000108466 16 1 -0.000010304 -0.000027465 0.000092269 17 1 0.000008886 -0.000048781 0.000074316 18 1 -0.000010574 0.000044537 -0.000010033 19 1 -0.000054719 0.000053552 -0.000062143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315512 RMS 0.000082227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228569 RMS 0.000050456 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.34D-05 DEPred=-1.59D-05 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 2.3907D+00 7.8581D-01 Trust test= 8.48D-01 RLast= 2.62D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 1 0 Eigenvalues --- 0.00029 0.00345 0.01676 0.01835 0.01879 Eigenvalues --- 0.02024 0.02049 0.02152 0.02177 0.02204 Eigenvalues --- 0.02300 0.05037 0.05773 0.06639 0.07117 Eigenvalues --- 0.08201 0.11403 0.12014 0.12537 0.13945 Eigenvalues --- 0.15051 0.15481 0.16000 0.16008 0.16060 Eigenvalues --- 0.19456 0.21054 0.22001 0.22578 0.23623 Eigenvalues --- 0.24284 0.25056 0.33649 0.33680 0.33690 Eigenvalues --- 0.33730 0.36823 0.37116 0.37292 0.38377 Eigenvalues --- 0.39469 0.39802 0.40026 0.41896 0.43189 Eigenvalues --- 0.46889 0.48463 0.50396 0.51489 0.57800 Eigenvalues --- 0.71749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.33065555D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56078 -2.77056 5.31847 -5.60582 2.49713 Iteration 1 RMS(Cart)= 0.00870888 RMS(Int)= 0.00019751 Iteration 2 RMS(Cart)= 0.00005003 RMS(Int)= 0.00019297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00003 0.00014 -0.00025 -0.00016 2.63290 R2 2.64553 0.00002 0.00014 -0.00018 -0.00014 2.64540 R3 2.05754 -0.00001 0.00003 -0.00004 -0.00001 2.05753 R4 2.66235 0.00003 0.00010 0.00007 0.00022 2.66257 R5 2.05761 -0.00001 0.00001 -0.00001 0.00000 2.05761 R6 2.65454 0.00010 -0.00010 0.00015 0.00022 2.65476 R7 2.81639 0.00013 0.00018 -0.00008 0.00016 2.81655 R8 2.65748 0.00005 0.00005 -0.00006 0.00004 2.65752 R9 2.84443 0.00011 0.00013 -0.00014 0.00000 2.84444 R10 2.63348 -0.00003 0.00015 -0.00023 -0.00013 2.63335 R11 2.05951 0.00000 0.00001 -0.00003 -0.00002 2.05949 R12 2.05653 -0.00001 0.00001 -0.00004 -0.00003 2.05650 R13 3.44370 0.00023 0.00068 0.00059 0.00130 3.44500 R14 2.09640 0.00009 0.00031 -0.00006 0.00025 2.09665 R15 2.09451 0.00000 0.00009 -0.00004 0.00006 2.09457 R16 2.69723 -0.00003 -0.00047 0.00011 -0.00041 2.69682 R17 2.10097 0.00003 0.00029 -0.00008 0.00020 2.10117 R18 2.09968 0.00000 0.00003 -0.00011 -0.00008 2.09959 R19 3.18994 -0.00004 -0.00043 -0.00098 -0.00153 3.18842 R20 2.76668 0.00007 0.00019 -0.00008 0.00011 2.76678 A1 2.09268 0.00002 0.00002 0.00003 0.00003 2.09271 A2 2.09552 0.00000 -0.00001 0.00006 0.00006 2.09558 A3 2.09498 -0.00002 -0.00002 -0.00009 -0.00009 2.09489 A4 2.10870 0.00000 0.00005 0.00000 0.00018 2.10888 A5 2.08661 0.00001 -0.00005 0.00004 -0.00007 2.08654 A6 2.08787 -0.00001 0.00000 -0.00004 -0.00011 2.08776 A7 2.08039 0.00000 -0.00014 -0.00003 -0.00029 2.08010 A8 2.05703 -0.00001 -0.00081 0.00010 -0.00124 2.05579 A9 2.14561 0.00002 0.00093 -0.00006 0.00152 2.14713 A10 2.08636 -0.00003 0.00023 -0.00012 0.00002 2.08638 A11 2.15971 0.00003 -0.00090 0.00024 -0.00006 2.15965 A12 2.03681 0.00000 0.00065 -0.00013 0.00002 2.03683 A13 2.10880 0.00000 -0.00007 0.00005 0.00011 2.10891 A14 2.08858 0.00000 0.00011 -0.00010 -0.00005 2.08854 A15 2.08580 0.00000 -0.00005 0.00005 -0.00006 2.08574 A16 2.08942 0.00002 -0.00008 0.00007 -0.00004 2.08938 A17 2.09662 -0.00002 0.00004 -0.00012 -0.00007 2.09655 A18 2.09715 0.00001 0.00004 0.00005 0.00010 2.09725 A19 1.98529 -0.00012 0.00189 -0.00024 0.00240 1.98768 A20 1.91440 -0.00005 -0.00075 0.00016 -0.00076 1.91364 A21 1.93509 0.00008 -0.00023 0.00010 -0.00037 1.93472 A22 1.87510 0.00007 -0.00010 -0.00039 -0.00060 1.87450 A23 1.89455 0.00007 -0.00017 0.00011 -0.00039 1.89417 A24 1.85389 -0.00004 -0.00084 0.00028 -0.00048 1.85341 A25 2.00040 0.00000 -0.00121 0.00028 -0.00033 2.00007 A26 1.92935 -0.00001 -0.00025 0.00026 -0.00009 1.92926 A27 1.95133 0.00003 0.00078 0.00007 0.00067 1.95200 A28 1.88301 -0.00001 0.00096 -0.00051 0.00028 1.88329 A29 1.78276 0.00003 0.00121 -0.00036 0.00064 1.78341 A30 1.91021 -0.00005 -0.00143 0.00020 -0.00119 1.90902 A31 1.69527 0.00010 0.00298 0.00039 0.00408 1.69935 A32 1.87837 -0.00003 -0.00154 -0.00029 -0.00181 1.87656 A33 1.91304 0.00010 0.00105 0.00058 0.00145 1.91449 A34 2.05321 0.00002 0.00053 0.00083 0.00179 2.05500 D1 0.00031 -0.00001 -0.00088 0.00041 -0.00048 -0.00017 D2 -3.13827 0.00000 -0.00029 -0.00012 -0.00040 -3.13867 D3 3.13982 -0.00001 -0.00089 0.00042 -0.00048 3.13934 D4 0.00124 0.00000 -0.00030 -0.00012 -0.00041 0.00083 D5 -0.00031 0.00001 0.00129 0.00006 0.00134 0.00103 D6 3.13877 0.00001 0.00121 0.00023 0.00144 3.14020 D7 -3.13983 0.00001 0.00130 0.00006 0.00135 -3.13848 D8 -0.00075 0.00001 0.00121 0.00022 0.00144 0.00070 D9 0.00289 -0.00001 -0.00110 -0.00060 -0.00167 0.00122 D10 3.12643 -0.00003 -0.00212 -0.00009 -0.00219 3.12424 D11 3.14147 -0.00002 -0.00169 -0.00006 -0.00174 3.13972 D12 -0.01818 -0.00003 -0.00271 0.00044 -0.00226 -0.02044 D13 -0.00604 0.00003 0.00265 0.00031 0.00293 -0.00311 D14 -3.12007 0.00004 0.00376 0.00022 0.00390 -3.11617 D15 -3.12861 0.00004 0.00374 -0.00022 0.00350 -3.12511 D16 0.04054 0.00006 0.00485 -0.00031 0.00448 0.04502 D17 2.76402 0.00001 0.01209 -0.00103 0.01091 2.77493 D18 -1.41888 -0.00002 0.01274 -0.00158 0.01120 -1.40768 D19 0.62310 -0.00005 0.01114 -0.00108 0.00993 0.63303 D20 -0.39635 -0.00001 0.01101 -0.00051 0.01035 -0.38600 D21 1.70393 -0.00004 0.01166 -0.00105 0.01064 1.71457 D22 -2.53728 -0.00006 0.01007 -0.00055 0.00937 -2.52790 D23 0.00613 -0.00002 -0.00227 0.00015 -0.00210 0.00403 D24 -3.13356 -0.00001 -0.00166 -0.00042 -0.00208 -3.13564 D25 3.12207 -0.00003 -0.00333 0.00025 -0.00301 3.11906 D26 -0.01762 -0.00002 -0.00271 -0.00033 -0.00299 -0.02061 D27 -0.23495 0.00000 -0.01420 0.00205 -0.01219 -0.24714 D28 1.89741 -0.00001 -0.01402 0.00178 -0.01214 1.88526 D29 -2.25302 -0.00006 -0.01549 0.00227 -0.01327 -2.26629 D30 2.93348 0.00002 -0.01312 0.00195 -0.01125 2.92224 D31 -1.21735 0.00000 -0.01294 0.00169 -0.01119 -1.22854 D32 0.91541 -0.00005 -0.01441 0.00218 -0.01232 0.90309 D33 -0.00293 0.00000 0.00029 -0.00035 -0.00005 -0.00298 D34 3.14118 0.00000 0.00037 -0.00051 -0.00014 3.14104 D35 3.13677 -0.00001 -0.00033 0.00023 -0.00007 3.13670 D36 -0.00231 -0.00001 -0.00024 0.00006 -0.00017 -0.00248 D37 0.79500 -0.00002 -0.01498 0.00007 -0.01480 0.78020 D38 -1.18145 -0.00015 -0.01685 -0.00063 -0.01750 -1.19895 D39 -1.32727 0.00008 -0.01522 0.00030 -0.01495 -1.34222 D40 2.97946 -0.00006 -0.01709 -0.00041 -0.01765 2.96181 D41 2.95804 0.00005 -0.01411 0.00012 -0.01389 2.94415 D42 0.98159 -0.00009 -0.01599 -0.00059 -0.01659 0.96500 D43 0.85445 -0.00005 0.00688 -0.00240 0.00462 0.85907 D44 -1.30288 -0.00004 0.00733 -0.00255 0.00475 -1.29812 D45 2.96799 0.00001 0.00800 -0.00241 0.00569 2.97368 D46 -1.07016 0.00001 0.00680 0.00133 0.00776 -1.06240 D47 0.87800 0.00005 0.00668 0.00134 0.00795 0.88595 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.046761 0.001800 NO RMS Displacement 0.008711 0.001200 NO Predicted change in Energy=-6.951837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.314469 -1.046684 0.009270 2 6 0 -3.921550 -1.043732 -0.021846 3 6 0 -3.201105 0.166663 0.011387 4 6 0 -3.904547 1.380860 0.078206 5 6 0 -5.310488 1.366986 0.106831 6 6 0 -6.013654 0.164328 0.074569 7 1 0 -5.858759 -1.989244 -0.019111 8 1 0 -3.383612 -1.988890 -0.075403 9 6 0 -1.712687 0.089963 -0.002220 10 6 0 -3.241173 2.731978 0.086755 11 1 0 -5.858351 2.307969 0.153030 12 1 0 -7.101656 0.166247 0.097738 13 16 0 -0.899523 1.624266 -0.557249 14 8 0 -1.837017 2.702675 0.339917 15 8 0 -1.189996 1.786079 -1.983113 16 1 0 -1.341267 -0.131501 1.019540 17 1 0 -1.366486 -0.744367 -0.644547 18 1 0 -3.402967 3.252130 -0.882558 19 1 0 -3.615446 3.370995 0.915020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393270 0.000000 3 C 2.436909 1.408972 0.000000 4 C 2.808132 2.426715 1.404838 0.000000 5 C 2.415645 2.785187 2.428865 1.406301 0.000000 6 C 1.399883 2.417768 2.813260 2.434809 1.393510 7 H 1.088796 2.155639 3.422279 3.896924 3.403049 8 H 2.150147 1.088839 2.165006 3.413237 3.874012 9 C 3.776895 2.482886 1.490455 2.545022 3.819274 10 C 4.310783 3.838058 2.566735 1.505211 2.479046 11 H 3.401496 3.875007 3.415584 2.163904 1.089834 12 H 2.161727 3.404618 3.901507 3.420113 2.156419 13 S 5.191018 4.066634 2.783026 3.081107 4.468088 14 O 5.124422 4.302524 2.898280 2.467867 3.728725 15 O 5.385668 4.394973 3.262683 3.432496 4.639176 16 H 4.200541 2.928226 2.136415 3.121498 4.339725 17 H 4.013159 2.646834 2.150826 3.388321 4.536247 18 H 4.788424 4.411823 3.218694 2.162476 2.858547 19 H 4.819020 4.523409 3.354993 2.178181 2.746341 6 7 8 9 10 6 C 0.000000 7 H 2.161166 0.000000 8 H 3.402346 2.475788 0.000000 9 C 4.302295 4.638243 2.668140 0.000000 10 C 3.778840 5.399343 4.725800 3.053594 0.000000 11 H 2.150692 4.300660 4.963821 4.704273 2.652131 12 H 1.088250 2.490901 4.300982 5.390436 4.635345 13 S 5.355833 6.159632 4.411096 1.823014 2.669287 14 O 4.894682 6.190106 4.957341 2.637951 1.427096 15 O 5.489245 6.317256 4.764630 2.659691 3.063724 16 H 4.776158 4.993770 2.969843 1.109501 3.560793 17 H 4.789471 4.703340 2.437531 1.108398 4.016744 18 H 4.155274 5.852218 5.302844 3.692065 1.111891 19 H 4.091513 5.885339 5.455552 3.902179 1.111057 11 12 13 14 15 11 H 0.000000 12 H 2.477063 0.000000 13 S 5.055880 6.404786 0.000000 14 O 4.044978 5.848807 1.687238 0.000000 15 O 5.160331 6.473138 1.464120 2.579778 0.000000 16 H 5.206333 5.841272 2.400858 2.956384 3.565939 17 H 5.489057 5.854262 2.415802 3.615615 2.868112 18 H 2.827153 4.915685 3.003830 2.061200 2.873633 19 H 2.596396 4.805416 3.548927 1.984995 4.098041 16 17 18 19 16 H 0.000000 17 H 1.773535 0.000000 18 H 4.395172 4.491758 0.000000 19 H 4.177355 4.942295 1.813991 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 2.961926 -0.859430 0.126096 2 6 0 1.722175 -1.443796 -0.124370 3 6 0 0.561044 -0.653700 -0.237176 4 6 0 0.664533 0.740121 -0.095322 5 6 0 1.920188 1.319790 0.159621 6 6 0 3.062794 0.529544 0.268407 7 1 0 3.850905 -1.482035 0.213010 8 1 0 1.649906 -2.524955 -0.231338 9 6 0 -0.725726 -1.347182 -0.528315 10 6 0 -0.511409 1.677126 -0.164908 11 1 0 2.001901 2.400354 0.275563 12 1 0 4.029132 0.989630 0.465381 13 16 0 -2.203736 -0.384805 -0.067124 14 8 0 -1.701909 1.097663 -0.697386 15 8 0 -2.243452 -0.311421 1.394615 16 1 0 -0.795791 -1.562835 -1.614398 17 1 0 -0.770029 -2.328474 -0.014848 18 1 0 -0.749050 2.080431 0.843642 19 1 0 -0.327469 2.519988 -0.865049 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1545955 0.7353098 0.6140451 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0595190665 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000581 0.000692 0.000415 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780069531504E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033998 -0.000075859 0.000003005 2 6 0.000004393 -0.000014125 -0.000002167 3 6 -0.000081965 0.000116557 -0.000075200 4 6 0.000122522 -0.000088822 0.000049592 5 6 -0.000033397 0.000006666 0.000020124 6 6 -0.000048674 0.000071437 -0.000004625 7 1 -0.000008890 -0.000005470 -0.000005629 8 1 0.000008535 0.000000314 -0.000005584 9 6 0.000087077 0.000040511 0.000011368 10 6 0.000000898 -0.000010134 -0.000033404 11 1 0.000000285 0.000009818 -0.000002328 12 1 -0.000010349 -0.000004381 0.000002727 13 16 -0.000135067 0.000038655 -0.000025509 14 8 0.000059160 -0.000066357 0.000066603 15 8 0.000026242 -0.000024114 -0.000031066 16 1 -0.000017379 -0.000005179 0.000036854 17 1 0.000008186 -0.000007101 0.000012676 18 1 -0.000011620 -0.000000516 -0.000010670 19 1 -0.000003956 0.000018101 -0.000006768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135067 RMS 0.000045139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097082 RMS 0.000021525 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.13D-06 DEPred=-6.95D-06 R= 3.07D-01 Trust test= 3.07D-01 RLast= 5.84D-02 DXMaxT set to 1.42D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 1 0 Eigenvalues --- 0.00030 0.00353 0.00837 0.01831 0.01876 Eigenvalues --- 0.02023 0.02047 0.02152 0.02178 0.02199 Eigenvalues --- 0.02298 0.04871 0.05332 0.06757 0.07233 Eigenvalues --- 0.08222 0.09729 0.11851 0.12070 0.12629 Eigenvalues --- 0.14262 0.15389 0.16000 0.16004 0.16016 Eigenvalues --- 0.19790 0.20920 0.22001 0.22573 0.24158 Eigenvalues --- 0.24627 0.26963 0.33648 0.33680 0.33690 Eigenvalues --- 0.33726 0.36797 0.37015 0.37228 0.38526 Eigenvalues --- 0.38768 0.39806 0.39977 0.41752 0.42889 Eigenvalues --- 0.45088 0.48465 0.50805 0.51078 0.57724 Eigenvalues --- 0.69728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.63810533D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64220 0.87723 -1.56795 1.42634 -0.37782 Iteration 1 RMS(Cart)= 0.00542470 RMS(Int)= 0.00009448 Iteration 2 RMS(Cart)= 0.00002116 RMS(Int)= 0.00009295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00002 0.00016 -0.00005 0.00009 2.63298 R2 2.64540 0.00008 0.00007 0.00005 0.00007 2.64547 R3 2.05753 0.00001 0.00000 0.00001 0.00001 2.05753 R4 2.66257 0.00002 -0.00014 0.00000 -0.00012 2.66246 R5 2.05761 0.00000 -0.00001 -0.00001 -0.00001 2.05760 R6 2.65476 -0.00010 -0.00013 0.00003 -0.00001 2.65474 R7 2.81655 0.00003 -0.00009 0.00005 -0.00001 2.81654 R8 2.65752 0.00005 -0.00005 0.00005 0.00003 2.65755 R9 2.84444 -0.00001 0.00019 -0.00009 0.00010 2.84453 R10 2.63335 0.00001 0.00015 -0.00005 0.00007 2.63342 R11 2.05949 0.00001 -0.00001 0.00001 0.00000 2.05948 R12 2.05650 0.00001 0.00001 0.00001 0.00001 2.05651 R13 3.44500 -0.00005 0.00000 0.00018 0.00019 3.44519 R14 2.09665 0.00003 0.00011 0.00001 0.00012 2.09677 R15 2.09457 0.00000 -0.00029 -0.00003 -0.00032 2.09425 R16 2.69682 0.00000 -0.00037 0.00024 -0.00016 2.69666 R17 2.10117 0.00001 0.00014 -0.00005 0.00008 2.10125 R18 2.09959 0.00001 0.00016 -0.00011 0.00005 2.09964 R19 3.18842 -0.00005 0.00059 -0.00044 0.00011 3.18852 R20 2.76678 0.00002 -0.00014 0.00002 -0.00012 2.76666 A1 2.09271 -0.00002 0.00001 0.00000 0.00000 2.09271 A2 2.09558 0.00001 -0.00004 0.00003 0.00000 2.09558 A3 2.09489 0.00000 0.00003 -0.00004 0.00000 2.09489 A4 2.10888 0.00000 -0.00015 0.00000 -0.00010 2.10879 A5 2.08654 0.00001 0.00004 0.00005 0.00006 2.08660 A6 2.08776 -0.00001 0.00011 -0.00005 0.00004 2.08780 A7 2.08010 0.00002 0.00020 0.00003 0.00017 2.08027 A8 2.05579 -0.00002 0.00085 0.00003 0.00062 2.05641 A9 2.14713 0.00000 -0.00105 -0.00006 -0.00080 2.14633 A10 2.08638 0.00001 0.00004 -0.00005 -0.00005 2.08633 A11 2.15965 0.00001 -0.00014 0.00007 0.00021 2.15986 A12 2.03683 -0.00003 0.00009 -0.00003 -0.00018 2.03665 A13 2.10891 0.00000 -0.00012 0.00002 -0.00004 2.10886 A14 2.08854 -0.00001 0.00014 -0.00005 0.00006 2.08860 A15 2.08574 0.00001 -0.00002 0.00003 -0.00002 2.08572 A16 2.08938 -0.00002 0.00004 0.00000 0.00003 2.08941 A17 2.09655 0.00001 0.00002 -0.00004 -0.00001 2.09654 A18 2.09725 0.00001 -0.00006 0.00004 -0.00002 2.09723 A19 1.98768 -0.00002 -0.00200 -0.00021 -0.00184 1.98584 A20 1.91364 -0.00001 -0.00003 -0.00009 -0.00020 1.91344 A21 1.93472 0.00001 0.00120 0.00003 0.00112 1.93584 A22 1.87450 0.00003 0.00045 -0.00006 0.00033 1.87482 A23 1.89417 0.00000 0.00085 0.00012 0.00081 1.89498 A24 1.85341 0.00000 -0.00041 0.00024 -0.00013 1.85329 A25 2.00007 0.00000 0.00083 -0.00020 0.00091 2.00098 A26 1.92926 -0.00001 -0.00044 0.00013 -0.00035 1.92891 A27 1.95200 0.00001 -0.00024 0.00022 -0.00011 1.95189 A28 1.88329 0.00001 -0.00019 -0.00014 -0.00042 1.88287 A29 1.78341 0.00000 0.00054 -0.00019 0.00026 1.78367 A30 1.90902 -0.00001 -0.00048 0.00016 -0.00031 1.90871 A31 1.69935 0.00000 -0.00154 -0.00005 -0.00125 1.69810 A32 1.87656 0.00000 0.00054 -0.00006 0.00050 1.87706 A33 1.91449 0.00005 0.00115 0.00010 0.00116 1.91566 A34 2.05500 -0.00002 0.00061 -0.00016 0.00066 2.05566 D1 -0.00017 0.00000 -0.00014 0.00001 -0.00013 -0.00030 D2 -3.13867 0.00000 -0.00020 0.00012 -0.00007 -3.13874 D3 3.13934 0.00000 -0.00006 -0.00013 -0.00019 3.13915 D4 0.00083 0.00000 -0.00012 -0.00002 -0.00013 0.00070 D5 0.00103 0.00000 0.00056 0.00004 0.00060 0.00163 D6 3.14020 0.00000 0.00038 0.00007 0.00045 3.14065 D7 -3.13848 0.00000 0.00049 0.00018 0.00066 -3.13782 D8 0.00070 0.00000 0.00030 0.00021 0.00051 0.00120 D9 0.00122 0.00000 -0.00062 -0.00016 -0.00076 0.00046 D10 3.12424 -0.00001 -0.00135 -0.00022 -0.00156 3.12268 D11 3.13972 0.00000 -0.00056 -0.00027 -0.00082 3.13890 D12 -0.02044 -0.00001 -0.00129 -0.00033 -0.00162 -0.02206 D13 -0.00311 0.00000 0.00094 0.00025 0.00117 -0.00194 D14 -3.11617 0.00001 0.00152 0.00052 0.00201 -3.11416 D15 -3.12511 0.00001 0.00169 0.00031 0.00199 -3.12311 D16 0.04502 0.00002 0.00227 0.00059 0.00284 0.04785 D17 2.77493 -0.00002 -0.00878 -0.00038 -0.00923 2.76570 D18 -1.40768 0.00000 -0.00955 -0.00066 -0.01019 -1.41787 D19 0.63303 -0.00001 -0.00933 -0.00040 -0.00980 0.62323 D20 -0.38600 -0.00003 -0.00953 -0.00044 -0.01005 -0.39605 D21 1.71457 -0.00001 -0.01030 -0.00072 -0.01101 1.70356 D22 -2.52790 -0.00002 -0.01008 -0.00047 -0.01062 -2.53852 D23 0.00403 0.00000 -0.00052 -0.00019 -0.00071 0.00332 D24 -3.13564 0.00000 -0.00043 0.00000 -0.00043 -3.13608 D25 3.11906 -0.00001 -0.00107 -0.00045 -0.00149 3.11758 D26 -0.02061 0.00000 -0.00098 -0.00025 -0.00121 -0.02182 D27 -0.24714 -0.00001 0.00651 -0.00054 0.00595 -0.24119 D28 1.88526 0.00000 0.00652 -0.00077 0.00580 1.89106 D29 -2.26629 -0.00001 0.00543 -0.00032 0.00508 -2.26121 