Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6336. 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ----------------------------------------------------- REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115 ----------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.2173 -1.28294 1.58544 C 0.2704 0.09729 1.45663 C -0.90429 -1.39163 -0.53585 C -0.3947 -2.05583 0.57735 H -1.19687 -1.94109 -1.43269 H 0.82138 0.69895 2.18015 C -1.4198 -0.00379 -0.3898 C -0.77583 0.8005 0.68234 S 1.6199 0.12276 -0.43774 O 0.79446 -0.8152 -1.2151 C -2.40527 0.44662 -1.17819 C -1.11617 2.06831 0.95827 H -2.82464 1.44039 -1.09859 H -2.86134 -0.14424 -1.95962 H -1.87914 2.61355 0.42336 H -0.64614 2.65264 1.73551 H -0.33102 -3.13815 0.60048 H 0.74773 -1.78397 2.39578 O 1.88327 1.51101 -0.63212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217303 -1.282935 1.585444 2 6 0 0.270395 0.097288 1.456629 3 6 0 -0.904286 -1.391628 -0.535851 4 6 0 -0.394695 -2.055830 0.577345 5 1 0 -1.196872 -1.941092 -1.432687 6 1 0 0.821384 0.698946 2.180149 7 6 0 -1.419804 -0.003787 -0.389801 8 6 0 -0.775834 0.800502 0.682342 9 16 0 1.619897 0.122758 -0.437737 10 8 0 0.794463 -0.815196 -1.215098 11 6 0 -2.405270 0.446623 -1.178185 12 6 0 -1.116165 2.068309 0.958267 13 1 0 -2.824635 1.440390 -1.098588 14 1 0 -2.861336 -0.144237 -1.959616 15 1 0 -1.879139 2.613548 0.423360 16 1 0 -0.646143 2.652644 1.735511 17 1 0 -0.331021 -3.138154 0.600475 18 1 0 0.747733 -1.783968 2.395777 19 8 0 1.883265 1.511012 -0.632119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387237 0.000000 3 C 2.402013 2.750768 0.000000 4 C 1.410025 2.418967 1.392858 0.000000 5 H 3.397378 3.828317 1.091711 2.167229 0.000000 6 H 2.155560 1.090441 3.837329 3.411249 4.908741 7 C 2.866694 2.505253 1.487680 2.489398 2.211439 8 C 2.478432 1.479400 2.511161 2.883561 3.488117 9 S 2.834873 2.326032 2.945249 3.136115 3.630921 10 O 2.897400 2.871480 1.918176 2.483168 2.297913 11 C 4.184125 3.771401 2.458600 3.658766 2.688155 12 C 3.660918 2.460861 3.774711 4.204063 4.668883 13 H 4.886094 4.232289 3.467671 4.575687 3.767712 14 H 4.831366 4.640776 2.722707 4.021775 2.505351 15 H 4.574723 3.466945 4.232240 4.902079 4.965395 16 H 4.031977 2.729040 4.645628 4.855337 5.607423 17 H 2.170866 3.400410 2.161070 1.084442 2.513246 18 H 1.090426 2.156148 3.387852 2.164658 4.296896 19 O 3.936897 2.993799 4.025547 4.401621 4.695229 6 7 8 9 10 6 H 0.000000 7 C 3.481580 0.000000 8 C 2.191996 1.486966 0.000000 9 S 2.796952 3.042712 2.730099 0.000000 10 O 3.717668 2.498495 2.945605 1.471526 0.000000 11 C 4.664051 1.339986 2.498370 4.105499 3.439744 12 C 2.668754 2.490595 1.341378 3.635936 4.085170 13 H 4.959164 2.135785 2.789042 4.682600 4.266042 14 H 5.604555 2.135898 3.495968 4.740132 3.790694 15 H 3.747644 2.778968 2.138104 4.380499 4.646394 16 H 2.483601 3.488858 2.134576 4.032154 4.775704 17 H 4.306593 3.462709 3.964539 3.939227 3.155813 18 H 2.493348 3.953063 3.454939 3.524922 3.738866 19 O 3.113823 3.641922 3.050154 1.426323 2.633742 11 12 13 14 15 11 C 0.000000 12 C 2.975917 0.000000 13 H 1.081562 2.746599 0.000000 14 H 1.080623 4.056479 1.803818 0.000000 15 H 2.745419 1.079602 2.141632 3.774740 0.000000 16 H 4.055944 1.080035 3.774587 5.136496 1.800985 17 H 4.507412 5.277473 5.483429 4.681891 5.959036 18 H 5.262145 4.514487 5.947174 5.889274 5.488992 19 O 4.452263 3.440420 4.731480 5.197436 4.060210 16 17 18 19 16 H 0.000000 17 H 5.909395 0.000000 18 H 4.697059 2.494121 0.000000 19 O 3.647862 5.295007 4.616761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954505 1.1017061 0.9364775 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.410643157854 -2.424395796294 2.996054959027 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.510972497702 0.183847676016 2.752629887219 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 -1.708852885803 -2.629795798855 -1.012611638033 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 -0.745865456019 -3.884955675770 1.091023934191 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 H5 Shell 5 S 6 bf 17 - 17 -2.261760296119 -3.668132278735 -2.707386064146 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 H6 Shell 6 S 6 bf 18 - 18 1.552190809934 1.320816521676 4.119884538885 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 C7 Shell 7 SP 6 bf 19 - 22 -2.683040722376 -0.007156392865 -0.736617136325 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -1.466113784581 1.512729548827 1.289439508965 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 S9 Shell 9 SPD 6 bf 27 - 35 3.061161693483 0.231979000621 -0.827203048231 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 O10 Shell 10 SP 6 bf 36 - 39 1.501317492711 -1.540497184624 -2.296202444617 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 C11 Shell 11 SP 6 bf 40 - 43 -4.545301575646 0.843995154648 -2.226446983874 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 C12 Shell 12 SP 6 bf 44 - 47 -2.109246169112 3.908537568183 1.810862192182 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 H13 Shell 13 S 6 bf 48 - 48 -5.337786575363 2.721942624547 -2.076030452875 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 49 - 49 -5.407141414166 -0.272568428229 -3.703137565621 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 H15 Shell 15 S 6 bf 50 - 50 -3.551058075625 4.938889955151 0.800034455618 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.221033312681 5.012770688042 3.279640490610 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 52 - 52 -0.625539034234 -5.930251622820 1.134733299645 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 53 - 53 1.413010590521 -3.371210949832 4.527362405466 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 O19 Shell 19 SP 6 bf 54 - 57 3.558855085649 2.855398863504 -1.194531793394 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 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5561210997 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) = 0.953540630474E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16841 -1.10718 -1.07130 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74854 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60119 -0.58670 -0.54653 Alpha occ. eigenvalues -- -0.53932 -0.52507 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44347 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30769 Alpha virt. eigenvalues -- -0.03078 -0.01504 0.02237 0.02840 0.04468 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29770 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10718 -1.07130 -1.01436 -0.99006 1 1 C 1S 0.09751 -0.28313 -0.16281 0.39603 -0.11293 2 1PX -0.00429 0.03999 0.03122 -0.01929 -0.03167 3 1PY 0.03263 -0.04340 -0.03444 -0.00729 -0.12226 4 1PZ -0.03771 0.08730 0.03371 -0.06430 -0.04834 5 2 C 1S 0.13616 -0.25201 -0.18776 0.16745 -0.33901 6 1PX -0.00152 0.06308 0.05360 0.03938 0.04865 7 1PY -0.01138 0.07124 0.01111 -0.16975 -0.05828 8 1PZ -0.05515 0.04925 0.02274 0.03356 0.00311 9 3 C 1S 0.08533 -0.30692 -0.16294 0.07350 0.37939 10 1PX 0.02478 -0.03350 0.03785 0.08471 -0.03941 11 1PY 0.03187 -0.05140 -0.02828 -0.11766 0.01503 12 1PZ 0.02667 -0.07938 -0.05408 0.10502 0.00063 13 4 C 1S 0.07804 -0.28547 -0.14932 0.33855 0.18684 14 1PX 0.00906 -0.00759 0.01283 0.05066 -0.06066 15 1PY 0.04381 -0.11365 -0.05607 0.06450 0.01347 16 1PZ -0.00470 0.01952 -0.00359 0.05450 -0.11474 17 5 H 1S 0.02075 -0.09668 -0.05223 0.00664 0.17540 18 6 H 1S 0.04513 -0.06921 -0.06747 0.04976 -0.16008 19 7 C 1S 0.09644 -0.29679 -0.24418 -0.34324 0.25810 20 1PX 0.03862 -0.04825 0.00091 0.09981 -0.08182 21 1PY -0.00441 0.03579 -0.00905 -0.13130 -0.13767 22 1PZ 0.01846 -0.03500 -0.02840 0.05444 -0.14813 23 8 C 1S 0.12210 -0.26243 -0.25366 -0.26371 -0.35627 24 1PX 0.03359 -0.00492 0.00988 0.11115 -0.06799 25 1PY -0.03009 0.07158 0.01761 -0.11337 -0.12598 26 1PZ -0.01255 0.01808 0.00648 0.07665 -0.13454 27 9 S 1S 0.61124 0.09350 0.11894 -0.00069 -0.01372 28 1PX -0.10432 0.14115 -0.14542 0.02205 0.02975 29 1PY 0.13467 0.27090 -0.30296 0.02926 0.03420 30 1PZ -0.12861 -0.01762 -0.14972 0.05175 -0.03986 31 1D 0 -0.03978 -0.02147 0.01108 -0.00166 -0.00920 32 1D+1 0.02007 -0.00938 0.03637 -0.00885 0.00192 33 1D-1 0.01506 -0.02113 0.04635 -0.00977 -0.00682 34 1D+2 -0.05948 -0.04308 0.01946 -0.00414 -0.00795 35 1D-2 0.05836 0.00225 0.02864 -0.00222 0.00451 36 10 O 1S 0.37401 -0.27244 0.59740 -0.10084 0.01967 37 1PX 0.09396 0.01976 0.13304 -0.02326 -0.05897 38 1PY 0.16054 -0.01281 0.12030 -0.03724 -0.02313 39 1PZ 0.11543 -0.08205 0.09273 0.00979 0.00277 40 11 C 1S 0.02796 -0.12923 -0.14393 -0.36939 0.27122 41 1PX 0.01888 -0.05784 -0.04946 -0.08634 0.05891 42 1PY -0.00558 0.02882 0.01939 0.01334 -0.08020 43 1PZ 0.01252 -0.04592 -0.04692 -0.07873 0.02174 44 12 C 1S 0.04182 -0.10390 -0.14565 -0.28326 -0.36014 45 1PX 0.01341 -0.01274 -0.01488 0.00353 -0.05871 46 1PY -0.02798 0.06517 0.07020 0.08496 0.10815 47 1PZ -0.00764 0.01557 0.01750 0.04936 -0.00807 48 13 H 1S 0.00938 -0.04277 -0.05450 -0.15693 0.07423 49 14 H 1S 0.00801 -0.04390 -0.04800 -0.13012 0.12840 50 15 H 1S 0.01222 -0.03658 -0.05408 -0.13037 -0.11568 51 16 H 1S 0.01455 -0.03219 -0.04941 -0.09148 -0.15500 52 17 H 1S 0.01823 -0.08183 -0.04331 0.12601 0.07649 53 18 H 1S 0.02572 -0.08310 -0.04972 0.15432 -0.04954 54 19 O 1S 0.47368 0.42952 -0.33892 0.05215 0.09465 55 1PX -0.07188 -0.01587 0.00630 0.00253 0.00488 56 1PY -0.25714 -0.15230 0.07586 -0.01190 -0.02036 57 1PZ 0.02067 0.02003 -0.03885 0.01026 -0.00907 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74854 -0.71659 1 1 C 1S 0.29879 0.26222 -0.04308 -0.15150 0.21144 2 1PX 0.07649 -0.01651 0.08194 -0.01044 0.11093 3 1PY 0.13495 -0.25072 0.19089 0.00712 0.01522 4 1PZ 0.09300 -0.02092 0.09135 -0.08070 0.13656 5 2 C 1S 0.26475 -0.26037 0.27557 0.04566 -0.13660 6 1PX 0.06621 0.04455 0.12070 0.05996 0.12146 7 1PY -0.15824 -0.10311 0.05342 0.10340 -0.22554 8 1PZ 0.07079 0.06083 0.16302 -0.06824 0.08523 9 3 C 1S -0.33543 -0.18364 0.25075 0.03568 0.13538 10 1PX -0.05835 0.05450 -0.02315 -0.03261 -0.13167 11 1PY 0.12477 -0.14166 -0.12690 -0.11886 0.20568 12 1PZ -0.05992 0.06644 -0.16664 0.07631 -0.11319 13 4 C 1S -0.24222 0.32338 -0.10581 0.11446 -0.23693 14 1PX 0.09572 0.09888 -0.06973 -0.05351 0.02413 15 1PY 0.02693 -0.08060 -0.00929 -0.05521 0.13167 16 1PZ 0.19825 0.16184 -0.17876 -0.08826 0.07239 17 5 H 1S -0.14878 -0.07832 0.24039 0.01695 0.07499 18 6 H 1S 0.11426 -0.11199 0.24351 0.04720 -0.06644 19 7 C 1S 0.11454 -0.15042 -0.23556 -0.10137 0.18765 20 1PX -0.15805 -0.17224 -0.10656 -0.04906 0.04389 21 1PY 0.10559 0.14111 -0.17722 -0.00772 -0.17910 22 1PZ -0.11528 -0.08505 -0.21666 -0.03598 -0.06265 23 8 C 1S -0.14364 -0.12560 -0.21667 -0.03459 -0.20502 24 1PX 0.04415 -0.13571 0.14333 0.08768 -0.13451 25 1PY -0.15777 0.24441 0.14888 0.02402 0.07249 26 1PZ -0.02112 0.00195 0.22555 0.04783 -0.10414 27 9 S 1S 0.04860 -0.00908 -0.07762 0.48631 0.16518 28 1PX -0.00663 0.04606 0.00323 -0.00169 0.02104 29 1PY -0.02469 -0.02003 0.01864 -0.05945 -0.01558 30 1PZ 0.02895 -0.06762 0.04459 0.06959 -0.00786 31 1D 0 0.00808 -0.00215 0.00033 0.00771 0.00094 32 1D+1 -0.00059 0.00780 -0.00486 -0.00259 0.00357 33 1D-1 0.00379 0.00578 -0.00428 0.00638 -0.00474 34 1D+2 0.00294 -0.01171 -0.00242 0.00998 0.00392 35 1D-2 -0.00062 0.00757 -0.00103 -0.00606 0.00179 36 10 O 1S -0.05034 0.05062 0.13567 -0.46273 -0.15594 37 1PX 0.06756 0.08119 -0.09703 0.18369 0.01985 38 1PY 0.04196 -0.00062 -0.08543 0.16086 0.08152 39 1PZ -0.00739 -0.02128 -0.03059 0.16085 0.04604 40 11 C 1S 0.37683 0.25401 0.17509 0.10565 -0.22439 41 1PX 0.01632 -0.06089 -0.11030 -0.06732 0.15776 42 1PY -0.00809 0.06979 -0.04450 0.01540 -0.12662 43 1PZ 0.01200 -0.02089 -0.14255 -0.05508 0.09119 44 12 C 1S -0.31332 0.32630 0.18667 -0.00432 0.24492 45 1PX -0.01842 -0.05539 0.03906 0.02795 -0.09307 46 1PY 0.03382 0.06701 0.13316 0.01879 0.20259 47 1PZ 0.00026 -0.01789 0.10707 0.02066 0.00350 48 13 H 1S 0.16066 0.17274 0.08387 0.07087 -0.19840 49 14 H 1S 0.16670 0.11901 0.18438 0.08546 -0.14792 50 15 H 1S -0.12193 0.20296 0.08706 -0.01005 0.20650 51 16 H 1S -0.13802 0.15015 0.18453 0.01907 0.16156 52 17 H 1S -0.11861 0.19700 -0.04705 0.08140 -0.18727 53 18 H 1S 0.15835 0.17147 -0.00718 -0.11078 0.18936 54 19 O 1S -0.05656 0.04161 0.08292 -0.46905 -0.14911 55 1PX 0.00089 0.01636 0.00744 -0.04835 -0.00598 56 1PY -0.00395 -0.00394 0.03577 -0.22344 -0.09512 57 1PZ 0.00643 -0.01891 0.01492 0.05222 0.00175 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60119 -0.58670 -0.54653 1 1 C 1S -0.02569 0.00238 -0.16637 0.06177 -0.01401 2 1PX -0.13857 0.17863 -0.07041 -0.11001 0.13506 3 1PY 0.20491 0.20152 0.15718 0.16882 -0.05278 4 1PZ -0.27297 0.11679 -0.09431 0.12438 0.11933 5 2 C 1S -0.02495 0.03205 0.19428 -0.00636 -0.01796 6 1PX -0.08859 0.18977 0.13258 -0.20731 0.09509 7 1PY -0.22097 -0.18526 0.05594 -0.16320 0.04542 8 1PZ -0.17323 0.10084 0.16664 0.14043 -0.00433 9 3 C 1S -0.01776 0.08524 -0.12969 0.10480 0.04549 10 1PX 0.14270 0.14185 -0.02152 -0.21248 -0.05813 11 1PY 0.10338 -0.26815 -0.00654 -0.15034 0.01222 12 1PZ 0.22021 -0.05026 0.25291 0.11558 0.01714 13 4 C 1S -0.05132 -0.05312 0.17624 -0.04384 -0.02460 14 1PX -0.00543 -0.04726 -0.10238 -0.22730 -0.02609 15 1PY 0.37516 -0.04639 -0.13187 0.11008 -0.09764 16 1PZ -0.05534 -0.27929 -0.07020 -0.06405 -0.05875 17 5 H 1S -0.18596 0.13191 -0.20971 0.07776 0.01430 18 6 H 1S -0.18973 0.04860 0.23822 -0.07813 0.03612 19 7 C 1S -0.10191 -0.05138 0.19267 -0.06039 -0.01378 20 1PX 0.10622 0.03453 -0.17824 -0.09644 0.11187 21 1PY -0.05226 0.28943 0.06610 -0.07541 -0.03539 22 1PZ 0.09400 0.14287 -0.02833 0.15019 0.02889 23 8 C 1S -0.10778 0.00348 -0.20197 0.07729 0.01245 24 1PX 0.01857 -0.20473 -0.02316 -0.15936 0.02571 25 1PY -0.13196 0.01889 -0.13044 -0.00014 0.02381 26 1PZ -0.03499 -0.23200 -0.02433 0.13338 -0.08830 27 9 S 1S -0.03183 0.05650 -0.05920 -0.02820 -0.06484 28 1PX -0.06200 0.02487 0.03795 0.21765 -0.34964 29 1PY -0.01931 0.00592 -0.07815 -0.12508 -0.19365 30 1PZ 0.06149 0.10157 -0.04220 -0.35118 -0.04430 31 1D 0 -0.01042 -0.01000 0.01307 0.02749 0.01870 32 1D+1 -0.00406 -0.01056 0.00632 0.01268 0.03868 33 1D-1 -0.00604 -0.00943 0.02102 0.01387 0.03304 34 1D+2 0.00445 -0.00745 -0.00369 -0.00858 0.04231 35 1D-2 0.00694 0.00216 0.00771 0.01599 -0.00757 36 10 O 1S -0.02523 0.02453 0.01035 -0.07332 -0.25977 37 1PX -0.06845 -0.07625 0.18659 0.42689 0.11857 38 1PY -0.01293 -0.11972 0.01743 0.09809 0.35935 39 1PZ 0.11532 0.05181 -0.02286 -0.17459 0.32383 40 11 C 1S 0.08614 -0.02150 -0.04882 0.00328 -0.00372 41 1PX -0.19237 -0.01447 0.23084 -0.13355 -0.07480 42 1PY 0.13868 0.32306 -0.04222 -0.01162 0.03666 43 1PZ -0.12265 0.13280 0.27526 -0.00238 -0.09409 44 12 C 1S 0.09740 -0.04180 0.04118 -0.01139 -0.00162 45 1PX -0.11134 -0.20727 -0.09364 -0.05516 -0.00441 46 1PY 0.23958 -0.04961 0.28000 -0.15956 0.00222 47 1PZ 0.00750 -0.25389 0.07248 0.00989 -0.07388 48 13 H 1S 0.17565 0.20010 -0.09411 0.02873 0.04072 49 14 H 1S 0.10103 -0.17858 -0.21284 0.04743 0.05546 50 15 H 1S 0.18190 0.14782 0.13344 -0.03749 0.02820 51 16 H 1S 0.10086 -0.21067 0.13513 -0.07745 -0.03592 52 17 H 1S -0.26499 -0.00249 0.17122 -0.10589 0.05223 53 18 H 1S -0.25639 0.05602 -0.20660 0.00521 0.12381 54 19 O 1S 0.06896 -0.03776 0.10995 0.05887 0.29041 55 1PX -0.01215 0.00813 0.06246 0.18293 -0.17750 56 1PY 0.06415 -0.05198 0.11264 0.00602 0.49739 57 1PZ 0.01494 0.06037 -0.03350 -0.25426 -0.10864 16 17 18 19 20 O O O O O Eigenvalues -- -0.53932 -0.52507 -0.51866 -0.51034 -0.49099 1 1 C 1S 0.02836 -0.05014 -0.02265 0.04490 0.00276 2 1PX 0.03642 0.09612 0.08088 0.02845 -0.19230 3 1PY 0.04092 -0.23745 -0.03083 -0.16050 -0.22102 4 1PZ -0.16159 0.19187 0.06365 0.09623 -0.26348 5 2 C 1S -0.05816 -0.05736 0.01954 -0.07285 0.08065 6 1PX 0.11945 0.20915 -0.10582 -0.10236 0.06867 7 1PY -0.08165 0.28577 0.00247 0.11465 0.26495 8 1PZ -0.02409 0.24696 -0.18102 -0.05568 0.03938 9 3 C 1S -0.00241 0.05708 -0.02044 0.08678 0.06668 10 1PX 0.08826 0.06106 -0.09754 0.02729 -0.13669 11 1PY -0.07372 0.24043 0.01345 -0.07874 0.08481 12 1PZ 0.05949 0.35192 -0.18142 -0.02264 -0.23620 13 4 C 1S -0.00789 0.01976 -0.05438 -0.06014 0.00986 14 1PX 0.07382 -0.08721 0.06322 -0.00197 0.15054 15 1PY 0.23094 0.14907 -0.26738 0.15233 0.17531 16 1PZ -0.07598 -0.08065 0.05544 -0.03501 0.33394 17 5 H 1S -0.03010 -0.28492 0.11985 0.07552 0.18256 18 6 H 1S -0.03174 0.27630 -0.10773 -0.04788 0.19476 19 7 C 1S -0.02946 0.06383 0.03986 0.01766 -0.04794 20 1PX -0.20843 0.15374 0.11824 -0.05722 0.02191 21 1PY 0.04353 -0.19287 -0.03223 0.09040 -0.09059 22 1PZ -0.15760 0.16781 0.14641 -0.00056 -0.09792 23 8 C 1S 0.00131 -0.01618 0.07044 -0.02138 -0.04280 24 1PX -0.06600 -0.09347 0.05938 0.11379 0.08129 25 1PY 0.30197 0.04430 -0.28467 -0.09300 0.06071 26 1PZ 0.07375 -0.05228 -0.04332 0.08581 0.04569 27 9 S 1S 0.08325 0.01493 0.10250 0.01647 0.02611 28 1PX 0.09769 0.14692 0.24801 0.01306 0.07332 29 1PY -0.22105 -0.01625 -0.22168 -0.05159 -0.07810 30 1PZ 0.22375 0.05481 0.19170 -0.01759 -0.04101 31 1D 0 -0.02783 -0.01569 -0.01901 -0.00639 0.01882 32 1D+1 -0.00695 -0.00164 -0.01654 -0.00018 -0.00071 33 1D-1 0.03848 0.01423 0.04614 0.00330 0.00693 34 1D+2 -0.01765 -0.01375 -0.01099 0.00041 0.02010 35 1D-2 0.04270 0.02788 0.05002 0.00846 0.00591 36 10 O 1S -0.03154 0.06153 0.01919 -0.03922 -0.03517 37 1PX 0.14939 0.02173 0.22503 0.03985 0.08639 38 1PY -0.22496 -0.11520 -0.27658 -0.01801 0.03495 39 1PZ 0.30907 0.03266 0.14429 0.08255 -0.03472 40 11 C 1S 0.00736 0.00822 -0.01622 0.03557 -0.03446 41 1PX 0.16046 -0.20411 -0.12075 0.06121 0.01422 42 1PY -0.19014 0.06474 -0.02427 0.41039 0.23049 43 1PZ 0.08690 -0.11356 -0.11230 0.28397 0.08346 44 12 C 1S 0.00515 -0.01667 0.00596 -0.03884 -0.02539 45 1PX 0.13151 -0.00123 -0.08936 0.27789 -0.20269 46 1PY -0.29841 -0.05404 0.22702 0.10771 -0.02141 47 1PZ -0.01446 -0.01388 0.04679 0.35411 -0.26567 48 13 H 1S -0.16849 0.10077 0.00892 0.27112 0.15716 49 14 H 1S -0.02005 0.09421 