D30 2.92224 0.00000 0.00707 -0.00027 0.00677 2.92901 D31 -1.22854 0.00000 0.00709 -0.00050 0.00661 -1.22193 D32 0.90309 0.00000 0.00600 -0.00005 0.00590 0.90899 D33 -0.00298 0.00000 -0.00024 0.00005 -0.00019 -0.00316 D34 3.14104 0.00000 -0.00005 0.00002 -0.00003 3.14101 D35 3.13670 0.00000 -0.00032 -0.00015 -0.00046 3.13624 D36 -0.00248 0.00000 -0.00014 -0.00017 -0.00030 -0.00278 D37 0.78020 0.00004 0.00779 0.00043 0.00827 0.78847 D38 -1.19895 -0.00002 0.00703 0.00035 0.00737 -1.19158 D39 -1.34222 0.00005 0.00876 0.00072 0.00947 -1.33275 D40 2.96181 -0.00001 0.00800 0.00064 0.00857 2.97038 D41 2.94415 0.00003 0.00858 0.00041 0.00905 2.95320 D42 0.96500 -0.00003 0.00782 0.00033 0.00814 0.97314 D43 0.85907 0.00001 -0.00681 0.00057 -0.00618 0.85290 D44 -1.29812 0.00001 -0.00666 0.00064 -0.00603 -1.30416 D45 2.97368 0.00002 -0.00630 0.00060 -0.00565 2.96803 D46 -1.06240 -0.00003 0.00004 -0.00053 -0.00068 -1.06307 D47 0.88595 -0.00001 0.00028 -0.00059 -0.00035 0.88561 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.022322 0.001800 NO RMS Displacement 0.005427 0.001200 NO Predicted change in Energy=-1.022225D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.314025 -1.046390 0.005720 2 6 0 -3.921036 -1.043629 -0.024280 3 6 0 -3.200545 0.166581 0.011977 4 6 0 -3.903750 1.380853 0.079754 5 6 0 -5.309721 1.367181 0.107744 6 6 0 -6.013056 0.164644 0.073065 7 1 0 -5.858470 -1.988786 -0.025176 8 1 0 -3.383174 -1.988735 -0.079372 9 6 0 -1.712067 0.090631 0.001495 10 6 0 -3.240397 2.732035 0.088970 11 1 0 -5.857500 2.308154 0.155096 12 1 0 -7.101075 0.166693 0.095792 13 16 0 -0.901790 1.622439 -0.564865 14 8 0 -1.834878 2.703319 0.334026 15 8 0 -1.199165 1.778209 -1.989911 16 1 0 -1.342388 -0.121482 1.025937 17 1 0 -1.363199 -0.748545 -0.632735 18 1 0 -3.407747 3.254976 -0.877946 19 1 0 -3.610769 3.368573 0.920926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393315 0.000000 3 C 2.436829 1.408911 0.000000 4 C 2.808179 2.426775 1.404831 0.000000 5 C 2.415731 2.785297 2.428834 1.406316 0.000000 6 C 1.399923 2.417839 2.813175 2.434826 1.393548 7 H 1.088800 2.155684 3.422214 3.896974 3.403132 8 H 2.150218 1.088832 2.164968 3.413275 3.874115 9 C 3.777159 2.483294 1.490451 2.544459 3.818898 10 C 4.310842 3.838194 2.566918 1.505262 2.478968 11 H 3.401565 3.875115 3.415586 2.163955 1.089832 12 H 2.161765 3.404694 3.901430 3.420135 2.156447 13 S 5.188066 4.063987 2.781464 3.079880 4.466253 14 O 5.125678 4.303494 2.898932 2.468563 3.729746 15 O 5.375219 4.385779 3.257365 3.428730 4.633117 16 H 4.203594 2.933042 2.136316 3.116545 4.335773 17 H 4.013149 2.645717 2.151499 3.390631 4.538683 18 H 4.787120 4.412507 3.220727 2.162301 2.855321 19 H 4.819811 4.522964 3.353688 2.178173 2.748321 6 7 8 9 10 6 C 0.000000 7 H 2.161206 0.000000 8 H 3.402434 2.475889 0.000000 9 C 4.302221 4.638679 2.668876 0.000000 10 C 3.778807 5.399397 4.725928 3.052943 0.000000 11 H 2.150712 4.300720 4.963922 4.703787 2.652032 12 H 1.088258 2.490941 4.301085 5.390369 4.635284 13 S 5.353238 6.156369 4.408349 1.823115 2.669791 14 O 4.895931 6.191460 4.958174 2.636627 1.427012 15 O 5.480238 6.305518 4.754989 2.660205 3.065641 16 H 4.775455 4.998666 2.978784 1.109565 3.552873 17 H 4.790953 4.702636 2.434046 1.108229 4.019846 18 H 4.152373 5.850667 5.304228 3.696191 1.111936 19 H 4.093288 5.886303 5.454644 3.898118 1.111084 11 12 13 14 15 11 H 0.000000 12 H 2.477065 0.000000 13 S 5.054464 6.402093 0.000000 14 O 4.045944 5.850133 1.687294 0.000000 15 O 5.155772 6.463720 1.464054 2.580823 0.000000 16 H 5.200744 5.840436 2.401257 2.949710 3.567167 17 H 5.492069 5.855905 2.416416 3.615587 2.872859 18 H 2.822222 4.911856 3.007161 2.060855 2.880129 19 H 2.599766 4.807818 3.548961 1.985146 4.100984 16 17 18 19 16 H 0.000000 17 H 1.773368 0.000000 18 H 4.392146 4.502054 0.000000 19 H 4.163780 4.941264 1.813854 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 2.959940 -0.860121 0.127790 2 6 0 1.720374 -1.443816 -0.125396 3 6 0 0.560061 -0.652995 -0.240740 4 6 0 0.663770 0.740689 -0.097779 5 6 0 1.919272 1.319734 0.159410 6 6 0 3.061296 0.528852 0.270150 7 1 0 3.848352 -1.483239 0.216843 8 1 0 1.647663 -2.524929 -0.232460 9 6 0 -0.726612 -1.344608 -0.536698 10 6 0 -0.511764 1.678287 -0.167367 11 1 0 2.001336 2.400218 0.275827 12 1 0 4.027534 0.988438 0.468825 13 16 0 -2.202789 -0.385066 -0.063486 14 8 0 -1.704860 1.098785 -0.693733 15 8 0 -2.234498 -0.316225 1.398604 16 1 0 -0.798187 -1.549171 -1.624892 17 1 0 -0.770466 -2.330988 -0.033407 18 1 0 -0.745821 2.085352 0.840560 19 1 0 -0.328941 2.518762 -0.870706 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1515441 0.7361036 0.6147781 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0856230785 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000658 -0.000339 -0.000049 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079370372E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037500 -0.000039400 -0.000002612 2 6 -0.000031506 -0.000013952 -0.000004184 3 6 -0.000034333 0.000066864 -0.000038461 4 6 0.000087547 -0.000041425 0.000024144 5 6 -0.000031312 -0.000021076 -0.000002828 6 6 -0.000012231 0.000055101 0.000001576 7 1 -0.000005713 0.000000185 0.000001189 8 1 0.000006871 -0.000000932 0.000001069 9 6 0.000048437 0.000080212 0.000028547 10 6 -0.000076543 0.000000626 -0.000031815 11 1 0.000004087 0.000007268 -0.000000667 12 1 -0.000002964 -0.000005302 0.000001212 13 16 -0.000080631 -0.000014248 -0.000005608 14 8 0.000077879 -0.000063871 0.000030867 15 8 0.000006439 -0.000008019 0.000004107 16 1 -0.000006932 0.000010612 0.000008303 17 1 -0.000003370 -0.000001115 -0.000012415 18 1 0.000002896 -0.000010442 -0.000005545 19 1 0.000013880 -0.000001086 0.000003121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087547 RMS 0.000032779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077633 RMS 0.000015773 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -9.84D-07 DEPred=-1.02D-06 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 2.3907D+00 1.1311D-01 Trust test= 9.62D-01 RLast= 3.77D-02 DXMaxT set to 1.42D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 1 0 Eigenvalues --- 0.00030 0.00347 0.00836 0.01829 0.01870 Eigenvalues --- 0.02024 0.02045 0.02152 0.02179 0.02199 Eigenvalues --- 0.02299 0.05069 0.05303 0.06728 0.07236 Eigenvalues --- 0.08219 0.09479 0.11889 0.12100 0.12661 Eigenvalues --- 0.14195 0.15298 0.16000 0.16003 0.16017 Eigenvalues --- 0.19638 0.20848 0.22001 0.22573 0.24156 Eigenvalues --- 0.24601 0.26250 0.33646 0.33682 0.33694 Eigenvalues --- 0.33720 0.36839 0.37061 0.37234 0.38332 Eigenvalues --- 0.38772 0.39800 0.39972 0.41771 0.42888 Eigenvalues --- 0.45036 0.48461 0.50797 0.51298 0.57570 Eigenvalues --- 0.70177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-5.59408885D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.90583 -0.99868 0.01172 0.31816 -0.23703 Iteration 1 RMS(Cart)= 0.00703553 RMS(Int)= 0.00004988 Iteration 2 RMS(Cart)= 0.00003555 RMS(Int)= 0.00004100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 -0.00001 0.00009 -0.00009 0.00001 2.63300 R2 2.64547 0.00004 0.00006 0.00000 0.00008 2.64555 R3 2.05753 0.00000 0.00001 -0.00001 -0.00001 2.05753 R4 2.66246 0.00002 -0.00016 0.00008 -0.00009 2.66236 R5 2.05760 0.00000 -0.00001 0.00001 0.00000 2.05759 R6 2.65474 -0.00007 0.00001 -0.00009 -0.00012 2.65462 R7 2.81654 0.00000 -0.00006 -0.00001 -0.00008 2.81646 R8 2.65755 0.00002 0.00002 0.00003 0.00003 2.65758 R9 2.84453 -0.00003 0.00006 -0.00004 0.00002 2.84455 R10 2.63342 -0.00002 0.00008 -0.00009 0.00000 2.63342 R11 2.05948 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05651 0.00000 0.00002 -0.00002 0.00000 2.05651 R13 3.44519 -0.00008 -0.00006 -0.00005 -0.00012 3.44507 R14 2.09677 0.00000 0.00004 -0.00002 0.00002 2.09680 R15 2.09425 0.00001 -0.00030 0.00002 -0.00028 2.09397 R16 2.69666 0.00004 0.00001 0.00009 0.00011 2.69677 R17 2.10125 0.00000 0.00001 0.00000 0.00000 2.10126 R18 2.09964 0.00000 0.00004 -0.00001 0.00004 2.09968 R19 3.18852 -0.00005 0.00026 -0.00009 0.00020 3.18872 R20 2.76666 -0.00001 -0.00015 -0.00001 -0.00016 2.76650 A1 2.09271 -0.00001 -0.00001 0.00000 -0.00001 2.09270 A2 2.09558 0.00001 -0.00001 0.00005 0.00004 2.09562 A3 2.09489 0.00000 0.00002 -0.00005 -0.00003 2.09486 A4 2.10879 0.00000 -0.00011 -0.00001 -0.00014 2.10864 A5 2.08660 0.00001 0.00006 0.00003 0.00011 2.08671 A6 2.08780 -0.00001 0.00004 -0.00003 0.00003 2.08783 A7 2.08027 0.00001 0.00020 0.00000 0.00023 2.08050 A8 2.05641 0.00000 0.00080 0.00003 0.00095 2.05736 A9 2.14633 -0.00001 -0.00102 -0.00004 -0.00119 2.14514 A10 2.08633 0.00001 -0.00009 -0.00002 -0.00009 2.08624 A11 2.15986 0.00000 0.00034 0.00003 0.00025 2.16011 A12 2.03665 -0.00001 -0.00027 -0.00002 -0.00018 2.03647 A13 2.10886 0.00000 -0.00003 0.00001 -0.00005 2.10882 A14 2.08860 -0.00001 0.00005 -0.00006 0.00000 2.08860 A15 2.08572 0.00001 -0.00002 0.00005 0.00005 2.08576 A16 2.08941 -0.00001 0.00003 0.00001 0.00005 2.08946 A17 2.09654 0.00000 0.00001 -0.00006 -0.00006 2.09649 A18 2.09723 0.00001 -0.00004 0.00005 0.00000 2.09723 A19 1.98584 0.00001 -0.00214 -0.00001 -0.00231 1.98353 A20 1.91344 0.00000 0.00001 0.00005 0.00010 1.91354 A21 1.93584 -0.00001 0.00105 -0.00008 0.00103 1.93687 A22 1.87482 0.00000 0.00033 -0.00002 0.00033 1.87516 A23 1.89498 -0.00001 0.00078 -0.00002 0.00083 1.89581 A24 1.85329 0.00001 0.00009 0.00009 0.00016 1.85345 A25 2.00098 -0.00001 0.00106 0.00002 0.00096 2.00194 A26 1.92891 0.00000 -0.00027 -0.00002 -0.00027 1.92864 A27 1.95189 0.00001 -0.00029 0.00005 -0.00020 1.95169 A28 1.88287 0.00000 -0.00059 -0.00008 -0.00063 1.88224 A29 1.78367 -0.00001 -0.00004 -0.00005 -0.00004 1.78363 A30 1.90871 0.00001 0.00010 0.00008 0.00017 1.90888 A31 1.69810 -0.00001 -0.00196 -0.00006 -0.00217 1.69593 A32 1.87706 0.00000 0.00088 0.00000 0.00088 1.87794 A33 1.91566 0.00002 0.00066 0.00017 0.00087 1.91653 A34 2.05566 -0.00001 0.00039 0.00013 0.00043 2.05608 D1 -0.00030 0.00000 0.00004 0.00006 0.00010 -0.00020 D2 -3.13874 0.00000 0.00008 -0.00013 -0.00006 -3.13880 D3 3.13915 0.00000 -0.00004 0.00018 0.00014 3.13929 D4 0.00070 0.00000 0.00000 -0.00002 -0.00002 0.00068 D5 0.00163 0.00000 0.00020 0.00006 0.00026 0.00189 D6 3.14065 0.00000 0.00004 0.00009 0.00014 3.14079 D7 -3.13782 0.00000 0.00027 -0.00005 0.00022 -3.13759 D8 0.00120 0.00000 0.00012 -0.00002 0.00010 0.00130 D9 0.00046 0.00000 -0.00030 -0.00009 -0.00040 0.00006 D10 3.12268 0.00000 -0.00079 -0.00016 -0.00096 3.12172 D11 3.13890 0.00000 -0.00034 0.00011 -0.00024 3.13866 D12 -0.02206 0.00000 -0.00083 0.00003 -0.00080 -0.02286 D13 -0.00194 0.00000 0.00034 -0.00001 0.00034 -0.00160 D14 -3.11416 0.00000 0.00081 0.00004 0.00087 -3.11329 D15 -3.12311 0.00000 0.00083 0.00007 0.00090 -3.12221 D16 0.04785 0.00000 0.00131 0.00012 0.00144 0.04929 D17 2.76570 -0.00001 -0.01120 -0.00031 -0.01148 2.75422 D18 -1.41787 0.00000 -0.01221 -0.00031 -0.01253 -1.43040 D19 0.62323 0.00000 -0.01147 -0.00022 -0.01166 0.61157 D20 -0.39605 -0.00002 -0.01170 -0.00039 -0.01205 -0.40810 D21 1.70356 -0.00001 -0.01270 -0.00039 -0.01310 1.69047 D22 -2.53852 0.00000 -0.01197 -0.00029 -0.01223 -2.55075 D23 0.00332 0.00000 -0.00011 0.00013 0.00002 0.00334 D24 -3.13608 0.00000 0.00013 -0.00010 0.00003 -3.13605 D25 3.11758 0.00000 -0.00054 0.00009 -0.00047 3.11711 D26 -0.02182 0.00000 -0.00030 -0.00015 -0.00046 -0.02228 D27 -0.24119 0.00000 0.00882 0.00030 0.00913 -0.23206 D28 1.89106 0.00000 0.00861 0.00020 0.00879 1.89985 D29 -2.26121 0.00001 0.00836 0.00032 0.00869 -2.25252 D30 2.92901 0.00000 0.00928 0.00035 0.00965 2.93866 D31 -1.22193 0.00000 0.00908 0.00025 0.00931 -1.21262 D32 0.90899 0.00001 0.00882 0.00037 0.00921 0.91820 D33 -0.00316 0.00000 -0.00016 -0.00016 -0.00032 -0.00348 D34 3.14101 0.00000 -0.00001 -0.00019 -0.00020 3.14081 D35 3.13624 0.00000 -0.00040 0.00008 -0.00033 3.13591 D36 -0.00278 0.00000 -0.00025 0.00004 -0.00021 -0.00298 D37 0.78847 0.00003 0.01114 0.00024 0.01136 0.79983 D38 -1.19158 0.00001 0.01096 0.00008 0.01104 -1.18054 D39 -1.33275 0.00002 0.01226 0.00020 0.01247 -1.32028 D40 2.97038 0.00000 0.01208 0.00004 0.01215 2.98253 D41 2.95320 0.00001 0.01160 0.00012 0.01170 2.96490 D42 0.97314 -0.00001 0.01142 -0.00004 0.01138 0.98452 D43 0.85290 0.00001 -0.00716 -0.00037 -0.00756 0.84534 D44 -1.30416 0.00001 -0.00710 -0.00029 -0.00739 -1.31155 D45 2.96803 0.00001 -0.00697 -0.00033 -0.00732 2.96071 D46 -1.06307 -0.00001 -0.00233 0.00012 -0.00213 -1.06520 D47 0.88561 -0.00001 -0.00202 0.00014 -0.00187 0.88373 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.027409 0.001800 NO RMS Displacement 0.007039 0.001200 NO Predicted change in Energy=-2.940479D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.313384 -1.046040 0.001798 2 6 0 -3.920348 -1.043616 -0.026262 3 6 0 -3.199770 0.166388 0.013026 4 6 0 -3.902598 1.380772 0.081369 5 6 0 -5.308629 1.367454 0.107317 6 6 0 -6.012184 0.165125 0.070081 7 1 0 -5.858077 -1.988214 -0.031300 8 1 0 -3.382565 -1.988727 -0.082038 9 6 0 -1.711257 0.091622 0.005810 10 6 0 -3.239133 2.731895 0.092646 11 1 0 -5.856219 2.308516 0.155077 12 1 0 -7.100233 0.167382 0.091426 13 16 0 -0.905128 1.619954 -0.575459 14 8 0 -1.831780 2.703289 0.327323 15 8 0 -1.213670 1.769350 -1.998725 16 1 0 -1.342956 -0.108556 1.033158 17 1 0 -1.359588 -0.753453 -0.618706 18 1 0 -3.413296 3.259358 -0.870605 19 1 0 -3.603940 3.364221 0.930281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393321 0.000000 3 C 2.436693 1.408860 0.000000 4 C 2.808214 2.426841 1.404766 0.000000 5 C 2.415804 2.785395 2.428731 1.406333 0.000000 6 C 1.399966 2.417875 2.812994 2.434806 1.393546 7 H 1.088796 2.155709 3.422115 3.897006 3.403177 8 H 2.150290 1.088832 2.164942 3.413306 3.874213 9 C 3.777514 2.483924 1.490407 2.543540 3.818263 10 C 4.310865 3.838317 2.567044 1.505273 2.478856 11 H 3.401648 3.875213 3.415496 2.163973 1.089833 12 H 2.161771 3.404708 3.901251 3.420129 2.156448 13 S 5.183963 4.060514 2.779307 3.077899 4.463268 14 O 5.126890 4.304235 2.899318 2.469379 3.731131 15 O 5.360613 4.373728 3.249804 3.421713 4.622296 16 H 4.207954 2.939330 2.136357 3.110590 4.331553 17 H 4.012871 2.644367 2.152083 3.392923 4.540956 18 H 4.786216 4.414250 3.223795 2.162118 2.850950 19 H 4.820236 4.521517 3.351245 2.178053 2.751420 6 7 8 9 10 6 C 0.000000 7 H 2.161225 0.000000 8 H 3.402516 2.476031 0.000000 9 C 4.302036 4.639311 2.669989 0.000000 10 C 3.778707 5.399412 4.726030 3.051718 0.000000 11 H 2.150738 4.300771 4.964019 4.702937 2.651846 12 H 1.088260 2.490905 4.301156 5.390188 4.635172 13 S 5.349325 6.151966 4.404967 1.823051 2.670273 14 O 4.897370 6.192727 4.958581 2.634142 1.427071 15 O 5.466190 6.289719 4.743515 2.660925 3.066403 16 H 4.775365 5.005247 2.989768 1.109577 3.542345 17 H 4.792167 4.701710 2.430298 1.108081 4.023228 18 H 4.148902 5.849648 5.307087 3.701296 1.111937 19 H 4.095583 5.886792 5.452324 3.891888 1.111103 11 12 13 14 15 11 H 0.000000 12 H 2.477110 0.000000 13 S 5.051842 6.397970 0.000000 14 O 4.047422 5.851757 1.687399 0.000000 15 O 5.146147 6.448772 1.463968 2.581628 0.000000 16 H 5.194498 5.840311 2.401476 2.940004 3.568692 17 H 5.494915 5.857237 2.416912 3.614831 2.879285 18 H 2.814960 4.907068 3.010924 2.060446 2.886370 19 H 2.605421 4.811187 3.548705 1.985179 4.103179 16 17 18 19 16 H 0.000000 17 H 1.773365 0.000000 18 H 4.387877 4.514845 0.000000 19 H 4.145215 4.938797 1.813982 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 2.957434 -0.860392 0.129498 2 6 0 1.718382 -1.443578 -0.127383 3 6 0 0.558785 -0.652203 -0.245486 4 6 0 0.662324 0.741282 -0.101099 5 6 0 1.917297 1.319814 0.159892 6 6 0 3.058801 0.528511 0.272941 7 1 0 3.845445 -1.483786 0.220563 8 1 0 1.645536 -2.524592 -0.235345 9 6 0 -0.727800 -1.341682 -0.546535 10 6 0 -0.512745 1.679359 -0.172301 11 1 0 1.999310 2.400177 0.277465 12 1 0 4.024676 0.987664 0.474371 13 16 0 -2.201377 -0.386019 -0.057869 14 8 0 -1.708869 1.098697 -0.690618 15 8 0 -2.221237 -0.320055 1.404477 16 1 0 -0.802099 -1.532999 -1.636966 17 1 0 -0.770552 -2.333889 -0.055066 18 1 0 -0.742857 2.092449 0.834083 19 1 0 -0.331429 2.515476 -0.881233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476944 0.7372619 0.6159346 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1366093524 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000531 -0.000492 -0.000144 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082047999E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027044 -0.000014722 -0.000001705 2 6 -0.000024726 -0.000015462 0.000001733 3 6 0.000010673 -0.000011091 0.000012284 4 6 0.000013556 0.000019990 -0.000006356 5 6 -0.000033837 -0.000018243 0.000003858 6 6 -0.000000225 0.000031865 0.000000789 7 1 -0.000003734 0.000001123 -0.000000794 8 1 0.000004152 0.000002444 -0.000002225 9 6 0.000024662 0.000022843 -0.000013959 10 6 -0.000055108 0.000012054 0.000005829 11 1 0.000002815 0.000003028 -0.000001076 12 1 -0.000001214 -0.000003796 -0.000000163 13 16 -0.000025002 -0.000010628 0.000026484 14 8 0.000045946 -0.000010927 -0.000021076 15 8 0.000006320 -0.000003216 0.000010764 16 1 0.000001609 0.000007288 -0.000002237 17 1 -0.000007116 -0.000004719 -0.000009220 18 1 0.000008141 -0.000002055 -0.000000139 19 1 0.000006044 -0.000005776 -0.000002790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055108 RMS 0.000015999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037535 RMS 0.000007604 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -2.68D-07 