0.10281 -0.31302 -0.16075 50 15 H 1S -0.17435 -0.02124 0.11510 -0.22604 0.19416 51 16 H 1S -0.08178 -0.02862 0.08707 0.28987 -0.22513 52 17 H 1S -0.16431 -0.09960 0.16758 -0.14529 -0.11329 53 18 H 1S -0.07470 0.19901 0.06667 0.14973 -0.14788 54 19 O 1S 0.15545 -0.02200 0.11523 0.02895 0.04478 55 1PX 0.18857 0.15472 0.36829 0.03620 0.13886 56 1PY 0.18113 -0.07402 0.10707 0.03685 0.07092 57 1PZ 0.18304 0.09318 0.19450 -0.02580 -0.06799 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44347 -0.43331 -0.42618 1 1 C 1S 0.01883 -0.01850 -0.02197 0.01484 0.01093 2 1PX -0.12866 -0.08663 -0.06692 0.07198 -0.16973 3 1PY -0.04811 0.24694 -0.00821 0.03788 -0.07960 4 1PZ 0.11691 -0.08670 0.19167 0.14998 -0.00695 5 2 C 1S -0.02548 -0.01971 0.01618 0.02543 -0.03156 6 1PX -0.11118 0.07844 -0.32450 -0.11151 -0.00661 7 1PY 0.03404 -0.27574 0.05541 -0.01034 0.07444 8 1PZ -0.02620 0.14707 0.05648 -0.21075 0.20362 9 3 C 1S 0.01257 0.00893 -0.01329 0.02247 -0.02812 10 1PX -0.24333 -0.12229 0.14529 0.00526 0.07906 11 1PY -0.07404 0.29035 0.10674 0.02247 -0.22333 12 1PZ 0.08297 -0.07648 0.01731 0.18332 -0.10284 13 4 C 1S -0.01391 0.02474 -0.02007 0.01443 0.01774 14 1PX -0.23395 0.00011 0.00239 -0.17047 -0.02158 15 1PY 0.03486 -0.27165 -0.10105 -0.00939 0.15151 16 1PZ 0.11090 0.14521 -0.05739 -0.13778 0.06845 17 5 H 1S 0.03104 -0.04153 -0.10538 -0.13488 0.14186 18 6 H 1S -0.05402 -0.02142 -0.07543 -0.15504 0.13175 19 7 C 1S -0.03448 0.04452 -0.04348 -0.04800 -0.01400 20 1PX -0.22942 0.12086 -0.19117 0.06821 -0.01509 21 1PY -0.12758 -0.22688 -0.13704 -0.01672 0.26736 22 1PZ 0.12687 0.01672 -0.06593 -0.31440 0.14260 23 8 C 1S -0.01099 -0.05922 -0.01310 0.00025 0.02216 24 1PX -0.04347 -0.19068 -0.05779 0.34509 -0.21433 25 1PY -0.04400 0.19173 -0.08696 0.12212 -0.15434 26 1PZ 0.15228 0.04068 0.38586 -0.00617 -0.05703 27 9 S 1S -0.01809 0.01487 -0.01439 -0.00221 -0.01013 28 1PX -0.15763 0.01980 -0.04153 0.07869 -0.01530 29 1PY 0.09070 0.00146 -0.00759 0.02850 0.04090 30 1PZ 0.23819 0.06402 -0.01595 0.01515 0.01000 31 1D 0 -0.01428 -0.00539 -0.06633 0.03511 -0.00388 32 1D+1 0.03728 0.02821 -0.00004 0.03145 0.06189 33 1D-1 0.10346 0.02701 -0.05097 0.05477 0.05395 34 1D+2 -0.05554 0.03050 0.00592 0.07800 0.08063 35 1D-2 -0.03531 0.04134 0.07988 0.04016 0.08793 36 10 O 1S 0.09005 0.00609 -0.03964 0.02416 -0.02292 37 1PX 0.11734 -0.13459 -0.29912 -0.06751 -0.26358 38 1PY 0.00408 0.18022 0.00322 0.31998 0.45070 39 1PZ -0.09728 0.02586 0.45187 -0.23554 0.03835 40 11 C 1S -0.00683 -0.02527 0.02046 0.02433 0.00176 41 1PX -0.11316 -0.11771 0.01473 0.21320 -0.00315 42 1PY -0.01720 0.25487 -0.02095 0.09310 -0.15145 43 1PZ 0.17759 0.01610 0.16142 -0.03938 -0.06438 44 12 C 1S -0.00616 0.03413 -0.00244 0.00935 -0.02431 45 1PX -0.14137 0.13489 -0.31045 0.06163 -0.05698 46 1PY -0.02556 -0.22124 -0.08546 0.04156 0.05393 47 1PZ -0.02465 0.13629 0.00943 -0.25346 0.17090 48 13 H 1S 0.03390 0.19997 0.01444 0.02393 -0.12615 49 14 H 1S -0.05929 -0.09753 -0.08512 -0.08571 0.11965 50 15 H 1S 0.07635 -0.18530 0.14066 0.09520 -0.04075 51 16 H 1S -0.07530 0.04707 -0.14565 -0.11023 0.09699 52 17 H 1S -0.04405 0.23510 0.07061 0.00473 -0.11679 53 18 H 1S 0.05075 -0.20166 0.08751 0.12571 -0.03963 54 19 O 1S -0.01746 0.00599 -0.00745 0.00337 0.00089 55 1PX -0.34260 0.16665 0.12744 0.37724 0.36531 56 1PY 0.09720 0.01838 -0.12903 0.05499 0.02970 57 1PZ 0.58563 0.18174 -0.15922 0.21943 0.25675 26 27 28 29 30 O O O O V Eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30769 -0.03078 1 1 C 1S -0.01955 0.02222 -0.00677 0.00624 0.00451 2 1PX 0.38016 -0.15269 -0.21988 -0.14891 -0.32962 3 1PY -0.06042 0.02463 -0.00751 0.05339 0.03029 4 1PZ -0.20138 0.06958 0.15622 0.08981 0.23409 5 2 C 1S 0.03095 0.01030 -0.02568 -0.04642 0.03439 6 1PX 0.21664 0.10211 0.00613 -0.32069 0.21251 7 1PY 0.02122 -0.02844 -0.00461 -0.00715 0.00233 8 1PZ -0.29974 -0.07037 0.00058 0.33082 -0.20903 9 3 C 1S 0.00254 -0.03747 -0.02463 0.03010 0.04541 10 1PX -0.00904 -0.19600 -0.00244 0.31195 0.38709 11 1PY 0.01168 -0.08175 -0.01148 0.10118 0.11416 12 1PZ 0.02206 0.02837 0.03180 -0.11201 -0.14943 13 4 C 1S -0.02445 -0.00937 0.01362 -0.00401 0.00843 14 1PX 0.22721 -0.28869 -0.29719 0.34791 -0.07863 15 1PY -0.00998 -0.01741 0.00339 -0.01368 -0.00500 16 1PZ -0.13251 0.19345 0.13720 -0.16173 0.01470 17 5 H 1S -0.01785 0.04272 -0.02762 -0.02045 -0.00750 18 6 H 1S -0.04871 -0.00286 -0.01169 0.02062 -0.01358 19 7 C 1S -0.00908 -0.02228 -0.01614 0.02094 -0.00098 20 1PX -0.29950 -0.20362 0.01518 -0.08346 0.14616 21 1PY -0.17608 -0.04538 0.05451 -0.06304 0.05722 22 1PZ 0.24415 0.20368 -0.02231 0.09135 -0.15009 23 8 C 1S 0.01216 0.00003 -0.01490 -0.00265 -0.03657 24 1PX -0.05204 0.22519 -0.07130 0.13665 0.10477 25 1PY -0.03672 0.12842 -0.00480 0.05294 0.09001 26 1PZ 0.12346 -0.28624 0.02068 -0.10033 -0.13086 27 9 S 1S 0.07726 -0.08658 0.44591 0.16642 -0.03221 28 1PX 0.00734 -0.07383 0.12434 0.15780 -0.23788 29 1PY 0.01404 0.04307 -0.13959 -0.07877 0.06230 30 1PZ 0.04210 0.05584 0.25364 -0.12202 -0.08061 31 1D 0 0.07784 -0.04279 0.11475 0.02345 0.03156 32 1D+1 -0.01017 -0.01824 -0.05341 0.02123 -0.03508 33 1D-1 -0.03035 -0.05033 -0.11242 0.02884 0.03869 34 1D+2 0.09214 0.00129 0.16201 0.03618 -0.02210 35 1D-2 -0.03759 0.07818 -0.18845 -0.08814 0.01168 36 10 O 1S 0.01593 0.05196 0.01687 -0.07100 -0.07894 37 1PX -0.14072 -0.16408 -0.32410 -0.02343 0.22376 38 1PY 0.19400 -0.04148 -0.13968 0.01652 -0.08675 39 1PZ -0.29006 0.26721 -0.22713 -0.11347 -0.12210 40 11 C 1S 0.00324 -0.00502 0.00382 0.00727 0.01184 41 1PX -0.26778 -0.24793 0.04979 -0.20669 -0.26168 42 1PY -0.12554 -0.12712 0.00754 -0.11288 -0.14210 43 1PZ 0.28292 0.22841 -0.04370 0.20850 0.26861 44 12 C 1S 0.00912 0.00278 0.00235 -0.00993 0.01640 45 1PX -0.08834 0.32176 -0.04937 0.25309 -0.24066 46 1PY -0.05586 0.13996 -0.03359 0.13805 -0.13720 47 1PZ 0.06622 -0.27242 0.06370 -0.26003 0.23398 48 13 H 1S 0.01163 -0.01027 -0.01417 -0.00170 -0.00377 49 14 H 1S -0.01937 0.00781 0.00906 0.00137 -0.00201 50 15 H 1S 0.00870 -0.01984 -0.01310 0.01404 -0.01243 51 16 H 1S -0.01532 0.01972 0.00787 -0.00752 -0.00084 52 17 H 1S -0.00039 -0.00068 -0.00585 0.03002 0.02012 53 18 H 1S 0.04558 -0.01664 0.01260 -0.03333 0.01407 54 19 O 1S 0.00852 -0.00701 0.02568 -0.00383 -0.00488 55 1PX 0.14814 0.16953 -0.05926 -0.12288 0.14665 56 1PY 0.10290 -0.14953 0.38230 0.18982 -0.00921 57 1PZ -0.11983 -0.19621 -0.28042 0.15906 0.02592 31 32 33 34 35 V V V V V Eigenvalues -- -0.01504 0.02237 0.02840 0.04468 0.08418 1 1 C 1S 0.00383 0.00678 0.01461 0.04643 -0.01437 2 1PX 0.17007 -0.06070 0.32924 -0.26555 0.23643 3 1PY 0.01583 -0.00092 -0.00067 0.04192 0.03291 4 1PZ -0.10364 0.02932 -0.22454 0.15681 -0.11158 5 2 C 1S 0.04899 -0.02276 -0.06785 0.01128 -0.06486 6 1PX 0.13943 -0.08564 -0.27818 0.07672 -0.16291 7 1PY 0.00347 0.00640 -0.01285 0.01453 -0.00375 8 1PZ -0.14998 0.07244 0.30878 -0.07957 0.21408 9 3 C 1S 0.01006 -0.00883 -0.04210 -0.02864 0.04260 10 1PX 0.11991 -0.11821 -0.29097 -0.28249 0.28510 11 1PY 0.04866 -0.04051 -0.07926 -0.10824 0.11135 12 1PZ -0.05662 0.04043 0.10691 0.12852 -0.10054 13 4 C 1S 0.01434 0.01218 0.02155 -0.03428 0.01234 14 1PX -0.30604 0.12592 -0.05443 0.35533 -0.22767 15 1PY -0.00338 0.01397 0.01603 -0.01013 0.00500 16 1PZ 0.15992 -0.09646 0.02640 -0.16189 0.17107 17 5 H 1S -0.00139 0.00307 -0.01403 -0.01212 0.03218 18 6 H 1S 0.00847 -0.01035 0.00874 0.00360 -0.01357 19 7 C 1S -0.02359 0.01139 0.00109 0.01017 -0.01817 20 1PX 0.06520 0.17905 0.24293 -0.18057 -0.27422 21 1PY 0.07917 0.07649 0.12375 -0.12019 -0.08824 22 1PZ -0.06582 -0.16538 -0.23456 0.15801 0.29009 23 8 C 1S 0.03183 0.00923 0.02805 0.00762 0.01587 24 1PX 0.08548 0.11717 0.18499 0.29432 0.32293 25 1PY -0.00280 0.05175 0.06078 0.13841 0.13123 26 1PZ -0.01885 -0.11572 -0.14205 -0.32237 -0.21997 27 9 S 1S -0.04967 -0.14191 0.12272 0.02398 -0.01198 28 1PX 0.53262 0.29435 -0.18833 0.15874 -0.15689 29 1PY -0.17370 -0.24574 0.16408 0.10924 -0.27238 30 1PZ -0.42165 0.52532 -0.10340 -0.17936 0.09129 31 1D 0 -0.05775 -0.04592 0.01122 -0.00269 -0.04051 32 1D+1 0.01458 0.10250 -0.03639 -0.01005 -0.01126 33 1D-1 0.02465 -0.02042 -0.01897 0.01375 -0.05214 34 1D+2 -0.00576 -0.10109 0.07518 0.07964 -0.10677 35 1D-2 -0.03704 0.07226 -0.04468 -0.03246 0.00152 36 10 O 1S -0.01565 0.10148 -0.00288 0.04183 -0.07404 37 1PX -0.20407 0.05723 -0.07602 -0.12906 0.01460 38 1PY 0.07898 0.33094 -0.19742 -0.03328 0.02198 39 1PZ 0.17902 -0.02618 0.03009 0.13227 -0.16055 40 11 C 1S 0.01143 -0.00516 -0.00778 -0.01237 0.01643 41 1PX -0.10300 -0.17889 -0.24025 0.14071 0.19119 42 1PY -0.06516 -0.08400 -0.11272 0.08157 0.08226 43 1PZ 0.12012 0.16385 0.21950 -0.15555 -0.15314 44 12 C 1S -0.00014 -0.00293 -0.01621 0.00513 -0.01018 45 1PX -0.07875 -0.12946 -0.17845 -0.27167 -0.18759 46 1PY -0.03474 -0.05496 -0.06041 -0.13410 -0.07121 47 1PZ 0.07338 0.12330 0.16692 0.25921 0.18187 48 13 H 1S -0.00986 0.00415 0.00388 0.01035 -0.01443 49 14 H 1S 0.00354 -0.00189 -0.00267 -0.00543 0.01120 50 15 H 1S 0.00786 0.00053 0.01045 -0.00642 0.01307 51 16 H 1S -0.00335 -0.00015 -0.00412 0.00438 -0.01350 52 17 H 1S 0.00389 -0.00995 -0.02329 0.00280 0.01749 53 18 H 1S 0.01341 -0.00747 -0.02406 -0.01981 -0.01668 54 19 O 1S 0.01037 0.09088 -0.05523 -0.04670 0.08248 55 1PX -0.28764 -0.21460 0.13671 -0.03520 0.02456 56 1PY 0.04091 -0.22579 0.12902 0.11053 -0.15410 57 1PZ 0.21239 -0.20558 0.03519 0.05620 0.00558 36 37 38 39 40 V V V V V Eigenvalues -- 0.10158 0.13394 0.13873 0.15207 0.16633 1 1 C 1S 0.00093 0.00210 -0.00943 0.10611 -0.10753 2 1PX 0.12183 0.00377 0.01837 -0.05798 0.22010 3 1PY 0.03275 0.14205 0.03476 0.05447 0.41863 4 1PZ -0.04989 -0.00560 0.13547 -0.20033 0.29041 5 2 C 1S -0.03143 0.10465 -0.08706 0.13809 0.00488 6 1PX -0.03698 -0.17062 0.23604 -0.27617 -0.04985 7 1PY -0.00649 0.21479 -0.06728 0.24627 0.30897 8 1PZ 0.07058 -0.14754 0.13487 -0.19325 -0.06269 9 3 C 1S 0.03310 0.24528 -0.01126 -0.25996 0.01590 10 1PX 0.23460 -0.18476 -0.00392 0.09482 0.12000 11 1PY 0.07451 0.45355 -0.06225 -0.24906 -0.18508 12 1PZ -0.08573 0.04450 0.14940 -0.09046 0.24799 13 4 C 1S 0.01792 -0.00776 -0.00207 -0.03322 0.09923 14 1PX -0.12776 0.04543 0.11597 -0.12999 0.24020 15 1PY 0.01178 0.07702 0.00463 -0.06397 0.14483 16 1PZ 0.09689 -0.01893 0.12294 -0.14444 0.47564 17 5 H 1S 0.04493 0.02583 0.14287 0.04354 0.15371 18 6 H 1S -0.02950 -0.03795 -0.16357 0.02346 -0.14175 19 7 C 1S 0.01043 -0.12952 0.23469 0.39688 -0.01340 20 1PX -0.05834 -0.12994 0.27170 0.17190 0.04569 21 1PY -0.02458 0.52372 0.21941 -0.14352 -0.15700 22 1PZ 0.09722 0.11604 0.33496 0.14393 -0.09334 23 8 C 1S 0.00454 -0.18177 -0.13333 -0.39617 -0.00495 24 1PX 0.09193 -0.12923 0.35740 -0.12375 -0.18050 25 1PY 0.02944 0.26762 0.11561 0.31489 0.03159 26 1PZ -0.01386 -0.00064 0.48175 -0.01473 -0.12180 27 9 S 1S -0.01308 -0.00169 0.00299 -0.00012 -0.00125 28 1PX 0.26324 0.00280 -0.01672 0.00921 -0.00175 29 1PY 0.59695 0.01173 -0.02207 -0.00487 -0.01683 30 1PZ 0.21679 -0.00399 -0.01275 -0.00804 -0.00218 31 1D 0 0.10767 0.00463 -0.00165 -0.00452 -0.00195 32 1D+1 0.14317 -0.00723 -0.00770 -0.00544 -0.00475 33 1D-1 0.18698 0.00773 -0.01525 -0.00171 -0.00452 34 1D+2 0.15966 -0.00056 -0.00399 0.00458 -0.00163 35 1D-2 0.07276 -0.00121 -0.00831 0.00266 -0.00748 36 10 O 1S 0.14027 0.00261 -0.00235 -0.00068 -0.00073 37 1PX 0.27717 0.01463 -0.02318 -0.01428 -0.01129 38 1PY 0.11843 -0.00795 -0.01029 0.00438 0.00334 39 1PZ 0.20001 -0.00119 -0.00530 0.00783 -0.00600 40 11 C 1S 0.01131 -0.03959 0.02581 -0.09213 0.02203 41 1PX 0.05470 -0.06714 0.07434 -0.03492 0.01144 42 1PY 0.01676 0.10832 0.00660 0.02545 -0.05315 43 1PZ -0.02883 -0.00394 0.10718 -0.03951 0.00962 44 12 C 1S -0.00584 -0.05304 0.01823 0.05175 -0.01871 45 1PX -0.03522 -0.04814 0.07267 -0.01297 -0.02790 46 1PY -0.00952 0.12028 0.00913 -0.01309 0.03999 47 1PZ 0.03871 0.00884 0.05616 0.00004 -0.03249 48 13 H 1S -0.00524 -0.16848 -0.03513 0.06208 0.05478 49 14 H 1S 0.00803 0.11399 0.14666 0.05958 -0.05233 50 15 H 1S 0.01226 -0.07274 0.12803 -0.07265 -0.06557 51 16 H 1S -0.01141 -0.00788 -0.17246 -0.04772 0.05111 52 17 H 1S 0.01204 0.15090 -0.00751 -0.05001 0.04954 53 18 H 1S -0.01061 0.09442 -0.11823 0.15424 -0.04956 54 19 O 1S -0.15636 -0.00309 0.00563 0.00034 0.00473 55 1PX -0.03274 0.00151 0.00519 -0.00388 -0.00033 56 1PY 0.25295 0.00432 -0.00866 0.00024 -0.00810 57 1PZ -0.18603 -0.00108 0.00955 0.00263 0.00346 41 42 43 44 45 V V V V V Eigenvalues -- 0.17305 0.18841 0.19594 0.20803 0.20987 1 1 C 1S 0.16256 0.51338 0.06474 -0.25028 0.17988 2 1PX -0.03419 -0.02104 0.13115 -0.04796 0.08841 3 1PY 0.39967 0.08313 -0.13803 -0.03273 -0.21997 4 1PZ -0.03862 -0.08055 0.21328 -0.03739 0.15726 5 2 C 1S -0.32418 -0.21963 0.17069 0.21940 0.00712 6 1PX 0.19881 0.04068 0.05964 0.06721 -0.06637 7 1PY 0.29054 0.28746 0.01148 -0.09045 -0.09276 8 1PZ 0.09331 -0.02464 0.07597 0.10022 -0.08959 9 3 C 1S -0.30300 0.30021 0.05082 0.05164 -0.29604 10 1PX -0.12413 0.04412 0.00530 -0.07711 0.06866 11 1PY 0.13674 -0.17469 -0.08872 -0.05480 0.23486 12 1PZ -0.27972 0.01851 -0.13402 -0.20521 0.24347 13 4 C 1S 0.20764 -0.31182 0.16073 0.18467 0.00203 14 1PX -0.11536 -0.03842 -0.00081 0.02907 -0.07694 15 1PY 0.28954 -0.26104 -0.03039 -0.00547 -0.01332 16 1PZ -0.26186 0.00230 0.02363 0.02342 -0.16577 17 5 H 1S 0.04849 -0.30257 -0.17665 -0.22412 0.49843 18 6 H 1S -0.07328 0.02723 -0.22740 -0.21671 0.13473 19 7 C 1S 0.05498 -0.08455 0.37189 -0.10145 -0.04442 20 1PX -0.05690 0.06744 -0.28405 0.13233 0.01715 21 1PY -0.04339 -0.02653 0.11987 -0.08243 -0.04717 22 1PZ -0.05604 0.03896 -0.21342 0.11752 -0.01064 23 8 C 1S 0.19526 0.14922 0.05287 0.26578 0.16674 24 1PX 0.07149 -0.05899 0.00840 -0.11335 -0.09048 25 1PY -0.06019 0.11028 0.07737 0.36735 0.23040 26 1PZ 0.10312 0.04325 0.04697 0.04465 0.02116 27 9 S 1S 0.00657 0.00231 0.00274 0.00132 0.00023 28 1PX -0.01657 -0.00799 0.00030 0.00243 0.00295 29 1PY -0.01054 -0.00562 -0.00317 0.00264 -0.00333 30 1PZ 0.00272 0.01295 -0.00320 -0.00745 -0.00810 31 1D 0 -0.00850 0.00302 0.00365 0.00586 -0.00357 32 1D+1 0.00173 0.01024 0.00299 0.00029 -0.00968 33 1D-1 -0.00591 0.00915 0.00555 0.00202 -0.00899 34 1D+2 -0.00729 -0.01095 -0.00576 -0.00439 0.00517 35 1D-2 -0.00422 0.00038 0.00384 0.00456 -0.00432 36 10 O 1S -0.00322 -0.00155 0.00046 0.00094 -0.00235 37 1PX -0.01575 0.00884 -0.00462 -0.00172 -0.00688 38 1PY -0.01001 0.00514 0.00373 -0.00069 -0.00374 39 1PZ 0.00536 -0.00919 0.00734 0.00656 0.00337 40 11 C 1S -0.06012 0.07691 -0.22720 0.06384 0.01204 41 1PX -0.05157 0.07388 -0.36273 0.15189 0.02638 42 1PY -0.01768 -0.04319 0.17058 -0.17739 -0.12387 43 1PZ -0.07107 0.05797 -0.29312 0.05607 -0.03391 44 12 C 1S -0.08183 -0.11702 -0.02677 -0.17074 -0.11652 45 1PX 0.02827 -0.03173 -0.01372 -0.10350 -0.10245 46 1PY 0.07877 0.17653 0.09621 0.41602 0.25664 47 1PZ 0.04583 0.03704 0.03234 0.10505 0.02020 48 13 H 1S 0.06027 0.00212 -0.08663 0.17135 0.12541 49 14 H 1S -0.05376 -0.00093 -0.07666 -0.04666 -0.10730 50 15 H 1S 0.09139 0.00366 -0.00832 -0.09959 -0.10395 51 16 H 1S -0.03681 -0.02063 -0.04409 -0.10110 -0.01020 52 17 H 1S 0.16707 0.01340 -0.16981 -0.15912 -0.00876 53 18 H 1S 0.10640 -0.29730 -0.30490 0.20850 -0.34382 54 19 O 1S 0.00164 0.00127 0.00048 -0.00084 0.00054 55 1PX 0.00684 0.00319 -0.00203 -0.00205 -0.00121 56 1PY -0.00064 -0.00224 0.00045 0.00278 -0.00024 57 1PZ -0.00201 -0.00748 0.00139 0.00364 0.00508 46 47 48 49 50 V V V V V Eigenvalues -- 0.21169 0.21469 0.21973 0.22278 0.22700 1 1 C 1S -0.12105 -0.06182 -0.07439 -0.05250 -0.05375 2 1PX -0.15690 -0.07476 0.12844 0.08960 -0.04039 3 1PY 0.11707 0.09073 0.02603 -0.02168 -0.16204 4 1PZ -0.23532 -0.09955 0.20407 0.14024 -0.06104 5 2 C 1S -0.16239 -0.14112 -0.18608 -0.10839 0.10331 6 1PX 0.00209 0.04495 -0.19285 -0.09699 0.06714 7 1PY -0.11427 -0.08338 -0.20920 -0.14145 -0.08109 8 1PZ -0.04027 -0.00044 -0.26118 -0.13096 0.09660 9 3 C 1S 0.10171 -0.07977 0.04161 0.01356 0.02838 10 1PX 0.11432 0.07395 -0.04547 -0.06655 0.05647 11 1PY -0.05153 -0.06551 -0.07392 -0.10949 -0.14726 12 1PZ 0.25832 0.10151 -0.15779 -0.18709 0.04880 13 4 C 1S -0.21523 0.00022 0.11885 -0.00182 -0.38447 14 1PX 0.06182 0.01942 0.03975 0.00704 -0.02367 15 1PY -0.12509 -0.09521 0.15716 0.26665 0.35159 16 1PZ 0.13956 0.03853 0.07837 0.02293 0.02076 17 5 H 1S 0.12129 0.11169 -0.18332 -0.17755 -0.04442 18 6 H 1S 0.20329 0.12757 0.46979 0.26445 -0.11805 19 7 C 1S 0.16378 0.06893 0.04044 0.03839 0.12052 20 1PX -0.14710 -0.03851 -0.03813 0.13350 -0.05853 21 1PY 0.12386 -0.16449 -0.00281 -0.01673 -0.00885 22 1PZ -0.11778 -0.13512 -0.03158 0.13846 -0.08043 23 8 C 1S 0.12444 0.23980 0.03250 -0.05779 0.08276 24 1PX 0.03323 0.01344 -0.04131 0.06472 0.03626 25 1PY 0.09198 0.08395 0.10511 0.03669 0.07354 26 1PZ 0.08213 0.06458 0.00389 0.08040 0.06408 27 9 S 1S -0.00189 0.00080 -0.00175 -0.00091 -0.00087 28 1PX -0.00307 -0.00321 -0.00018 0.00056 0.00219 29 1PY 0.00198 -0.00069 0.00315 0.00254 0.00021 30 1PZ 0.00471 0.00169 0.00459 0.00253 -0.00288 31 1D 0 0.00620 -0.00023 -0.00428 -0.00387 0.00905 32 1D+1 0.00682 0.00543 0.00131 0.00131 0.00425 33 1D-1 -0.00665 -0.00696 0.00085 -0.00127 -0.00508 34 1D+2 0.00066 0.00026 0.00256 0.00478 0.00023 35 1D-2 0.00065 -0.00074 0.00701 0.00313 0.00239 36 10 O 1S -0.00003 -0.00044 0.00133 0.00165 -0.00104 37 1PX 0.00410 -0.00372 0.00357 -0.00027 -0.00021 38 1PY 0.00517 0.00112 0.00087 0.00059 0.00582 39 1PZ -0.00888 -0.00130 -0.00092 0.00012 -0.00276 40 11 C 1S -0.03904 0.03084 -0.27167 0.39449 -0.23993 41 1PX -0.22189 -0.07628 0.09865 -0.12181 0.01105 42 1PY -0.13448 0.48757 0.03195 -0.00476 -0.00660 43 1PZ -0.29061 0.17800 0.11787 -0.13443 0.01406 44 12 C 1S -0.08347 -0.03378 -0.11429 0.19055 -0.08583 45 1PX 0.10730 -0.15892 0.15295 -0.11580 -0.16272 46 1PY 0.12376 0.23124 0.04376 0.11008 0.05293 47 1PZ 0.17494 -0.05439 0.18489 -0.06758 -0.14042 48 13 H 1S 0.09112 -0.47145 0.16940 -0.27415 0.17858 49 14 H 1S -0.32204 0.32359 0.31948 -0.39316 0.17055 50 15 H 1S 0.17663 -0.18655 0.24196 -0.26574 -0.15015 51 16 H 1S -0.18647 0.01652 -0.14832 -0.10460 0.20386 52 17 H 1S 0.04019 -0.09512 0.05177 0.23794 0.57952 53 18 H 1S 0.33079 0.16366 -0.11740 -0.09482 0.02041 54 19 O 1S 0.00012 0.00018 -0.00114 -0.00063 0.00040 55 1PX 0.00119 0.00083 0.00007 -0.00079 -0.00184 56 1PY -0.00143 -0.00004 0.00110 0.00079 -0.00079 57 1PZ -0.00120 0.00002 -0.00423 -0.00195 0.00323 51 52 53 54 55 V V V V V Eigenvalues -- 0.22841 0.23894 0.27504 0.28503 0.29043 1 1 C 1S -0.02126 0.03326 -0.00250 0.00323 -0.00011 2 1PX -0.00172 -0.01361 -0.00374 0.00150 -0.00510 3 1PY 0.14154 0.05752 -0.00048 0.00411 -0.00179 4 1PZ 0.00925 -0.02712 0.00106 0.00197 0.00773 5 2 C 1S -0.21670 -0.08034 0.00046 -0.01587 0.01945 6 1PX -0.01162 0.03178 0.00550 -0.02388 0.01814 7 1PY -0.07483 0.03338 -0.00172 0.00498 0.00653 8 1PZ -0.08027 0.02377 0.00119 0.01863 -0.03391 9 3 C 1S 0.06107 0.04094 -0.00899 -0.00528 -0.00685 10 1PX -0.02506 0.00338 -0.01619 -0.00978 -0.01259 11 1PY 0.01976 0.04009 -0.00620 -0.00181 0.00301 12 1PZ -0.03813 0.03307 0.02109 0.00226 0.00974 13 4 C 1S 0.16101 0.00785 -0.00413 0.00363 0.00137 14 1PX 0.03952 0.00722 0.00677 0.00262 0.00206 15 1PY -0.15535 -0.07098 0.00105 -0.00088 0.00006 16 1PZ 0.04946 0.01092 -0.00011 -0.00219 -0.00139 17 5 H 1S -0.05838 0.00402 0.00233 0.00138 0.00171 18 6 H 1S 0.21779 0.03071 -0.00145 0.00390 -0.00163 19 7 C 1S 0.09466 -0.01334 0.00049 -0.00077 -0.00333 20 1PX -0.02142 -0.09198 0.00083 0.00289 0.00281 21 1PY 0.14180 0.07167 0.00035 -0.00035 0.00098 22 1PZ 0.05458 -0.06287 -0.00101 -0.00036 0.00125 23 8 C 1S -0.01363 -0.02570 0.00135 0.00213 -0.00534 24 1PX 0.15788 0.07124 0.00101 0.01222 0.00089 25 1PY 0.03327 -0.20900 -0.00051 -0.00361 -0.00013 26 1PZ 0.18915 -0.01944 0.00129 -0.00906 -0.00654 27 9 S 1S 0.00038 0.00052 0.11567 -0.00104 0.06754 28 1PX -0.00550 -0.00216 0.00459 0.03519 -0.02578 29 1PY 0.00100 0.00117 0.00328 -0.01122 0.01409 30 1PZ 0.00622 0.00423 -0.01819 -0.02123 -0.06727 31 1D 0 -0.00301 -0.00233 -0.39995 0.79326 -0.00729 32 1D+1 0.00520 0.00540 -0.19932 -0.29342 0.81991 33 1D-1 0.00035 0.00328 0.43129 -0.17743 -0.36567 34 1D+2 -0.00277 -0.00058 -0.25983 -0.21975 -0.20888 35 1D-2 0.00132 -0.00323 0.64505 0.43618 0.31322 36 10 O 1S 0.00095 -0.00002 -0.06118 0.00311 -0.04732 37 1PX 0.00192 0.00266 -0.13482 -0.03280 -0.04590 38 1PY -0.00176 -0.00081 -0.06028 0.00984 -0.11883 39 1PZ -0.00190 -0.00189 -0.17354 0.03962 -0.07422 40 11 C 1S -0.12921 -0.23348 0.00029 0.00106 0.00212 41 1PX -0.00459 0.06335 -0.00092 0.00050 0.00106 42 1PY -0.14819 -0.08675 0.00020 -0.00023 -0.00118 43 1PZ -0.08243 0.02307 -0.00015 0.00124 0.00144 44 12 C 1S -0.13874 0.53325 0.00029 0.00372 0.00179 45 1PX -0.30216 -0.07303 -0.00069 -0.00288 -0.00006 46 1PY -0.08934 0.19308 0.00065 -0.00290 -0.00417 47 1PZ -0.36119 0.00899 -0.00003 0.00152 0.00193 48 13 H 1S 0.21846 0.27079 -0.00047 -0.00017 -0.00036 49 14 H 1S -0.03637 0.13901 -0.00065 -0.00002 -0.00066 50 15 H 1S -0.24222 -0.49192 -0.00077 -0.00175 0.00093 51 16 H 1S 0.49691 -0.41826 -0.00034 -0.00121 -0.00015 52 17 H 1S -0.24928 -0.06136 0.00277 -0.00297 -0.00117 53 18 H 1S 0.05737 0.01752 0.00217 -0.00241 -0.00193 54 19 O 1S -0.00071 0.00011 -0.06417 0.00169 -0.04118 55 1PX 0.00311 0.00033 -0.06459 -0.06325 0.00621 56 1PY 0.00038 0.00015 0.19463 0.01626 0.11785 57 1PZ -0.00464 -0.00192 -0.11892 0.06368 0.01589 56 57 V V Eigenvalues -- 0.29770 0.32659 1 1 C 1S 0.00392 -0.00084 2 1PX -0.00140 0.00087 3 1PY 0.00338 0.00055 4 1PZ 0.00162 -0.00049 5 2 C 1S -0.00574 -0.00152 6 1PX 0.00026 -0.00084 7 1PY 0.01062 -0.00033 8 1PZ 0.01541 0.00164 9 3 C 1S 0.01718 -0.01427 10 1PX 0.02818 -0.02757 11 1PY 0.00994 -0.00316 12 1PZ -0.01591 0.01315 13 4 C 1S 0.00096 -0.00022 14 1PX -0.00241 0.00036 15 1PY -0.00317 -0.00030 16 1PZ 0.00167 -0.00040 17 5 H 1S -0.00505 0.00005 18 6 H 1S -0.00532 0.00064 19 7 C 1S -0.00076 -0.00071 20 1PX -0.00309 0.00114 21 1PY 0.00115 0.00068 22 1PZ -0.00014 -0.00085 23 8 C 1S 0.00234 0.00056 24 1PX -0.00092 -0.00002 25 1PY -0.00003 0.00184 26 1PZ 0.00244 0.00101 27 9 S 1S -0.02882 -0.02096 28 1PX 0.00626 -0.08278 29 1PY -0.01390 -0.19706 30 1PZ 0.01386 -0.03233 31 1D 0 -0.24857 0.30925 32 1D+1 -0.20849 0.33021 33 1D-1 -0.50395 0.55471 34 1D+2 0.64840 0.54627 35 1D-2 0.41804 0.16109 36 10 O 1S 0.01527 -0.07298 37 1PX 0.13445 -0.08447 38 1PY 0.00314 -0.16518 39 1PZ -0.04469 -0.04252 40 11 C 1S -0.00128 0.00009 41 1PX 0.00004 -0.00008 42 1PY -0.00046 0.00021 43 1PZ -0.00010 0.00014 44 12 C 1S -0.00079 -0.00111 45 1PX -0.00067 0.00058 46 1PY 0.00194 0.00054 47 1PZ -0.00042 -0.00046 48 13 H 1S 0.00092 -0.00019 49 14 H 1S 0.00079 -0.00014 50 15 H 1S -0.00080 0.00059 51 16 H 1S -0.00016 0.00082 52 17 H 1S -0.00197 -0.00092 53 18 H 1S -0.00173 0.00026 54 19 O 1S 0.01953 0.10658 55 1PX -0.11297 -0.08697 56 1PY -0.01900 -0.23159 57 1PZ 0.09250 -0.02851 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10803 2 1PX 0.02175 0.94281 3 1PY -0.03363 -0.02745 0.97487 4 1PZ 0.05850 0.06799 -0.02360 0.97998 5 2 C 1S 0.29603 0.05293 0.49199 -0.08419 1.12057 6 1PX -0.03700 0.47346 -0.06239 -0.25400 0.06161 7 1PY -0.49038 -0.02432 -0.62864 0.06138 0.04140 8 1PZ 0.04739 -0.34411 0.09797 0.34753 0.01003 9 3 C 1S 0.00320 0.01749 -0.00395 -0.00728 -0.02761 10 1PX 0.00469 0.05680 0.00634 -0.05586 -0.03946 11 1PY -0.00181 0.00957 0.00587 -0.03105 -0.01702 12 1PZ -0.00878 -0.00426 0.01303 0.02591 0.00071 13 4 C 1S 0.28481 -0.23959 -0.26094 -0.33555 0.00074 14 1PX 0.18688 0.32189 -0.17275 -0.43284 -0.00564 15 1PY 0.27011 -0.19064 -0.12288 -0.27441 -0.01059 16 1PZ 0.36159 -0.45977 -0.30302 -0.16413 -0.00045 17 5 H 1S 0.04486 -0.03822 -0.03201 -0.04142 0.01083 18 6 H 1S -0.01357 -0.01395 -0.00947 0.01673 0.56478 19 7 C 1S -0.02153 0.01864 -0.00196 0.00516 -0.01360 20 1PX -0.01033 -0.01548 0.00674 0.02213 -0.00843 21 1PY 0.01084 -0.05243 -0.01008 0.01782 -0.01190 22 1PZ -0.00936 0.01055 -0.01405 -0.00911 -0.01301 23 8 C 1S -0.00180 -0.00977 -0.01131 0.01789 0.26602 24 1PX -0.00387 -0.01126 -0.02279 0.02554 0.33567 25 1PY 0.00132 0.03011 0.00219 -0.01118 -0.21801 26 1PZ 0.00059 -0.00758 -0.00179 0.00765 0.23276 27 9 S 1S -0.00803 -0.07883 0.00018 0.05525 0.01506 28 1PX -0.01046 -0.08486 -0.00192 0.06546 -0.07994 29 1PY -0.00971 0.01173 -0.00910 0.00079 0.01050 30 1PZ 0.00700 0.03305 0.00449 -0.02073 0.10930 31 1D 0 0.00001 0.01679 -0.00016 -0.01112 0.01643 32 1D+1 -0.00135 -0.01380 -0.00243 0.01218 -0.02085 33 1D-1 -0.00283 0.01036 -0.00544 -0.00716 -0.00838 34 1D+2 -0.00552 -0.02372 -0.00269 0.01911 0.00596 35 1D-2 0.00485 0.03208 0.00372 -0.02484 0.00708 36 10 O 1S -0.00324 -0.01062 -0.00106 0.01123 0.00869 37 1PX 0.01048 0.13563 -0.00246 -0.10118 0.01719 38 1PY 0.00457 0.02833 0.00351 -0.01724 -0.00409 39 1PZ -0.01583 -0.07038 -0.00402 0.05221 -0.02672 40 11 C 1S 0.00387 -0.00170 0.00166 -0.00079 0.01853 41 1PX 0.00641 -0.01861 0.00195 0.01107 0.02736 42 1PY -0.00167 -0.00480 0.00074 0.00621 -0.00215 43 1PZ 0.00396 0.01224 -0.00056 -0.01419 0.01011 44 12 C 1S 0.01985 0.01592 0.02845 -0.01492 -0.01837 45 1PX 0.02964 -0.08103 0.04643 0.05250 -0.03108 46 1PY -0.01224 -0.06737 -0.01492 0.04683 0.01161 47 1PZ -0.02094 0.09052 -0.03755 -0.05747 -0.00853 48 13 H 1S -0.00202 0.00551 0.00098 -0.00054 0.00503 49 14 H 1S -0.00127 -0.00340 -0.00180 0.00184 -0.00817 50 15 H 1S -0.00604 -0.00991 -0.00933 0.00943 0.05530 51 16 H 1S 0.00392 0.00101 0.00501 -0.00313 -0.01958 52 17 H 1S -0.01478 0.01745 0.00207 0.00318 0.03948 53 18 H 1S 0.57055 0.39621 -0.36596 0.59024 -0.02202 54 19 O 1S 0.00540 0.01205 0.00389 -0.01091 0.00262 55 1PX -0.00009 0.05686 -0.00447 -0.04044 0.03641 56 1PY -0.01367 -0.05646 -0.00867 0.04312 -0.01261 57 1PZ 0.00109 -0.03303 0.00247 0.01949 -0.04790 6 7 8 9 10 6 1PX 1.08888 7 1PY 0.02639 1.02304 8 1PZ -0.03466 0.03542 1.11324 9 3 C 1S -0.01506 0.01033 0.03402 1.12765 10 1PX -0.20459 0.01359 0.19676 -0.04637 0.80901 11 1PY -0.04372 -0.01540 0.06350 -0.03408 -0.03038 12 1PZ 0.07455 0.01033 -0.07521 -0.04653 0.09334 13 4 C 1S 0.00746 0.00958 0.00613 0.29439 0.16689 14 1PX -0.06192 0.01521 0.06318 -0.14785 0.49002 15 1PY 0.00541 0.02469 -0.01668 0.24764 0.15093 16 1PZ 0.04241 0.02130 -0.02326 -0.41311 -0.45109 17 5 H 1S 0.00403 -0.00242 -0.00824 0.57152 -0.22652 18 6 H 1S 0.40292 0.43863 0.53225 0.01159 0.01584 19 7 C 1S 0.01723 -0.00732 0.02655 0.26429 -0.13720 20 1PX 0.01047 -0.01212 0.01138 0.17111 0.10834 21 1PY 0.02337 0.00014 0.02423 -0.42977 0.26610 22 1PZ 0.02314 -0.01173 0.01825 -0.05120 -0.04559 23 8 C 1S -0.33015 0.21618 -0.26794 -0.01025 0.01458 24 1PX -0.20901 0.26373 -0.36955 0.00862 0.01135 25 1PY 0.27340 -0.07691 0.17264 0.00850 -0.02405 26 1PZ -0.35469 0.17390 -0.04307 0.01222 -0.00884 27 9 S 1S 0.05289 0.00026 -0.07186 0.02223 0.10856 28 1PX -0.13429 -0.00693 0.19623 0.00294 0.06419 29 1PY 0.02436 0.02748 -0.03060 -0.02201 -0.03390 30 1PZ 0.25968 0.00103 -0.27038 -0.03324 -0.03277 31 1D 0 0.03702 0.00300 -0.03082 -0.00239 -0.01185 32 1D+1 -0.03035 -0.00046 0.04921 0.00123 -0.00333 33 1D-1 -0.03225 0.01149 0.03516 0.00105 -0.03530 34 1D+2 0.01248 0.00451 -0.02587 0.00203 0.04254 35 1D-2 0.01369 -0.00544 -0.01021 -0.00400 -0.03801 36 10 O 1S 0.03943 0.00192 -0.03310 -0.00037 0.08085 37 1PX -0.01037 0.01170 0.00881 -0.09422 -0.37800 38 1PY -0.00495 -0.00332 0.02536 -0.03039 -0.09851 39 1PZ -0.03374 -0.00085 0.04406 0.03046 0.13328 40 11 C 1S -0.02880 0.01380 -0.01411 -0.01911 0.00186 41 1PX 0.00166 0.01351 -0.04661 -0.00932 0.02684 42 1PY 0.02831 -0.00629 -0.01322 0.03279 0.02160 43 1PZ -0.05264 0.01556 0.01924 -0.00107 -0.03197 44 12 C 1S 0.00254 -0.01546 -0.00032 0.01876 -0.01786 45 1PX -0.01694 -0.01419 0.04668 0.01123 0.04193 46 1PY -0.02840 0.00663 -0.00917 -0.02274 0.04913 47 1PZ 0.02544 0.00504 -0.02715 -0.01479 -0.04155 48 13 H 1S -0.00275 0.00197 -0.00694 0.05666 -0.02083 49 14 H 1S 0.00977 -0.00504 0.01044 -0.02032 0.00548 50 15 H 1S -0.04933 0.04075 -0.03979 0.00500 0.00415 51 16 H 1S 0.01683 -0.01041 0.01287 -0.00780 0.00354 52 17 H 1S -0.01815 -0.06033 0.01924 -0.01773 -0.01060 53 18 H 1S 0.00295 0.02562 -0.00203 0.04056 0.00269 54 19 O 1S 0.00461 -0.00613 -0.00502 0.00093 -0.01025 55 1PX 0.05891 0.00719 -0.08545 -0.00319 -0.03329 56 1PY -0.02331 0.00834 0.02049 0.00764 0.05310 57 1PZ -0.10685 -0.00258 0.10609 0.01148 0.00514 11 12 13 14 15 11 1PY 0.95530 12 1PZ 0.05960 0.98535 13 4 C 1S -0.22798 0.40202 1.10374 14 1PX 0.25802 -0.42729 -0.01122 1.13441 15 1PY -0.04586 0.26701 -0.07374 -0.00861 1.08362 16 1PZ 0.22279 -0.27521 0.00981 -0.06322 -0.00084 17 5 H 1S -0.40250 -0.64972 -0.02077 0.00991 -0.01401 18 6 H 1S 0.00578 -0.00128 0.04527 0.02964 0.03778 19 7 C 1S 0.45206 0.04971 -0.00492 0.01437 -0.01994 20 1PX 0.28783 -0.02809 -0.00361 0.01191 -0.01329 21 1PY -0.56487 -0.09075 0.00903 -0.00519 0.02478 22 1PZ -0.09727 0.11727 0.00176 -0.01469 0.01899 23 8 C 1S -0.02070 -0.01116 -0.02038 0.00996 -0.01471 24 1PX 0.02140 0.00575 -0.00580 -0.00531 -0.00626 25 1PY 0.01199 0.00127 0.01529 -0.02030 0.00976 26 1PZ 0.02747 0.01069 -0.00338 0.05215 -0.00216 27 9 S 1S 0.03147 -0.04277 -0.00026 -0.01221 -0.00048 28 1PX 0.02663 -0.01916 -0.00115 0.08074 -0.00056 29 1PY -0.01570 0.01784 -0.00036 -0.05912 -0.00439 30 1PZ -0.00231 0.01784 -0.00985 -0.18781 -0.01630 31 1D 0 -0.00521 0.00617 0.00416 -0.00929 0.00278 32 1D+1 -0.00225 0.00041 0.00170 0.01339 0.00043 33 1D-1 -0.01345 0.01100 0.00192 0.03542 0.00402 34 1D+2 0.01203 -0.01209 0.00217 -0.02817 -0.00112 35 1D-2 -0.01239 0.01060 -0.00249 -0.00809 -0.00098 36 10 O 1S 0.02924 -0.02672 -0.00277 -0.07536 -0.00475 37 1PX -0.13364 0.15282 -0.00050 0.06067 0.00655 38 1PY -0.00421 0.03762 0.00523 -0.00496 -0.00118 39 1PZ 0.04282 -0.02695 -0.01550 -0.00529 -0.00602 40 11 C 1S -0.00833 0.01120 0.01958 0.00323 0.01632 41 1PX -0.01288 -0.00985 0.03720 -0.09731 0.02339 42 1PY 0.02987 -0.00234 -0.00203 -0.05681 -0.00277 43 1PZ -0.02276 0.00509 -0.00880 0.09992 -0.00036 44 12 C 1S 0.02897 0.00786 0.00308 -0.00399 0.00079 45 1PX 0.02086 -0.01192 0.00300 0.01729 -0.00043 46 1PY -0.03126 -0.01611 -0.00535 0.01392 -0.00303 47 1PZ -0.02349 0.01317 -0.00342 -0.02193 -0.00032 48 13 H 1S 0.07227 0.00027 -0.00696 -0.00124 -0.00864 49 14 H 1S -0.02326 -0.00332 0.00447 -0.00076 0.00503 50 15 H 1S 0.00796 -0.00038 -0.00198 0.00724 -0.00181 51 16 H 1S -0.01287 -0.00276 -0.00094 -0.00476 -0.00046 52 17 H 1S -0.00645 -0.00901 0.57445 0.05225 -0.79003 53 18 H 1S -0.03271 0.05706 -0.01923 -0.00804 -0.01304 54 19 O 1S -0.00169 0.00318 0.00008 0.00607 0.00062 55 1PX -0.01296 0.00936 0.00184 -0.05649 0.00021 56 1PY 0.01345 -0.01972 0.00009 0.01234 0.00013 57 1PZ -0.00131 -0.00365 0.00402 0.10392 0.00772 16 17 18 19 20 16 1PZ 1.01795 17 5 H 1S 0.02341 0.85683 18 6 H 1S 0.04461 0.00875 0.83223 19 7 C 1S 0.01041 -0.02155 0.04052 1.10024 20 1PX 0.01096 -0.01444 0.02415 0.01663 0.97743 21 1PY -0.02494 0.03558 0.03184 -0.00498 0.00776 22 1PZ 0.00414 -0.00415 0.04167 0.01316 -0.00635 23 8 C 1S -0.01178 0.03913 -0.01132 0.27440 0.19692 24 1PX -0.02018 -0.02728 -0.00987 -0.20904 0.02014 25 1PY 0.01324 -0.03149 0.01537 -0.25387 -0.13260 26 1PZ -0.03495 -0.04128 0.00184 -0.33935 -0.29313 27 9 S 1S 0.00210 0.00616 -0.00072 -0.00282 0.00631 28 1PX -0.04021 -0.01829 0.00106 0.00780 -0.00794 29 1PY 0.02307 -0.01288 0.00707 -0.00922 -0.01142 30 1PZ 0.11141 -0.01981 0.01511 -0.01924 -0.03830 31 1D 0 -0.00120 -0.00164 0.00598 -0.00159 -0.00132 32 1D+1 -0.00851 0.00266 0.00347 -0.00009 0.00088 33 1D-1 -0.02167 0.00774 0.00708 0.00504 0.00843 34 1D+2 0.00878 -0.00583 -0.00388 -0.00624 -0.00075 35 1D-2 0.00864 0.00680 0.00259 -0.00343 -0.00414 36 10 O 1S 0.03686 -0.00383 0.00359 -0.00806 -0.01662 37 1PX -0.02661 -0.00328 0.01321 0.01697 -0.00769 38 1PY 0.00179 -0.01070 0.01014 -0.01044 0.01171 39 1PZ 0.01434 -0.00373 0.00530 -0.01039 -0.00853 40 11 C 1S -0.03105 -0.00920 -0.00598 0.33159 -0.36348 41 1PX -0.00547 -0.01485 -0.00906 0.38350 0.10453 42 1PY 0.03229 -0.00678 -0.00085 -0.17417 0.36263 43 1PZ -0.04109 0.00325 -0.00312 0.30875 -0.67027 44 12 C 1S 0.00145 -0.00740 -0.00964 -0.01216 -0.00426 45 1PX -0.00880 -0.00374 -0.00262 0.01094 0.01070 46 1PY -0.00939 0.00875 0.00708 0.01986 0.01922 47 1PZ 0.01120 0.00734 0.00781 0.01949 0.00863 48 13 H 1S 0.01242 0.00193 -0.00310 -0.00678 0.00759 49 14 H 1S -0.00474 0.01823 0.00943 -0.00897 0.01145 50 15 H 1S -0.00565 -0.00342 0.00519 -0.01743 -0.01023 51 16 H 1S 0.00383 0.00987 0.01701 0.05406 0.03087 52 17 H 1S 0.01507 -0.01180 -0.01022 0.04494 0.03041 53 18 H 1S -0.02054 -0.01503 -0.01422 0.00418 0.00123 54 19 O 1S -0.00051 0.00225 0.00013 0.00180 0.00095 55 1PX 0.02637 0.00557 -0.00066 -0.00547 0.00127 56 1PY -0.01368 -0.00059 -0.00153 -0.00097 0.00541 57 1PZ -0.06094 0.00877 -0.00552 0.01134 0.01669 21 22 23 24 25 21 1PY 0.96960 22 1PZ -0.00359 0.97454 23 8 C 1S 0.25634 0.33921 1.08380 24 1PX -0.15302 -0.30812 -0.00082 0.94746 25 1PY -0.11283 -0.31863 -0.00365 0.00611 0.95044 26 1PZ -0.33615 -0.23537 -0.00869 -0.02257 -0.00342 27 9 S 1S 0.00658 -0.00423 -0.00673 -0.00474 0.00289 28 1PX -0.02506 0.00223 -0.03424 -0.06293 0.01402 29 1PY 0.01448 0.00596 0.01316 0.02734 0.00237 30 1PZ 0.00858 0.01860 0.00402 0.01226 0.00015 31 1D 0 0.00101 -0.00083 -0.00056 0.00192 0.00052 32 1D+1 0.00101 -0.00056 -0.00753 -0.01667 0.00403 33 1D-1 -0.00304 -0.00387 0.00394 0.00606 -0.00234 34 1D+2 0.01068 0.00035 0.00252 0.00522 -0.00146 35 1D-2 0.00091 0.00105 0.00087 0.00092 -0.00140 36 10 O 1S -0.00224 0.00874 -0.00414 -0.00427 0.00345 37 1PX -0.01477 0.01203 0.02668 0.03336 -0.01390 38 1PY 0.01088 -0.01347 -0.01004 -0.00752 0.00341 39 1PZ 0.00202 0.00503 -0.01772 -0.01655 0.01029 40 11 C 1S 0.17299 -0.29116 -0.01106 0.00855 0.00468 41 1PX 0.36731 -0.67623 -0.01711 0.00559 0.01878 42 1PY 0.13897 -0.03459 -0.01466 -0.00087 0.00979 43 1PZ -0.02596 0.22648 -0.01657 0.00725 0.01540 44 12 C 1S -0.01106 -0.01077 0.33246 -0.12793 0.46877 45 1PX -0.00138 -0.00297 0.13176 0.46302 0.35593 46 1PY 0.01198 0.02076 -0.49633 0.35291 -0.43514 47 1PZ 0.00727 0.02494 -0.10973 -0.31746 -0.31487 48 13 H 1S 0.00968 0.01349 -0.01734 0.01118 0.01249 49 14 H 1S -0.01727 -0.00045 0.05333 -0.03561 -0.03878 50 15 H 1S -0.01478 -0.01767 -0.00919 -0.01032 -0.00961 51 16 H 1S 0.04465 0.05494 -0.00863 0.01841 -0.00701 52 17 H 1S -0.05923 -0.01111 0.00584 0.00253 -0.00618 53 18 H 1S -0.00503 0.00271 0.04528 0.05303 -0.03088 54 19 O 1S -0.00319 0.00009 -0.00088 -0.00150 -0.00140 55 1PX 0.01709 -0.00035 0.02308 0.02396 -0.01455 56 1PY 0.00619 -0.00433 -0.00504 -0.00813 0.00432 57 1PZ -0.00777 -0.00611 -0.00624 -0.01283 0.00086 26 27 28 29 30 26 1PZ 0.94875 27 9 S 1S -0.00248 1.88223 28 1PX 0.03573 0.16261 0.81782 29 1PY -0.01404 -0.13083 -0.04544 0.79135 30 1PZ -0.00759 0.15657 0.02697 -0.02557 0.86869 31 1D 0 -0.00071 0.07638 0.04074 -0.06510 0.01179 32 1D+1 0.00417 -0.02232 -0.05967 -0.00748 -0.05541 33 1D-1 0.00078 -0.04967 -0.03491 -0.04768 -0.01391 34 1D+2 -0.00274 0.09703 0.02933 -0.10426 0.06289 35 1D-2 0.00044 -0.12764 -0.04140 0.02801 -0.07526 36 10 O 1S 0.00176 0.04120 -0.20663 -0.18857 -0.17909 37 1PX -0.00614 0.08474 0.14572 -0.37082 -0.40383 38 1PY 0.00250 0.17330 -0.47374 0.08220 -0.43211 39 1PZ 0.00273 0.03593 -0.43165 -0.31461 0.13940 40 11 C 1S 0.01001 0.00395 -0.00335 0.00125 0.00334 41 1PX 0.01594 -0.01894 -0.01260 -0.00186 0.00242 42 1PY 0.00530 -0.01398 -0.00060 -0.00407 -0.00532 43 1PZ 0.01392 0.02509 0.00431 0.00476 0.00481 44 12 C 1S 0.09933 0.00418 -0.00152 -0.00040 0.00621 45 1PX -0.31815 -0.00801 0.02592 0.00004 -0.05346 46 1PY -0.30685 -0.01078 0.01023 0.00130 -0.03381 47 1PZ 0.44299 0.00870 -0.02153 -0.00029 0.05092 48 13 H 1S 0.01828 -0.00176 0.00265 -0.00240 -0.00475 49 14 H 1S -0.05588 0.00090 -0.00146 0.00103 0.00051 50 15 H 1S -0.01691 -0.00176 -0.00457 0.00190 -0.00187 51 16 H 1S 0.01126 0.00106 -0.00155 0.00095 0.00120 52 17 H 1S 0.00386 0.00647 0.00128 -0.00506 0.00535 53 18 H 1S 0.02704 0.00853 -0.00926 0.00104 0.01662 54 19 O 1S 0.00122 0.06613 0.05139 0.35353 -0.06429 55 1PX -0.00382 -0.10848 0.58309 -0.24665 0.02505 56 1PY 0.00240 -0.16632 -0.11843 -0.64489 0.26408 57 1PZ 0.00593 -0.02203 -0.00625 0.16447 0.50326 31 32 33 34 35 31 1D 0 0.06627 32 1D+1 -0.00775 0.02979 33 1D-1 -0.01817 0.04094 0.09137 34 1D+2 0.06952 -0.00178 -0.03124 0.12356 35 1D-2 -0.07657 0.02948 0.04565 -0.05676 0.15896 36 10 O 1S -0.02532 0.04249 0.06501 -0.04031 0.08476 37 1PX -0.02800 0.03616 0.19241 -0.22012 0.06130 38 1PY 0.06336 0.16186 0.12245 0.16548 0.11681 39 1PZ -0.22852 0.02108 0.01698 -0.13188 0.28921 40 11 C 1S -0.00010 -0.00047 -0.00167 0.00220 -0.00019 41 1PX -0.00038 -0.00209 0.00681 -0.01197 0.00604 42 1PY -0.00020 -0.00074 0.00560 -0.00883 0.00308 43 1PZ 0.00058 0.00152 -0.00931 0.01519 -0.00557 44 12 C 1S 0.00050 0.00021 -0.00192 0.00018 0.00053 45 1PX -0.00602 0.00105 0.00973 0.00100 -0.00509 46 1PY -0.00311 -0.00130 0.00704 0.00065 -0.00200 47 1PZ 0.00523 -0.00013 -0.01035 -0.00081 0.00471 48 13 H 1S -0.00004 -0.00010 0.00147 -0.00194 -0.00012 49 14 H 1S -0.00007 0.00019 -0.00040 0.00103 -0.00026 50 15 H 1S 0.00020 -0.00137 0.00157 -0.00018 0.00006 51 16 H 1S -0.00002 0.00011 -0.00048 0.00024 -0.00010 52 17 H 1S -0.00228 -0.00016 -0.00306 0.00102 -0.00035 53 18 H 1S 0.00102 -0.00081 -0.00161 0.00292 -0.00101 54 19 O 1S -0.05955 0.00317 -0.00261 -0.08991 0.05891 55 1PX -0.00988 0.01904 0.03561 0.14353 0.27817 56 1PY 0.18063 0.01897 0.04210 0.23879 -0.23066 57 1PZ -0.08831 0.11668 0.31129 -0.10773 0.09869 36 37 38 39 40 36 10 O 1S 1.88944 37 1PX -0.08532 1.51487 38 1PY -0.14965 -0.12748 1.55311 39 1PZ -0.13250 0.01749 -0.10473 1.65347 40 11 C 1S 0.00322 -0.01087 -0.00033 0.00570 1.12366 41 1PX -0.00762 0.05874 -0.01308 -0.01712 -0.04880 42 1PY -0.00808 0.04058 -0.00631 -0.01360 0.02267 43 1PZ 0.01341 -0.07511 0.01396 0.02442 -0.04008 44 12 C 1S 0.00189 -0.00464 0.00075 0.00285 -0.01918 45 1PX -0.00994 0.01962 -0.01448 0.00044 0.01501 46 1PY -0.00801 0.01868 -0.00915 -0.00542 -0.00178 47 1PZ 0.01021 -0.02164 0.01422 0.00133 0.01032 48 13 H 1S -0.00177 0.00520 0.00001 -0.00273 0.55456 49 14 H 1S 0.00038 -0.00251 0.00016 0.00029 0.55738 50 15 H 1S -0.00132 0.00578 -0.00109 -0.00317 0.00049 51 16 H 1S 0.00001 -0.00036 -0.00038 -0.00020 0.00723 52 17 H 1S 0.00572 -0.01749 -0.00510 0.01251 -0.00506 53 18 H 1S 0.00422 -0.00580 -0.00260 0.00426 0.00459 54 19 O 1S 0.04405 0.05213 -0.03656 0.08697 -0.00056 55 1PX 0.05815 -0.13446 0.23844 0.11584 0.00158 56 1PY -0.05509 -0.01124 0.12128 -0.15431 0.00135 57 1PZ 0.08063 0.16618 0.14683 -0.05952 -0.00222 41 42 43 44 45 41 1PX 1.02645 42 1PY -0.00595 1.12476 43 1PZ 0.00987 0.05622 1.04501 44 12 C 1S 0.00429 -0.01527 -0.00834 1.12164 45 1PX -0.13018 -0.04769 0.12273 -0.01792 1.09720 46 1PY -0.05482 -0.04358 0.06136 0.06128 0.00316 47 1PZ 0.11352 0.07114 -0.11575 0.01574 0.05520 48 13 H 1S -0.29536 0.74832 0.08237 0.00134 -0.00703 49 14 H 1S -0.32232 -0.46717 -0.57571 0.00680 -0.00551 50 15 H 1S 0.00286 0.00683 0.00962 0.55617 -0.57670 51 16 H 1S -0.00279 0.00527 0.00186 0.55653 0.36848 52 17 H 1S -0.01083 0.00279 0.00090 0.00453 0.00684 53 18 H 1S 0.00938 0.00056 -0.00201 -0.00612 -0.01358 54 19 O 1S 0.00359 0.00263 -0.00444 -0.00052 -0.00347 55 1PX 0.00952 0.00210 -0.00569 0.00077 0.00528 56 1PY -0.01381 -0.00841 0.01536 0.00091 0.01207 57 1PZ 0.00178 0.00475 -0.00636 -0.00316 0.02446 46 47 48 49 50 46 1PY 1.03471 47 1PZ 0.00178 1.10443 48 13 H 1S -0.00570 -0.00924 0.83887 49 14 H 1S 0.00296 -0.00219 0.00345 0.84340 50 15 H 1S 0.38192 -0.41744 0.03915 -0.00153 0.84105 51 16 H 1S 0.41191 0.58954 -0.00193 0.00619 0.00613 52 17 H 1S -0.00264 -0.00624 0.01036 -0.00377 0.00097 53 18 H 1S 0.00536 0.00848 0.00059 -0.00053 0.01050 54 19 O 1S -0.00169 0.00289 0.00059 -0.00026 0.00030 55 1PX 0.00701 -0.00690 -0.00222 0.00108 0.00187 56 1PY 0.00332 -0.01040 -0.00096 0.00064 -0.00077 57 1PZ 0.01376 -0.02316 0.00272 -0.00041 0.00086 51 52 53 54 55 51 16 H 1S 0.83899 52 17 H 1S -0.00056 0.83328 53 18 H 1S -0.00368 -0.01284 0.86339 54 19 O 1S 0.00018 0.00058 -0.00048 1.87500 55 1PX -0.00078 -0.00236 0.00519 0.05924 1.59887 56 1PY 0.00090 0.00048 0.00171 0.25415 -0.09277 57 1PZ 0.00052 -0.00163 -0.00743 -0.02860 0.01674 56 57 56 1PY 1.44893 57 1PZ -0.00443 1.68965 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10803 2 1PX 0.00000 0.94281 3 1PY 0.00000 0.00000 0.97487 4 1PZ 0.00000 0.00000 0.00000 0.97998 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12057 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.08888 7 1PY 0.00000 1.02304 8 1PZ 0.00000 0.00000 1.11324 9 3 C 1S 0.00000 0.00000 0.00000 1.12765 10 1PX 0.00000 0.00000 0.00000 0.00000 0.80901 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95530 12 1PZ 0.00000 0.98535 13 4 C 1S 0.00000 0.00000 1.10374 14 1PX 0.00000 0.00000 0.00000 1.13441 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08362 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01795 17 5 H 1S 0.00000 0.85683 18 6 H 1S 0.00000 0.00000 0.83223 19 7 C 1S 0.00000 0.00000 0.00000 1.10024 20 1PX 0.00000 0.00000 0.00000 0.00000 0.97743 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.96960 22 1PZ 0.00000 0.97454 23 8 C 1S 0.00000 0.00000 1.08380 24 1PX 0.00000 0.00000 0.00000 0.94746 25 1PY 0.00000 0.00000 0.00000 0.00000 0.95044 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.94875 27 9 S 1S 0.00000 1.88223 28 1PX 0.00000 0.00000 0.81782 29 1PY 0.00000 0.00000 0.00000 0.79135 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.86869 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1D 0 0.06627 32 1D+1 0.00000 0.02979 33 1D-1 0.00000 0.00000 0.09137 34 1D+2 0.00000 0.00000 0.00000 0.12356 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.15896 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 10 O 1S 1.88944 37 1PX 0.00000 1.51487 38 1PY 0.00000 0.00000 1.55311 39 1PZ 0.00000 0.00000 0.00000 1.65347 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 1.12366 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PX 1.02645 42 1PY 0.00000 1.12476 43 1PZ 0.00000 0.00000 1.04501 44 12 C 1S 0.00000 0.00000 0.00000 1.12164 45 1PX 0.00000 0.00000 0.00000 0.00000 1.09720 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PY 1.03471 47 1PZ 0.00000 1.10443 48 13 H 1S 0.00000 0.00000 0.83887 49 14 H 1S 0.00000 0.00000 0.00000 0.84340 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84105 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83899 52 17 H 1S 0.00000 0.83328 53 18 H 1S 0.00000 0.00000 0.86339 54 19 O 1S 0.00000 0.00000 0.00000 1.87500 55 1PX 0.00000 0.00000 0.00000 0.00000 1.59887 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.44893 57 1PZ 0.00000 1.68965 Gross orbital populations: 1 1 1 C 1S 1.10803 2 1PX 0.94281 3 1PY 0.97487 4 1PZ 0.97998 5 2 C 1S 1.12057 6 1PX 1.08888 7 1PY 1.02304 8 1PZ 1.11324 9 3 C 1S 1.12765 10 1PX 0.80901 11 1PY 0.95530 12 1PZ 0.98535 13 4 C 1S 1.10374 14 1PX 1.13441 15 1PY 1.08362 16 1PZ 1.01795 17 5 H 1S 0.85683 18 6 H 1S 0.83223 19 7 C 1S 1.10024 20 1PX 0.97743 21 1PY 0.96960 22 1PZ 0.97454 23 8 C 1S 1.08380 24 1PX 0.94746 25 1PY 0.95044 26 1PZ 0.94875 27 9 S 1S 1.88223 28 1PX 0.81782 29 1PY 0.79135 30 1PZ 0.86869 31 1D 0 0.06627 32 1D+1 0.02979 33 1D-1 0.09137 34 1D+2 0.12356 35 1D-2 0.15896 36 10 O 1S 1.88944 37 1PX 1.51487 38 1PY 1.55311 39 1PZ 1.65347 40 11 C 1S 1.12366 41 1PX 1.02645 42 1PY 1.12476 43 1PZ 1.04501 44 12 C 1S 1.12164 45 1PX 1.09720 46 1PY 1.03471 47 1PZ 1.10443 48 13 H 1S 0.83887 49 14 H 1S 0.84340 50 15 H 1S 0.84105 51 16 H 1S 0.83899 52 17 H 1S 0.83328 53 18 H 1S 0.86339 54 19 O 1S 1.87500 55 1PX 1.59887 56 1PY 1.44893 57 1PZ 1.68965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005687 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345741 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877315 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339720 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856832 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832233 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.021807 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.930452 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.830032 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.610889 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319884 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.357974 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838875 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843402 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841049 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838987 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.833280 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863389 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 S 0.000000 10 O 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.612452 Mulliken charges: 1 1 C -0.005687 2 C -0.345741 3 C 0.122685 4 C -0.339720 5 H 0.143168 6 H 0.167767 7 C -0.021807 8 C 0.069548 9 S 1.169968 10 O -0.610889 11 C -0.319884 12 C -0.357974 13 H 0.161125 14 H 0.156598 15 H 0.158951 16 H 0.161013 17 H 0.166720 18 H 0.136611 19 O -0.612452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130924 2 C -0.177974 3 C 0.265853 4 C -0.173000 7 C -0.021807 8 C 0.069548 9 S 1.169968 10 O -0.610889 11 C -0.002161 12 C -0.038010 19 O -0.612452 APT charges: 1 1 C -0.005687 2 C -0.345741 3 C 0.122685 4 C -0.339720 5 H 0.143168 6 H 0.167767 7 C -0.021807 8 C 0.069548 9 S 1.169968 10 O -0.610889 11 C -0.319884 12 C -0.357974 13 H 0.161125 14 H 0.156598 15 H 0.158951 16 H 0.161013 17 H 0.166720 18 H 0.136611 19 O -0.612452 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130924 2 C -0.177974 3 C 0.265853 4 C -0.173000 7 C -0.021807 8 C 0.069548 9 S 1.169968 10 O -0.610889 11 C -0.002161 12 C -0.038010 19 O -0.612452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6152 Y= -1.0777 Z= 1.4848 Tot= 1.9351 N-N= 3.495561210997D+02 E-N=-6.274463371091D+02 KE=-3.453924997524D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168410 -0.927408 2 O -1.107179 -1.027444 3 O -1.071300 -0.930955 4 O -1.014357 -1.021960 5 O -0.990057 -1.003306 6 O -0.899026 -0.909162 7 O -0.848099 -0.862474 8 O -0.772117 -0.773538 9 O -0.748536 -0.638178 10 O -0.716589 -0.719271 11 O -0.633578 -0.629363 12 O -0.607317 -0.580561 13 O -0.601188 -0.604360 14 O -0.586696 -0.497674 15 O -0.546532 -0.405629 16 O -0.539321 -0.465010 17 O -0.525070 -0.511814 18 O -0.518663 -0.434506 19 O -0.510338 -0.528878 20 O -0.490994 -0.485166 21 O -0.471876 -0.380373 22 O -0.454001 -0.435174 23 O -0.443474 -0.394754 24 O -0.433305 -0.382292 25 O -0.426178 -0.355237 26 O -0.402671 -0.386093 27 O -0.369124 -0.361194 28 O -0.350105 -0.281323 29 O -0.307693 -0.336531 30 V -0.030780 -0.282011 31 V -0.015039 -0.177750 32 V 0.022366 -0.140902 33 V 0.028402 -0.244893 34 V 0.044683 -0.247405 35 V 0.084181 -0.212024 36 V 0.101578 -0.068034 37 V 0.133942 -0.221185 38 V 0.138735 -0.224524 39 V 0.152074 -0.239707 40 V 0.166330 -0.180800 41 V 0.173051 -0.214217 42 V 0.188405 -0.249078 43 V 0.195936 -0.212944 44 V 0.208028 -0.210132 45 V 0.209867 -0.233945 46 V 0.211691 -0.217158 47 V 0.214692 -0.225451 48 V 0.219735 -0.241829 49 V 0.222780 -0.243537 50 V 0.227001 -0.244678 51 V 0.228414 -0.232237 52 V 0.238944 -0.253142 53 V 0.275040 -0.067962 54 V 0.285027 -0.126671 55 V 0.290428 -0.107156 56 V 0.297702 -0.108784 57 V 0.326592 -0.045354 Total kinetic energy from orbitals=-3.453924997524D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.745 17.909 123.300 17.798 5.508 75.211 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000892 0.000015373 0.000013749 2 6 0.000002426 -0.000014864 0.000014672 3 6 -0.000015773 -0.000011495 0.000036148 4 6 -0.000007710 0.000007243 -0.000033647 5 1 0.000011866 0.000002815 -0.000002960 6 1 -0.000002125 0.000001102 0.000004985 7 6 0.000005106 -0.000004858 -0.000005124 8 6 -0.000003977 0.000004430 -0.000000750 9 16 -0.000017088 -0.000008997 -0.000028488 10 8 0.000027287 0.000010991 0.000001187 11 6 -0.000003666 -0.000000655 -0.000000219 12 6 -0.000000384 0.000001605 0.000002900 13 1 -0.000000564 -0.000000497 0.000000077 14 1 0.000000375 0.000000210 0.000000210 15 1 -0.000000624 -0.000000113 0.000000171 16 1 0.000000303 0.000000382 0.000000074 17 1 -0.000000092 0.000000305 -0.000000773 18 1 -0.000001414 0.000000495 -0.000000305 19 8 0.000006947 -0.000003471 -0.000001909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036148 RMS 0.000010467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3051 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170504 -1.276928 1.604685 2 6 0 0.209675 0.096958 1.488543 3 6 0 -0.976049 -1.399137 -0.506221 4 6 0 -0.446369 -2.054498 0.590517 5 1 0 -1.260973 -1.942913 -1.408356 6 1 0 0.767822 0.702195 2.203759 7 6 0 -1.468784 -0.003335 -0.371972 8 6 0 -0.824263 0.801944 0.699227 9 16 0 1.575685 0.126093 -0.427733 10 8 0 0.765786 -0.805875 -1.205734 11 6 0 -2.452227 0.450067 -1.161940 12 6 0 -1.163425 2.070524 0.974006 13 1 0 -2.866542 1.446014 -1.086654 14 1 0 -2.910948 -0.141580 -1.941212 15 1 0 -1.924355 2.616588 0.436680 16 1 0 -0.694777 2.654658 1.752331 17 1 0 -0.364107 -3.136180 0.613294 18 1 0 0.711387 -1.784855 2.403928 19 8 0 1.837709 1.513864 -0.615075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379343 0.000000 3 C 2.405295 2.761037 0.000000 4 C 1.419043 2.421901 1.383074 0.000000 5 H 3.401629 3.836131 1.091202 2.161371 0.000000 6 H 2.152349 1.090584 3.847165 3.417040 4.915280 7 C 2.866440 2.507748 1.486295 2.485756 2.208900 8 C 2.476111 1.479545 2.514140 2.883380 3.488103 9 S 2.841430 2.353496 2.973858 3.143328 3.645413 10 O 2.911135 2.895426 1.968570 2.500979 2.332737 11 C 4.185146 3.772993 2.455326 3.656148 2.684430 12 C 3.658218 2.458682 3.776867 4.204406 4.668280 13 H 4.886856 4.232577 3.464932 4.574245 3.763798 14 H 4.832985 4.643104 2.717440 4.017842 2.500231 15 H 4.572979 3.465406 4.232540 4.901749 4.963193 16 H 4.028384 2.725701 4.649024 4.856713 5.607867 17 H 2.173817 3.398304 2.155251 1.085045 2.513030 18 H 1.090566 2.151944 3.386028 2.168309 4.295194 19 O 3.936423 3.013855 4.051500 4.404960 4.709610 6 7 8 9 10 6 H 0.000000 7 C 3.483471 0.000000 8 C 2.192784 1.487061 0.000000 9 S 2.812345 3.047728 2.736158 0.000000 10 O 3.728126 2.516452 2.956723 1.459379 0.000000 11 C 4.664785 1.340442 2.497604 4.107079 3.454695 12 C 2.667271 2.491143 1.341577 3.639836 4.092284 13 H 4.958698 2.136612 2.788387 4.680785 4.275394 14 H 5.605898 2.135758 3.495198 4.742588 3.807964 15 H 3.746370 2.779471 2.138239 4.381787 4.652702 16 H 2.480946 3.489510 2.135028 4.037488 4.781075 17 H 4.306271 3.464935 3.965848 3.935601 3.164782 18 H 2.495731 3.953806 3.457710 3.523781 3.740457 19 O 3.122385 3.646078 3.052919 1.424662 2.622801 11 12 13 14 15 11 C 0.000000 12 C 2.974753 0.000000 13 H 1.081312 2.745348 0.000000 14 H 1.080619 4.055334 1.803524 0.000000 15 H 2.743728 1.079778 2.139744 3.772960 0.000000 16 H 4.054852 1.080108 3.773224 5.135428 1.801180 17 H 4.513631 5.280036 5.490765 4.688233 5.963212 18 H 5.264860 4.519242 5.951828 5.890832 5.494534 19 O 4.453569 3.441199 4.728315 5.200853 4.058979 16 17 18 19 16 H 0.000000 17 H 5.911053 0.000000 18 H 4.702250 2.487797 0.000000 19 O 3.649590 5.289593 4.611348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2930993 1.0959159 0.9333867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2227099517 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.090389 0.004486 0.031452 Rot= 1.000000 -0.000007 -0.000038 -0.000015 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) = 0.917330198786E-02 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.72D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.14D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.95D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119369 -0.000039755 0.000408559 2 6 -0.002206967 0.000015196 0.002526330 3 6 -0.004103829 -0.001297607 0.001818305 4 6 -0.000362509 -0.000383568 0.000000644 5 1 -0.000357313 -0.000107339 0.000149589 6 1 -0.000143316 0.000002314 0.000148339 7 6 -0.000417251 -0.000426603 0.000257094 8 6 -0.000188635 -0.000195386 0.000163990 9 16 0.002254350 0.000992430 -0.002746969 10 8 0.004042425 0.000950908 -0.002275498 11 6 0.000219919 0.000199934 -0.000057352 12 6 0.000129507 -0.000052721 -0.000192082 13 1 0.000114537 0.000046076 -0.000090347 14 1 -0.000031268 0.000006703 0.000038154 15 1 0.000054629 0.000014783 -0.000063497 16 1 -0.000014756 -0.000008278 0.000004814 17 1 0.000174831 0.000069200 -0.000055598 18 1 0.000105708 -0.000003189 -0.000158966 19 8 0.000610570 0.000216903 0.000124490 ------------------------------------------------------------------- Cartesian Forces: Max 0.004103829 RMS 0.001116078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006814 at pt 18 Maximum DWI gradient std dev = 0.039309906 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30495 NET REACTION COORDINATE UP TO THIS POINT = 0.30495 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171461 -1.274631 1.607357 2 6 0 0.196409 0.094712 1.503635 3 6 0 -0.999579 -1.408167 -0.493624 4 6 0 -0.449581 -2.055927 0.588345 5 1 0 -1.282505 -1.948713 -1.397892 6 1 0 0.758785 0.702576 2.213394 7 6 0 -1.471056 -0.005600 -0.370012 8 6 0 -0.825752 0.800630 0.700223 9 16 0 1.580284 0.127628 -0.434351 10 8 0 0.784537 -0.800571 -1.215004 11 6 0 -2.451182 0.451503 -1.162559 12 6 0 -1.162764 2.070461 0.972732 13 1 0 -2.858878 1.450336 -1.092808 14 1 0 -2.913107 -0.140913 -1.939350 15 1 0 -1.920546 2.617839 0.431996 16 1 0 -0.695623 2.654356 1.752242 17 1 0 -0.351237 -3.136668 0.609876 18 1 0 0.721656 -1.787712 2.396726 19 8 0 1.840539 1.515135 -0.614548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373491 0.000000 3 C 2.409001 2.770934 0.000000 4 C 1.426359 2.424934 1.375771 0.000000 5 H 3.405867 3.844689 1.090843 2.156478 0.000000 6 H 2.149786 1.090653 3.856815 3.422027 4.923169 7 C 2.866756 2.510191 1.484845 2.483082 2.206303 8 C 2.474678 1.479394 2.516797 2.883389 3.488495 9 S 2.849506 2.381592 3.002977 3.151852 3.665401 10 