DEPred=-2.94D-07 R= 9.11D-01 Trust test= 9.11D-01 RLast= 4.91D-02 DXMaxT set to 1.42D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 1 0 Eigenvalues --- 0.00034 0.00371 0.00812 0.01829 0.01871 Eigenvalues --- 0.02024 0.02047 0.02152 0.02181 0.02199 Eigenvalues --- 0.02300 0.04996 0.05284 0.06661 0.07197 Eigenvalues --- 0.08200 0.09478 0.11947 0.12115 0.12702 Eigenvalues --- 0.14192 0.15223 0.16000 0.16003 0.16016 Eigenvalues --- 0.19516 0.20829 0.22002 0.22573 0.24082 Eigenvalues --- 0.24602 0.26057 0.33646 0.33683 0.33697 Eigenvalues --- 0.33717 0.36831 0.37047 0.37225 0.38140 Eigenvalues --- 0.38699 0.39775 0.39878 0.41782 0.42722 Eigenvalues --- 0.44361 0.48458 0.50539 0.51147 0.57843 Eigenvalues --- 0.69598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.01113427D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11330 -0.31399 0.28192 -0.13057 0.04934 Iteration 1 RMS(Cart)= 0.00264795 RMS(Int)= 0.00001289 Iteration 2 RMS(Cart)= 0.00000503 RMS(Int)= 0.00001224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63300 -0.00001 -0.00006 0.00001 -0.00006 2.63294 R2 2.64555 0.00002 0.00001 0.00007 0.00007 2.64562 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05754 R4 2.66236 0.00001 0.00009 0.00001 0.00010 2.66246 R5 2.05759 0.00000 0.00000 0.00000 0.00001 2.05760 R6 2.65462 0.00002 -0.00003 0.00001 -0.00001 2.65462 R7 2.81646 0.00001 0.00005 0.00000 0.00006 2.81652 R8 2.65758 0.00002 0.00003 0.00005 0.00008 2.65766 R9 2.84455 0.00000 -0.00005 0.00000 -0.00005 2.84450 R10 2.63342 -0.00001 -0.00006 0.00000 -0.00006 2.63336 R11 2.05949 0.00000 0.00000 0.00001 0.00001 2.05949 R12 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R13 3.44507 -0.00003 0.00002 -0.00007 -0.00005 3.44502 R14 2.09680 0.00000 -0.00002 0.00000 -0.00002 2.09678 R15 2.09397 0.00001 0.00012 0.00001 0.00013 2.09410 R16 2.69677 0.00004 0.00006 0.00004 0.00010 2.69688 R17 2.10126 0.00000 -0.00001 0.00000 -0.00001 2.10124 R18 2.09968 -0.00001 -0.00003 -0.00001 -0.00005 2.09964 R19 3.18872 -0.00002 -0.00016 -0.00003 -0.00020 3.18852 R20 2.76650 -0.00001 0.00007 -0.00001 0.00006 2.76656 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A2 2.09562 0.00000 0.00003 0.00001 0.00004 2.09566 A3 2.09486 -0.00001 -0.00003 -0.00001 -0.00004 2.09482 A4 2.10864 0.00000 0.00004 0.00000 0.00005 2.10869 A5 2.08671 0.00001 0.00000 0.00003 0.00002 2.08673 A6 2.08783 0.00000 -0.00004 -0.00003 -0.00007 2.08776 A7 2.08050 0.00000 -0.00007 0.00001 -0.00007 2.08043 A8 2.05736 0.00000 -0.00034 0.00001 -0.00037 2.05699 A9 2.14514 0.00000 0.00042 -0.00002 0.00045 2.14558 A10 2.08624 0.00000 0.00002 0.00000 0.00002 2.08626 A11 2.16011 0.00000 -0.00010 0.00001 -0.00006 2.16005 A12 2.03647 0.00001 0.00008 -0.00001 0.00004 2.03652 A13 2.10882 0.00000 0.00002 0.00000 0.00002 2.10884 A14 2.08860 0.00000 -0.00004 -0.00001 -0.00006 2.08854 A15 2.08576 0.00001 0.00003 0.00002 0.00004 2.08580 A16 2.08946 0.00000 -0.00001 -0.00001 -0.00002 2.08944 A17 2.09649 -0.00001 -0.00002 -0.00001 -0.00003 2.09646 A18 2.09723 0.00000 0.00004 0.00001 0.00005 2.09729 A19 1.98353 0.00001 0.00083 0.00000 0.00088 1.98440 A20 1.91354 0.00000 -0.00004 -0.00001 -0.00005 1.91349 A21 1.93687 -0.00001 -0.00044 -0.00003 -0.00048 1.93638 A22 1.87516 -0.00001 -0.00010 -0.00001 -0.00012 1.87504 A23 1.89581 0.00000 -0.00031 0.00002 -0.00031 1.89549 A24 1.85345 0.00001 0.00003 0.00003 0.00006 1.85351 A25 2.00194 -0.00001 -0.00048 0.00003 -0.00042 2.00152 A26 1.92864 0.00000 0.00014 0.00000 0.00013 1.92877 A27 1.95169 0.00000 0.00016 0.00000 0.00015 1.95184 A28 1.88224 0.00000 0.00021 -0.00005 0.00016 1.88239 A29 1.78363 0.00000 -0.00003 -0.00001 -0.00005 1.78357 A30 1.90888 0.00000 0.00000 0.00004 0.00004 1.90892 A31 1.69593 0.00001 0.00077 0.00002 0.00084 1.69677 A32 1.87794 0.00000 -0.00037 0.00001 -0.00036 1.87758 A33 1.91653 0.00000 -0.00022 -0.00001 -0.00024 1.91629 A34 2.05608 0.00001 -0.00022 0.00007 -0.00013 2.05596 D1 -0.00020 0.00000 -0.00002 -0.00004 -0.00006 -0.00026 D2 -3.13880 0.00000 -0.00001 0.00006 0.00006 -3.13875 D3 3.13929 0.00000 0.00000 -0.00008 -0.00008 3.13921 D4 0.00068 0.00000 0.00000 0.00003 0.00003 0.00072 D5 0.00189 0.00000 -0.00007 0.00001 -0.00007 0.00183 D6 3.14079 0.00000 0.00000 -0.00003 -0.00003 3.14076 D7 -3.13759 0.00000 -0.00009 0.00004 -0.00004 -3.13764 D8 0.00130 0.00000 -0.00002 0.00001 -0.00001 0.00129 D9 0.00006 0.00000 0.00011 0.00002 0.00013 0.00019 D10 3.12172 0.00000 0.00026 0.00006 0.00033 3.12205 D11 3.13866 0.00000 0.00010 -0.00008 0.00002 3.13868 D12 -0.02286 0.00000 0.00025 -0.00004 0.00021 -0.02265 D13 -0.00160 0.00000 -0.00011 0.00003 -0.00008 -0.00168 D14 -3.11329 0.00000 -0.00024 0.00004 -0.00021 -3.11350 D15 -3.12221 0.00000 -0.00026 -0.00001 -0.00027 -3.12248 D16 0.04929 0.00000 -0.00039 0.00000 -0.00040 0.04889 D17 2.75422 0.00000 0.00444 -0.00017 0.00426 2.75847 D18 -1.43040 0.00000 0.00484 -0.00019 0.00465 -1.42575 D19 0.61157 0.00000 0.00458 -0.00018 0.00440 0.61597 D20 -0.40810 0.00001 0.00459 -0.00013 0.00445 -0.40365 D21 1.69047 0.00000 0.00499 -0.00015 0.00484 1.69531 D22 -2.55075 0.00000 0.00473 -0.00014 0.00459 -2.54616 D23 0.00334 0.00000 0.00002 -0.00007 -0.00004 0.00329 D24 -3.13605 0.00000 -0.00004 0.00006 0.00001 -3.13604 D25 3.11711 0.00000 0.00014 -0.00007 0.00007 3.11718 D26 -0.02228 0.00000 0.00008 0.00005 0.00013 -0.02215 D27 -0.23206 0.00000 -0.00371 0.00021 -0.00351 -0.23557 D28 1.89985 -0.00001 -0.00368 0.00016 -0.00351 1.89634 D29 -2.25252 0.00000 -0.00347 0.00021 -0.00327 -2.25579 D30 2.93866 0.00000 -0.00384 0.00021 -0.00364 2.93502 D31 -1.21262 -0.00001 -0.00381 0.00017 -0.00364 -1.21626 D32 0.91820 0.00000 -0.00360 0.00021 -0.00340 0.91480 D33 -0.00348 0.00000 0.00007 0.00005 0.00012 -0.00336 D34 3.14081 0.00000 0.00000 0.00008 0.00008 3.14089 D35 3.13591 0.00000 0.00013 -0.00007 0.00006 3.13597 D36 -0.00298 0.00000 0.00006 -0.00004 0.00003 -0.00296 D37 0.79983 0.00000 -0.00434 0.00007 -0.00426 0.79557 D38 -1.18054 0.00000 -0.00431 0.00007 -0.00424 -1.18478 D39 -1.32028 0.00000 -0.00475 0.00009 -0.00466 -1.32494 D40 2.98253 0.00000 -0.00472 0.00009 -0.00464 2.97789 D41 2.96490 -0.00001 -0.00457 0.00005 -0.00451 2.96039 D42 0.98452 -0.00001 -0.00454 0.00005 -0.00449 0.98003 D43 0.84534 0.00000 0.00309 -0.00026 0.00284 0.84819 D44 -1.31155 0.00000 0.00309 -0.00023 0.00285 -1.30870 D45 2.96071 0.00000 0.00302 -0.00025 0.00277 2.96348 D46 -1.06520 0.00000 0.00072 0.00012 0.00082 -1.06439 D47 0.88373 0.00000 0.00059 0.00014 0.00072 0.88445 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010515 0.001800 NO RMS Displacement 0.002648 0.001200 NO Predicted change in Energy=-4.791579D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.313602 -1.046195 0.003232 2 6 0 -3.920612 -1.043625 -0.025561 3 6 0 -3.200072 0.166496 0.012646 4 6 0 -3.903029 1.380812 0.080815 5 6 0 -5.309084 1.367339 0.107573 6 6 0 -6.012529 0.164954 0.071254 7 1 0 -5.858242 -1.988431 -0.029110 8 1 0 -3.382727 -1.988690 -0.081180 9 6 0 -1.711557 0.091288 0.004241 10 6 0 -3.239671 2.731964 0.091233 11 1 0 -5.856703 2.308397 0.155188 12 1 0 -7.100571 0.167061 0.093139 13 16 0 -0.903874 1.620887 -0.571432 14 8 0 -1.832919 2.703294 0.329804 15 8 0 -1.208105 1.772537 -1.995421 16 1 0 -1.342779 -0.113344 1.030530 17 1 0 -1.361017 -0.751590 -0.623993 18 1 0 -3.411187 3.257637 -0.873462 19 1 0 -3.606474 3.365928 0.926722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393290 0.000000 3 C 2.436743 1.408911 0.000000 4 C 2.808220 2.426833 1.404763 0.000000 5 C 2.415792 2.785377 2.428779 1.406375 0.000000 6 C 1.400003 2.417882 2.813068 2.434829 1.393514 7 H 1.088801 2.155709 3.422181 3.897017 3.403153 8 H 2.150279 1.088835 2.164946 3.413283 3.874197 9 C 3.777380 2.483715 1.490438 2.543872 3.818532 10 C 4.310849 3.838280 2.566976 1.505245 2.478899 11 H 3.401667 3.875200 3.415516 2.163976 1.089837 12 H 2.161789 3.404701 3.901329 3.420178 2.156455 13 S 5.185486 4.061811 2.780095 3.078635 4.464439 14 O 5.126448 4.303969 2.899145 2.469070 3.730668 15 O 5.366094 4.378220 3.252635 3.424444 4.626532 16 H 4.206304 2.937001 2.136337 3.112771 4.333111 17 H 4.012870 2.644793 2.151817 3.392008 4.540075 18 H 4.786517 4.413537 3.222562 2.162181 2.852660 19 H 4.820161 4.522133 3.352173 2.178116 2.750318 6 7 8 9 10 6 C 0.000000 7 H 2.161237 0.000000 8 H 3.402539 2.476062 0.000000 9 C 4.302125 4.639110 2.669535 0.000000 10 C 3.778714 5.399400 4.725966 3.052191 0.000000 11 H 2.150738 4.300780 4.964009 4.703254 2.651859 12 H 1.088264 2.490878 4.301163 5.390280 4.635221 13 S 5.350808 6.153621 4.406144 1.823026 2.670125 14 O 4.896852 6.192280 4.958380 2.635014 1.427126 15 O 5.471559 6.295636 4.747644 2.660584 3.066249 16 H 4.775377 5.002819 2.985668 1.109568 3.546302 17 H 4.791658 4.701988 2.431537 1.108151 4.021944 18 H 4.150199 5.849978 5.305890 3.699307 1.111929 19 H 4.094773 5.886700 5.453243 3.894220 1.111079 11 12 13 14 15 11 H 0.000000 12 H 2.477171 0.000000 13 S 5.052838 6.399556 0.000000 14 O 4.046884 5.851208 1.687293 0.000000 15 O 5.149925 6.454516 1.464001 2.581350 0.000000 16 H 5.196785 5.840334 2.401349 2.943588 3.568062 17 H 5.493800 5.856677 2.416690 3.615058 2.876702 18 H 2.817752 4.908923 3.009451 2.060601 2.884074 19 H 2.603300 4.810023 3.548758 1.985168 4.102436 16 17 18 19 16 H 0.000000 17 H 1.773453 0.000000 18 H 4.389421 4.509915 0.000000 19 H 4.152159 4.939711 1.813981 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 2.958343 -0.860374 0.128871 2 6 0 1.719104 -1.443693 -0.126628 3 6 0 0.559247 -0.652458 -0.243720 4 6 0 0.662880 0.741072 -0.099866 5 6 0 1.918121 1.319773 0.159680 6 6 0 3.059766 0.528609 0.271873 7 1 0 3.846511 -1.483656 0.219237 8 1 0 1.646191 -2.524744 -0.234202 9 6 0 -0.727393 -1.342707 -0.542918 10 6 0 -0.512307 1.679012 -0.170333 11 1 0 2.000122 2.400187 0.276839 12 1 0 4.025824 0.987842 0.472258 13 16 0 -2.201907 -0.385606 -0.060020 14 8 0 -1.707371 1.098769 -0.691704 15 8 0 -2.226264 -0.318789 1.402252 16 1 0 -0.800646 -1.538917 -1.632540 17 1 0 -0.770511 -2.332738 -0.046957 18 1 0 -0.743942 2.089683 0.836684 19 1 0 -0.330523 2.516793 -0.877139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491440 0.7368238 0.6154941 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1171242299 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000177 0.000185 0.000061 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) = -0.780082633920E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011822 -0.000001602 0.000000165 2 6 -0.000017116 -0.000005057 -0.000003565 3 6 -0.000003041 0.000012803 -0.000001792 4 6 0.000008230 -0.000009593 0.000003514 5 6 -0.000008989 -0.000010215 -0.000003099 6 6 0.000005220 0.000010823 0.000000403 7 1 -0.000001002 0.000002091 0.000000515 8 1 0.000000640 0.000000192 0.000001270 9 6 0.000011683 0.000026178 -0.000003015 10 6 -0.000007529 0.000005370 -0.000002900 11 1 0.000001822 0.000000225 0.000001010 12 1 0.000001503 -0.000002082 0.000000403 13 16 -0.000021892 -0.000010312 0.000004114 14 8 0.000012025 -0.000015260 -0.000000875 15 8 0.000002878 -0.000001138 0.000005611 16 1 0.000000440 0.000002862 0.000000845 17 1 0.000000416 -0.000001675 -0.000001729 18 1 0.000000490 -0.000002118 -0.000000504 19 1 0.000002401 -0.000001491 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026178 RMS 0.000007440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026023 RMS 0.000003987 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -5.86D-08 DEPred=-4.79D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.86D-02 DXMaxT set to 1.42D+00 ITU= 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00036 0.00392 0.00804 0.01834 0.01874 Eigenvalues --- 0.02024 0.02047 0.02153 0.02188 0.02200 Eigenvalues --- 0.02303 0.04888 0.05288 0.06378 0.06898 Eigenvalues --- 0.08181 0.09379 0.11892 0.12136 0.12674 Eigenvalues --- 0.14025 0.14952 0.16000 0.16006 0.16017 Eigenvalues --- 0.19453 0.20855 0.22001 0.22569 0.23819 Eigenvalues --- 0.24636 0.26682 0.33642 0.33683 0.33696 Eigenvalues --- 0.33719 0.34744 0.36858 0.37204 0.37642 Eigenvalues --- 0.38453 0.39346 0.39812 0.41176 0.41944 Eigenvalues --- 0.43765 0.48381 0.49374 0.51111 0.56914 Eigenvalues --- 0.66793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.53929901D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.15525 0.09908 -0.36834 0.14297 -0.02896 Iteration 1 RMS(Cart)= 0.00049726 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 -0.00001 -0.00002 -0.00002 -0.00004 2.63290 R2 2.64562 0.00000 0.00002 0.00000 0.00002 2.64564 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66246 0.00001 0.00001 0.00001 0.00002 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65462 -0.00001 -0.00002 -0.00001 -0.00003 2.65458 R7 2.81652 0.00000 -0.00001 0.00001 0.00000 2.81652 R8 2.65766 0.00000 0.00002 0.00000 0.00002 2.65768 R9 2.84450 0.00000 -0.00001 0.00001 -0.00001 2.84450 R10 2.63336 -0.00001 -0.00002 -0.00001 -0.00004 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.44502 -0.00003 -0.00002 -0.00004 -0.00006 3.44496 R14 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 R15 2.09410 0.00000 -0.00001 0.00001 -0.00001 2.09409 R16 2.69688 0.00000 0.00005 -0.00002 0.00004 2.69691 R17 2.10124 0.00000 -0.00001 0.00000 -0.00001 2.10124 R18 2.09964 0.00000 -0.00001 0.00000 -0.00001 2.09963 R19 3.18852 -0.00001 -0.00004 0.00001 -0.00002 3.18850 R20 2.76656 -0.00001 -0.00001 0.00000 -0.00002 2.76654 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A2 2.09566 0.00000 0.00002 0.00001 0.00002 2.09568 A3 2.09482 0.00000 -0.00002 -0.00001 -0.00003 2.09480 A4 2.10869 0.00000 -0.00001 0.00000 -0.00001 2.10868 A5 2.08673 0.00000 0.00002 0.00000 0.00003 2.08676 A6 2.08776 0.00000 -0.00001 0.00000 -0.00001 2.08774 A7 2.08043 0.00000 0.00002 -0.00001 0.00001 2.08045 A8 2.05699 0.00000 0.00008 0.00000 0.00007 2.05706 A9 2.14558 0.00000 -0.00010 0.00001 -0.00009 2.14550 A10 2.08626 0.00000 -0.00001 0.00000 -0.00001 2.08625 A11 2.16005 0.00000 0.00003 -0.00001 0.00002 2.16007 A12 2.03652 0.00000 -0.00002 0.00001 -0.00001 2.03650 A13 2.10884 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08854 0.00000 -0.00002 0.00000 -0.00002 2.08852 A15 2.08580 0.00000 0.00002 0.00001 0.00003 2.08583 A16 2.08944 0.00000 0.00001 0.00000 0.00001 2.08945 A17 2.09646 0.00000 -0.00002 -0.00001 -0.00003 2.09642 A18 2.09729 0.00000 0.00001 0.00001 0.00002 2.09731 A19 1.98440 0.00000 -0.00017 0.00002 -0.00015 1.98425 A20 1.91349 0.00000 0.00002 -0.00001 0.00001 1.91349 A21 1.93638 0.00000 0.00005 0.00000 0.00005 1.93643 A22 1.87504 0.00000 0.00001 -0.00001 0.00000 1.87504 A23 1.89549 0.00000 0.00006 0.00001 0.00007 1.89556 A24 1.85351 0.00000 0.00005 -0.00001 0.00004 1.85354 A25 2.00152 0.00000 0.00006 -0.00001 0.00005 2.00157 A26 1.92877 0.00000 -0.00001 0.00000 -0.00001 1.92876 A27 1.95184 0.00000 0.00000 0.00000 0.00000 1.95184 A28 1.88239 0.00000 -0.00008 0.00002 -0.00006 1.88233 A29 1.78357 0.00000 -0.00003 0.00001 -0.00002 1.78355 A30 1.90892 0.00000 0.00005 -0.00001 0.00004 1.90897 A31 1.69677 0.00000 -0.00016 0.00001 -0.00015 1.69661 A32 1.87758 0.00000 0.00006 0.00001 0.00007 1.87765 A33 1.91629 0.00000 0.00009 -0.00001 0.00009 1.91637 A34 2.05596 0.00000 0.00007 -0.00002 0.00005 2.05600 D1 -0.00026 0.00000 0.00002 0.00001 0.00003 -0.00023 D2 -3.13875 0.00000 -0.00001 -0.00001 -0.00002 -3.13877 D3 3.13921 0.00000 0.00003 0.00000 0.00003 3.13924 D4 0.00072 0.00000 0.00000 -0.00002 -0.00001 0.00070 D5 0.00183 0.00000 0.00003 0.00000 0.00002 0.00185 D6 3.14076 0.00000 0.00002 0.00001 0.00003 3.14078 D7 -3.13764 0.00000 0.00001 0.00000 0.00002 -3.13762 D8 0.00129 0.00000 0.00001 0.00001 0.00002 0.00131 D9 0.00019 0.00000 -0.00004 -0.00002 -0.00006 0.00014 D10 3.12205 0.00000 -0.00008 -0.00002 -0.00009 3.12195 D11 3.13868 0.00000 -0.00002 0.00001 -0.00001 3.13867 D12 -0.02265 0.00000 -0.00005 0.00001 -0.00005 -0.02270 D13 -0.00168 0.00000 0.00002 0.00002 0.00004 -0.00164 D14 -3.11350 0.00000 0.00007 0.00002 0.00009 -3.11341 D15 -3.12248 0.00000 0.00006 0.00001 0.00008 -3.12240 D16 0.04889 0.00000 0.00011 0.00002 0.00013 0.04902 D17 2.75847 0.00000 -0.00089 0.00006 -0.00083 2.75764 D18 -1.42575 0.00000 -0.00098 0.00005 -0.00093 -1.42668 D19 0.61597 0.00000 -0.00088 0.00003 -0.00085 0.61512 D20 -0.40365 0.00000 -0.00093 0.00006 -0.00087 -0.40452 D21 1.69531 0.00000 -0.00102 0.00005 -0.00096 1.69435 D22 -2.54616 0.00000 -0.00092 0.00003 -0.00088 -2.54704 D23 0.00329 0.00000 0.00002 -0.00001 0.00001 0.00330 D24 -3.13604 0.00000 0.00000 -0.00002 -0.00002 -3.13606 D25 3.11718 0.00000 -0.00003 -0.00001 -0.00004 3.11714 D26 -0.02215 0.00000 -0.00005 -0.00002 -0.00007 -0.02222 D27 -0.23557 0.00000 0.00075 -0.00011 0.00064 -0.23493 D28 1.89634 0.00000 0.00068 -0.00010 0.00058 1.89692 D29 -2.25579 0.00000 0.00074 -0.00011 0.00063 -2.25516 D30 2.93502 0.00000 0.00079 -0.00011 0.00069 2.93571 D31 -1.21626 0.00000 0.00073 -0.00009 0.00063 -1.21562 D32 0.91480 0.00000 0.00078 -0.00011 0.00068 0.91548 D33 -0.00336 0.00000 -0.00004 0.00000 -0.00004 -0.00341 D34 3.14089 0.00000 -0.00004 -0.00001 -0.00004 3.14085 D35 3.13597 0.00000 -0.00002 0.00001 -0.00001 3.13596 D36 -0.00296 0.00000 -0.00002 0.00001 -0.00001 -0.00297 D37 0.79557 0.00000 0.00086 -0.00006 0.00080 0.79637 D38 -1.18478 0.00000 0.00080 -0.00005 0.00075 -1.18403 D39 -1.32494 0.00000 0.00094 -0.00005 0.00089 -1.32406 D40 2.97789 0.00000 0.00088 -0.00004 0.00084 2.97873 D41 2.96039 0.00000 0.00084 -0.00003 0.00081 2.96120 D42 0.98003 0.00000 0.00079 -0.00003 0.00076 0.98079 D43 0.84819 0.00000 -0.00064 0.00010 -0.00054 0.84764 D44 -1.30870 0.00000 -0.00061 0.00010 -0.00051 -1.30921 D45 2.96348 0.00000 -0.00062 0.00009 -0.00053 2.96295 D46 -1.06439 0.00000 -0.00011 -0.00002 -0.00014 -1.06453 D47 0.88445 0.00000 -0.00009 -0.00001 -0.00011 0.88435 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001887 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-4.836526D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.313550 -1.046170 0.002942 2 6 0 -3.920576 -1.043625 -0.025733 3 6 0 -3.200025 0.166493 0.012713 4 6 0 -3.902952 1.380804 0.080930 5 6 0 -5.309021 1.367348 0.107546 6 6 0 -6.012465 0.164991 0.071053 7 1 0 -5.858228 -1.988377 -0.029550 8 1 0 -3.382682 -1.988681 -0.081400 9 6 0 -1.711503 0.091380 0.004551 10 6 0 -3.239596 2.731952 0.091483 11 1 0 -5.856611 2.308421 0.155220 12 1 0 -7.100506 0.167081 0.092869 13 16 0 -0.904112 1.620701 -0.572162 14 8 0 -1.832701 2.703278 0.329317 15 8 0 -1.209073 1.771882 -1.996035 16 1 0 -1.342829 -0.112379 1.031052 17 1 0 -1.360775 -0.751927 -0.622994 18 1 0 -3.411574 3.257929 -0.872961 19 1 0 -3.605975 3.365619 0.927377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393271 0.000000 3 C 2.436727 1.408921 0.000000 4 C 2.808215 2.426838 1.404746 0.000000 5 C 2.415789 2.785379 2.428768 1.406385 0.000000 6 C 1.400012 2.417874 2.813046 2.434819 1.393495 7 H 1.088799 2.155705 3.422177 3.897010 3.403133 8 H 2.150277 1.088835 2.164947 3.413277 3.874199 9 C 3.777402 2.483779 1.490438 2.543796 3.818487 10 C 4.310839 3.838288 2.566973 1.505242 2.478895 11 H 3.401674 3.875201 3.415496 2.163972 1.089837 12 H 2.161777 3.404677 3.901305 3.420178 2.156449 13 S 5.185179 4.061560 2.779930 3.078493 4.464237 14 O 5.126518 4.304017 2.899153 2.469124 3.730777 15 O 5.365077 4.377376 3.252112 3.423990 4.625827 16 H 4.206613 2.937481 2.136342 3.112323 4.332797 17 H 4.012829 2.644691 2.151850 3.392154 4.540227 18 H 4.786438 4.413643 3.222755 2.162166 2.852367 19 H 4.820194 4.522037 3.351986 2.178109 2.750559 6 7 8 9 10 6 C 0.000000 7 H 2.161227 0.000000 8 H 3.402544 2.476089 0.000000 9 C 4.302106 4.639168 2.669622 0.000000 10 C 3.778691 5.399387 4.725964 3.052089 0.000000 11 H 2.150736 4.300769 4.964010 4.703179 2.651831 12 H 1.088262 2.490832 4.301151 5.390259 4.635212 13 S 5.350522 6.153302 4.405882 1.822992 2.670167 14 O 4.896941 6.192356 4.958388 2.634800 1.427145 15 O 5.470606 6.294541 4.746813 2.660613 3.066349 16 H 4.775356 5.003306 2.986479 1.109569 3.545523 17 H 4.791728 4.701921 2.431253 1.108147 4.022171 18 H 4.149947 5.849888 5.306065 3.699635 1.111927 19 H 4.094936 5.886733 5.453074 3.893748 1.111074 11 12 13 14 15 11 H 0.000000 12 H 2.477195 0.000000 13 S 5.052652 6.399264 0.000000 14 O 4.046983 5.851322 1.687280 0.000000 15 O 5.149309 6.453518 1.463991 2.581409 0.000000 16 H 5.196304 5.840302 2.401319 2.942844 3.568134 17 H 5.493986 5.856752 2.416710 3.614976 2.877127 18 H 2.817256 4.908604 3.009711 2.060570 2.884553 19 H 2.603701 4.810280 3.548721 1.985163 4.102618 16 17 18 19 16 H 0.000000 17 H 1.773475 0.000000 18 H 4.389071 4.510788 0.000000 19 H 4.150788 4.939509 1.814002 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 2.958152 -0.860414 0.128988 2 6 0 1.718959 -1.443681 -0.126752 3 6 0 0.559152 -0.652387 -0.244054 4 6 0 0.662787 0.741114 -0.100093 5 6 0 1.918007 1.319767 0.159723 6 6 0 3.059591 0.528569 0.272060 7 1 0 3.846300 -1.483700 0.219488 8 1 0 1.646012 -2.524723 -0.234404 9 6 0 -0.727493 -1.342464 -0.543627 10 6 0 -0.512354 1.679101 -0.170650 11 1 0 2.000000 2.400174 0.276943 12 1 0 4.025643 0.987738 0.472611 13 16 0 -2.201801 -0.385660 -0.059640 14 8 0 -1.707645 1.098770 -0.691455 15 8 0 -2.225363 -0.319105 1.402648 16 1 0 -0.800948 -1.537694 -1.633413 17 1 0 -0.770524 -2.332917 -0.048513 18 1 0 -0.743717 2.090165 0.836265 19 1 0 -0.330699 2.516567 -0.877853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488934 0.7369054 0.6155753 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1211038376 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 -0.000034 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082703039E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002103 -0.000002524 -0.000000283 2 6 -0.000001387 -0.000002036 0.000000004 3 6 0.000001588 0.000001844 0.000000716 4 6 -0.000000656 -0.000003223 0.000000073 5 6 -0.000002184 0.000000769 0.000000218 6 6 -0.000001412 0.000002635 0.000000294 7 1 -0.000000419 -0.000000140 -0.000000028 8 1 0.000000248 0.000000051 0.000000066 9 6 0.000002989 0.000010945 -0.000005564 10 6 0.000005008 0.000003970 0.000000532 11 1 0.000000224 0.000000117 -0.000000004 12 1 -0.000000268 -0.000000307 -0.000000167 13 16 -0.000007377 -0.000005405 0.000003105 14 8 0.000000207 -0.000005580 -0.000002911 15 8 0.000001044 0.000000217 0.000002086 16 1 0.000000700 -0.000000349 0.000000795 17 1 0.000000834 -0.000000771 0.000001065 18 1 -0.000000561 -0.000000254 -0.000000062 19 1 -0.000000680 0.000000042 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010945 RMS 0.000002625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010181 RMS 0.000001383 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -6.91D-09 DEPred=-4.84D-09 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.49D-03 DXMaxT set to 1.42D+00 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00035 0.00418 0.00796 0.01838 0.01877 Eigenvalues --- 0.02024 0.02048 0.02154 0.02195 0.02205 Eigenvalues --- 0.02308 0.04888 0.05297 0.06145 0.06747 Eigenvalues --- 0.08138 0.09377 0.11425 0.12116 0.12656 Eigenvalues --- 0.13610 0.14308 0.16000 0.16007 0.16017 Eigenvalues --- 0.19484 0.20830 0.22001 0.22554 0.23547 Eigenvalues --- 0.24621 0.26353 0.30063 0.33647 0.33684 Eigenvalues --- 0.33716 0.33738 0.36821 0.37195 0.37539 Eigenvalues --- 0.38345 0.39090 0.39807 0.40723 0.42165 Eigenvalues --- 0.43818 0.46040 0.48491 0.51800 0.57067 Eigenvalues --- 0.64254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.09439011D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.14998 -0.12742 -0.01438 -0.00621 -0.00197 Iteration 1 RMS(Cart)= 0.00009026 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00000 -0.00001 0.00000 0.00000 2.63290 R2 2.64564 0.00000 0.00000 0.00001 0.00001 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66248 0.00000 0.00000 0.00000 0.00001 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65458 0.00000 -0.00001 0.00000 0.00000 2.65458 R7 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R8 2.65768 0.00000 0.00001 0.00000 0.00001 2.65769 R9 2.84450 0.00000 0.00000 0.00001 0.00001 2.84450 R10 2.63332 0.00000 -0.00001 0.00000 0.00000 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.44496 -0.00001 -0.00001 -0.00002 -0.00003 3.44492 R14 2.09678 0.00000 0.00000 0.00000 0.00000 2.09679 R15 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 R16 2.69691 0.00000 0.00001 -0.00001 0.00000 2.69691 R17 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R18 2.09963 0.00000 0.00000 0.00000 0.00000 2.09962 R19 3.18850 0.00000 -0.00001 0.00000 -0.00001 3.18849 R20 2.76654 0.00000 0.00000 0.00000 0.00000 2.76654 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09568 0.00000 0.00000 0.00000 0.00001 2.09569 A3 2.09480 0.00000 -0.00001 0.00000 -0.00001 2.09479 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08676 0.00000 0.00001 0.00000 0.00001 2.08676 A6 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05706 0.00000 0.00001 0.00000 0.00001 2.05708 A9 2.14550 0.00000 -0.00001 0.00000 -0.00002 2.14548 A10 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A11 2.16007 0.00000 0.00000 -0.00001 0.00000 2.16007 A12 2.03650 0.00000 0.00000 0.00000 0.00000 2.03650 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A15 2.08583 0.00000 0.00001 0.00000 0.00001 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09642 0.00000 -0.00001 0.00000 -0.00001 2.09642 A18 2.09731 0.00000 0.00000 0.00000 0.00001 2.09731 A19 1.98425 0.00000 -0.00003 0.00001 -0.00002 1.98424 A20 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A21 1.93643 0.00000 0.00001 0.00000 0.00001 1.93645 A22 1.87504 0.00000 0.00000 0.00000 0.00000 1.87503 A23 1.89556 0.00000 0.00001 0.00001 0.00002 1.89558 A24 1.85354 0.00000 0.00001 -0.00001 0.00000 1.85354 A25 2.00157 0.00000 0.00001 0.00000 0.00001 2.00158 A26 1.92876 0.00000 0.00000 0.00000 -0.00001 1.92875 A27 1.95184 0.00000 0.00000 -0.00001 0.00000 1.95183 A28 1.88233 0.00000 -0.00001 0.00000 -0.00001 1.88233 A29 1.78355 0.00000 0.00000 0.00001 0.00000 1.78356 A30 1.90897 0.00000 0.00001 0.00000 0.00001 1.90897 A31 1.69661 0.00000 -0.00002 0.00000 -0.00003 1.69659 A32 1.87765 0.00000 0.00001 0.00001 0.00002 1.87767 A33 1.91637 0.00000 0.00002 -0.00001 0.00001 1.91639 A34 2.05600 0.00000 0.00001 0.00001 0.00002 2.05602 D1 -0.00023 0.00000 0.00000 -0.00001 0.00000 -0.00024 D2 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D3 3.13924 0.00000 0.00000 -0.00001 0.00000 3.13924 D4 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D5 0.00185 0.00000 0.00001 0.00000 0.00001 0.00186 D6 3.14078 0.00000 0.00001 0.00000 0.00000 3.14079 D7 -3.13762 0.00000 0.00000 0.00000 0.00001 -3.13762 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 0.00014 0.00000 -0.00001 0.00001 0.00000 0.00013 D10 3.12195 0.00000 -0.00002 0.00001 -0.00001 3.12195 D11 3.13867 0.00000 0.00000 0.00000 -0.00001 3.13867 D12 -0.02270 0.00000 -0.00001 0.00000 -0.00001 -0.02271 D13 -0.00164 0.00000 0.00001 0.00000 0.00001 -0.00164 D14 -3.11341 0.00000 0.00002 -0.00001 0.00001 -3.11339 D15 -3.12240 0.00000 0.00002 -0.00001 0.00001 -3.12239 D16 0.04902 0.00000 0.00003 -0.00001 0.00002 0.04903 D17 2.75764 0.00000 -0.00014 -0.00001 -0.00015 2.75750 D18 -1.42668 0.00000 -0.00016 -0.00001 -0.00017 -1.42685 D19 0.61512 0.00000 -0.00014 -0.00003 -0.00017 0.61495 D20 -0.40452 0.00000 -0.00015 0.00000 -0.00015 -0.40467 D21 1.69435 0.00000 -0.00016 -0.00001 -0.00017 1.69418 D22 -2.54704 0.00000 -0.00015 -0.00002 -0.00017 -2.54721 D23 0.00330 0.00000 0.00000 0.00000 -0.00001 0.00330 D24 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D25 3.11714 0.00000 -0.00001 0.00000 -0.00001 3.11713 D26 -0.02222 0.00000 -0.00001 0.00001 -0.00001 -0.02223 D27 -0.23493 0.00000 0.00010 0.00002 0.00012 -0.23481 D28 1.89692 0.00000 0.00009 0.00002 0.00011 1.89704 D29 -2.25516 0.00000 0.00010 0.00001 0.00011 -2.25504 D30 2.93571 0.00000 0.00011 0.00001 0.00013 2.93584 D31 -1.21562 0.00000 0.00010 0.00002 0.00012 -1.21550 D32 0.91548 0.00000 0.00011 0.00001 0.00012 0.91560 D33 -0.00341 0.00000 -0.00001 0.00001 0.00000 -0.00341 D34 3.14085 0.00000 -0.00001 0.00001 0.00000 3.14085 D35 3.13596 0.00000 0.00000 0.00000 -0.00001 3.13595 D36 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D37 0.79637 0.00000 0.00013 0.00000 0.00013 0.79651 D38 -1.18403 0.00000 0.00012 0.00001 0.00013 -1.18390 D39 -1.32406 0.00000 0.00015 0.00001 0.00015 -1.32390 D40 2.97873 0.00000 0.00014 0.00001 0.00015 2.97888 D41 2.96120 0.00000 0.00013 0.00002 0.00015 2.96135 D42 0.98079 0.00000 0.00012 0.00002 0.00014 0.98094 D43 0.84764 0.00000 -0.00009 -0.00001 -0.00010 0.84754 D44 -1.30921 0.00000 -0.00008 -0.00001 -0.00010 -1.30931 D45 2.96295 0.00000 -0.00009 -0.00002 -0.00010 2.96285 D46 -1.06453 0.00000 -0.00002 0.00000 -0.00002 -1.06454 D47 0.88435 0.00000 -0.00002 0.00001 0.00000 0.88434 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000348 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-3.759460D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,10) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0883 -DE/DX = 0.0 ! ! R13 R(9,13) 1.823 -DE/DX = 0.0 ! ! R14 R(9,16) 1.1096 -DE/DX = 0.0 ! ! R15 R(9,17) 1.1081 -DE/DX = 0.0 ! ! R16 R(10,14) 1.4271 -DE/DX = 0.0 ! ! R17 R(10,18) 1.1119 -DE/DX = 0.0 ! ! R18 R(10,19) 1.1111 -DE/DX = 0.0 ! ! R19 R(13,14) 1.6873 -DE/DX = 0.0 ! ! R20 R(13,15) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9031 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0738 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0229 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8184 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5624 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.619 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2009 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.861 -DE/DX = 0.0 ! ! A9 A(4,3,9) 122.9278 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5334 -DE/DX = 0.0 ! ! A11 A(3,4,10) 123.763 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.683 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8272 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.6635 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7166 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.1163 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1669 -DE/DX = 0.0 ! ! A19 A(3,9,13) 113.6894 -DE/DX = 0.0 ! ! A20 A(3,9,16) 109.6351 -DE/DX = 0.0 ! ! A21 A(3,9,17) 110.9496 -DE/DX = 0.0 ! ! A22 A(13,9,16) 107.4316 -DE/DX = 0.0 ! ! A23 A(13,9,17) 108.6077 -DE/DX = 0.0 ! ! A24 A(16,9,17) 106.2001 -DE/DX = 0.0 ! ! A25 A(4,10,14) 114.6817 -DE/DX = 0.0 ! ! A26 A(4,10,18) 110.5096 -DE/DX = 0.0 ! ! A27 A(4,10,19) 111.8322 -DE/DX = 0.0 ! ! A28 A(14,10,18) 107.8497 -DE/DX = 0.0 ! ! A29 A(14,10,19) 102.1901 -DE/DX = 0.0 ! ! A30 A(18,10,19) 109.3758 -DE/DX = 0.0 ! ! A31 A(9,13,14) 97.2088 -DE/DX = 0.0 ! ! A32 A(9,13,15) 107.5813 -DE/DX = 0.0 ! ! A33 A(14,13,15) 109.8002 -DE/DX = 0.0 ! ! A34 A(10,14,13) 117.8003 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0134 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8383 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8652 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0402 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1062 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9537 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7724 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0751 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0078 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 178.8746 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8327 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -1.3005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0941 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -178.3851 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -178.9005 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 2.8085 -DE/DX = 0.0 ! ! D17 D(2,3,9,13) 158.0014 -DE/DX = 0.0 ! ! D18 D(2,3,9,16) -81.7427 -DE/DX = 0.0 ! ! D19 D(2,3,9,17) 35.2436 -DE/DX = 0.0 ! ! D20 D(4,3,9,13) -23.1771 -DE/DX = 0.0 ! ! D21 D(4,3,9,16) 97.0788 -DE/DX = 0.0 ! ! D22 D(4,3,9,17) -145.9349 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1893 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) -179.6829 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 178.5992 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) -1.273 -DE/DX = 0.0 ! ! D27 D(3,4,10,14) -13.4605 -DE/DX = 0.0 ! ! D28 D(3,4,10,18) 108.6857 -DE/DX = 0.0 ! ! D29 D(3,4,10,19) -129.211 -DE/DX = 0.0 ! ! D30 D(5,4,10,14) 168.2036 -DE/DX = 0.0 ! ! D31 D(5,4,10,18) -69.6501 -DE/DX = 0.0 ! ! D32 D(5,4,10,19) 52.4531 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1951 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.9574 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.6773 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1702 -DE/DX = 0.0 ! ! D37 D(3,9,13,14) 45.6288 -DE/DX = 0.0 ! ! D38 D(3,9,13,15) -67.8399 -DE/DX = 0.0 ! ! D39 D(16,9,13,14) -75.8628 -DE/DX = 0.0 ! ! D40 D(16,9,13,15) 170.6685 -DE/DX = 0.0 ! ! D41 D(17,9,13,14) 169.664 -DE/DX = 0.0 ! ! D42 D(17,9,13,15) 56.1953 -DE/DX = 0.0 ! ! D43 D(4,10,14,13) 48.5664 -DE/DX = 0.0 ! ! D44 D(18,10,14,13) -75.0123 -DE/DX = 0.0 ! ! D45 D(19,10,14,13) 169.7646 -DE/DX = 0.0 ! ! D46 D(9,13,14,10) -60.9928 -DE/DX = 0.0 ! ! D47 D(15,13,14,10) 50.6694 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.313550 -1.046170 0.002942 2 6 0 -3.920576 -1.043625 -0.025733 3 6 0 -3.200025 0.166493 0.012713 4 6 0 -3.902952 1.380804 0.080930 5 6 0 -5.309021 1.367348 0.107546 6 6 0 -6.012465 0.164991 0.071053 7 1 0 -5.858228 -1.988377 -0.029550 8 1 0 -3.382682 -1.988681 -0.081400 9 6 0 -1.711503 0.091380 0.004551 10 6 0 -3.239596 2.731952 0.091483 11 1 0 -5.856611 2.308421 0.155220 12 1 0 -7.100506 0.167081 0.092869 13 16 0 -0.904112 1.620701 -0.572162 14 8 0 -1.832701 2.703278 0.329317 15 8 0 -1.209073 1.771882 -1.996035 16 1 0 -1.342829 -0.112379 1.031052 17 1 0 -1.360775 -0.751927 -0.622994 18 1 0 -3.411574 3.257929 -0.872961 19 1 0 -3.605975 3.365619 0.927377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393271 0.000000 3 C 2.436727 1.408921 0.000000 4 C 2.808215 2.426838 1.404746 0.000000 5 C 2.415789 2.785379 2.428768 1.406385 0.000000 6 C 1.400012 2.417874 2.813046 2.434819 1.393495 7 H 1.088799 2.155705 3.422177 3.897010 3.403133 8 H 2.150277 1.088835 2.164947 3.413277 3.874199 9 C 3.777402 2.483779 1.490438 2.543796 3.818487 10 C 4.310839 3.838288 2.566973 1.505242 2.478895 11 H 3.401674 3.875201 3.415496 2.163972 1.089837 12 H 2.161777 3.404677 3.901305 3.420178 2.156449 13 S 5.185179 4.061560 2.779930 3.078493 4.464237 14 O 5.126518 4.304017 2.899153 2.469124 3.730777 15 O 5.365077 4.377376 3.252112 3.423990 4.625827 16 H 4.206613 2.937481 2.136342 3.112323 4.332797 17 H 4.012829 2.644691 