O 2.926827 2.922058 2.018076 2.520125 2.371569 11 C 4.186911 3.774338 2.452141 3.655034 2.679966 12 C 3.656849 2.456175 3.778582 4.205171 4.667757 13 H 4.888689 4.232495 3.462233 4.574370 3.759196 14 H 4.835184 4.645294 2.712498 4.015654 2.494028 15 H 4.572667 3.463536 4.232455 4.902272 4.960744 16 H 4.026135 2.722005 4.651924 4.858185 5.608567 17 H 2.176089 3.397137 2.150762 1.085421 2.511899 18 H 1.090445 2.148724 3.385384 2.171169 4.294382 19 O 3.937699 3.034381 4.077571 4.409544 4.729193 6 7 8 9 10 6 H 0.000000 7 C 3.485354 0.000000 8 C 2.193185 1.487221 0.000000 9 S 2.831250 3.054924 2.743938 0.000000 10 O 3.743531 2.536472 2.970685 1.450581 0.000000 11 C 4.665188 1.340791 2.496771 4.109488 3.469916 12 C 2.665089 2.491593 1.341757 3.644008 4.101341 13 H 4.957580 2.137343 2.787594 4.678598 4.284389 14 H 5.607098 2.135566 3.494410 4.746335 3.825232 15 H 3.744386 2.779873 2.138403 4.382638 4.660001 16 H 2.477380 3.490076 2.135411 4.042932 4.788731 17 H 4.306184 3.466664 3.966818 3.934058 3.174511 18 H 2.497303 3.954585 3.460073 3.524311 3.744728 19 O 3.134917 3.652272 3.057490 1.423158 2.614991 11 12 13 14 15 11 C 0.000000 12 C 2.973300 0.000000 13 H 1.081087 2.743686 0.000000 14 H 1.080618 4.053899 1.803233 0.000000 15 H 2.741750 1.079932 2.137418 3.770831 0.000000 16 H 4.053469 1.080180 3.771425 5.134064 1.801338 17 H 4.519543 5.282465 5.498000 4.694282 5.967305 18 H 5.267778 4.523748 5.956679 5.892792 5.500025 19 O 4.455389 3.442045 4.724134 5.205261 4.056719 16 17 18 19 16 H 0.000000 17 H 5.912662 0.000000 18 H 4.707017 2.482663 0.000000 19 O 3.651252 5.286054 4.607436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900351 1.0894498 0.9297426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8270879353 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= 0.000012 -0.000031 -0.000003 Rot= 1.000000 0.000009 -0.000027 0.000006 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) = 0.827339213942E-02 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.19D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.58D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163332 0.000108722 0.000590159 2 6 -0.003554044 -0.000276148 0.003944096 3 6 -0.006253931 -0.002116952 0.003075104 4 6 -0.000613857 -0.000482464 -0.000070885 5 1 -0.000585353 -0.000175525 0.000252006 6 1 -0.000245270 0.000004331 0.000250690 7 6 -0.000789857 -0.000663124 0.000568974 8 6 -0.000457630 -0.000385466 0.000374538 9 16 0.003617264 0.001439650 -0.004575822 10 8 0.006463797 0.001532351 -0.003611840 11 6 0.000336937 0.000401512 -0.000156217 12 6 0.000188945 -0.000032286 -0.000379822 13 1 0.000196743 0.000087506 -0.000151616 14 1 -0.000051812 0.000020479 0.000049672 15 1 0.000101426 0.000029024 -0.000113617 16 1 -0.000022290 -0.000009633 -0.000003079 17 1 0.000264394 0.000050334 -0.000076550 18 1 0.000193441 -0.000033471 -0.000193769 19 8 0.001047763 0.000501160 0.000227977 ------------------------------------------------------------------- Cartesian Forces: Max 0.006463797 RMS 0.001777858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005542 at pt 14 Maximum DWI gradient std dev = 0.025355497 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30493 NET REACTION COORDINATE UP TO THIS POINT = 0.60987 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172310 -1.273109 1.609873 2 6 0 0.182962 0.092594 1.518425 3 6 0 -1.022552 -1.416621 -0.481233 4 6 0 -0.452425 -2.057478 0.587014 5 1 0 -1.307336 -1.955570 -1.385615 6 1 0 0.747649 0.702567 2.224621 7 6 0 -1.474117 -0.008050 -0.367496 8 6 0 -0.827885 0.799047 0.701774 9 16 0 1.585354 0.129460 -0.441030 10 8 0 0.802934 -0.796101 -1.225078 11 6 0 -2.450027 0.453200 -1.163344 12 6 0 -1.162083 2.070475 0.971174 13 1 0 -2.850135 1.455301 -1.099745 14 1 0 -2.915417 -0.139837 -1.937593 15 1 0 -1.915998 2.619437 0.426407 16 1 0 -0.696479 2.654160 1.751848 17 1 0 -0.339680 -3.137208 0.606848 18 1 0 0.731282 -1.790325 2.390183 19 8 0 1.843640 1.516860 -0.613871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368803 0.000000 3 C 2.412678 2.780221 0.000000 4 C 1.432399 2.427767 1.369998 0.000000 5 H 3.409993 3.853494 1.090630 2.152330 0.000000 6 H 2.147610 1.090711 3.866034 3.426337 4.931781 7 C 2.867242 2.512516 1.483549 2.480947 2.203909 8 C 2.473633 1.479123 2.519243 2.883379 3.489267 9 S 2.858338 2.409882 3.032022 3.161031 3.688801 10 O 2.943156 2.949738 2.066579 2.539818 2.413168 11 C 4.188976 3.775520 2.449324 3.654815 2.675317 12 C 3.656241 2.453700 3.780052 4.206090 4.667397 13 H 4.890953 4.232193 3.459849 4.575346 3.754463 14 H 4.837651 4.647368 2.708154 4.014638 2.487466 15 H 4.573132 3.461657 4.232236 4.903201 4.958285 16 H 4.024722 2.718367 4.654485 4.859623 5.609494 17 H 2.177856 3.396432 2.147244 1.085781 2.510485 18 H 1.090343 2.146159 3.385354 2.173465 4.294173 19 O 3.939836 3.055008 4.103408 4.414740 4.752053 6 7 8 9 10 6 H 0.000000 7 C 3.487160 0.000000 8 C 2.193325 1.487400 0.000000 9 S 2.852349 3.063442 2.752830 0.000000 10 O 3.761580 2.557622 2.986105 1.443460 0.000000 11 C 4.665364 1.341092 2.495921 4.112280 3.485156 12 C 2.662589 2.491921 1.341937 3.648325 4.111213 13 H 4.956013 2.137992 2.786689 4.676037 4.292951 14 H 5.608183 2.135397 3.493644 4.750701 3.842459 15 H 3.742055 2.780149 2.138607 4.383139 4.667536 16 H 2.473405 3.490515 2.135736 4.048406 4.797356 17 H 4.306199 3.468129 3.967550 3.933818 3.184698 18 H 2.498438 3.955386 3.462163 3.525732 3.750164 19 O 3.149810 3.659721 3.063205 1.421782 2.608914 11 12 13 14 15 11 C 0.000000 12 C 2.971623 0.000000 13 H 1.080897 2.741653 0.000000 14 H 1.080621 4.052232 1.802974 0.000000 15 H 2.739540 1.080054 2.134705 3.768412 0.000000 16 H 4.051851 1.080244 3.769227 5.132453 1.801451 17 H 4.525282 5.284794 5.505087 4.700301 5.971290 18 H 5.270833 4.528156 5.961563 5.895097 5.505498 19 O 4.457450 3.442852 4.719256 5.210135 4.053731 16 17 18 19 16 H 0.000000 17 H 5.914243 0.000000 18 H 4.711626 2.478172 0.000000 19 O 3.652709 5.283691 4.604254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2866955 1.0826883 0.9258021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4050083949 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000048 -0.000031 0.000023 Rot= 1.000000 0.000018 -0.000020 0.000019 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) = 0.707168045074E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.05D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175337 0.000042892 0.000681509 2 6 -0.004271014 -0.000444963 0.004581624 3 6 -0.007167693 -0.002406931 0.003708699 4 6 -0.000674854 -0.000560201 0.000026104 5 1 -0.000751213 -0.000220945 0.000349650 6 1 -0.000344697 -0.000005105 0.000337746 7 6 -0.001188868 -0.000827083 0.000881163 8 6 -0.000788784 -0.000548829 0.000634347 9 16 0.004605748 0.001857719 -0.005569407 10 8 0.007572787 0.001530578 -0.004564227 11 6 0.000419338 0.000576368 -0.000254443 12 6 0.000223425 0.000003466 -0.000550802 13 1 0.000261701 0.000120836 -0.000199493 14 1 -0.000063730 0.000037759 0.000051188 15 1 0.000141346 0.000043345 -0.000159220 16 1 -0.000024862 -0.000006084 -0.000015403 17 1 0.000276376 0.000037258 -0.000078600 18 1 0.000219340 -0.000042623 -0.000192475 19 8 0.001380320 0.000812544 0.000332041 ------------------------------------------------------------------- Cartesian Forces: Max 0.007572787 RMS 0.002123162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003904 at pt 67 Maximum DWI gradient std dev = 0.014371766 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30496 NET REACTION COORDINATE UP TO THIS POINT = 0.91483 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173038 -1.272311 1.612276 2 6 0 0.169384 0.090475 1.532816 3 6 0 -1.044707 -1.424444 -0.468985 4 6 0 -0.454903 -2.059131 0.586448 5 1 0 -1.334929 -1.963279 -1.371570 6 1 0 0.734337 0.702094 2.237440 7 6 0 -1.478055 -0.010673 -0.364339 8 6 0 -0.830801 0.797170 0.703981 9 16 0 1.590844 0.131568 -0.447833 10 8 0 0.820951 -0.792475 -1.235884 11 6 0 -2.448754 0.455182 -1.164325 12 6 0 -1.161382 2.070595 0.969298 13 1 0 -2.840320 1.460894 -1.107438 14 1 0 -2.917735 -0.138242 -1.936108 15 1 0 -1.910693 2.621384 0.419850 16 1 0 -0.697245 2.654178 1.750995 17 1 0 -0.329646 -3.137839 0.604265 18 1 0 0.740068 -1.792690 2.384489 19 8 0 1.847067 1.519048 -0.613025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365105 0.000000 3 C 2.416133 2.788584 0.000000 4 C 1.437261 2.430257 1.365517 0.000000 5 H 3.413904 3.862165 1.090519 2.148830 0.000000 6 H 2.145731 1.090755 3.874519 3.429931 4.940752 7 C 2.867900 2.514654 1.482393 2.479318 2.201743 8 C 2.472943 1.478768 2.521343 2.883326 3.490292 9 S 2.867943 2.438279 3.060677 3.170801 3.715080 10 O 2.960076 2.978227 2.113811 2.559905 2.457033 11 C 4.191365 3.776536 2.447006 3.655464 2.670676 12 C 3.656380 2.451401 3.781212 4.207175 4.667110 13 H 4.893627 4.231702 3.457892 4.577122 3.749791 14 H 4.840457 4.649306 2.704625 4.014804 2.480875 15 H 4.574350 3.459901 4.231865 4.904518 4.955787 16 H 4.024171 2.715000 4.656630 4.861089 5.610523 17 H 2.179214 3.396063 2.144505 1.086101 2.508806 18 H 1.090243 2.144140 3.385756 2.175293 4.294496 19 O 3.942845 3.075723 4.128831 4.420539 4.777770 6 7 8 9 10 6 H 0.000000 7 C 3.488835 0.000000 8 C 2.193215 1.487567 0.000000 9 S 2.875725 3.073328 2.762981 0.000000 10 O 3.782224 2.579968 3.003053 1.437919 0.000000 11 C 4.665301 1.341362 2.495054 4.115390 3.500391 12 C 2.659836 2.492096 1.342121 3.652784 4.121848 13 H 4.954004 2.138567 2.785666 4.673050 4.301055 14 H 5.609127 2.135277 3.492902 4.755528 3.859548 15 H 3.739451 2.780261 2.138844 4.383243 4.675229 16 H 2.469147 3.490807 2.136014 4.053857 4.806847 17 H 4.306321 3.469323 3.968046 3.934998 3.195427 18 H 2.499120 3.956225 3.463974 3.528262 3.756870 19 O 3.167133 3.668559 3.070275 1.420578 2.604612 11 12 13 14 15 11 C 0.000000 12 C 2.969719 0.000000 13 H 1.080748 2.739233 0.000000 14 H 1.080623 4.050324 1.802755 0.000000 15 H 2.737069 1.080152 2.131561 3.765662 0.000000 16 H 4.049995 1.080298 3.766608 5.130587 1.801521 17 H 4.530819 5.287042 5.511964 4.706302 5.975145 18 H 5.274049 4.532466 5.966451 5.897820 5.510934 19 O 4.459800 3.443648 4.713748 5.215410 4.050029 16 17 18 19 16 H 0.000000 17 H 5.915875 0.000000 18 H 4.716123 2.474452 0.000000 19 O 3.653851 5.282657 4.601972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831080 1.0756690 0.9215849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9592083171 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000105 -0.000028 0.000049 Rot= 1.000000 0.000029 -0.000011 0.000033 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) = 0.573025622725E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162001 -0.000073015 0.000701907 2 6 -0.004552985 -0.000575106 0.004712017 3 6 -0.007275541 -0.002403561 0.003956043 4 6 -0.000653747 -0.000592811 0.000161326 5 1 -0.000847720 -0.000243518 0.000425969 6 1 -0.000418912 -0.000018938 0.000395576 7 6 -0.001540623 -0.000915870 0.001148793 8 6 -0.001110088 -0.000672585 0.000887170 9 16 0.005162546 0.002128712 -0.006066226 10 8 0.007894544 0.001329998 -0.005065935 11 6 0.000479432 0.000707493 -0.000338503 12 6 0.000241110 0.000042021 -0.000692103 13 1 0.000305837 0.000139623 -0.000228729 14 1 -0.000064519 0.000056171 0.000042736 15 1 0.000170702 0.000052897 -0.000193580 16 1 -0.000021845 0.000001392 -0.000031638 17 1 0.000251052 0.000023705 -0.000070109 18 1 0.000215272 -0.000043695 -0.000171362 19 8 0.001603484 0.001057087 0.000426647 ------------------------------------------------------------------- Cartesian Forces: Max 0.007894544 RMS 0.002258061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002573 at pt 45 Maximum DWI gradient std dev = 0.009801907 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30498 NET REACTION COORDINATE UP TO THIS POINT = 1.21981 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173651 -1.272107 1.614580 2 6 0 0.155751 0.088254 1.546739 3 6 0 -1.065936 -1.431671 -0.456828 4 6 0 -0.457092 -2.060856 0.586513 5 1 0 -1.364560 -1.971580 -1.355976 6 1 0 0.719177 0.701145 2.251536 7 6 0 -1.482842 -0.013437 -0.360553 8 6 0 -0.834518 0.795017 0.706845 9 16 0 1.596652 0.133895 -0.454807 10 8 0 0.838624 -0.789538 -1.247194 11 6 0 -2.447349 0.457416 -1.165502 12 6 0 -1.160654 2.070820 0.967110 13 1 0 -2.829602 1.466958 -1.115705 14 1 0 -2.919856 -0.136084 -1.935069 15 1 0 -1.904736 2.623591 0.412415 16 1 0 -0.697804 2.654492 1.749565 17 1 0 -0.321096 -3.138581 0.602128 18 1 0 0.748047 -1.794833 2.379601 19 8 0 1.850800 1.521619 -0.611998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362170 0.000000 3 C 2.419249 2.795885 0.000000 4 C 1.441139 2.432342 1.362030 0.000000 5 H 3.417537 3.870403 1.090480 2.145865 0.000000 6 H 2.144070 1.090789 3.882108 3.432864 4.949703 7 C 2.868688 2.516563 1.481373 2.478109 2.199815 8 C 2.472527 1.478367 2.523059 2.883217 3.491452 9 S 2.878217 2.466670 3.088749 3.181060 3.743516 10 O 2.977383 3.007141 2.159713 2.580235 2.502614 11 C 4.194013 3.777389 2.445234 3.656826 2.666221 12 C 3.657151 2.449380 3.782065 4.208397 4.666831 13 H 4.896577 4.231048 3.456398 4.579501 3.745347 14 H 4.843587 4.651094 2.701992 4.016009 2.474538 15 H 4.576173 3.458357 4.231349 4.906121 4.953240 16 H 4.024405 2.712060 4.658370 4.862627 5.611550 17 H 2.180266 3.395901 2.142363 1.086384 2.506966 18 H 1.090151 2.142543 3.386406 2.176761 4.295216 19 O 3.946566 3.096428 4.153714 4.426841 4.805671 6 7 8 9 10 6 H 0.000000 7 C 3.490347 0.000000 8 C 2.192909 1.487702 0.000000 9 S 2.901038 3.084456 2.774365 0.000000 10 O 3.804933 2.603396 3.021338 1.433602 0.000000 11 C 4.665023 1.341611 2.494169 4.118700 3.515563 12 C 2.656977 2.492112 1.342303 3.657357 4.133026 13 H 4.951628 2.139062 2.784521 4.669643 4.308706 14 H 5.609917 2.135217 3.492176 4.760558 3.876383 15 H 3.736721 2.780177 2.139098 4.382964 4.682924 16 H 2.464828 3.490949 2.136259 4.059210 4.816900 17 H 4.306531 3.470293 3.968345 3.937508 3.206703 18 H 2.499428 3.957105 3.465537 3.531853 3.764633 19 O 3.186467 3.678693 3.078673 1.419534 2.601811 11 12 13 14 15 11 C 0.000000 12 C 2.967607 0.000000 13 H 1.080635 2.736450 0.000000 14 H 1.080620 4.048192 1.802567 0.000000 15 H 2.734330 1.080232 2.127986 3.762573 0.000000 16 H 4.047921 1.080342 3.763585 5.128485 1.801558 17 H 4.536151 5.289228 5.518564 4.712314 5.978840 18 H 5.277399 4.536689 5.971266 5.900960 5.516299 19 O 4.462395 3.444424 4.707746 5.220886 4.045716 16 17 18 19 16 H 0.000000 17 H 5.917619 0.000000 18 H 4.720585 2.471464 0.000000 19 O 3.654554 5.282868 4.600498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2793631 1.0684709 0.9171455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4971634061 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000150 -0.000024 0.000067 Rot= 1.000000 0.000038 -0.000002 0.000045 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) = 0.435151029535E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.91D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134063 -0.000184340 0.000683755 2 6 -0.004557515 -0.000672841 0.004554636 3 6 -0.006950384 -0.002255306 0.003970719 4 6 -0.000605995 -0.000595456 0.000285151 5 1 -0.000881724 -0.000246004 0.000477108 6 1 -0.000463921 -0.000033623 0.000423440 7 6 -0.001811470 -0.000947831 0.001351351 8 6 -0.001382308 -0.000752653 0.001100939 9 16 0.005380418 0.002269712 -0.006254249 10 8 0.007773120 0.001088715 -0.005220680 11 6 0.000524441 0.000787126 -0.000402043 12 6 0.000249715 0.000075234 -0.000795318 13 1 0.000329575 0.000145624 -0.000240802 14 1 -0.000055593 0.000072508 0.000027224 15 1 0.000188560 0.000056790 -0.000215009 16 1 -0.000014082 0.000010931 -0.000049509 17 1 0.000211765 0.000012021 -0.000057705 18 1 0.000197302 -0.000040815 -0.000144768 19 8 0.001734033 0.001210209 0.000505760 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773120 RMS 0.002265552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004284525 Current lowest Hessian eigenvalue = 0.0000522963 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001590 at pt 45 Maximum DWI gradient std dev = 0.007474771 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 1.52481 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174145 -1.272375 1.616800 2 6 0 0.142129 0.085882 1.560172 3 6 0 -1.086242 -1.438362 -0.444724 4 6 0 -0.459084 -2.062635 0.587091 5 1 0 -1.395477 -1.980209 -1.339118 6 1 0 0.702586 0.699738 2.266540 7 6 0 -1.488408 -0.016308 -0.356177 8 6 0 -0.839011 0.792622 0.710339 9 16 0 1.602693 0.136400 -0.461978 10 8 0 0.856005 -0.787137 -1.258824 11 6 0 -2.445799 0.459846 -1.166865 12 6 0 -1.159892 2.071144 0.964639 13 1 0 -2.818197 1.473308 -1.124345 14 1 0 -2.921576 -0.133379 -1.934614 15 1 0 -1.898266 2.625955 0.404253 16 1 0 -0.698044 2.655153 1.747482 17 1 0 -0.313888 -3.139441 0.600400 18 1 0 0.755305 -1.796787 2.375411 19 8 0 1.854811 1.524481 -0.610791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359813 0.000000 3 C 2.421985 2.802110 0.000000 4 C 1.444227 2.434023 1.359296 0.000000 5 H 3.420847 3.877995 1.090488 2.143340 0.000000 6 H 2.142578 1.090820 3.888744 3.435219 4.958301 7 C 2.869569 2.518231 1.480478 2.477239 2.198116 8 C 2.472320 1.477949 2.524398 2.883058 3.492638 9 S 2.889068 2.494973 3.116175 3.191743 3.773384 10 O 2.994930 3.036201 2.204354 2.600722 2.549321 11 C 4.196843 3.778089 2.443988 3.658731 2.662089 12 C 3.658427 2.447690 3.782640 4.209727 4.666504 13 H 4.899669 4.230261 3.455340 4.582283 3.741262 14 H 4.846993 4.652730 2.700223 4.018070 2.468679 15 H 4.578443 3.457070 4.230700 4.907907 4.950645 16 H 4.025328 2.709637 4.659756 4.864271 5.612494 17 H 2.181096 3.395853 2.140673 1.086632 2.505071 18 H 1.090067 2.141271 3.387171 2.177959 4.296188 19 O 3.950848 3.117038 4.178015 4.433557 4.835047 6 7 8 9 10 6 H 0.000000 7 C 3.491678 0.000000 8 C 2.192466 1.487797 0.000000 9 S 2.927858 3.096679 2.786911 0.000000 10 O 3.829168 2.627778 3.040776 1.430184 0.000000 11 C 4.664563 1.341841 2.493272 4.122108 3.530628 12 C 2.654152 2.491974 