2.151850 3.392154 4.540227 18 H 4.786438 4.413643 3.222755 2.162166 2.852367 19 H 4.820194 4.522037 3.351986 2.178109 2.750559 6 7 8 9 10 6 C 0.000000 7 H 2.161227 0.000000 8 H 3.402544 2.476089 0.000000 9 C 4.302106 4.639168 2.669622 0.000000 10 C 3.778691 5.399387 4.725964 3.052089 0.000000 11 H 2.150736 4.300769 4.964010 4.703179 2.651831 12 H 1.088262 2.490832 4.301151 5.390259 4.635212 13 S 5.350522 6.153302 4.405882 1.822992 2.670167 14 O 4.896941 6.192356 4.958388 2.634800 1.427145 15 O 5.470606 6.294541 4.746813 2.660613 3.066349 16 H 4.775356 5.003306 2.986479 1.109569 3.545523 17 H 4.791728 4.701921 2.431253 1.108147 4.022171 18 H 4.149947 5.849888 5.306065 3.699635 1.111927 19 H 4.094936 5.886733 5.453074 3.893748 1.111074 11 12 13 14 15 11 H 0.000000 12 H 2.477195 0.000000 13 S 5.052652 6.399264 0.000000 14 O 4.046983 5.851322 1.687280 0.000000 15 O 5.149309 6.453518 1.463991 2.581409 0.000000 16 H 5.196304 5.840302 2.401319 2.942844 3.568134 17 H 5.493986 5.856752 2.416710 3.614976 2.877127 18 H 2.817256 4.908604 3.009711 2.060570 2.884553 19 H 2.603701 4.810280 3.548721 1.985163 4.102618 16 17 18 19 16 H 0.000000 17 H 1.773475 0.000000 18 H 4.389071 4.510788 0.000000 19 H 4.150788 4.939509 1.814002 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 2.958152 -0.860414 0.128988 2 6 0 1.718959 -1.443681 -0.126752 3 6 0 0.559152 -0.652387 -0.244054 4 6 0 0.662787 0.741114 -0.100093 5 6 0 1.918007 1.319767 0.159723 6 6 0 3.059591 0.528569 0.272060 7 1 0 3.846300 -1.483700 0.219488 8 1 0 1.646012 -2.524723 -0.234404 9 6 0 -0.727493 -1.342464 -0.543627 10 6 0 -0.512354 1.679101 -0.170650 11 1 0 2.000000 2.400174 0.276943 12 1 0 4.025643 0.987738 0.472611 13 16 0 -2.201801 -0.385660 -0.059640 14 8 0 -1.707645 1.098770 -0.691455 15 8 0 -2.225363 -0.319105 1.402648 16 1 0 -0.800948 -1.537694 -1.633413 17 1 0 -0.770524 -2.332917 -0.048513 18 1 0 -0.743717 2.090165 0.836265 19 1 0 -0.330699 2.516567 -0.877853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488934 0.7369054 0.6155753 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11161 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22875 0.23399 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06584 -1.00318 -0.98080 1 1 C 1S 0.02549 0.32914 -0.16876 -0.08300 0.39494 2 1PX -0.01644 -0.10607 0.03765 -0.05667 -0.02485 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01217 4 1PZ -0.00192 -0.01120 0.00360 -0.01928 -0.00332 5 2 C 1S 0.05637 0.33988 -0.14658 0.22395 0.23065 6 1PX -0.02783 0.00078 -0.02545 -0.14496 0.14621 7 1PY 0.02135 0.12817 -0.03651 -0.00813 0.01163 8 1PZ -0.00120 0.01065 -0.00838 -0.02597 0.02452 9 3 C 1S 0.15949 0.36005 -0.04329 0.37761 -0.14114 10 1PX -0.05297 0.10717 -0.06752 -0.08010 0.09555 11 1PY 0.01737 0.05705 0.05007 -0.14387 -0.13097 12 1PZ 0.00121 0.01813 -0.01157 -0.03330 0.00315 13 4 C 1S 0.13477 0.37699 0.08384 -0.08708 -0.40042 14 1PX -0.04686 0.08872 -0.12518 -0.08310 0.03697 15 1PY -0.02768 -0.06022 0.06366 -0.18459 -0.07268 16 1PZ -0.00420 0.00773 -0.01762 -0.03347 -0.00507 17 5 C 1S 0.04278 0.35052 -0.06850 -0.31489 -0.17515 18 1PX -0.02222 -0.02265 -0.05804 -0.03073 0.18250 19 1PY -0.01752 -0.12442 0.04708 0.02036 -0.03978 20 1PZ -0.00426 -0.01578 -0.00582 -0.00341 0.02524 21 6 C 1S 0.02332 0.33002 -0.15139 -0.27943 0.21818 22 1PX -0.01519 -0.11705 0.02940 0.05482 0.04725 23 1PY -0.00478 -0.05079 0.03495 -0.03732 -0.14177 24 1PZ -0.00272 -0.02392 0.00789 0.00546 -0.00560 25 7 H 1S 0.00508 0.09403 -0.05572 -0.03070 0.16652 26 8 H 1S 0.01986 0.09967 -0.04914 0.11596 0.09271 27 9 C 1S 0.22074 0.08679 -0.01499 0.45337 -0.10457 28 1PX -0.04334 0.08733 0.00319 0.09114 -0.03331 29 1PY 0.07359 0.02219 0.02649 0.01805 -0.02466 30 1PZ 0.04483 -0.00090 -0.02277 0.00235 -0.01044 31 10 C 1S 0.15978 0.14895 0.36707 -0.17339 -0.25618 32 1PX -0.05354 0.05720 -0.13874 -0.00996 -0.20523 33 1PY -0.07904 -0.04148 -0.08325 -0.02404 -0.00147 34 1PZ -0.00715 -0.00313 -0.06323 -0.00164 -0.04563 35 11 H 1S 0.01292 0.10546 -0.00933 -0.13637 -0.09344 36 12 H 1S 0.00438 0.09409 -0.04934 -0.11147 0.08985 37 13 S 1S 0.57490 -0.13887 -0.09914 0.05085 0.06384 38 1PX 0.13582 0.02084 0.06352 0.10846 -0.00646 39 1PY 0.07367 -0.00675 0.12813 -0.07534 0.11863 40 1PZ 0.20566 -0.10462 -0.20834 -0.14424 -0.06385 41 1D 0 0.05185 -0.02764 -0.05177 -0.03489 -0.00943 42 1D+1 -0.01471 0.00182 -0.00188 -0.00672 -0.00253 43 1D-1 -0.00299 0.00013 -0.01003 -0.00016 -0.01585 44 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 45 1D-2 0.00050 0.00047 0.01510 -0.01483 0.01173 46 14 O 1S 0.31771 0.03108 0.63198 -0.07073 0.41984 47 1PX 0.04865 0.05271 0.17327 -0.04224 -0.06533 48 1PY -0.10246 0.02505 0.02510 -0.06975 -0.07062 49 1PZ 0.11085 -0.00210 0.09456 -0.03233 0.02647 50 15 O 1S 0.47691 -0.21007 -0.35816 -0.24800 -0.06459 51 1PX 0.03153 0.00182 0.00813 0.01972 -0.00555 52 1PY -0.00257 0.00492 0.03218 -0.01376 0.02038 53 1PZ -0.27574 0.09664 0.13306 0.05797 0.00459 54 16 H 1S 0.07417 0.03835 0.00243 0.19828 -0.03806 55 17 H 1S 0.08059 0.03205 -0.02511 0.19624 -0.03724 56 18 H 1S 0.06370 0.05322 0.13146 -0.08097 -0.11105 57 19 H 1S 0.04352 0.05950 0.13819 -0.08631 -0.11714 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 1 1 C 1S 0.15429 0.27743 0.24153 -0.07830 0.20995 2 1PX -0.10784 0.12866 0.00820 -0.17043 0.08503 3 1PY -0.17452 0.04812 -0.11566 -0.22936 -0.11944 4 1PZ -0.03353 0.02523 -0.00830 -0.04831 -0.00195 5 2 C 1S 0.35179 -0.09067 -0.01121 0.33027 -0.15382 6 1PX 0.04403 0.14606 0.23188 0.05520 0.21927 7 1PY 0.00383 -0.06534 0.01934 -0.17904 -0.00435 8 1PZ 0.00778 0.01799 0.04311 -0.00649 0.02356 9 3 C 1S 0.09516 -0.20256 -0.15166 -0.24697 -0.13560 10 1PX 0.15673 -0.17951 0.01729 0.10857 -0.12449 11 1PY -0.02404 -0.10236 0.20917 -0.26028 0.11077 12 1PZ 0.02598 -0.03982 0.03572 -0.00274 -0.04648 13 4 C 1S 0.03931 -0.16139 0.23351 -0.15099 0.17305 14 1PX -0.12423 -0.18607 -0.04465 0.16049 0.14675 15 1PY -0.01199 0.16722 0.06163 0.30385 0.07639 16 1PZ -0.02026 -0.01270 0.01568 0.05687 -0.00955 17 5 C 1S -0.30935 -0.14311 -0.11101 0.32576 0.10962 18 1PX -0.13415 0.09448 -0.22510 -0.03826 -0.24275 19 1PY 0.01748 0.04456 -0.01649 0.17714 0.00786 20 1PZ -0.01978 0.02020 -0.03305 0.01074 -0.05329 21 6 C 1S -0.30395 0.20405 -0.19989 -0.18958 -0.19939 22 1PX 0.04543 0.12796 0.01362 -0.14635 -0.07445 23 1PY -0.14226 -0.12138 -0.18579 0.18245 -0.14807 24 1PZ -0.00549 0.00977 -0.01321 -0.00669 -0.03108 25 7 H 1S 0.07444 0.17056 0.15002 -0.04169 0.18230 26 8 H 1S 0.15436 -0.00736 -0.02922 0.25346 -0.07626 27 9 C 1S -0.26761 0.31441 -0.13767 0.06769 0.23353 28 1PX 0.10362 -0.08409 -0.19902 -0.10282 -0.03270 29 1PY -0.01933 -0.06455 0.11161 -0.13226 -0.14136 30 1PZ 0.02040 -0.02009 0.01179 -0.01814 -0.11081 31 10 C 1S 0.26724 0.36153 0.00286 0.05394 -0.19463 32 1PX -0.02468 0.00764 0.20670 0.02033 0.03695 33 1PY 0.02920 0.09681 -0.06650 0.12562 -0.10097 34 1PZ -0.01279 0.00908 0.09355 0.02364 -0.12234 35 11 H 1S -0.13636 -0.03096 -0.07230 0.25043 0.03925 36 12 H 1S -0.14866 0.12897 -0.12957 -0.11679 -0.17517 37 13 S 1S -0.23112 0.01715 0.36662 0.12661 -0.26999 38 1PX -0.10939 0.07922 0.05871 -0.00421 0.01585 39 1PY 0.00999 -0.18427 0.05599 -0.02314 -0.07833 40 1PZ 0.17815 -0.00186 -0.13372 -0.03991 -0.01467 41 1D 0 0.03624 -0.00858 -0.02632 -0.00560 0.00675 42 1D+1 0.01157 -0.00263 -0.00681 -0.00200 -0.00784 43 1D-1 0.01083 0.02524 -0.01419 -0.00082 -0.00018 44 1D+2 0.00790 0.02106 -0.01238 -0.00873 0.00270 45 1D-2 0.01016 -0.02358 0.00515 -0.00659 -0.01474 46 14 O 1S -0.05568 -0.26160 -0.17264 0.02038 0.22707 47 1PX 0.13415 0.17680 -0.12975 -0.05776 -0.00496 48 1PY 0.18881 0.14537 -0.27959 -0.01303 0.07407 49 1PZ 0.02184 0.01937 0.03755 0.00462 -0.16487 50 15 O 1S 0.29070 -0.06047 -0.34086 -0.09746 0.30246 51 1PX -0.02054 0.02327 0.01834 -0.00438 -0.00856 52 1PY 0.00571 -0.03953 0.01441 -0.01008 -0.03457 53 1PZ -0.00463 0.00240 -0.09484 -0.03718 0.17966 54 16 H 1S -0.13193 0.16040 -0.07205 0.05886 0.19162 55 17 H 1S -0.10371 0.16863 -0.11287 0.09997 0.15513 56 18 H 1S 0.11734 0.17854 0.01148 0.06189 -0.18262 57 19 H 1S 0.12794 0.19476 -0.03869 0.07556 -0.08693 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 1 1 C 1S -0.03273 -0.00295 0.07366 0.14174 -0.09296 2 1PX -0.24330 0.02479 -0.11972 0.30302 0.07661 3 1PY 0.12541 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1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04548 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.85440 26 8 H 1S 0.84793 27 9 C 1S 1.13369 28 1PX 1.11262 29 1PY 1.16921 30 1PZ 1.19144 31 10 C 1S 1.09746 32 1PX 0.82940 33 1PY 0.99123 34 1PZ 1.10133 35 11 H 1S 0.85236 36 12 H 1S 0.85082 37 13 S 1S 1.83091 38 1PX 1.04357 39 1PY 0.76785 40 1PZ 0.78736 41 1D 0 0.08238 42 1D+1 0.10892 43 1D-1 0.10133 44 1D+2 0.02250 45 1D-2 0.03926 46 14 O 1S 1.86812 47 1PX 1.47873 48 1PY 1.52045 49 1PZ 1.70494 50 15 O 1S 1.88525 51 1PX 1.77374 52 1PY 1.70567 53 1PZ 1.32693 54 16 H 1S 0.80517 55 17 H 1S 0.80712 56 18 H 1S 0.85290 57 19 H 1S 0.84478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201232 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896935 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092853 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142138 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158020 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847928 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.606970 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019430 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852361 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850818 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 S 4.784083 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.572242 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.691597 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.805167 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.807117 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852897 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.844777 Mulliken charges: 1 1 C -0.119035 2 C -0.201232 3 C 0.103065 4 C -0.092853 5 C -0.142138 6 C -0.158020 7 H 0.145599 8 H 0.152072 9 C -0.606970 10 C -0.019430 11 H 0.147639 12 H 0.149182 13 S 1.215917 14 O -0.572242 15 O -0.691597 16 H 0.194833 17 H 0.192883 18 H 0.147103 19 H 0.155223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026564 2 C -0.049161 3 C 0.103065 4 C -0.092853 5 C 0.005502 6 C -0.008838 9 C -0.219254 10 C 0.282896 13 S 1.215917 14 O -0.572242 15 O -0.691597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4434 Y= -0.9232 Z= -2.6667 Tot= 3.1697 N-N= 3.431211038376D+02 E-N=-6.145728181799D+02 KE=-3.440780635712D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164594 -0.938717 2 O -1.103581 -1.088999 3 O -1.065836 -0.917330 4 O -1.003183 -0.996261 5 O -0.980803 -0.942772 6 O -0.920407 -0.884440 7 O -0.861084 -0.837749 8 O -0.810165 -0.726934 9 O -0.785181 -0.775389 10 O -0.706028 -0.673633 11 O -0.649442 -0.581837 12 O -0.616404 -0.549623 13 O -0.590198 -0.545415 14 O -0.587718 -0.554701 15 O -0.572371 -0.572010 16 O -0.545478 -0.494932 17 O -0.535337 -0.463281 18 O -0.526533 -0.505369 19 O -0.515150 -0.451739 20 O -0.487803 -0.437015 21 O -0.474611 -0.430482 22 O -0.468027 -0.415064 23 O -0.450897 -0.407643 24 O -0.445699 -0.378299 25 O -0.409662 -0.292052 26 O -0.396680 -0.290056 27 O -0.359022 -0.392927 28 O -0.348018 -0.387024 29 O -0.328887 -0.272212 30 V 0.004048 -0.286036 31 V 0.005494 -0.279950 32 V 0.010271 -0.112227 33 V 0.026760 -0.144409 34 V 0.049455 -0.127060 35 V 0.090076 -0.244024 36 V 0.111614 -0.130444 37 V 0.123301 -0.211525 38 V 0.137214 -0.203383 39 V 0.161658 -0.226157 40 V 0.170550 -0.208475 41 V 0.174433 -0.172417 42 V 0.178257 -0.223030 43 V 0.180085 -0.226377 44 V 0.185541 -0.201726 45 V 0.192960 -0.249415 46 V 0.200422 -0.249345 47 V 0.202215 -0.237103 48 V 0.206769 -0.196509 49 V 0.209259 -0.238039 50 V 0.210867 -0.180511 51 V 0.216950 -0.144612 52 V 0.220320 -0.229989 53 V 0.222539 -0.228570 54 V 0.226300 -0.190816 55 V 0.228755 -0.122971 56 V 0.233993 -0.106279 57 V 0.266767 -0.032231 Total kinetic energy from orbitals=-3.440780635712D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C8H8O2S1|JJR115|23-Feb-20 18|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Site B ENDO product optimisation pm6 ex 3 jjr115||0,1|C,-5. 3135496401,-1.0461701548,0.0029420369|C,-3.9205764443,-1.0436246502,-0 .0257331648|C,-3.2000246203,0.166493355,0.0127133341|C,-3.9029521725,1 .3808038594,0.0809295941|C,-5.3090213219,1.3673483529,0.1075462281|C,- 6.0124648621,0.1649910224,0.0710525894|H,-5.8582275002,-1.9883768354,- 0.0295504443|H,-3.3826817495,-1.9886809805,-0.0814004301|C,-1.71150257 24,0.0913801565,0.0045507067|C,-3.2395963937,2.7319520686,0.0914832632 |H,-5.8566109464,2.3084205099,0.155220219|H,-7.1005060093,0.1670814138 ,0.0928694175|S,-0.9041122089,1.6207010543,-0.5721624654|O,-1.83270087 73,2.703277889,0.3293167365|O,-1.2090725871,1.7718815128,-1.9960348464 |H,-1.3428293647,-0.1123786609,1.0310520348|H,-1.3607752652,-0.7519267 229,-0.6229941608|H,-3.4115738131,3.2579293692,-0.8729607747|H,-3.6059 749609,3.3656186811,0.9273769664||Version=EM64W-G09RevD.01|State=1-A|H F=-0.0780083|RMSD=6.748e-009|RMSF=2.625e-006|Dipole=-0.1373917,-0.6321 544,1.0661518|PG=C01 [X(C8H8O2S1)]||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:43:48 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.chk" ------------------------------------------------ Site B ENDO product optimisation pm6 ex 3 jjr115 ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.3135496401,-1.0461701548,0.0029420369 C,0,-3.9205764443,-1.0436246502,-0.0257331648 C,0,-3.2000246203,0.166493355,0.0127133341 C,0,-3.9029521725,1.3808038594,0.0809295941 C,0,-5.3090213219,1.3673483529,0.1075462281 C,0,-6.0124648621,0.1649910224,0.0710525894 H,0,-5.8582275002,-1.9883768354,-0.0295504443 H,0,-3.3826817495,-1.9886809805,-0.0814004301 C,0,-1.7115025724,0.0913801565,0.0045507067 C,0,-3.2395963937,2.7319520686,0.0914832632 H,0,-5.8566109464,2.3084205099,0.155220219 H,0,-7.1005060093,0.1670814138,0.0928694175 S,0,-0.9041122089,1.6207010543,-0.5721624654 O,0,-1.8327008773,2.703277889,0.3293167365 O,0,-1.2090725871,1.7718815128,-1.9960348464 H,0,-1.3428293647,-0.1123786609,1.0310520348 H,0,-1.3607752652,-0.7519267229,-0.6229941608 H,0,-3.4115738131,3.2579293692,-0.8729607747 H,0,-3.6059749609,3.3656186811,0.9273769664 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.823 calculate D2E/DX2 analytically ! ! R14 R(9,16) 1.1096 calculate D2E/DX2 analytically ! ! R15 R(9,17) 1.1081 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.4271 calculate D2E/DX2 analytically ! ! R17 R(10,18) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(10,19) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9031 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0738 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0229 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8184 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.5624 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.619 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2009 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.861 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 122.9278 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5334 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 123.763 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 116.683 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8272 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.6635 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7166 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.1163 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1669 calculate D2E/DX2 analytically ! ! A19 A(3,9,13) 113.6894 calculate D2E/DX2 analytically ! ! A20 A(3,9,16) 109.6351 calculate D2E/DX2 analytically ! ! A21 A(3,9,17) 110.9496 calculate D2E/DX2 analytically ! ! A22 A(13,9,16) 107.4316 calculate D2E/DX2 analytically ! ! A23 A(13,9,17) 108.6077 calculate D2E/DX2 analytically ! ! A24 A(16,9,17) 106.2001 calculate D2E/DX2 analytically ! ! A25 A(4,10,14) 114.6817 calculate D2E/DX2 analytically ! ! A26 A(4,10,18) 110.5096 calculate D2E/DX2 analytically ! ! A27 A(4,10,19) 111.8322 calculate D2E/DX2 analytically ! ! A28 A(14,10,18) 107.8497 calculate D2E/DX2 analytically ! ! A29 A(14,10,19) 102.1901 calculate D2E/DX2 analytically ! ! A30 A(18,10,19) 109.3758 calculate D2E/DX2 analytically ! ! A31 A(9,13,14) 97.2088 calculate D2E/DX2 analytically ! ! A32 A(9,13,15) 107.5813 calculate D2E/DX2 analytically ! ! A33 A(14,13,15) 109.8002 calculate D2E/DX2 analytically ! ! A34 A(10,14,13) 117.8003 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0134 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.8383 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.8652 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0402 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1062 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9537 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7724 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0751 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0078 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 178.8746 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8327 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -1.3005 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0941 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -178.3851 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -178.9005 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) 2.8085 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,13) 158.0014 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,16) -81.7427 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,17) 35.2436 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,13) -23.1771 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,16) 97.0788 calculate D2E/DX2 analytically ! ! D22 D(4,3,9,17) -145.9349 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1893 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) -179.6829 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) 178.5992 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) -1.273 calculate D2E/DX2 analytically ! ! D27 D(3,4,10,14) -13.4605 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,18) 108.6857 calculate D2E/DX2 analytically ! ! D29 D(3,4,10,19) -129.211 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,14) 168.2036 calculate D2E/DX2 analytically ! ! D31 D(5,4,10,18) -69.6501 calculate D2E/DX2 analytically ! ! D32 D(5,4,10,19) 52.4531 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1951 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.9574 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.6773 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1702 calculate D2E/DX2 analytically ! ! D37 D(3,9,13,14) 45.6288 calculate D2E/DX2 analytically ! ! D38 D(3,9,13,15) -67.8399 calculate D2E/DX2 analytically ! ! D39 D(16,9,13,14) -75.8628 calculate D2E/DX2 analytically ! ! D40 D(16,9,13,15) 170.6685 calculate D2E/DX2 analytically ! ! D41 D(17,9,13,14) 169.664 calculate D2E/DX2 analytically ! ! D42 D(17,9,13,15) 56.1953 calculate D2E/DX2 analytically ! ! D43 D(4,10,14,13) 48.5664 calculate D2E/DX2 analytically ! ! D44 D(18,10,14,13) -75.0123 calculate D2E/DX2 analytically ! ! D45 D(19,10,14,13) 169.7646 calculate D2E/DX2 analytically ! ! D46 D(9,13,14,10) -60.9928 calculate D2E/DX2 analytically ! ! D47 D(15,13,14,10) 50.6694 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.313550 -1.046170 0.002942 2 6 0 -3.920576 -1.043625 -0.025733 3 6 0 -3.200025 0.166493 0.012713 4 6 0 -3.902952 1.380804 0.080930 5 6 0 -5.309021 1.367348 0.107546 6 6 0 -6.012465 0.164991 0.071053 7 1 0 -5.858228 -1.988377 -0.029550 8 1 0 -3.382682 -1.988681 -0.081400 9 6 0 -1.711503 0.091380 0.004551 10 6 0 -3.239596 2.731952 0.091483 11 1 0 -5.856611 2.308421 0.155220 12 1 0 -7.100506 0.167081 0.092869 13 16 0 -0.904112 1.620701 -0.572162 14 8 0 -1.832701 2.703278 0.329317 15 8 0 -1.209073 1.771882 -1.996035 16 1 0 -1.342829 -0.112379 1.031052 17 1 0 -1.360775 -0.751927 -0.622994 18 1 0 -3.411574 3.257929 -0.872961 19 1 0 -3.605975 3.365619 0.927377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393271 0.000000 3 C 2.436727 1.408921 0.000000 4 C 2.808215 2.426838 1.404746 0.000000 5 C 2.415789 2.785379 2.428768 1.406385 0.000000 6 C 1.400012 2.417874 2.813046 2.434819 1.393495 7 H 1.088799 2.155705 3.422177 3.897010 3.403133 8 H 2.150277 1.088835 2.164947 3.413277 3.874199 9 C 3.777402 2.483779 1.490438 2.543796 3.818487 10 C 4.310839 3.838288 2.566973 1.505242 2.478895 11 H 3.401674 3.875201 3.415496 2.163972 1.089837 12 H 2.161777 3.404677 3.901305 3.420178 2.156449 13 S 5.185179 4.061560 2.779930 3.078493 4.464237 14 O 5.126518 4.304017 2.899153 2.469124 3.730777 15 O 5.365077 4.377376 3.252112 3.423990 4.625827 16 H 4.206613 2.937481 2.136342 3.112323 4.332797 17 H 4.012829 2.644691 2.151850 3.392154 4.540227 18 H 4.786438 4.413643 3.222755 2.162166 2.852367 19 H 4.820194 4.522037 3.351986 2.178109 2.750559 6 7 8 9 10 6 C 0.000000 7 H 2.161227 0.000000 8 H 3.402544 2.476089 0.000000 9 C 4.302106 4.639168 2.669622 0.000000 10 C 3.778691 5.399387 4.725964 3.052089 0.000000 11 H 2.150736 4.300769 4.964010 4.703179 2.651831 12 H 1.088262 2.490832 4.301151 5.390259 4.635212 13 S 5.350522 6.153302 4.405882 1.822992 2.670167 14 O 4.896941 6.192356 4.958388 2.634800 1.427145 15 O 5.470606 6.294541 4.746813 2.660613 3.066349 16 H 4.775356 5.003306 2.986479 1.109569 3.545523 17 H 4.791728 4.701921 2.431253 1.108147 4.022171 18 H 4.149947 5.849888 5.306065 3.699635 1.111927 19 H 4.094936 5.886733 5.453074 3.893748 1.111074 11 12 13 14 15 11 H 0.000000 12 H 2.477195 0.000000 13 S 5.052652 6.399264 0.000000 14 O 4.046983 5.851322 1.687280 0.000000 15 O 5.149309 6.453518 1.463991 2.581409 0.000000 16 H 5.196304 5.840302 2.401319 2.942844 3.568134 17 H 5.493986 5.856752 2.416710 3.614976 2.877127 18 H 2.817256 4.908604 3.009711 2.060570 2.884553 19 H 2.603701 4.810280 3.548721 1.985163 4.102618 16 17 18 19 16 H 0.000000 17 H 1.773475 0.000000 18 H 4.389071 4.510788 0.000000 19 H 4.150788 4.939509 1.814002 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 2.958152 -0.860414 0.128988 2 6 0 1.718959 -1.443681 -0.126752 3 6 0 0.559152 -0.652387 -0.244054 4 6 0 0.662787 0.741114 -0.100093 5 6 0 1.918007 1.319767 0.159723 6 6 0 3.059591 0.528569 0.272060 7 1 0 3.846300 -1.483700 0.219488 8 1 0 1.646012 -2.524723 -0.234404 9 6 0 -0.727493 -1.342464 -0.543627 10 6 0 -0.512354 1.679101 -0.170650 11 1 0 2.000000 2.400174 0.276943 12 1 0 4.025643 0.987738 0.472611 13 16 0 -2.201801 -0.385660 -0.059640 14 8 0 -1.707645 1.098770 -0.691455 15 8 0 -2.225363 -0.319105 1.402648 16 1 0 -0.800948 -1.537694 -1.633413 17 1 0 -0.770524 -2.332917 -0.048513 18 1 0 -0.743717 2.090165 0.836265 19 1 0 -0.330699 2.516567 -0.877853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488934 0.7369054 0.6155753 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.590097330918 -1.625946565440 0.243752540198 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.248362252479 -2.728162278273 -0.239527308940 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.056644511265 -1.232832938159 -0.461195292732 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.252486408993 1.400502773168 -0.189149102978 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.624507815003 2.493997714774 0.301833261238 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.781789330762 0.998850795945 0.514118425504 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 7.268453764963 -2.803787460839 0.414772312604 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.110511127638 -4.771034635994 -0.442960030801 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 C9 Shell 9 SP 6 bf 27 - 30 -1.374763285147 -2.536888402818 -1.027306755357 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 C10 Shell 10 SP 6 bf 31 - 34 -0.968208478731 3.173040595100 -0.322481340311 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 H11 Shell 11 S 6 bf 35 - 35 3.779451529983 4.535672316761 0.523346605176 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 7.607363527139 1.866554129218 0.893105842159 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 S13 Shell 13 SPD 6 bf 37 - 45 -4.160800507621 -0.728791594494 -0.112702326797 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 O14 Shell 14 SP 6 bf 46 - 49 -3.226980707230 2.076374802681 -1.306661104960 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 O15 Shell 15 SP 6 bf 50 - 53 -4.205327218400 -0.603021648672 2.650620241443 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 H16 Shell 16 S 6 bf 54 - 54 -1.513571591656 -2.905821095241 -3.086702510146 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 -1.456079882159 -4.408574762774 -0.091675917733 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.405421923930 3.949838529584 1.580312627108 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -0.624930338247 4.755623093344 -1.658901351207 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1211038376 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO product optimisation pm6 ex 3 jjr115.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) = -0.780082703037E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11161 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22875 0.23399 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06584 -1.00318 -0.98080 1 1 C 1S 0.02549 0.32914 -0.16876 -0.08300 0.39494 2 1PX -0.01644 -0.10607 0.03765 -0.05667 -0.02485 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01217 4 1PZ -0.00192 -0.01120 0.00360 -0.01928 -0.00332 5 2 C 1S 0.05637 0.33988 -0.14658 0.22395 0.23065 6 1PX -0.02783 0.00078 -0.02545 -0.14496 0.14621 7 1PY 0.02135 0.12817 -0.03651 -0.00813 0.01163 8 1PZ -0.00120 0.01065 -0.00838 -0.02597 0.02452 9 3 C 1S 0.15949 0.36005 -0.04329 0.37761 -0.14114 10 1PX -0.05297 0.10717 -0.06752 -0.08010 0.09555 11 1PY 0.01737 0.05705 0.05007 -0.14387 -0.13097 12 1PZ 0.00121 0.01813 -0.01157 -0.03330 0.00315 13 4 C 1S 0.13477 0.37699 0.08384 -0.08708 -0.40042 14 1PX -0.04686 0.08872 -0.12518 -0.08310 0.03697 15 1PY -0.02768 -0.06022 0.06366 -0.18459 -0.07268 16 1PZ -0.00420 0.00773 -0.01762 -0.03347 -0.00507 17 5 C 1S 0.04278 0.35052 -0.06850 -0.31489 -0.17515 18 1PX -0.02222 -0.02265 -0.05804 -0.03073 0.18250 19 1PY -0.01752 -0.12442 0.04708 0.02036 -0.03978 20 1PZ -0.00426 -0.01578 -0.00582 -0.00341 0.02524 21 6 C 1S 0.02332 0.33002 -0.15139 -0.27943 0.21818 22 1PX -0.01519 -0.11705 0.02940 0.05482 0.04725 23 1PY -0.00478 -0.05079 0.03495 -0.03732 -0.14177 24 1PZ -0.00272 -0.02392 0.00789 0.00546 -0.00560 25 7 H 1S 0.00508 0.09403 -0.05572 -0.03070 0.16652 26 8 H 1S 0.01986 0.09967 -0.04914 0.11596 0.09271 27 9 C 1S 0.22074 0.08679 -0.01499 0.45337 -0.10457 28 1PX -0.04334 0.08733 0.00319 0.09114 -0.03331 29 1PY 0.07359 0.02219 0.02649 0.01805 -0.02466 30 1PZ 0.04483 -0.00090 -0.02277 0.00235 -0.01044 31 10 C 1S 0.15978 0.14895 0.36707 -0.17339 -0.25618 32 1PX -0.05354 0.05720 -0.13874 -0.00996 -0.20523 33 1PY -0.07904 -0.04148 -0.08325 -0.02404 -0.00147 34 1PZ -0.00715 -0.00313 -0.06323 -0.00164 -0.04563 35 11 H 1S 0.01292 0.10546 -0.00933 -0.13637 -0.09344 36 12 H 1S 0.00438 0.09409 -0.04934 -0.11147 0.08985 37 13 S 1S 0.57490 -0.13887 -0.09914 0.05085 0.06384 38 1PX 0.13582 0.02084 0.06352 0.10846 -0.00646 39 1PY 0.07367 -0.00675 0.12813 -0.07534 0.11863 40 1PZ 0.20566 -0.10462 -0.20834 -0.14424 -0.06385 41 1D 0 0.05185 -0.02764 -0.05177 -0.03489 -0.00943 42 1D+1 -0.01471 0.00182 -0.00188 -0.00672 -0.00253 43 1D-1 -0.00299 0.00013 -0.01003 -0.00016 -0.01585 44 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 45 1D-2 0.00050 0.00047 0.01510 -0.01483 0.01173 46 14 O 1S 0.31771 0.03108 0.63198 -0.07073 0.41984 47 1PX 0.04865 0.05271 0.17327 -0.04224 -0.06533 48 1PY -0.10246 0.02505 0.02510 -0.06975 -0.07062 49 1PZ 0.11085 -0.00210 0.09456 -0.03233 0.02647 50 15 O 1S 0.47691 -0.21007 -0.35816 -0.24800 -0.06459 51 1PX 0.03153 0.00182 0.00813 0.01972 -0.00555 52 1PY -0.00257 0.00492 0.03218 -0.01376 0.02038 53 1PZ -0.27574 0.09664 0.13306 0.05797 0.00459 54 16 H 1S 0.07417 0.03835 0.00243 0.19828 -0.03806 55 17 H 1S 0.08059 0.03205 -0.02511 0.19624 -0.03724 56 18 H 1S 0.06370 0.05322 0.13146 -0.08097 -0.11105 57 19 H 1S 0.04352 0.05950 0.13819 -0.08631 -0.11714 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 1 1 C 1S 0.15429 0.27743 0.24153 -0.07830 0.20995 2 1PX -0.10784 0.12866 0.00820 -0.17043 0.08503 3 1PY -0.17452 0.04812 -0.11566 -0.22936 -0.11944 4 1PZ -0.03353 0.02523 -0.00830 -0.04831 -0.00195 5 2 C 1S 0.35179 -0.09067 -0.01121 0.33027 -0.15382 6 1PX 0.04403 0.14606 0.23188 0.05520 0.21927 7 1PY 0.00383 -0.06534 0.01934 -0.17904 -0.00435 8 1PZ 0.00778 0.01799 0.04311 -0.00649 0.02356 9 3 C 1S 0.09516 -0.20256 -0.15166 -0.24697 -0.13560 10 1PX 0.15673 -0.17951 0.01729 0.10857 -0.12449 11 1PY -0.02404 -0.10236 0.20917 -0.26028 0.11077 12 1PZ 0.02598 -0.03982 0.03572 -0.00274 -0.04648 13 4 C 1S 0.03931 -0.16139 0.23351 -0.15099 0.17305 14 1PX -0.12423 -0.18607 -0.04465 0.16049 0.14675 15 1PY -0.01199 0.16722 0.06163 0.30385 0.07639 16 1PZ -0.02026 -0.01270 0.01568 0.05687 -0.00955 17 5 C 1S -0.30935 -0.14311 -0.11101 0.32576 0.10962 18 1PX -0.13415 0.09448 -0.22510 -0.03826 -0.24275 19 1PY 0.01748 0.04456 -0.01649 0.17714 0.00786 20 1PZ -0.01978 0.02020 -0.03305 0.01074 -0.05329 21 6 C 1S -0.30395 0.20405 -0.19989 -0.18958 -0.19939 22 1PX 0.04543 0.12796 0.01362 -0.14635 -0.07445 23 1PY -0.14226 -0.12138 -0.18579 0.18245 -0.14807 24 1PZ -0.00549 0.00977 -0.01321 -0.00669 -0.03108 25 7 H 1S 0.07444 0.17056 0.15002 -0.04169 0.18230 26 8 H 1S 0.15436 -0.00736 -0.02922 0.25346 -0.07626 27 9 C 1S -0.26761 0.31441 -0.13767 0.06769 0.23353 28 1PX 0.10362 -0.08409 -0.19902 -0.10282 -0.03270 29 1PY -0.01933 -0.06455 0.11161 -0.13226 -0.14136 30 1PZ 0.02040 -0.02009 0.01179 -0.01814 -0.11081 31 10 C 1S 0.26724 0.36153 0.00286 0.05394 -0.19463 32 1PX -0.02468 0.00764 0.20670 0.02033 0.03695 33 1PY 0.02920 0.09681 -0.06650 0.12562 -0.10097 34 1PZ -0.01279 0.00908 0.09355 0.02364 -0.12234 35 11 H 1S -0.13636 -0.03096 -0.07230 0.25043 0.03925 36 12 H 1S -0.14866 0.12897 -0.12957 -0.11679 -0.17517 37 13 S 1S -0.23112 0.01715 0.36662 0.12661 -0.26999 38 1PX -0.10939 0.07922 0.05871 -0.00421 0.01585 39 1PY 0.00999 -0.18427 0.05599 -0.02314 -0.07833 40 1PZ 0.17815 -0.00186 -0.13372 -0.03991 -0.01467 41 1D 0 0.03624 -0.00858 -0.02632 -0.00560 0.00675 42 1D+1 0.01157 -0.00263 -0.00681 -0.00200 -0.00784 43 1D-1 0.01083 0.02524 -0.01419 -0.00082 -0.00018 44 1D+2 0.00790 0.02106 -0.01238 -0.00873 0.00270 45 1D-2 0.01016 -0.02358 0.00515 -0.00659 -0.01474 46 14 O 1S -0.05568 -0.26160 -0.17264 0.02038 0.22707 47 1PX 0.13415 0.17680 -0.12975 -0.05776 -0.00496 48 1PY 0.18881 0.14537 -0.27959 -0.01303 0.07407 49 1PZ 0.02184 0.01937 0.03755 0.00462 -0.16487 50 15 O 1S 0.29070 -0.06047 -0.34086 -0.09746 0.30246 51 1PX -0.02054 0.02327 0.01834 -0.00438 -0.00856 52 1PY 0.00571 -0.03953 0.01441 -0.01008 -0.03457 53 1PZ -0.00463 0.00240 -0.09484 -0.03718 0.17966 54 16 H 1S -0.13193 0.16040 -0.07205 0.05886 0.19162 55 17 H 1S -0.10371 0.16863 -0.11287 0.09997 0.15513 56 18 H 1S 0.11734 0.17854 0.01148 0.06189 -0.18262 57 19 H 1S 0.12794 0.19476 -0.03869 0.07556 -0.08693 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 1 1 C 1S -0.03273 -0.00295 0.07366 0.14174 -0.09296 2 1PX -0.24330 0.02479 -0.11972 0.30302 0.07661 3 1PY 0.12541 -0.26024 -0.12044 -0.07679 0.06917 4 1PZ -0.02825 -0.02174 0.00219 0.06594 0.08578 5 2 C 1S -0.03039 0.06280 -0.06206 -0.15456 0.05207 6 1PX 0.06115 0.15243 0.19269 -0.13840 -0.11587 7 1PY 0.23949 -0.17705 0.07140 0.09984 -0.23134 8 1PZ 0.03570 0.01025 0.08628 0.03125 0.07371 9 3 C 1S -0.07658 0.01902 0.00044 0.19549 -0.12548 10 1PX 0.18174 -0.12667 -0.15676 -0.07462 0.06234 11 1PY 0.09916 0.17466 0.06674 -0.10949 -0.01091 12 1PZ 0.04985 0.00051 0.07454 0.06757 0.22033 13 4 C 1S -0.06727 0.03189 -0.10495 -0.08033 0.18442 14 1PX 0.19625 -0.14084 -0.04781 0.17806 0.02001 15 1PY -0.12922 -0.14328 -0.14384 -0.05276 0.08506 16 1PZ -0.01037 -0.09710 0.15909 0.07081 0.18045 17 5 C 1S -0.01013 0.07906 0.10507 0.12608 -0.06165 18 1PX 0.00887 0.17094 0.15483 -0.14209 -0.17806 19 1PY -0.24563 0.15305 0.00200 0.21850 -0.17674 20 1PZ -0.03409 0.01510 0.11387 0.02149 0.04551 21 6 C 1S -0.05379 -0.01534 -0.08210 -0.14436 0.08693 22 1PX -0.27350 0.05001 -0.25881 0.05890 0.13654 23 1PY -0.09291 0.24803 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0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85082 37 13 S 1S 0.00000 1.83091 38 1PX 0.00000 0.00000 1.04357 39 1PY 0.00000 0.00000 0.00000 0.76785 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.78736 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.08238 42 1D+1 0.00000 0.10892 43 1D-1 0.00000 0.00000 0.10133 44 1D+2 0.00000 0.00000 0.00000 0.02250 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.03926 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 O 1S 1.86812 47 1PX 0.00000 1.47873 48 1PY 0.00000 0.00000 1.52045 49 1PZ 0.00000 0.00000 0.00000 1.70494 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.88525 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.77374 52 1PY 0.00000 1.70567 53 1PZ 0.00000 0.00000 1.32693 54 16 H 1S 0.00000 0.00000 0.00000 0.80517 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.80712 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85290 57 19 H 1S 0.00000 0.84478 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98327 7 1PY 1.07184 8 1PZ 1.03693 9 3 C 1S 1.07825 10 1PX 0.91970 11 1PY 0.93783 12 1PZ 0.96115 13 4 C 1S 1.10259 14 1PX 0.97857 15 1PY 0.98098 16 1PZ 1.03072 17 5 C 1S 1.10518 18 1PX 0.97015 19 1PY 1.06470 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04548 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.85440 26 8 H 1S 0.84793 27 9 C 1S 1.13369 28 1PX 1.11262 29 1PY 1.16921 30 1PZ 1.19144 31 10 C 1S 1.09746 32 1PX 0.82940 33 1PY 0.99123 34 1PZ 1.10133 35 11 H 1S 0.85236 36 12 H 1S 0.85082 37 13 S 1S 1.83091 38 1PX 1.04357 39 1PY 0.76785 40 1PZ 0.78736 41 1D 0 0.08238 42 1D+1 0.10892 43 1D-1 0.10133 44 1D+2 0.02250 45 1D-2 0.03926 46 14 O 1S 1.86812 47 1PX 1.47873 48 1PY 1.52045 49 1PZ 1.70494 50 15 O 1S 1.88525 51 1PX 1.77374 52 1PY 1.70567 53 1PZ 1.32693 54 16 H 1S 0.80517 55 17 H 1S 0.80712 56 18 H 1S 0.85290 57 19 H 1S 0.84478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201232 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896935 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092853 