1.342480 3.662014 4.144562 13 H 4.948981 2.139481 2.783267 4.665868 4.315953 14 H 5.610555 2.135214 3.491466 4.765548 3.892841 15 H 3.734012 2.779891 2.139351 4.382346 4.690526 16 H 2.460656 3.490954 2.136483 4.064385 4.827246 17 H 4.306801 3.471094 3.968495 3.941201 3.218493 18 H 2.499454 3.958020 3.466892 3.536390 3.773222 19 O 3.207313 3.689983 3.088313 1.418619 2.600219 11 12 13 14 15 11 C 0.000000 12 C 2.965325 0.000000 13 H 1.080552 2.733357 0.000000 14 H 1.080610 4.045877 1.802406 0.000000 15 H 2.731343 1.080298 2.124025 3.759174 0.000000 16 H 4.045669 1.080376 3.760212 5.126191 1.801568 17 H 4.541271 5.291369 5.524831 4.718341 5.982350 18 H 5.280832 4.540831 5.975929 5.904464 5.521553 19 O 4.465189 3.445178 4.701421 5.226364 4.040934 16 17 18 19 16 H 0.000000 17 H 5.919517 0.000000 18 H 4.725070 2.469121 0.000000 19 O 3.654715 5.284166 4.599689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755393 1.0611548 0.9125322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0251396387 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000180 -0.000020 0.000079 Rot= 1.000000 0.000046 0.000006 0.000055 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) = 0.299572709298E-02 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096496 -0.000267119 0.000647357 2 6 -0.004396470 -0.000739292 0.004254279 3 6 -0.006432960 -0.002051819 0.003853032 4 6 -0.000562864 -0.000579331 0.000379136 5 1 -0.000868410 -0.000234359 0.000503811 6 1 -0.000482091 -0.000046670 0.000426673 7 6 -0.001992992 -0.000939542 0.001484735 8 6 -0.001586152 -0.000790926 0.001260410 9 16 0.005362847 0.002312456 -0.006244588 10 8 0.007424958 0.000874865 -0.005143421 11 6 0.000557303 0.000815440 -0.000442888 12 6 0.000253549 0.000098227 -0.000857158 13 1 0.000336078 0.000141632 -0.000239365 14 1 -0.000040054 0.000084419 0.000008432 15 1 0.000195970 0.000055688 -0.000224158 16 1 -0.000003300 0.000020444 -0.000066554 17 1 0.000171403 0.000003032 -0.000045274 18 1 0.000175033 -0.000036375 -0.000119805 19 8 0.001791655 0.001279228 0.000565344 ------------------------------------------------------------------- Cartesian Forces: Max 0.007424958 RMS 0.002200281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000932 at pt 45 Maximum DWI gradient std dev = 0.005964869 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 1.82982 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174505 -1.273003 1.618954 2 6 0 0.128571 0.083344 1.573120 3 6 0 -1.105703 -1.444592 -0.432652 4 6 0 -0.460977 -2.064453 0.588083 5 1 0 -1.427020 -1.988943 -1.321293 6 1 0 0.684980 0.697913 2.282105 7 6 0 -1.494664 -0.019259 -0.351272 8 6 0 -0.844217 0.790029 0.714411 9 16 0 1.608905 0.139047 -0.469355 10 8 0 0.873155 -0.785132 -1.270648 11 6 0 -2.444101 0.462397 -1.168393 12 6 0 -1.159088 2.071550 0.961933 13 1 0 -2.806324 1.479755 -1.133174 14 1 0 -2.922733 -0.130204 -1.934826 15 1 0 -1.891428 2.628379 0.395553 16 1 0 -0.697873 2.656172 1.744726 17 1 0 -0.307846 -3.140405 0.599031 18 1 0 0.761946 -1.798578 2.371787 19 8 0 1.859070 1.527554 -0.609410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357899 0.000000 3 C 2.424348 2.807338 0.000000 4 C 1.446695 2.435344 1.357129 0.000000 5 H 3.423814 3.884825 1.090525 2.141181 0.000000 6 H 2.141230 1.090846 3.894455 3.437091 4.966307 7 C 2.870503 2.519663 1.479692 2.476634 2.196627 8 C 2.472265 1.477533 2.525403 2.882863 3.493770 9 S 2.900418 2.523133 3.142985 3.202811 3.804074 10 O 3.012628 3.065236 2.247889 2.621345 2.596638 11 C 4.199764 3.778653 2.443201 3.661005 2.658364 12 C 3.660079 2.446339 3.782984 4.211133 4.666102 13 H 4.902777 4.229373 3.454655 4.585279 3.737610 14 H 4.850590 4.654218 2.699211 4.020775 2.463431 15 H 4.581001 3.456047 4.229938 4.909779 4.948019 16 H 4.026820 2.707748 4.660854 4.866029 5.613307 17 H 2.181765 3.395861 2.139329 1.086850 2.503210 18 H 1.089987 2.140249 3.387963 2.178951 4.297284 19 O 3.955564 3.137484 4.201758 4.440622 4.865276 6 7 8 9 10 6 H 0.000000 7 C 3.492829 0.000000 8 C 2.191938 1.487853 0.000000 9 S 2.955757 3.109846 2.800516 0.000000 10 O 3.854463 2.652995 3.061202 1.427412 0.000000 11 C 4.663963 1.342055 2.492373 4.125539 3.545557 12 C 2.651475 2.491705 1.342649 3.666734 4.156327 13 H 4.946171 2.139828 2.781933 4.661802 4.322867 14 H 5.611049 2.135260 3.490775 4.770308 3.908814 15 H 3.731442 2.779416 2.139591 4.381458 4.698000 16 H 2.456794 3.490846 2.136692 4.069312 4.837683 17 H 4.307102 3.471767 3.968542 3.945908 3.230754 18 H 2.499287 3.958953 3.468075 3.541726 3.782429 19 O 3.229187 3.702268 3.099065 1.417797 2.599573 11 12 13 14 15 11 C 0.000000 12 C 2.962924 0.000000 13 H 1.080492 2.730033 0.000000 14 H 1.080594 4.043436 1.802266 0.000000 15 H 2.728159 1.080355 2.119758 3.755533 0.000000 16 H 4.043294 1.080401 3.756571 5.123767 1.801559 17 H 4.546159 5.293466 5.530714 4.724339 5.985650 18 H 5.284280 4.544882 5.980365 5.908235 5.526648 19 O 4.468143 3.445914 4.694945 5.231684 4.035840 16 17 18 19 16 H 0.000000 17 H 5.921574 0.000000 18 H 4.729595 2.467310 0.000000 19 O 3.654271 5.286369 4.599388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717005 1.0537618 0.9077839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5478283077 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 0.000013 0.000063 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) = 0.169651393918E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.41D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051185 -0.000317177 0.000603517 2 6 -0.004143282 -0.000775122 0.003896157 3 6 -0.005858967 -0.001839291 0.003663366 4 6 -0.000537332 -0.000551459 0.000443229 5 1 -0.000824438 -0.000214777 0.000509857 6 1 -0.000479097 -0.000056836 0.000412560 7 6 -0.002091889 -0.000904653 0.001555067 8 6 -0.001717495 -0.000793688 0.001362681 9 16 0.005199106 0.002288008 -0.006102079 10 8 0.006975451 0.000706691 -0.004931583 11 6 0.000578147 0.000798265 -0.000461843 12 6 0.000254197 0.000109084 -0.000878856 13 1 0.000329626 0.000130808 -0.000228820 14 1 -0.000021531 0.000090739 -0.000010053 15 1 0.000195007 0.000051077 -0.000223010 16 1 0.000008542 0.000028243 -0.000080590 17 1 0.000135155 -0.000003137 -0.000034347 18 1 0.000152724 -0.000031437 -0.000099120 19 8 0.001794891 0.001284662 0.000603866 ------------------------------------------------------------------- Cartesian Forces: Max 0.006975451 RMS 0.002095775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 34 Maximum DWI gradient std dev = 0.005102282 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 2.13485 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174702 -1.273896 1.621057 2 6 0 0.115121 0.080656 1.585608 3 6 0 -1.124431 -1.450432 -0.420602 4 6 0 -0.462872 -2.066297 0.589420 5 1 0 -1.458688 -1.997619 -1.302767 6 1 0 0.666732 0.695717 2.297942 7 6 0 -1.501512 -0.022261 -0.345905 8 6 0 -0.850054 0.787288 0.718990 9 16 0 1.615246 0.141812 -0.476928 10 8 0 0.890143 -0.783410 -1.282594 11 6 0 -2.442260 0.464984 -1.170056 12 6 0 -1.158240 2.072013 0.959055 13 1 0 -2.794182 1.486130 -1.142050 14 1 0 -2.923229 -0.126683 -1.935716 15 1 0 -1.884361 2.630778 0.386510 16 1 0 -0.697238 2.657519 1.741337 17 1 0 -0.302813 -3.141454 0.597975 18 1 0 0.768055 -1.800226 2.368599 19 8 0 1.863545 1.530771 -0.607872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356324 0.000000 3 C 2.426373 2.811689 0.000000 4 C 1.448681 2.436364 1.355394 0.000000 5 H 3.426439 3.890862 1.090576 2.139331 0.000000 6 H 2.140010 1.090869 3.899321 3.438571 4.973588 7 C 2.871450 2.520880 1.479000 2.476224 2.195326 8 C 2.472313 1.477132 2.526133 2.882646 3.494803 9 S 2.912205 2.551112 3.169267 3.214253 3.835134 10 O 3.030449 3.094164 2.290515 2.642137 2.644185 11 C 4.202678 3.779099 2.442780 3.663483 2.655078 12 C 3.661978 2.445306 3.783149 4.212573 4.665621 13 H 4.905790 4.228418 3.454266 4.588325 3.734418 14 H 4.854267 4.655565 2.698807 4.023900 2.458843 15 H 4.583702 3.455269 4.229089 4.911650 4.945393 16 H 4.028743 2.706363 4.661731 4.867881 5.613972 17 H 2.182314 3.395892 2.138249 1.087040 2.501445 18 H 1.089913 2.139419 3.388732 2.179783 4.298404 19 O 3.960615 3.157717 4.225003 4.447991 4.895881 6 7 8 9 10 6 H 0.000000 7 C 3.493809 0.000000 8 C 2.191373 1.487875 0.000000 9 S 2.984357 3.123823 2.815060 0.000000 10 O 3.880459 2.678944 3.082485 1.425100 0.000000 11 C 4.663269 1.342251 2.491485 4.128949 3.560345 12 C 2.649025 2.491333 1.342805 3.671505 4.168249 13 H 4.943301 2.140113 2.780554 4.657535 4.329527 14 H 5.611419 2.135341 3.490110 4.774716 3.924240 15 H 3.729090 2.778781 2.139810 4.380380 4.705364 16 H 2.453342 3.490653 2.136892 4.073949 4.848084 17 H 4.307411 3.472341 3.968518 3.951482 3.243464 18 H 2.498998 3.959877 3.469109 3.547713 3.792101 19 O 3.251681 3.715393 3.110780 1.417041 2.599653 11 12 13 14 15 11 C 0.000000 12 C 2.960467 0.000000 13 H 1.080450 2.726574 0.000000 14 H 1.080572 4.040935 1.802144 0.000000 15 H 2.724851 1.080407 2.115299 3.751742 0.000000 16 H 4.040856 1.080419 3.752765 5.121283 1.801536 17 H 4.550776 5.295505 5.536167 4.730224 5.988712 18 H 5.287663 4.548809 5.984507 5.912145 5.531527 19 O 4.471231 3.446649 4.688471 5.236748 4.030584 16 17 18 19 16 H 0.000000 17 H 5.923760 0.000000 18 H 4.734135 2.465920 0.000000 19 O 3.653211 5.289316 4.599459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2678961 1.0463135 0.9029291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0683571008 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000203 -0.000014 0.000086 Rot= 1.000000 0.000057 0.000019 0.000068 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) = 0.471296915634E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000788 -0.000338670 0.000558087 2 6 -0.003843869 -0.000783444 0.003525975 3 6 -0.005295613 -0.001638256 0.003437405 4 6 -0.000532354 -0.000516149 0.000483847 5 1 -0.000763690 -0.000191962 0.000500290 6 1 -0.000461162 -0.000063802 0.000387693 7 6 -0.002121383 -0.000853313 0.001572611 8 6 -0.001781795 -0.000768992 0.001411926 9 16 0.004954746 0.002219505 -0.005868448 10 8 0.006494802 0.000582795 -0.004654384 11 6 0.000585880 0.000744792 -0.000461352 12 6 0.000251506 0.000108078 -0.000864651 13 1 0.000314391 0.000115896 -0.000213080 14 1 -0.000003202 0.000091400 -0.000025610 15 1 0.000187991 0.000044499 -0.000213964 16 1 0.000019715 0.000033302 -0.000090313 17 1 0.000104010 -0.000006917 -0.000025009 18 1 0.000131737 -0.000026501 -0.000082820 19 8 0.001759077 0.001247737 0.000621798 ------------------------------------------------------------------- Cartesian Forces: Max 0.006494802 RMS 0.001971909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 34 Maximum DWI gradient std dev = 0.004729873 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 2.43989 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174700 -1.274973 1.623123 2 6 0 0.101817 0.077842 1.597660 3 6 0 -1.142546 -1.455949 -0.408571 4 6 0 -0.464870 -2.068151 0.591056 5 1 0 -1.490136 -2.006135 -1.283762 6 1 0 0.648150 0.693203 2.313824 7 6 0 -1.508854 -0.025294 -0.340150 8 6 0 -0.856425 0.784448 0.723999 9 16 0 1.621696 0.144678 -0.484674 10 8 0 0.907039 -0.781876 -1.294640 11 6 0 -2.440294 0.467520 -1.171819 12 6 0 -1.157352 2.072505 0.956081 13 1 0 -2.781935 1.492291 -1.150879 14 1 0 -2.923041 -0.122973 -1.937231 15 1 0 -1.877182 2.633091 0.377317 16 1 0 -0.696123 2.659129 1.737406 17 1 0 -0.298683 -3.142565 0.597211 18 1 0 0.773684 -1.801745 2.365744 19 8 0 1.868208 1.534086 -0.606200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355016 0.000000 3 C 2.428099 2.815301 0.000000 4 C 1.450291 2.437145 1.353990 0.000000 5 H 3.428740 3.896135 1.090634 2.137746 0.000000 6 H 2.138911 1.090889 3.903445 3.439741 4.980092 7 C 2.872366 2.521905 1.478390 2.475946 2.194193 8 C 2.472419 1.476754 2.526649 2.882414 3.495718 9 S 2.924382 2.578879 3.195126 3.226076 3.866269 10 O 3.048410 3.122963 2.332443 2.663172 2.691723 11 C 4.205493 3.779443 2.442629 3.666014 2.652226 12 C 3.664002 2.444546 3.783184 4.214001 4.665077 13 H 4.908617 4.227429 3.454091 4.591283 3.731674 14 H 4.857903 4.656775 2.698850 4.027227 2.454901 15 H 4.586416 3.454702 4.228187 4.913450 4.942814 16 H 4.030949 2.705416 4.662443 4.869782 5.614499 17 H 2.182771 3.395928 2.137376 1.087208 2.499819 18 H 1.089843 2.138740 3.389445 2.180484 4.299483 19 O 3.965937 3.177701 4.247824 4.455647 4.926533 6 7 8 9 10 6 H 0.000000 7 C 3.494636 0.000000 8 C 2.190803 1.487870 0.000000 9 S 3.013347 3.138490 2.830420 0.000000 10 O 3.906903 2.705551 3.104525 1.423124 0.000000 11 C 4.662524 1.342431 2.490624 4.132331 3.575012 12 C 2.646843 2.490889 1.342948 3.676330 4.180304 13 H 4.940465 2.140346 2.779172 4.653156 4.336016 14 H 5.611686 2.135447 3.489478 4.778723 3.939110 15 H 3.727000 2.778028 2.140004 4.379198 4.712677 16 H 2.450346 3.490401 2.137082 4.078283 4.858389 17 H 4.307710 3.472829 3.968448 3.957814 3.256642 18 H 2.498643 3.960760 3.470011 3.554232 3.802148 19 O 3.274472 3.729208 3.123301 1.416330 2.600284 11 12 13 14 15 11 C 0.000000 12 C 2.958019 0.000000 13 H 1.080422 2.723086 0.000000 14 H 1.080548 4.038445 1.802038 0.000000 15 H 2.721510 1.080453 2.110779 3.747912 0.000000 16 H 4.038424 1.080430 3.748908 5.118810 1.801505 17 H 4.555072 5.297457 5.541142 4.735883 5.991512 18 H 5.290895 4.552566 5.988300 5.916050 5.536127 19 O 4.474447 3.447409 4.682120 5.241522 4.025303 16 17 18 19 16 H 0.000000 17 H 5.926015 0.000000 18 H 4.738622 2.464849 0.000000 19 O 3.651575 5.292889 4.599804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2641640 1.0388162 0.8979870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5885750747 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 0.000024 0.000072 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) = -0.672097053894E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058132 -0.000338610 0.000514754 2 6 -0.003526191 -0.000769144 0.003166085 3 6 -0.004771259 -0.001455795 0.003196123 4 6 -0.000546041 -0.000476620 0.000508620 5 1 -0.000695961 -0.000168844 0.000480029 6 1 -0.000433616 -0.000067748 0.000356992 7 6 -0.002096094 -0.000792554 0.001548262 8 6 -0.001789229 -0.000724964 0.001415683 9 16 0.004673606 0.002122678 -0.005573803 10 8 0.006021194 0.000496159 -0.004355538 11 6 0.000579421 0.000665489 -0.000444587 12 6 0.000244455 0.000096981 -0.000820588 13 1 0.000293794 0.000098974 -0.000195033 14 1 0.000012654 0.000087151 -0.000036797 15 1 0.000176946 0.000037153 -0.000199339 16 1 0.000028995 0.000035293 -0.000095225 17 1 0.000077231 -0.000008969 -0.000016760 18 1 0.000112161 -0.000021839 -0.000069972 19 8 0.001696066 0.001185209 0.000621095 ------------------------------------------------------------------- Cartesian Forces: Max 0.006021194 RMS 0.001840356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000099 at pt 33 Maximum DWI gradient std dev = 0.004680252 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 2.74494 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174452 -1.276171 1.625168 2 6 0 0.088693 0.074937 1.609298 3 6 0 -1.160156 -1.461197 -0.396562 4 6 0 -0.467070 -2.070005 0.592966 5 1 0 -1.521147 -2.014428 -1.264451 6 1 0 0.629483 0.690422 2.329575 7 6 0 -1.516597 -0.028337 -0.334078 8 6 0 -0.863231 0.781551 0.729353 9 16 0 1.628249 0.147626 -0.492568 10 8 0 0.923919 -0.780454 -1.306796 11 6 0 -2.438236 0.469926 -1.173643 12 6 0 -1.156435 2.072995 0.953089 13 1 0 -2.769719 1.498127 -1.159601 14 1 0 -2.922210 -0.119238 -1.939267 15 1 0 -1.869992 2.635278 0.368156 16 1 0 -0.694554 2.660913 1.733063 17 1 0 -0.295409 -3.143719 0.596746 18 1 0 0.778841 -1.803143 2.363156 19 8 0 1.873031 1.537463 -0.604419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353920 0.000000 3 C 2.429569 2.818299 0.000000 4 C 1.451608 2.437741 1.352842 0.000000 5 H 3.430740 3.900701 1.090692 2.136390 0.000000 6 H 2.137926 1.090905 3.906929 3.440668 4.985824 7 C 2.873218 2.522763 1.477850 2.475748 2.193210 8 C 2.472547 1.476403 2.527007 2.882172 3.496513 9 S 2.936925 2.606406 3.220673 3.238307 3.897304 10 O 3.066570 3.151651 2.373881 2.684565 2.739130 11 C 4.208127 3.779702 2.442658 3.668468 2.649776 12 C 3.666041 2.444011 3.783131 4.215372 4.664496 13 H 4.911192 4.226440 3.454058 4.594045 3.729339 14 H 4.861379 4.657849 2.699190 4.030559 2.451550 15 H 4.589037 3.454305 4.227265 4.915122 4.940330 16 H 4.033292 2.704823 4.663034 4.871669 5.614905 17 H 2.183154 3.395960 2.136664 1.087356 2.498357 18 H 1.089777 2.138176 3.390087 2.181074 4.300479 19 O 3.971494 3.197403 4.270292 4.463589 4.957017 6 7 8 9 10 6 H 0.000000 7 C 3.495329 0.000000 8 C 2.190254 1.487848 0.000000 9 S 3.042474 3.153750 2.846476 0.000000 10 O 3.933620 2.732761 3.127246 1.421401 0.000000 11 C 4.661765 1.342592 2.489808 4.135704 3.589606 12 C 2.644943 2.490404 1.343076 3.681227 4.192508 13 H 4.937744 2.140536 2.777827 4.648754 4.342414 14 H 5.611870 2.135566 3.488889 4.782346 3.953471 15 H 3.725185 2.777204 2.140172 4.378007 4.720024 16 H 2.447802 3.490114 2.137262 4.082335 4.868594 17 H 4.307988 3.473232 3.968344 3.964849 3.270361 18 H 2.498260 3.961572 3.470787 3.561201 3.812544 19 O 3.297303 3.743580 3.136476 1.415654 2.601324 11 12 13 14 15 11 C 0.000000 12 C 2.955644 0.000000 13 H 1.080405 2.719673 0.000000 14 H 1.080521 4.036034 1.801944 0.000000 15 H 2.718234 1.080496 2.106339 3.744159 0.000000 16 H 4.036062 1.080436 3.745116 5.116415 1.801467 17 H 4.558993 5.299288 5.545602 4.741195 5.994028 18 H 5.293901 4.556098 5.991702 5.919811 5.540391 19 O 4.477798 3.448229 4.675992 5.246028 4.020114 16 17 18 19 16 H 0.000000 17 H 5.928262 0.000000 18 H 4.742965 2.464014 0.000000 19 O 3.649446 5.297018 4.600370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605323 1.0312652 0.8929686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1093763626 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 0.000028 0.000074 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) = -0.173149533475E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119213 -0.000324289 0.000476123 2 6 -0.003206912 -0.000737651 0.002826217 3 6 -0.004294383 -0.001292704 0.002951837 4 6 -0.000574580 -0.000435666 0.000524244 5 1 -0.000627362 -0.000146974 0.000453113 6 1 -0.000400455 -0.000069084 0.000323717 7 6 -0.002029652 -0.000727156 0.001492095 8 6 -0.001751473 -0.000668816 0.001382677 9 16 0.004383215 0.002008113 -0.005241244 10 8 0.005574069 0.000439026 -0.004060089 11 6 0.000558449 0.000570615 -0.000414916 12 6 0.000231815 0.000078286 -0.000753550 13 1 0.000270311 0.000081514 -0.000176474 14 1 0.000024735 0.000079176 -0.000043251 15 1 0.000163384 0.000029886 -0.000181123 16 1 0.000035694 0.000034461 -0.000095517 17 1 0.000053740 -0.000009969 -0.000009017 18 1 0.000093760 -0.000017651 -0.000059413 19 8 0.001614855 0.001108883 0.000604572 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574069 RMS 0.001708006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 18 Maximum DWI gradient std dev = 0.004811027 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 3.04999 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173909 -1.277440 1.627216 2 6 0 0.075785 0.071974 1.620531 3 6 0 -1.177354 -1.466216 -0.384582 4 6 0 -0.469567 -2.071850 0.595146 5 1 0 -1.551586 -2.022466 -1.244969 6 1 0 0.610938 0.687428 2.345050 7 6 0 -1.524654 -0.031371 -0.327762 8 6 0 -0.870376 0.778637 0.734967 9 16 0 1.634912 0.150644 -0.500581 10 8 0 0.940865 -0.779075 -1.319095 11 6 0 -2.436130 0.472130 -1.175487 12 6 0 -1.155511 2.073452 0.950160 13 1 0 -2.757647 1.503550 -1.168182 14 1 0 -2.920830 -0.115636 -1.941688 15 1 0 -1.862884 2.637311 0.359191 16 1 0 -0.692589 2.662774 1.728460 17 1 0 -0.293001 -3.144907 0.596619 18 1 0 0.783503 -1.804432 2.360806 19 8 0 1.877989 1.540881 -0.602558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352994 0.000000 3 C 2.430819 2.820792 0.000000 4 C 1.452692 2.438197 1.351896 0.000000 5 H 3.432469 3.904627 1.090747 2.135236 0.000000 6 H 2.137051 1.090917 3.909868 3.441405 4.990819 7 C 2.873977 2.523476 1.477372 2.475586 2.192363 8 C 2.472669 1.476082 2.527251 2.881922 3.497195 9 S 2.949827 2.633664 3.246003 3.250989 3.928141 10 O 3.085018 3.180260 2.415021 2.706456 2.786365 11 C 4.210516 3.779889 2.442792 3.670742 2.647689 12 C 3.668003 2.443645 3.783024 4.216644 4.663906 13 H 4.913469 4.225478 3.454108 4.596533 3.727367 14 H 4.864594 4.658788 2.699695 4.033732 2.448723 15 H 4.591480 3.454037 4.226357 4.916626 4.937992 16 H 4.035636 2.704494 4.663529 4.873479 5.615214 17 H 2.183475 3.395986 2.136081 1.087488 2.497070 18 H 1.089715 2.137702 3.390650 2.181570 4.301371 19 O 3.977275 3.216793 4.292466 4.471838 4.987195 6 7 8 9 10 6 H 0.000000 7 C 3.495905 0.000000 8 C 2.189744 1.487813 0.000000 9 S 3.071526 3.169519 2.863115 0.000000 10 O 3.960485 2.760541 3.150593 1.419875 0.000000 11 C 4.661025 1.342736 2.489049 4.139110 3.604196 12 C 2.643317 2.489906 1.343189 3.686232 4.204905 13 H 4.935202 2.140691 2.776557 4.644418 4.348809 14 H 5.611989 2.135688 3.488348 4.785653 3.967424 15 H 3.723638 2.776359 2.140315 4.376905 4.727510 16 H 2.445682 3.489813 2.137430 4.086157 4.878739 17 H 4.308237 3.473552 3.968212 3.972576 3.284745 18 H 2.497877 3.962289 3.471442 3.568579 3.823322 19 O 3.319969 3.758386 3.150159 1.415006 2.602657 11 12 13 14 15 11 C 0.000000 12 C 2.953403 0.000000 13 H 1.080395 2.716432 0.000000 14 H 1.080494 4.033763 1.801861 0.000000 15 H 2.715116 1.080536 2.102114 3.740590 0.000000 16 H 4.033827 1.080439 3.741497 5.114157 1.801426 17 H 4.562491 5.300961 5.549518 4.746048 5.996245 18 H 5.296616 4.559351 5.994684 5.923307 5.544268 19 O 4.481305 3.449158 4.670165 5.250331 4.015128 16 17 18 19 16 H 0.000000 17 H 5.930421 0.000000 18 H 4.747066 2.463349 0.000000 19 O 3.646939 5.301682 4.601146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570216 1.0236482 0.8878780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6309740846 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 0.000030 0.000075 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) = -0.270805276864E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182229 -0.000302142 0.000443980 2 6 -0.002895745 -0.000694045 0.002509786 3 6 -0.003864295 -0.001147263 0.002711691 4 6 -0.000613619 -0.000395729 0.000535841 5 1 -0.000561292 -0.000127011 0.000422483 6 1 -0.000364446 -0.000068257 0.000289894 7 6 -0.001933765 -0.000660422 0.001412976 8 6 -0.001679880 -0.000606491 0.001321625 9 16 0.004099739 0.001883064 -0.004888902 10 8 0.005161859 0.000404413 -0.003780636 11 6 0.000523661 0.000469244 -0.000375583 12 6 0.000212625 0.000054733 -0.000670533 13 1 0.000245587 0.000064527 -0.000158353 14 1 0.000032587 0.000068798 -0.000045378 15 1 0.000148332 0.000023171 -0.000160915 16 1 0.000039591 0.000031397 -0.000091841 17 1 0.000032662 -0.000010480 -0.000001358 18 1 0.000076327 -0.000014085 -0.000050208 19 8 0.001522301 0.001026578 0.000575431 ------------------------------------------------------------------- Cartesian Forces: Max 0.005161859 RMS 0.001578968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005023537 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 3.35504 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173017 -1.278749 1.629296 2 6 0 0.063126 0.068984 1.631361 3 6 0 -1.194208 -1.471039 -0.372642 4 6 0 -0.472455 -2.073682 0.597612 5 1 0 -1.581372 -2.030232 -1.225426 6 1 0 0.592695 0.684271 2.360122 7 6 0 -1.532944 -0.034378 -0.321272 8 6 0 -0.877768 0.775740 0.740761 9 16 0 1.641700 0.153718 -0.508688 10 8 0 0.957953 -0.777683 -1.331582 11 6 0 -2.434031 0.474075 -1.177306 12 6 0 -1.154614 2.073848 0.947372 13 1 0 -2.745818 1.508497 -1.176593 14 1 0 -2.919031 -0.112303 -1.944343 15 1 0 -1.855947 2.639175 0.350573 16 1 0 -0.690313 2.664612 1.723755 17 1 0 -0.291506 -3.146128 0.596893 18 1 0 0.787616 -1.805623 2.358696 19 8 0 1.883060 1.544321 -0.600648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352207 0.000000 3 C 2.431879 2.822868 0.000000 4 C 1.453590 2.438545 1.351111 0.000000 5 H 3.433955 3.907980 1.090795 2.134257 0.000000 6 H 2.136279 1.090924 3.912337 3.441990 4.995123 7 C 2.874626 2.524064 1.476948 2.475428 2.191637 8 C 2.472765 1.475789 2.527413 2.881662 3.497775 9 S 2.963102 2.660618 3.271195 3.264179 3.958730 10 O 3.103867 3.208830 2.456034 2.729005 2.833429 11 C 4.212612 3.780013 2.442972 3.672762 2.645921 12 C 3.669813 2.443402 3.782886 4.217781 4.663330 13 H 4.915419 4.224567 3.454195 4.598694 3.725710 14 H 4.867469 4.659591 2.700263 4.036617 2.446349 15 H 4.593686 3.453859 4.225493 4.917936 4.935840 16 H 4.037866 2.704348 4.663947 4.875151 5.615445 17 H 2.183745 3.396002 2.135602 1.087605 2.495962 18 H 1.089657 2.137300 3.391133 2.181984 4.302149 19 O 3.983293 3.235837 4.314389 4.480427 5.016977 6 7 8 9 10 6 H 0.000000 7 C 3.496380 0.000000 8 C 2.189282 1.487770 0.000000 9 S 3.100318 3.185729 2.880235 0.000000 10 O 3.987405 2.788871 3.174524 1.418510 0.000000 11 C 4.660327 1.342861 2.488360 4.142615 3.618875 12 C 2.641945 2.489419 1.343285 3.691392 4.217558 13 H 4.932886 2.140817 2.775390 4.640240 4.355291 14 H 5.612056 2.135807 3.487859 4.788752 3.981108 15 H 3.722336 2.775534 2.140437 4.375998 4.735251 16 H 2.443936 3.489515 2.137582 4.089826 4.888892 17 H 4.308451 3.473785 3.968054 3.981028 3.299954 18 H 2.497513 3.962895 3.471981 3.576363 3.834557 19 O 3.342287 3.773516 3.164217 1.414386 2.604187 11 12 13 14 15 11 C 0.000000 12 C 2.951345 0.000000 13 H 1.080389 2.713444 0.000000 14 H 1.080468 4.031680 1.801787 0.000000 15 H 2.712240 1.080571 2.098222 3.737301 0.000000 16 H 4.031769 1.080439 3.738144 5.112083 1.801383 17 H 4.565530 5.302447 5.552876 4.750354 5.998156 18 H 5.298995 4.562279 5.997234 5.926442 5.547722 19 O 4.485000 3.450250 4.664708 5.254522 4.010449 16 17 18 19 16 H 0.000000 17 H 5.932417 0.000000 18 H 4.750835 2.462805 0.000000 19 O 3.644194 5.306897 4.602156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2536460 1.0159489 0.8827141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1531315042 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000204 -0.000031 0.000093 Rot= 1.000000 0.000067 0.000031 0.000075 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) = -0.360488689500E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245319 -0.000277215 0.000419281 2 6 -0.002598213 -0.000642638 0.002217397 3 6 -0.003476719 -0.001017126 0.002479671 4 6 -0.000658930 -0.000358770 0.000546794 5 1 -0.000499410 -0.000109141 0.000390099 6 1 -0.000327423 -0.000065686 0.000256740 7 6 -0.001818100 -0.000594701 0.001318518 8 6 -0.001584568 -0.000542581 0.001240614 9 16 0.003831793 0.001752707 -0.004530948 10 8 0.004786537 0.000386366 -0.003522047 11 6 0.000476736 0.000368720 -0.000329556 12 6 0.000186456 0.000028912 -0.000578080 13 1 0.000220650 0.000048701 -0.000141067 14 1 0.000036370 0.000057261 -0.000044006 15 1 0.000132446 0.000017226 -0.000139963 16 1 0.000040794 0.000026847 -0.000085095 17 1 0.000013449 -0.000010909 0.000006426 18 1 0.000059785 -0.000011244 -0.000041703 19 8 0.001423665 0.000943271 0.000536926 ------------------------------------------------------------------- Cartesian Forces: Max 0.004786537 RMS 0.001455691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005254471 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 3.66009 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171720 -1.280077 1.631446 2 6 0 0.050757 0.065994 1.641775 3 6 0 -1.210763 -1.475683 -0.360758 4 6 0 -0.475824 -2.075505 0.600390 5 1 0 -1.610439 -2.037713 -1.205921 6 1 0 0.574918 0.681005 2.374672 7 6 0 -1.541394 -0.037343 -0.314674 8 6 0 -0.885322 0.772887 0.746656 9 16 0 1.648633 0.156836 -0.516865 10 8 0 0.975262 -0.776227 -1.344303 11 6 0 -2.432001 0.475718 -1.179055 12 6 0 -1.153785 2.074155 0.944796 13 1 0 -2.734327 1.512925 -1.184802 14 1 0 -2.916966 -0.109347 -1.947083 15 1 0 -1.849276 2.640855 0.342433 16 1 0 -0.687830 2.666342 1.719102 17 1 0 -0.291004 -3.147393 0.597648 18 1 0 0.791113 -1.806734 2.356856 19 8 0 1.888223 1.547773 -0.598718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351534 0.000000 3 C 2.432776 2.824596 0.000000 4 C 1.454337 2.438809 1.350454 0.000000 5 H 3.435224 3.910823 1.090835 2.133434 0.000000 6 H 2.135602 1.090926 3.914401 3.442453 4.998786 7 C 2.875158 2.524543 1.476571 2.475254 2.191020 8 C 2.472822 1.475527 2.527517 2.881391 3.498260 9 S 2.976782 2.687227 3.296306 3.277945 3.989035 10 O 3.123239 3.237392 2.497059 2.752381 2.880338 11 C 4.214391 3.780085 2.443153 3.674478 2.644433 12 C 3.671420 2.443238 3.782733 4.218759 4.662787 13 H 4.917034 4.223723 3.454283 4.600497 3.724326 14 H 4.869955 4.660260 2.700820 4.039130 2.444367 15 H 4.595616 3.453740 4.224696 4.919040 4.933908 16 H 4.039892 2.704311 4.664295 4.876635 5.615613 17 H 2.183970 3.396007 2.135208 1.087709 2.495027 18 H 1.089603 2.136956 3.391538 2.182325 4.302812 19 O 3.989580 3.254499 4.336084 4.489401 5.046290 6 7 8 9 10 6 H 0.000000 7 C 3.496767 0.000000 8 C 2.188876 1.487725 0.000000 9 S 3.128675 3.202320 2.897746 0.000000 10 O 4.014296 2.817736 3.199005 1.417282 0.000000 11 C 4.659686 1.342969 2.487747 4.146294 3.633746 12 C 2.640800 2.488962 1.343366 3.696771 4.230543 13 H 4.930826 2.140921 2.774348 4.636319 4.361961 14 H 5.612083 2.135917 3.487426 4.791771 3.994685 15 H 3.721252 2.774766 2.140539 4.375398 4.743368 16 H 2.442512 3.489231 2.137716 4.093437 4.899143 17 H 4.308627 3.473934 3.967872 3.990271 3.316177 18 H 2.497180 3.963383 3.472409 3.584581 3.846353 19 O 3.364091 3.788871 3.178526 1.413793 2.605834 11 12 13 14 15 11 C 0.000000 12 C 2.949505 0.000000 13 H 1.080385 2.710771 0.000000 14 H 1.080444 4.029821 1.801720 0.000000 15 H 2.709669 1.080601 2.094752 3.734361 0.000000 16 H 4.029923 1.080439 3.735128 5.110226 1.801340 17 H 4.568093 5.303722 5.555674 4.754057 5.999763 18 H 5.301011 4.564849 5.999350 5.929154 5.550730 19 O 4.488922 3.451569 4.659686 5.258705 4.006181 16 17 18 19 16 H 0.000000 17 H 5.934193 0.000000 18 H 4.754199 2.462348 0.000000 19 O 3.641364 5.312712 4.603454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504144 1.0081503 0.8774718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6753550218 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000210 -0.000042 0.000102 Rot= 1.000000 0.000068 0.000031 0.000074 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) = -0.442626899331E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306687 -0.000253115 0.000402163 2 6 -0.002317406 -0.000586863 0.001948621 3 6 -0.003126544 -0.000900053 0.002257841 4 6 -0.000706586 -0.000326155 0.000558893 5 1 -0.000442375 -0.000093322 0.000357180 6 1 -0.000290603 -0.000061740 0.000224999 7 6 -0.001690391 -0.000531695 0.001215140 8 6 -0.001474102 -0.000480435 0.001146791 9 16 0.003583167 0.001620894 -0.004178230 10 8 0.004446326 0.000379893 -0.003284666 11 6 0.000420090 0.000274490 -0.000279487 12 6 0.000153532 0.000003036 -0.000481938 13 1 0.000196137 0.000034489 -0.000124719 14 1 0.000036628 0.000045601 -0.000040101 15 1 0.000116157 0.000012112 -0.000119221 16 1 0.000039624 0.000021539 -0.000076246 17 1 -0.000004145 -0.000011506 0.000014382 18 1 0.000044175 -0.000009181 -0.000033516 19 8 0.001323003 0.000862010 0.000492114 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446326 RMS 0.001339596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005461164 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 3.96514 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169966 -1.281415 1.633708 2 6 0 0.038720 0.063032 1.651757 3 6 0 -1.227041 -1.480161 -0.348953 4 6 0 -0.479757 -2.077326 0.603517 5 1 0 -1.638727 -2.044900 -1.186552 6 1 0 0.557764 0.677682 2.388583 7 6 0 -1.549934 -0.040251 -0.308033 8 6 0 -0.892958 0.770098 0.752580 9 16 0 1.655734 0.159983 -0.525092 10 8 0 0.992856 -0.774663 -1.357302 11 6 0 -2.430106 0.477033 -1.180688 12 6 0 -1.153077 2.074353 0.942497 13 1 0 -2.723271 1.516809 -1.192765 14 1 0 -2.914794 -0.106843 -1.949765 15 1 0 -1.842971 2.642340 0.334889 16 1 0 -0.685257 2.667891 1.714640 17 1 0 -0.291591 -3.148721 0.598978 18 1 0 0.793912 -1.807788 2.355336 19 8 0 1.893460 1.551228 -0.596798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350958 0.000000 3 C 2.433531 2.826028 0.000000 4 C 1.454960 2.439007 1.349903 0.000000 5 H 3.436299 3.913208 1.090866 2.132748 0.000000 6 H 2.135013 1.090924 3.916110 3.442815 5.001861 7 C 2.875570 2.524928 1.476237 2.475051 2.190502 8 C 2.472833 1.475292 2.527579 2.881108 3.498660 9 S 2.990912 2.713449 3.321369 3.292360 4.019019 10 O 3.143261 3.265967 2.538196 2.776748 2.927095 11 C 4.215843 3.780111 2.443309 3.675867 2.643191 12 C 3.672790 2.443121 3.782576 4.219562 4.662290 13 H 4.918315 4.222956 3.454353 4.601933 3.723177 14 H 4.872027 4.660800 2.701317 4.041220 2.442725 15 H 4.597249 3.453655 4.223982 4.919935 4.932212 16 H 4.041655 2.704328 4.664578 4.877900 5.615730 17 H 2.184155 3.395998 2.134885 1.087803 2.494257 18 H 1.089553 2.136658 3.391868 2.182602 4.303362 19 O 3.996180 3.272734 4.357554 4.498813 5.075066 6 7 8 9 10 6 H 0.000000 7 C 3.497078 0.000000 8 C 2.188525 1.487677 0.000000 9 S 3.156430 3.219241 2.915565 0.000000 10 O 4.041072 2.847122 3.224001 1.416173 0.000000 11 C 4.659111 1.343060 2.487214 4.150231 3.648918 12 C 2.639854 2.488548 1.343432 3.702438 4.243936 13 H 4.929034 2.141005 2.773443 4.632758 4.368926 14 H 5.612076 2.136015 3.487050 4.794853 4.008332 15 H 3.720359 2.774079 2.140626 4.375225 4.751982 16 H 2.441359 3.488969 2.137830 4.097101 4.909590 17 H 4.308764 3.474001 3.967667 4.000392 3.333615 18 H 2.496885 3.963753 3.472731 3.593289 3.858835 19 O 3.385213 3.804360 3.192979 1.413229 2.607532 11 12 13 14 15 11 C 0.000000 12 C 2.947906 0.000000 13 H 1.080382 2.708451 0.000000 14 H 1.080423 4.028206 1.801659 0.000000 15 H 2.707444 1.080626 2.091763 3.731817 0.000000 16 H 4.028310 1.080439 3.732492 5.108606 1.801296 17 H 4.570181 5.304778 5.557930 4.757133 6.001076 18 H 5.302657 4.567045 6.001045 5.931409 5.553288 19 O 4.493112 3.453184 4.655166 5.262987 4.002435 16 17 18 19 16 H 0.000000 17 H 5.935710 0.000000 18 H 4.757114 2.461953 0.000000 19 O 3.638608 5.319196 4.605116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2473311 1.0002372 0.8721440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1970608897 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 0.000030 0.000073 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) = -0.517712827263E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364646 -0.000232074 0.000392070 2 6 -0.002055100 -0.000529373 0.001702848 3 6 -0.002809021 -0.000794294 0.002047195 4 6 -0.000753046 -0.000298589 0.000572597 5 1 -0.000390325 -0.000079428 0.000324468 6 1 -0.000254824 -0.000056755 0.000195147 7 6 -0.001556702 -0.000472611 0.001108091 8 6 -0.001355456 -0.000422301 0.001046199 9 16 0.003354659 0.001490554 -0.003838818 10 8 0.004137430 0.000380890 -0.003066385 11 6 0.000356594 0.000190187 -0.000227714 12 6 0.000114731 -0.000021151 -0.000386834 13 1 0.000172449 0.000022170 -0.000109302 14 1 0.000034097 0.000034595 -0.000034585 15 1 0.000099786 0.000007809 -0.000099394 16 1 0.000036516 0.000016091 -0.000066205 17 1 -0.000020167 -0.000012379 0.000022390 18 1 0.000029604 -0.000007893 -0.000025479 19 8 0.001223421 0.000784553 0.000443713 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137430 RMS 0.001231426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005611984 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 4.27019 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167701 -1.282765 1.636130 2 6 0 0.027060 0.060118 1.661280 3 6 0 -1.243044 -1.484479 -0.337257 4 6 0 -0.484325 -2.079159 0.607035 5 1 0 -1.666166 -2.051778 -1.167422 6 1 0 0.541384 0.674354 2.401743 7 6 0 -1.558502 -0.043089 -0.301408 8 6 0 -0.900607 0.767392 0.758468 9 16 0 1.663025 0.163149 -0.533352 10 8 0 1.010788 -0.772954 -1.370612 11 6 0 -2.428416 0.478006 -1.182159 12 6 0 -1.152549 2.074423 0.940528 13 1 0 -2.712745 1.520139 -1.200427 14 1 0 -2.912673 -0.104835 -1.952266 15 1 0 -1.837142 2.643617 0.328038 16 1 0 -0.682721 