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142138 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158021 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847928 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.606970 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019430 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852361 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850818 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 S 4.784083 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.572242 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.691597 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.805167 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.807117 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852897 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.844777 Mulliken charges: 1 1 C -0.119035 2 C -0.201232 3 C 0.103065 4 C -0.092853 5 C -0.142138 6 C -0.158021 7 H 0.145599 8 H 0.152072 9 C -0.606970 10 C -0.019430 11 H 0.147639 12 H 0.149182 13 S 1.215917 14 O -0.572242 15 O -0.691597 16 H 0.194833 17 H 0.192883 18 H 0.147103 19 H 0.155223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026564 2 C -0.049161 3 C 0.103065 4 C -0.092853 5 C 0.005502 6 C -0.008838 9 C -0.219254 10 C 0.282896 13 S 1.215917 14 O -0.572242 15 O -0.691597 APT charges: 1 1 C -0.133466 2 C -0.242706 3 C 0.192392 4 C -0.109853 5 C -0.124387 6 C -0.241857 7 H 0.180705 8 H 0.178506 9 C -0.813812 10 C 0.083885 11 H 0.170477 12 H 0.188376 13 S 1.564365 14 O -0.781133 15 O -0.775215 16 H 0.200778 17 H 0.217856 18 H 0.113377 19 H 0.131722 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047239 2 C -0.064200 3 C 0.192392 4 C -0.109853 5 C 0.046091 6 C -0.053481 9 C -0.395178 10 C 0.328984 13 S 1.564365 14 O -0.781133 15 O -0.775215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4434 Y= -0.9232 Z= -2.6667 Tot= 3.1697 N-N= 3.431211038376D+02 E-N=-6.145728181767D+02 KE=-3.440780635688D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164594 -0.938717 2 O -1.103581 -1.088999 3 O -1.065836 -0.917330 4 O -1.003183 -0.996261 5 O -0.980803 -0.942772 6 O -0.920407 -0.884440 7 O -0.861084 -0.837749 8 O -0.810165 -0.726934 9 O -0.785181 -0.775389 10 O -0.706028 -0.673633 11 O -0.649442 -0.581837 12 O -0.616404 -0.549623 13 O -0.590198 -0.545415 14 O -0.587718 -0.554701 15 O -0.572371 -0.572010 16 O -0.545478 -0.494932 17 O -0.535337 -0.463281 18 O -0.526533 -0.505369 19 O -0.515150 -0.451739 20 O -0.487803 -0.437015 21 O -0.474611 -0.430482 22 O -0.468027 -0.415064 23 O -0.450897 -0.407643 24 O -0.445699 -0.378299 25 O -0.409662 -0.292052 26 O -0.396680 -0.290056 27 O -0.359022 -0.392927 28 O -0.348018 -0.387024 29 O -0.328887 -0.272212 30 V 0.004048 -0.286036 31 V 0.005494 -0.279950 32 V 0.010271 -0.112227 33 V 0.026760 -0.144409 34 V 0.049455 -0.127060 35 V 0.090076 -0.244024 36 V 0.111614 -0.130444 37 V 0.123301 -0.211525 38 V 0.137214 -0.203383 39 V 0.161658 -0.226157 40 V 0.170550 -0.208475 41 V 0.174433 -0.172417 42 V 0.178257 -0.223030 43 V 0.180085 -0.226377 44 V 0.185541 -0.201726 45 V 0.192960 -0.249415 46 V 0.200422 -0.249345 47 V 0.202215 -0.237103 48 V 0.206769 -0.196509 49 V 0.209259 -0.238039 50 V 0.210867 -0.180511 51 V 0.216950 -0.144612 52 V 0.220320 -0.229989 53 V 0.222539 -0.228570 54 V 0.226300 -0.190816 55 V 0.228755 -0.122971 56 V 0.233993 -0.106279 57 V 0.266767 -0.032231 Total kinetic energy from orbitals=-3.440780635688D+01 Exact polarizability: 119.850 -0.597 102.528 1.168 0.676 50.088 Approx polarizability: 87.927 0.839 93.852 2.986 0.607 44.289 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.0985 -0.5284 -0.1084 0.1943 1.0611 1.3817 Low frequencies --- 27.9048 97.2422 141.3281 Diagonal vibrational polarizability: 184.6917305 48.9117218 58.9872567 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.9047 97.2422 141.3281 Red. masses -- 4.1162 5.3630 2.9709 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7013 9.0776 11.3963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.12 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.09 -0.04 0.22 -0.05 -0.05 0.28 -0.05 -0.01 0.15 8 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.21 9 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 10 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 11 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 12 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 13 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 14 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 15 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 16 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 17 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 18 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 19 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 4 5 6 A A A Frequencies -- 225.4819 254.8630 294.3947 Red. masses -- 3.1021 3.3814 7.3340 Frc consts -- 0.0929 0.1294 0.3745 IR Inten -- 5.3588 3.3136 19.5971 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 0.02 0.01 -0.16 -0.06 0.01 0.01 -0.02 0.07 -0.02 7 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 8 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 9 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 10 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 11 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 12 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 13 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 14 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 15 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 16 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 17 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 18 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 19 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.08 -0.23 -0.21 7 8 9 A A A Frequencies -- 338.9681 393.0100 410.1021 Red. masses -- 5.8853 9.0060 2.4854 Frc consts -- 0.3984 0.8196 0.2463 IR Inten -- 20.3558 26.2982 12.1221 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 0.02 -0.19 0.04 0.02 -0.02 0.00 0.06 2 6 0.15 -0.05 0.01 -0.13 -0.05 0.00 0.02 0.00 -0.16 3 6 0.03 -0.22 -0.02 -0.09 -0.05 -0.13 -0.03 -0.03 0.18 4 6 -0.01 -0.21 -0.03 -0.12 -0.04 0.00 -0.05 -0.03 0.20 5 6 -0.11 -0.02 -0.02 -0.20 0.03 0.02 0.00 0.01 -0.15 6 6 -0.02 0.14 0.01 -0.20 0.05 -0.11 -0.03 0.00 0.03 7 1 0.16 0.24 0.04 -0.17 0.08 0.13 -0.02 0.00 0.12 8 1 0.32 -0.06 0.03 -0.10 -0.06 0.08 0.09 0.04 -0.55 9 6 -0.10 0.00 -0.05 0.02 -0.20 -0.10 0.00 0.00 0.00 10 6 0.07 -0.13 0.01 0.09 0.17 0.05 0.01 0.03 0.00 11 1 -0.28 -0.01 -0.05 -0.25 0.03 0.11 0.06 0.05 -0.54 12 1 -0.08 0.26 0.02 -0.18 0.07 -0.24 -0.03 0.01 0.05 13 16 -0.07 0.19 0.06 0.31 -0.01 0.07 0.01 0.00 -0.01 14 8 0.10 0.02 -0.16 0.25 0.01 0.01 0.02 0.00 0.00 15 8 -0.02 -0.16 0.08 -0.22 0.02 0.04 0.01 0.00 -0.01 16 1 -0.18 0.19 -0.08 -0.12 -0.14 -0.10 0.11 0.19 -0.05 17 1 -0.26 -0.04 -0.18 0.07 -0.24 -0.19 -0.06 -0.08 -0.18 18 1 0.04 -0.26 0.07 0.09 0.24 0.01 -0.05 0.26 -0.12 19 1 0.20 -0.02 0.18 0.16 0.14 0.03 0.12 -0.14 -0.17 10 11 12 A A A Frequencies -- 437.0464 454.8066 568.7211 Red. masses -- 6.2513 2.7006 6.2542 Frc consts -- 0.7035 0.3291 1.1918 IR Inten -- 21.7275 1.4301 1.5835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.13 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 8 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 9 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 10 6 0.21 -0.03 0.02 -0.06 -0.01 0.00 -0.08 0.16 0.02 11 1 -0.05 0.07 0.12 0.00 -0.06 0.23 0.06 -0.26 -0.17 12 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 13 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 14 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 15 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 16 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 17 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 18 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 19 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 13 14 15 A A A Frequencies -- 613.8885 639.2075 663.1802 Red. masses -- 6.2108 3.4203 5.8256 Frc consts -- 1.3790 0.8234 1.5096 IR Inten -- 36.0355 26.2230 68.2259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.12 0.01 -0.02 0.01 -0.08 0.02 0.00 0.06 2 6 -0.15 0.04 -0.05 -0.03 -0.01 0.08 -0.02 0.10 -0.06 3 6 -0.14 -0.03 0.09 0.03 0.03 -0.19 -0.08 0.00 0.19 4 6 0.17 -0.06 0.02 0.00 -0.02 0.22 -0.01 0.04 -0.19 5 6 0.18 0.07 0.07 0.05 0.05 -0.07 -0.02 -0.07 0.05 6 6 0.19 0.10 0.02 0.01 0.00 0.08 0.05 -0.02 -0.05 7 1 -0.28 -0.02 -0.01 0.00 0.01 -0.22 -0.05 -0.09 0.12 8 1 -0.02 0.05 -0.24 -0.09 -0.04 0.36 0.01 0.12 -0.34 9 6 -0.08 -0.08 -0.01 0.03 0.00 -0.10 -0.01 -0.03 0.02 10 6 0.03 -0.24 -0.07 -0.06 -0.12 0.04 -0.08 -0.08 -0.03 11 1 0.07 0.08 0.04 0.10 0.07 -0.39 -0.05 -0.09 0.32 12 1 0.30 -0.09 -0.10 0.02 -0.06 0.20 0.04 0.04 -0.13 13 16 0.13 -0.02 0.02 0.05 0.10 -0.01 0.09 0.18 -0.05 14 8 -0.21 0.17 -0.10 -0.07 -0.14 0.04 -0.03 -0.32 0.17 15 8 -0.05 -0.02 0.02 -0.02 0.01 0.00 0.00 0.01 -0.05 16 1 -0.05 -0.06 -0.02 -0.11 -0.34 0.00 0.12 0.21 -0.04 17 1 -0.12 -0.12 -0.07 0.06 0.15 0.23 -0.17 -0.10 -0.20 18 1 0.03 -0.48 0.05 -0.19 0.14 -0.10 -0.03 -0.23 0.06 19 1 0.13 -0.07 0.18 0.00 -0.32 -0.19 -0.46 -0.01 -0.02 16 17 18 A A A Frequencies -- 746.9160 792.7555 828.0909 Red. masses -- 4.9311 1.2671 4.6027 Frc consts -- 1.6208 0.4692 1.8596 IR Inten -- 22.7659 47.8183 13.0660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 8 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 9 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 10 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 11 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 12 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 13 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 14 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 15 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 16 1 -0.31 0.39 0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 17 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 18 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 19 20 21 A A A Frequencies -- 854.8462 873.4734 897.5033 Red. masses -- 1.9676 2.7179 1.4065 Frc consts -- 0.8472 1.2217 0.6675 IR Inten -- 41.3138 16.6156 10.1536 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 2 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 4 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 6 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 7 1 0.10 0.01 -0.11 -0.16 -0.07 -0.05 -0.05 -0.02 0.43 8 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 9 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 10 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 11 1 0.15 0.12 -0.26 -0.11 -0.10 -0.31 0.09 0.05 -0.53 12 1 0.03 -0.03 -0.31 0.03 0.08 -0.26 0.03 0.02 -0.18 13 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 14 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 15 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 16 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.02 17 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 18 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 19 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 22 23 24 A A A Frequencies -- 943.8516 971.1631 984.4282 Red. masses -- 1.6089 1.7346 1.7162 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2883 8.7313 0.4708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 0.01 -0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 8 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 9 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 11 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 12 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 13 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 15 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 17 1 -0.15 0.04 0.05 0.01 -0.01 0.00 0.06 0.00 0.00 18 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 19 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 25 26 27 A A A Frequencies -- 1058.0045 1070.2329 1092.8676 Red. masses -- 2.3429 5.3107 1.7053 Frc consts -- 1.5452 3.5839 1.2000 IR Inten -- 94.9165 124.7562 40.0371 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 2 6 -0.08 0.04 0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 0.06 -0.07 -0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 0.05 0.05 0.03 0.12 0.16 0.02 -0.04 -0.05 0.00 5 6 -0.07 0.01 -0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 0.01 -0.08 -0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 -0.12 -0.14 -0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 8 1 0.13 0.04 -0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 9 6 0.00 -0.01 0.06 0.06 0.00 -0.04 -0.01 -0.01 0.03 10 6 0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 11 1 0.15 -0.01 -0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 12 1 -0.07 0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 13 16 0.00 -0.01 -0.09 -0.01 0.00 0.14 0.00 0.00 0.08 14 8 -0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 15 8 -0.01 0.01 0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 16 1 0.66 0.12 -0.05 -0.15 -0.10 0.02 0.71 0.06 -0.04 17 1 -0.58 -0.05 -0.08 -0.16 0.09 0.13 -0.59 0.01 -0.02 18 1 -0.03 -0.01 -0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 19 1 -0.06 0.01 -0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 28 29 30 A A A Frequencies -- 1114.5343 1151.5034 1155.3996 Red. masses -- 5.7750 1.2208 1.3540 Frc consts -- 4.2266 0.9537 1.0650 IR Inten -- 37.1347 4.8635 4.0854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 -0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 -0.01 -0.04 -0.01 -0.02 0.00 -0.01 4 6 0.10 -0.10 -0.04 0.01 -0.06 0.03 -0.03 -0.01 0.01 5 6 -0.01 0.00 0.01 -0.01 0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.05 -0.02 0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 -0.08 -0.05 -0.02 -0.18 -0.30 -0.06 0.17 0.40 0.06 8 1 0.24 0.07 0.05 0.03 0.03 0.02 0.48 0.02 0.08 9 6 0.09 0.05 0.00 0.04 0.01 0.00 0.00 0.01 0.01 10 6 0.33 0.26 0.15 0.00 0.04 0.03 -0.02 -0.02 0.00 11 1 0.07 -0.01 -0.03 -0.28 0.07 -0.01 0.39 -0.09 0.06 12 1 -0.07 -0.07 -0.02 0.08 -0.15 0.00 0.16 -0.52 -0.02 13 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.28 -0.18 -0.09 -0.01 0.00 -0.05 0.01 0.01 -0.01 15 8 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.05 0.05 0.01 -0.04 0.06 0.00 0.09 0.00 0.00 17 1 0.03 0.10 0.12 -0.01 0.05 0.07 0.02 0.00 -0.01 18 1 -0.26 0.10 0.00 0.59 0.07 0.14 0.19 0.01 0.04 19 1 0.61 0.10 0.18 -0.58 0.00 -0.17 -0.16 -0.01 -0.04 31 32 33 A A A Frequencies -- 1162.5005 1204.4243 1234.9981 Red. masses -- 1.3675 1.1580 1.1517 Frc consts -- 1.0889 0.9897 1.0350 IR Inten -- 22.1981 39.4059 44.0588 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 -0.01 -0.01 -0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 -0.03 0.00 -0.02 -0.06 0.01 -0.01 4 6 0.02 0.06 0.03 0.02 -0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 0.01 0.00 0.05 0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 0.26 0.38 0.08 -0.06 -0.12 -0.02 -0.14 -0.21 -0.04 8 1 -0.27 -0.03 -0.05 0.27 -0.04 0.02 0.35 -0.05 0.05 9 6 -0.03 -0.02 0.00 -0.07 0.07 0.04 -0.04 -0.04 -0.02 10 6 0.07 -0.01 0.04 -0.01 0.01 0.00 -0.02 -0.01 -0.01 11 1 0.26 -0.09 0.05 -0.05 0.01 -0.01 0.28 -0.01 0.04 12 1 -0.24 0.48 0.01 -0.07 0.15 0.00 -0.19 0.39 0.00 13 16 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.00 14 8 -0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.02 -0.05 0.00 0.40 -0.48 0.08 0.24 0.42 -0.12 17 1 -0.10 -0.04 -0.06 0.45 -0.22 -0.46 0.27 0.16 0.39 18 1 0.42 0.00 0.11 0.02 -0.01 0.01 0.04 0.08 -0.03 19 1 -0.29 -0.07 -0.13 -0.03 -0.01 -0.02 -0.01 0.05 0.07 34 35 36 A A A Frequencies -- 1242.6989 1245.3280 1275.8216 Red. masses -- 1.1658 1.2198 1.4354 Frc consts -- 1.0608 1.1146 1.3766 IR Inten -- 19.1657 4.0759 45.5883 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 -0.05 -0.04 -0.01 2 6 -0.05 0.01 -0.01 0.05 0.00 0.01 0.01 0.03 0.00 3 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 -0.05 0.01 -0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 0.07 -0.04 0.00 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.08 -0.03 0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 -0.05 -0.01 -0.01 7 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 0.02 0.06 0.01 8 1 -0.14 0.01 -0.02 0.02 0.00 0.00 0.32 0.00 0.05 9 6 -0.01 0.00 0.00 0.02 0.01 0.01 0.10 0.02 0.02 10 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 0.01 0.00 11 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 -0.20 -0.01 -0.04 12 1 0.04 -0.08 0.00 -0.03 0.06 0.00 -0.22 0.35 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.04 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 -0.24 -0.11 0.05 17 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 -0.35 -0.03 -0.12 18 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 -0.48 -0.03 -0.10 19 1 -0.27 0.31 0.33 0.00 0.30 0.42 -0.41 -0.01 -0.14 37 38 39 A A A Frequencies -- 1282.1346 1304.2969 1347.7890 Red. masses -- 2.0788 1.3125 4.2163 Frc consts -- 2.0134 1.3155 4.5126 IR Inten -- 33.0286 16.4838 1.8361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.14 0.11 -0.01 2 6 0.01 -0.06 0.00 0.06 0.00 0.01 0.14 0.11 0.03 3 6 0.06 0.13 0.02 0.04 -0.01 0.00 0.24 0.05 0.05 4 6 -0.05 0.16 0.01 -0.04 -0.01 -0.01 0.21 -0.05 0.03 5 6 -0.03 -0.05 -0.01 -0.03 -0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 -0.02 0.04 0.00 -0.16 -0.07 -0.03 7 1 -0.06 -0.10 -0.02 -0.17 -0.21 -0.05 -0.32 -0.16 -0.07 8 1 0.60 -0.10 0.09 -0.34 0.03 -0.05 -0.42 0.15 -0.05 9 6 -0.09 -0.07 -0.02 -0.06 -0.01 -0.01 -0.17 -0.07 -0.03 10 6 0.14 -0.07 0.03 0.11 -0.02 0.03 -0.13 0.06 -0.02 11 1 -0.65 0.02 -0.11 0.33 -0.04 0.05 -0.45 -0.10 -0.08 12 1 0.08 -0.16 0.00 0.09 -0.18 0.00 -0.24 0.11 -0.03 13 16 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 8 -0.03 0.00 -0.02 0.00 0.03 0.00 0.00 -0.01 0.00 15 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.01 0.10 -0.04 0.12 0.02 -0.02 0.07 0.00 -0.04 17 1 -0.09 0.01 0.09 0.18 0.00 0.04 0.13 -0.03 0.03 18 1 -0.05 0.01 -0.03 -0.50 -0.07 -0.09 0.14 0.09 0.01 19 1 -0.09 -0.04 -0.02 -0.52 -0.05 -0.20 0.14 0.07 0.09 40 41 42 A A A Frequencies -- 1477.8507 1535.3390 1645.1093 Red. masses -- 4.6885 4.9087 10.4017 Frc consts -- 6.0331 6.8175 16.5860 IR Inten -- 18.5063 35.5118 0.9252 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.01 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.17 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 8 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 9 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 10 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 11 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 12 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.02 0.14 0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 17 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 0.00 -0.04 18 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 19 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 43 44 45 A A A Frequencies -- 1647.6583 2647.9795 2663.5470 Red. masses -- 10.6703 1.0840 1.0861 Frc consts -- 17.0672 4.4783 4.5398 IR Inten -- 16.7595 51.2280 102.2748 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 9 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 10 6 0.00 0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 11 1 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 -0.02 0.03 0.00 0.00 -0.01 0.06 0.16 0.71 17 1 -0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 -0.62 0.27 18 1 -0.10 0.01 -0.02 -0.17 0.34 0.73 0.00 0.00 0.01 19 1 -0.14 0.03 -0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6294 2732.1202 2747.7591 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6095 4.7578 IR Inten -- 65.6032 102.8100 26.1465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 8 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 9 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 10 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.05 0.01 0.00 0.01 0.00 0.05 0.61 0.07 12 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.03 0.05 0.11 0.67 0.00 0.00 0.03 17 1 0.00 -0.03 0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 18 1 0.12 -0.20 -0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 19 1 -0.15 -0.62 0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 49 50 51 A A A Frequencies -- 2752.4884 2757.7625 2767.2939 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2200 205.9914 130.6093 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 8 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 12 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 17 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 19 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.846792449.081222931.79581 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14889 0.73691 0.61558 Zero-point vibrational energy 355782.8 (Joules/Mol) 85.03414 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.15 139.91 203.34 324.42 366.69 (Kelvin) 423.57 487.70 565.45 590.04 628.81 654.36 818.26 883.25 919.68 954.17 1074.64 1140.60 1191.44 1229.93 1256.73 1291.31 1357.99 1397.29 1416.37 1522.23 1539.82 1572.39 1603.56 1656.75 1662.36 1672.58 1732.90 1776.88 1787.96 1791.75 1835.62 1844.70 1876.59 1939.17 2126.29 2209.01 2366.94 2370.61 3809.85 3832.25 3901.43 3930.91 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099706 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.895 Vibration 1 0.593 1.984 5.973 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137513D-45 -45.861655 -105.600363 Total V=0 0.294257D+17 16.468726 37.920643 Vib (Bot) 0.182733D-59 -59.738184 -137.552252 Vib (Bot) 1 0.742057D+01 0.870437 2.004255 Vib (Bot) 2 0.211159D+01 0.324610 0.747441 Vib (Bot) 3 0.143823D+01 0.157829 0.363414 Vib (Bot) 4 0.875212D+00 -0.057887 -0.133289 Vib (Bot) 5 0.764012D+00 -0.116900 -0.269171 Vib (Bot) 6 0.648016D+00 -0.188414 -0.433840 Vib (Bot) 7 0.548152D+00 -0.261099 -0.601203 Vib (Bot) 8 0.455824D+00 -0.341202 -0.785648 Vib (Bot) 9 0.431377D+00 -0.365143 -0.840772 Vib (Bot) 10 0.396472D+00 -0.401787 -0.925149 Vib (Bot) 11 0.375581D+00 -0.425297 -0.979282 Vib (Bot) 12 0.270958D+00 -0.567097 -1.305790 Vib (Bot) 13 0.239755D+00 -0.620232 -1.428136 Vib (V=0) 0.391018D+03 2.592197 5.968754 Vib (V=0) 1 0.793739D+01 0.899678 2.071585 Vib (V=0) 2 0.266998D+01 0.426508 0.982071 Vib (V=0) 3 0.202267D+01 0.305924 0.704416 Vib (V=0) 4 0.150797D+01 0.178392 0.410762 Vib (V=0) 5 0.141308D+01 0.150167 0.345772 Vib (V=0) 6 0.131849D+01 0.120077 0.276487 Vib (V=0) 7 0.124194D+01 0.094100 0.216672 Vib (V=0) 8 0.117659D+01 0.070626 0.162622 Vib (V=0) 9 0.116037D+01 0.064596 0.148737 Vib (V=0) 10 0.113811D+01 0.056186 0.129373 Vib (V=0) 11 0.112535D+01 0.051287 0.118093 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023051 0.053077 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879053D+06 5.944015 13.686600 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002110 -0.000002528 -0.000000284 2 6 -0.000001393 -0.000002040 0.000000004 3 6 0.000001587 0.000001851 0.000000718 4 6 -0.000000650 -0.000003226 0.000000074 5 6 -0.000002191 0.000000765 0.000000218 6 6 -0.000001412 0.000002642 0.000000294 7 1 -0.000000419 -0.000000140 -0.000000029 8 1 0.000000248 0.000000051 0.000000066 9 6 0.000002988 0.000010945 -0.000005565 10 6 0.000005008 0.000003970 0.000000532 11 1 0.000000224 0.000000117 -0.000000004 12 1 -0.000000268 -0.000000307 -0.000000167 13 16 -0.000007375 -0.000005406 0.000003108 14 8 0.000000207 -0.000005579 -0.000002911 15 8 0.000001043 0.000000217 0.000002085 16 1 0.000000701 -0.000000349 0.000000794 17 1 0.000000833 -0.000000771 0.000001064 18 1 -0.000000562 -0.000000254 -0.000000062 19 1 -0.000000680 0.000000042 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010945 RMS 0.000002626 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010182 RMS 0.000001383 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16008 Eigenvalues --- 0.16695 0.19257 0.20705 0.24243 0.24998 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37866 0.40882 Eigenvalues --- 0.48202 0.49707 0.52470 0.53127 0.53996 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 79.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R2 2.64564 0.00000 0.00000 0.00001 0.00001 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66248 0.00000 0.00000 0.00001 0.00001 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R7 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R8 2.65768 0.00000 0.00000 0.00000 0.00000 2.65769 R9 2.84450 0.00000 0.00000 0.00001 0.00001 2.84451 R10 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.44496 -0.00001 0.00000 -0.00006 -0.00006 3.44490 R14 2.09678 0.00000 0.00000 0.00001 0.00001 2.09679 R15 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 R16 2.69691 0.00000 0.00000 -0.00001 -0.00001 2.69690 R17 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R18 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R19 3.18850 0.00000 0.00000 -0.00002 -0.00002 3.18848 R20 2.76654 0.00000 0.00000 -0.00001 -0.00001 2.76654 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09568 0.00000 0.00000 0.00000 0.00000 2.09569 A3 2.09480 0.00000 0.00000 -0.00001 -0.00001 2.09479 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08676 0.00000 0.00000 0.00001 0.00001 2.08676 A6 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05706 0.00000 0.00000 0.00001 0.00001 2.05707 A9 2.14550 0.00000 0.00000 -0.00001 -0.00001 2.14548 A10 2.08625 0.00000 0.00000 0.00001 0.00001 2.08626 A11 2.16007 0.00000 0.00000 -0.00001 -0.00001 2.16006 A12 2.03650 0.00000 0.00000 0.00000 0.00000 2.03651 A13 2.10883 0.00000 0.00000 -0.00001 -0.00001 2.10883 A14 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A15 2.08583 0.00000 0.00000 0.00001 0.00001 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09642 0.00000 0.00000 -0.00001 -0.00001 2.09642 A18 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A19 1.98425 0.00000 0.00000 0.00000 0.00000 1.98425 A20 1.91349 0.00000 0.00000 -0.00001 -0.00001 1.91348 A21 1.93643 0.00000 0.00000 0.00001 0.00001 1.93645 A22 1.87504 0.00000 0.00000 0.00000 0.00000 1.87503 A23 1.89556 0.00000 0.00000 0.00003 0.00003 1.89559 A24 1.85354 0.00000 0.00000 -0.00003 -0.00003 1.85352 A25 2.00157 0.00000 0.00000 0.00000 0.00000 2.00157 A26 1.92876 0.00000 0.00000 -0.00001 -0.00001 1.92875 A27 1.95184 0.00000 0.00000 -0.00001 -0.00001 1.95183 A28 1.88233 0.00000 0.00000 0.00000 0.00000 1.88234 A29 1.78355 0.00000 0.00000 0.00001 0.00001 1.78357 A30 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A31 1.69661 0.00000 0.00000 -0.00002 -0.00002 1.69659 A32 1.87765 0.00000 0.00000 0.00003 0.00003 1.87767 A33 1.91637 0.00000 0.00000 0.00001 0.00001 1.91639 A34 2.05600 0.00000 0.00000 0.00003 0.00003 2.05603 D1 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00024 D2 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D3 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D4 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D5 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D6 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D7 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13762 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D10 3.12195 0.00000 0.00000 0.00000 0.00000 3.12195 D11 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D12 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D13 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D14 -3.11341 0.00000 0.00000 0.00000 0.00000 -3.11340 D15 -3.12240 0.00000 0.00000 0.00000 0.00000 -3.12240 D16 0.04902 0.00000 0.00000 0.00000 0.00000 0.04902 D17 2.75764 0.00000 0.00000 -0.00010 -0.00010 2.75754 D18 -1.42668 0.00000 0.00000 -0.00012 -0.00012 -1.42680 D19 0.61512 0.00000 0.00000 -0.00015 -0.00015 0.61497 D20 -0.40452 0.00000 0.00000 -0.00010 -0.00010 -0.40462 D21 1.69435 0.00000 0.00000 -0.00012 -0.00012 1.69423 D22 -2.54704 0.00000 0.00000 -0.00015 -0.00015 -2.54719 D23 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D24 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D25 3.11714 0.00000 0.00000 -0.00001 -0.00001 3.11714 D26 -0.02222 0.00000 0.00000 0.00000 0.00000 -0.02222 D27 -0.23493 0.00000 0.00000 0.00010 0.00010 -0.23483 D28 1.89692 0.00000 0.00000 0.00009 0.00009 1.89702 D29 -2.25516 0.00000 0.00000 0.00009 0.00009 -2.25507 D30 2.93571 0.00000 0.00000 0.00010 0.00010 2.93580 D31 -1.21562 0.00000 0.00000 0.00010 0.00010 -1.21553 D32 0.91548 0.00000 0.00000 0.00009 0.00009 0.91557 D33 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00340 D34 3.14085 0.00000 0.00000 0.00001 0.00001 3.14086 D35 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D36 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D37 0.79637 0.00000 0.00000 0.00009 0.00009 0.79647 D38 -1.18403 0.00000 0.00000 0.00008 0.00008 -1.18395 D39 -1.32406 0.00000 0.00000 0.00011 0.00011 -1.32395 D40 2.97873 0.00000 0.00000 0.00010 0.00010 2.97883 D41 2.96120 0.00000 0.00000 0.00013 0.00013 2.96132 D42 0.98079 0.00000 0.00000 0.00012 0.00012 0.98091 D43 0.84764 0.00000 0.00000 -0.00008 -0.00008 0.84757 D44 -1.30921 0.00000 0.00000 -0.00007 -0.00007 -1.30928 D45 2.96295 0.00000 0.00000 -0.00008 -0.00008 2.96287 D46 -1.06453 0.00000 0.00000 -0.00001 -0.00001 -1.06454 D47 0.88435 0.00000 0.00000 0.00001 0.00001 0.88435 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-6.086857D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,10) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0883 -DE/DX = 0.0 ! ! R13 R(9,13) 1.823 -DE/DX = 0.0 ! ! R14 R(9,16) 1.1096 -DE/DX = 0.0 ! ! R15 R(9,17) 1.1081 -DE/DX = 0.0 ! ! R16 R(10,14) 1.4271 -DE/DX = 0.0 ! ! R17 R(10,18) 1.1119 -DE/DX = 0.0 ! ! R18 R(10,19) 1.1111 -DE/DX = 0.0 ! ! R19 R(13,14) 1.6873 -DE/DX = 0.0 ! ! R20 R(13,15) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9031 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0738 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0229 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8184 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5624 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.619 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2009 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.861 -DE/DX = 0.0 ! ! A9 A(4,3,9) 122.9278 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5334 -DE/DX = 0.0 ! ! A11 A(3,4,10) 123.763 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.683 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8272 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.6635 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7166 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.1163 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1669 -DE/DX = 0.0 ! ! A19 A(3,9,13) 113.6894 -DE/DX = 0.0 ! ! A20 A(3,9,16) 109.6351 -DE/DX = 0.0 ! ! A21 A(3,9,17) 110.9496 -DE/DX = 0.0 ! ! A22 A(13,9,16) 107.4316 -DE/DX = 0.0 ! ! A23 A(13,9,17) 108.6077 -DE/DX = 0.0 ! ! A24 A(16,9,17) 106.2001 -DE/DX = 0.0 ! ! A25 A(4,10,14) 114.6817 -DE/DX = 0.0 ! ! A26 A(4,10,18) 110.5096 -DE/DX = 0.0 ! ! A27 A(4,10,19) 111.8322 -DE/DX = 0.0 ! ! A28 A(14,10,18) 107.8497 -DE/DX = 0.0 ! ! A29 A(14,10,19) 102.1901 -DE/DX = 0.0 ! ! A30 A(18,10,19) 109.3758 -DE/DX = 0.0 ! ! A31 A(9,13,14) 97.2088 -DE/DX = 0.0 ! ! A32 A(9,13,15) 107.5813 -DE/DX = 0.0 ! ! A33 A(14,13,15) 109.8002 -DE/DX = 0.0 ! ! A34 A(10,14,13) 117.8003 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0134 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8383 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8652 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0402 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1062 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9537 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7724 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0751 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0078 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 178.8746 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8327 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -1.3005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0941 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -178.3851 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -178.9005 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 2.8085 -DE/DX = 0.0 ! ! D17 D(2,3,9,13) 158.0014 -DE/DX = 0.0 ! ! D18 D(2,3,9,16) -81.7427 -DE/DX = 0.0 ! ! D19 D(2,3,9,17) 35.2436 -DE/DX = 0.0 ! ! D20 D(4,3,9,13) -23.1771 -DE/DX = 0.0 ! ! D21 D(4,3,9,16) 97.0788 -DE/DX = 0.0 ! ! D22 D(4,3,9,17) -145.9349 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1893 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) -179.6829 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 178.5992 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) -1.273 -DE/DX = 0.0 ! ! D27 D(3,4,10,14) -13.4605 -DE/DX = 0.0 ! ! D28 D(3,4,10,18) 108.6857 -DE/DX = 0.0 ! ! D29 D(3,4,10,19) -129.211 -DE/DX = 0.0 ! ! D30 D(5,4,10,14) 168.2036 -DE/DX = 0.0 ! ! D31 D(5,4,10,18) -69.6501 -DE/DX = 0.0 ! ! D32 D(5,4,10,19) 52.4531 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1951 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.9574 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.6773 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1702 -DE/DX = 0.0 ! ! D37 D(3,9,13,14) 45.6288 -DE/DX = 0.0 ! ! D38 D(3,9,13,15) -67.8399 -DE/DX = 0.0 ! ! D39 D(16,9,13,14) -75.8628 -DE/DX = 0.0 ! ! D40 D(16,9,13,15) 170.6685 -DE/DX = 0.0 ! ! D41 D(17,9,13,14) 169.664 -DE/DX = 0.0 ! ! D42 D(17,9,13,15) 56.1953 -DE/DX = 0.0 ! ! D43 D(4,10,14,13) 48.5664 -DE/DX = 0.0 ! ! D44 D(18,10,14,13) -75.0123 -DE/DX = 0.0 ! ! D45 D(19,10,14,13) 169.7646 -DE/DX = 0.0 ! ! D46 D(9,13,14,10) -60.9928 -DE/DX = 0.0 ! ! D47 D(15,13,14,10) 50.6694 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C8H8O2S1|JJR115|23-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||S ite B ENDO product optimisation pm6 ex 3 jjr115||0,1|C,-5.3135496401,- 1.0461701548,0.0029420369|C,-3.9205764443,-1.0436246502,-0.0257331648| C,-3.2000246203,0.166493355,0.0127133341|C,-3.9029521725,1.3808038594, 0.0809295941|C,-5.3090213219,1.3673483529,0.1075462281|C,-6.0124648621 ,0.1649910224,0.0710525894|H,-5.8582275002,-1.9883768354,-0.0295504443 |H,-3.3826817495,-1.9886809805,-0.0814004301|C,-1.7115025724,0.0913801 565,0.0045507067|C,-3.2395963937,2.7319520686,0.0914832632|H,-5.856610 9464,2.3084205099,0.155220219|H,-7.1005060093,0.1670814138,0.092869417 5|S,-0.9041122089,1.6207010543,-0.5721624654|O,-1.8327008773,2.7032778 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:43:52 2018.