2.669207 1.710490 17 1 0 -0.293363 -3.150137 0.600981 18 1 0 0.795930 -1.808813 2.354199 19 8 0 1.898757 1.554678 -0.594915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350462 0.000000 3 C 2.434162 2.827206 0.000000 4 C 1.455479 2.439151 1.349439 0.000000 5 H 3.437201 3.915185 1.090887 2.132180 0.000000 6 H 2.134506 1.090917 3.917507 3.443093 5.004399 7 C 2.875869 2.525233 1.475941 2.474814 2.190070 8 C 2.472795 1.475084 2.527607 2.880812 3.498979 9 S 3.005547 2.739234 3.346396 3.307498 4.048637 10 O 3.164049 3.294556 2.579505 2.802253 2.973678 11 C 4.216977 3.780098 2.443422 3.676928 2.642168 12 C 3.673912 2.443027 3.782420 4.220188 4.661844 13 H 4.919278 4.222270 3.454390 4.603012 3.722232 14 H 4.873686 4.661219 2.701728 4.042877 2.441383 15 H 4.598584 3.453585 4.223357 4.920627 4.930758 16 H 4.043121 2.704358 4.664797 4.878930 5.615803 17 H 2.184306 3.395975 2.134621 1.087887 2.493638 18 H 1.089505 2.136399 3.392130 2.182825 4.303808 19 O 4.003149 3.290498 4.378787 4.508718 5.103231 6 7 8 9 10 6 H 0.000000 7 C 3.497322 0.000000 8 C 2.188228 1.487630 0.000000 9 S 3.183424 3.236443 2.933618 0.000000 10 O 4.067641 2.877004 3.249474 1.415171 0.000000 11 C 4.658607 1.343136 2.486761 4.154513 3.664497 12 C 2.639081 2.488184 1.343484 3.708469 4.257811 13 H 4.927508 2.141074 2.772678 4.629662 4.376292 14 H 5.612044 2.136101 3.486728 4.798140 4.022220 15 H 3.719628 2.773488 2.140698 4.375601 4.761206 16 H 2.440431 3.488735 2.137924 4.100935 4.920329 17 H 4.308860 3.473994 3.967441 4.011487 3.352460 18 H 2.496632 3.964011 3.472957 3.602560 3.872130 19 O 3.405495 3.819901 3.207476 1.412697 2.609227 11 12 13 14 15 11 C 0.000000 12 C 2.946555 0.000000 13 H 1.080379 2.706498 0.000000 14 H 1.080404 4.026843 1.801604 0.000000 15 H 2.705582 1.080645 2.089280 3.729685 0.000000 16 H 4.026939 1.080439 3.730253 5.107228 1.801254 17 H 4.571812 5.305612 5.559673 4.759593 6.002112 18 H 5.303940 4.568868 6.002341 5.933206 5.555406 19 O 4.497611 3.455169 4.651213 5.267471 3.999322 16 17 18 19 16 H 0.000000 17 H 5.936950 0.000000 18 H 4.759562 2.461602 0.000000 19 O 3.636082 5.326429 4.607231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2443969 0.9921985 0.8667231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7177154270 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000236 -0.000067 0.000131 Rot= 1.000000 0.000068 0.000029 0.000072 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) = -0.586272784420E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417651 -0.000215150 0.000387896 2 6 -0.001812418 -0.000472221 0.001479593 3 6 -0.002520210 -0.000698535 0.001848209 4 6 -0.000795164 -0.000276155 0.000587329 5 1 -0.000343167 -0.000067339 0.000292436 6 1 -0.000220722 -0.000051056 0.000167508 7 6 -0.001421701 -0.000418226 0.001001497 8 6 -0.001234154 -0.000369534 0.000943754 9 16 0.003145378 0.001363961 -0.003518400 10 8 0.003855116 0.000386021 -0.002864011 11 6 0.000289276 0.000117824 -0.000176274 12 6 0.000071503 -0.000042418 -0.000296417 13 1 0.000149864 0.000011875 -0.000094808 14 1 0.000029562 0.000024758 -0.000028240 15 1 0.000083627 0.000004261 -0.000080989 16 1 0.000031946 0.000010967 -0.000055739 17 1 -0.000034528 -0.000013512 0.000030237 18 1 0.000016204 -0.000007319 -0.000017578 19 8 0.001127238 0.000711799 0.000393996 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855116 RMS 0.001131454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005683469 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 4.57522 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164881 -1.284136 1.638760 2 6 0 0.015825 0.057274 1.670321 3 6 0 -1.258754 -1.488635 -0.325710 4 6 0 -0.489589 -2.081020 0.610983 5 1 0 -1.692679 -2.058333 -1.148641 6 1 0 0.525916 0.671073 2.414049 7 6 0 -1.567037 -0.045847 -0.294851 8 6 0 -0.908203 0.764780 0.764264 9 16 0 1.670527 0.166321 -0.541633 10 8 0 1.029091 -0.771072 -1.384251 11 6 0 -2.426995 0.478639 -1.183428 12 6 0 -1.152263 2.074353 0.938931 13 1 0 -2.702844 1.522923 -1.207724 14 1 0 -2.910749 -0.103337 -1.954481 15 1 0 -1.831900 2.644674 0.321960 16 1 0 -0.680347 2.670257 1.706748 17 1 0 -0.296407 -3.151670 0.603748 18 1 0 0.797088 -1.809839 2.353515 19 8 0 1.904100 1.558117 -0.593095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350035 0.000000 3 C 2.434686 2.828166 0.000000 4 C 1.455912 2.439250 1.349047 0.000000 5 H 3.437952 3.916800 1.090900 2.131717 0.000000 6 H 2.134072 1.090905 3.918630 3.443300 5.006454 7 C 2.876066 2.525467 1.475679 2.474543 2.189713 8 C 2.472713 1.474900 2.527610 2.880506 3.499226 9 S 3.020745 2.764537 3.371378 3.323426 4.077830 10 O 3.185700 3.323142 2.621000 2.829012 3.020030 11 C 4.217812 3.780052 2.443488 3.677677 2.641337 12 C 3.674789 2.442942 3.782266 4.220641 4.661448 13 H 4.919949 4.221661 3.454392 4.603759 3.721467 14 H 4.874954 4.661526 2.702043 4.044114 2.440304 15 H 4.599635 3.453520 4.222821 4.921130 4.929536 16 H 4.044287 2.704378 4.664957 4.879725 5.615837 17 H 2.184427 3.395937 2.134406 1.087963 2.493156 18 H 1.089461 2.136174 3.392331 2.183002 4.304160 19 O 4.010544 3.307743 4.399755 4.519167 5.130708 6 7 8 9 10 6 H 0.000000 7 C 3.497509 0.000000 8 C 2.187982 1.487584 0.000000 9 S 3.209511 3.253880 2.951841 0.000000 10 O 4.093904 2.907339 3.275373 1.414267 0.000000 11 C 4.658170 1.343198 2.486385 4.159222 3.680576 12 C 2.638456 2.487871 1.343523 3.714942 4.272227 13 H 4.926233 2.141128 2.772049 4.627139 4.384166 14 H 5.611990 2.136174 3.486460 4.801765 4.036505 15 H 3.719036 2.772996 2.140759 4.376645 4.771137 16 H 2.439688 3.488530 2.137998 4.105060 4.931450 17 H 4.308918 3.473920 3.967196 4.023653 3.372881 18 H 2.496422 3.964165 3.473097 3.612476 3.886355 19 O 3.424785 3.835420 3.221933 1.412198 2.610880 11 12 13 14 15 11 C 0.000000 12 C 2.945446 0.000000 13 H 1.080375 2.704904 0.000000 14 H 1.080388 4.025723 1.801553 0.000000 15 H 2.704078 1.080660 2.087296 3.727958 0.000000 16 H 4.025802 1.080440 3.728407 5.106087 1.801213 17 H 4.573023 5.306237 5.560951 4.761476 6.002895 18 H 5.304886 4.570335 6.003270 5.934563 5.557111 19 O 4.502461 3.457595 4.647897 5.272246 3.996953 16 17 18 19 16 H 0.000000 17 H 5.937916 0.000000 18 H 4.761552 2.461286 0.000000 19 O 3.633937 5.334488 4.609893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416093 0.9840289 0.8612029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2369463262 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000256 -0.000080 0.000150 Rot= 1.000000 0.000068 0.000027 0.000070 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) = -0.648843315099E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464371 -0.000202461 0.000388189 2 6 -0.001590159 -0.000417023 0.001278516 3 6 -0.002257067 -0.000611908 0.001661199 4 6 -0.000830237 -0.000258382 0.000601814 5 1 -0.000300698 -0.000056877 0.000261441 6 1 -0.000188821 -0.000044964 0.000142310 7 6 -0.001288938 -0.000368988 0.000898466 8 6 -0.001114460 -0.000322765 0.000843283 9 16 0.002953591 0.001242823 -0.003220647 10 8 0.003594462 0.000392646 -0.002674141 11 6 0.000221080 0.000058111 -0.000126937 12 6 0.000025724 -0.000060029 -0.000213285 13 1 0.000128598 0.000003616 -0.000081259 14 1 0.000023775 0.000016366 -0.000021684 15 1 0.000067990 0.000001398 -0.000064332 16 1 0.000026393 0.000006460 -0.000045450 17 1 -0.000047081 -0.000014797 0.000037657 18 1 0.000004105 -0.000007354 -0.000009895 19 8 0.001036116 0.000644127 0.000344756 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594462 RMS 0.001039608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005662351 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 4.88025 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161472 -1.285540 1.641643 2 6 0 0.005053 0.054516 1.678858 3 6 0 -1.274142 -1.492628 -0.314354 4 6 0 -0.495585 -2.082925 0.615395 5 1 0 -1.718183 -2.064548 -1.130326 6 1 0 0.511480 0.667888 2.425416 7 6 0 -1.575485 -0.048515 -0.288413 8 6 0 -0.915691 0.762271 0.769921 9 16 0 1.678255 0.169486 -0.549927 10 8 0 1.047774 -0.768997 -1.398214 11 6 0 -2.425901 0.478946 -1.184454 12 6 0 -1.152280 2.074137 0.937736 13 1 0 -2.693659 1.525177 -1.214585 14 1 0 -2.909151 -0.102338 -1.956328 15 1 0 -1.827351 2.645498 0.316711 16 1 0 -0.678256 2.671025 1.703490 17 1 0 -0.300788 -3.153345 0.607355 18 1 0 0.797316 -1.810899 2.353354 19 8 0 1.909480 1.561538 -0.591360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349667 0.000000 3 C 2.435118 2.828938 0.000000 4 C 1.456273 2.439312 1.348716 0.000000 5 H 3.438570 3.918097 1.090905 2.131343 0.000000 6 H 2.133703 1.090891 3.919518 3.443447 5.008084 7 C 2.876172 2.525643 1.475447 2.474243 2.189423 8 C 2.472591 1.474739 2.527589 2.880191 3.499405 9 S 3.036562 2.789320 3.396288 3.340196 4.106527 10 O 3.208283 3.351689 2.662647 2.857094 3.066062 11 C 4.218381 3.779978 2.443507 3.678146 2.640674 12 C 3.675439 2.442857 3.782115 4.220937 4.661099 13 H 4.920359 4.221126 3.454358 4.604210 3.720857 14 H 4.875868 4.661734 2.702265 4.044970 2.439458 15 H 4.600426 3.453453 4.222365 4.921462 4.928526 16 H 4.045167 2.704374 4.665060 4.880303 5.615836 17 H 2.184521 3.395884 2.134233 1.088031 2.492794 18 H 1.089419 2.135977 3.392478 2.183138 4.304428 19 O 4.018419 3.324433 4.420420 4.530199 5.157415 6 7 8 9 10 6 H 0.000000 7 C 3.497645 0.000000 8 C 2.187782 1.487539 0.000000 9 S 3.234569 3.271505 2.970177 0.000000 10 O 4.119757 2.938068 3.301634 1.413453 0.000000 11 C 4.657797 1.343247 2.486079 4.164432 3.697225 12 C 2.637958 2.487608 1.343551 3.721930 4.287227 13 H 4.925187 2.141171 2.771544 4.625289 4.392638 14 H 5.611920 2.136236 3.486239 4.805845 4.051319 15 H 3.718562 2.772601 2.140810 4.378467 4.781850 16 H 2.439099 3.488351 2.138053 4.109590 4.943026 17 H 4.308939 3.473792 3.966936 4.036969 3.395003 18 H 2.496254 3.964230 3.473162 3.623123 3.901610 19 O 3.442957 3.850848 3.236279 1.411733 2.612460 11 12 13 14 15 11 C 0.000000 12 C 2.944561 0.000000 13 H 1.080371 2.703644 0.000000 14 H 1.080375 4.024829 1.801506 0.000000 15 H 2.702907 1.080670 2.085780 3.726607 0.000000 16 H 4.024885 1.080441 3.726926 5.105164 1.801174 17 H 4.573864 5.306671 5.561822 4.762843 6.003453 18 H 5.305526 4.571477 6.003874 5.935523 5.558441 19 O 4.507693 3.460530 4.645279 5.277388 3.995430 16 17 18 19 16 H 0.000000 17 H 5.938627 0.000000 18 H 4.763117 2.460997 0.000000 19 O 3.632310 5.343438 4.613197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2389636 0.9757299 0.8555796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7546160789 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000279 -0.000093 0.000171 Rot= 1.000000 0.000067 0.000024 0.000068 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) = -0.705953159917E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503697 -0.000193401 0.000391320 2 6 -0.001388918 -0.000365091 0.001099359 3 6 -0.002017261 -0.000533852 0.001486518 4 6 -0.000856119 -0.000244397 0.000614335 5 1 -0.000262686 -0.000047932 0.000231796 6 1 -0.000159577 -0.000038804 0.000119695 7 6 -0.001161129 -0.000324993 0.000801174 8 6 -0.000999581 -0.000282064 0.000747655 9 16 0.002777308 0.001128442 -0.002947488 10 8 0.003350874 0.000398738 -0.002493743 11 6 0.000154708 0.000010753 -0.000081156 12 6 -0.000020505 -0.000073695 -0.000139099 13 1 0.000108839 -0.000002702 -0.000068725 14 1 0.000017381 0.000009507 -0.000015357 15 1 0.000053196 -0.000000854 -0.000049614 16 1 0.000020303 0.000002720 -0.000035755 17 1 -0.000057675 -0.000016064 0.000044357 18 1 -0.000006590 -0.000007846 -0.000002562 19 8 0.000951130 0.000581534 0.000297288 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350874 RMS 0.000955562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005545602 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 5.18528 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157449 -1.286992 1.644820 2 6 0 -0.005226 0.051855 1.686882 3 6 0 -1.289170 -1.496455 -0.303239 4 6 0 -0.502330 -2.084887 0.620293 5 1 0 -1.742599 -2.070410 -1.112589 6 1 0 0.498161 0.664840 2.435786 7 6 0 -1.583798 -0.051087 -0.282132 8 6 0 -0.923026 0.759867 0.775400 9 16 0 1.686224 0.172634 -0.558230 10 8 0 1.066822 -0.766716 -1.412481 11 6 0 -2.425183 0.478949 -1.185209 12 6 0 -1.152654 2.073772 0.936962 13 1 0 -2.685267 1.526932 -1.220945 14 1 0 -2.907984 -0.101805 -1.957746 15 1 0 -1.823583 2.646081 0.312322 16 1 0 -0.676559 2.671512 1.700768 17 1 0 -0.306533 -3.155186 0.611854 18 1 0 0.796560 -1.812026 2.353779 19 8 0 1.914889 1.564933 -0.589731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349350 0.000000 3 C 2.435470 2.829551 0.000000 4 C 1.456572 2.439343 1.348436 0.000000 5 H 3.439074 3.919122 1.090904 2.131046 0.000000 6 H 2.133392 1.090874 3.920204 3.443544 5.009348 7 C 2.876203 2.525768 1.475242 2.473922 2.189187 8 C 2.472438 1.474597 2.527551 2.879874 3.499525 9 S 3.053046 2.813560 3.421089 3.357840 4.134657 10 O 3.231832 3.380148 2.704373 2.886518 3.111656 11 C 4.218720 3.779882 2.443485 3.678377 2.640157 12 C 3.675890 2.442769 3.781964 4.221096 4.660787 13 H 4.920550 4.220655 3.454293 4.604412 3.720381 14 H 4.876477 4.661859 2.702407 4.045500 2.438815 15 H 4.600989 3.453382 4.221980 4.921648 4.927699 16 H 4.045794 2.704345 4.665113 4.880688 5.615802 17 H 2.184593 3.395819 2.134095 1.088093 2.492535 18 H 1.089379 2.135805 3.392580 2.183242 4.304625 19 O 4.026822 3.340541 4.440740 4.541839 5.183273 6 7 8 9 10 6 H 0.000000 7 C 3.497740 0.000000 8 C 2.187620 1.487495 0.000000 9 S 3.258511 3.289274 2.988578 0.000000 10 O 4.145104 2.969107 3.328179 1.412721 0.000000 11 C 4.657478 1.343285 2.485836 4.170204 3.714490 12 C 2.637566 2.487389 1.343569 3.729498 4.302828 13 H 4.924337 2.141202 2.771150 4.624202 4.401781 14 H 5.611835 2.136287 3.486062 4.810479 4.066756 15 H 3.718187 2.772289 2.140852 4.381159 4.793388 16 H 2.438637 3.488197 2.138091 4.114633 4.955109 17 H 4.308928 3.473622 3.966668 4.051489 3.418892 18 H 2.496123 3.964220 3.473167 3.634581 3.917963 19 O 3.459920 3.866129 3.250458 1.411303 2.613948 11 12 13 14 15 11 C 0.000000 12 C 2.943875 0.000000 13 H 1.080365 2.702683 0.000000 14 H 1.080364 4.024134 1.801462 0.000000 15 H 2.702033 1.080675 2.084682 3.725589 0.000000 16 H 4.024162 1.080444 3.725771 5.104436 1.801137 17 H 4.574391 5.306941 5.562352 4.763773 6.003821 18 H 5.305905 4.572333 6.004199 5.936139 5.559444 19 O 4.513334 3.464034 4.643416 5.282952 3.994841 16 17 18 19 16 H 0.000000 17 H 5.939112 0.000000 18 H 4.764306 2.460731 0.000000 19 O 3.631323 5.353321 4.617225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364530 0.9673094 0.8498531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2708483910 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000307 -0.000106 0.000195 Rot= 1.000000 0.000066 0.000021 0.000065 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) = -0.758108564827E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534863 -0.000186944 0.000395680 2 6 -0.001209060 -0.000317452 0.000941777 3 6 -0.001799024 -0.000463977 0.001324547 4 6 -0.000871347 -0.000233091 0.000623139 5 1 -0.000228862 -0.000040361 0.000203806 6 1 -0.000133347 -0.000032885 0.000099726 7 6 -0.001040286 -0.000286142 0.000711077 8 6 -0.000891877 -0.000247119 0.000658893 9 16 0.002614603 0.001021677 -0.002699410 10 8 0.003120447 0.000402826 -0.002320508 11 6 0.000092456 -0.000025232 -0.000040078 12 6 -0.000065057 -0.000083485 -0.000074737 13 1 0.000090733 -0.000007259 -0.000057281 14 1 0.000010937 0.000004127 -0.000009572 15 1 0.000039571 -0.000002573 -0.000036893 16 1 0.000014074 -0.000000227 -0.000026931 17 1 -0.000066169 -0.000017125 0.000050066 18 1 -0.000015815 -0.000008625 0.000004258 19 8 0.000872888 0.000523867 0.000252440 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120447 RMS 0.000878813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005342965 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 5.49030 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152804 -1.288505 1.648323 2 6 0 -0.014998 0.049301 1.694395 3 6 0 -1.303797 -1.500112 -0.292407 4 6 0 -0.509813 -2.086919 0.625682 5 1 0 -1.765860 -2.075909 -1.095534 6 1 0 0.486002 0.661960 2.445137 7 6 0 -1.591934 -0.053560 -0.276043 8 6 0 -0.930175 0.757571 0.780678 9 16 0 1.694442 0.175755 -0.566544 10 8 0 1.086194 -0.764225 -1.427008 11 6 0 -2.424876 0.478679 -1.185670 12 6 0 -1.153427 2.073263 0.936612 13 1 0 -2.677730 1.528228 -1.226746 14 1 0 -2.907324 -0.101693 -1.958702 15 1 0 -1.820664 2.646421 0.308800 16 1 0 -0.675347 2.671728 1.698612 17 1 0 -0.313627 -3.157204 0.617266 18 1 0 0.794788 -1.813245 2.354843 19 8 0 1.920325 1.568294 -0.588227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349076 0.000000 3 C 2.435755 2.830030 0.000000 4 C 1.456819 2.439350 1.348200 0.000000 5 H 3.439481 3.919916 1.090897 2.130812 0.000000 6 H 2.133131 1.090855 3.920725 3.443602 5.010305 7 C 2.876176 2.525853 1.475060 2.473589 2.188997 8 C 2.472262 1.474474 2.527496 2.879557 3.499592 9 S 3.070235 2.837256 3.445739 3.376364 4.162152 10 O 3.256340 3.408461 2.746071 2.917241 3.156675 11 C 4.218874 3.779769 2.443430 3.678418 2.639763 12 C 3.676175 2.442679 3.781813 4.221141 4.660507 13 H 4.920563 4.220241 3.454204 4.604416 3.720017 14 H 4.876837 4.661917 2.702482 4.045766 2.438345 15 H 4.601363 3.453308 4.221651 4.921712 4.927023 16 H 4.046209 2.704293 4.665121 4.880912 5.615739 17 H 2.184645 3.395742 2.133986 1.088150 2.492361 18 H 1.089341 2.135655 3.392646 2.183318 4.304766 19 O 4.035789 3.356066 4.460672 4.554089 5.208218 6 7 8 9 10 6 H 0.000000 7 C 3.497801 0.000000 8 C 2.187492 1.487454 0.000000 9 S 3.281303 3.307150 3.007014 0.000000 10 O 4.169862 3.000356 3.354920 1.412065 0.000000 11 C 4.657206 1.343314 2.485646 4.176585 3.732382 12 C 2.637263 2.487207 1.343579 3.737697 4.319022 13 H 4.923652 2.141225 2.770851 4.623952 4.411640 14 H 5.611740 2.136331 3.485922 4.815738 4.082871 15 H 3.717893 2.772049 2.140887 4.384790 4.805763 16 H 2.438278 3.488064 2.138115 4.120281 4.967726 17 H 4.308890 3.473424 3.966396 4.067231 3.444547 18 H 2.496025 3.964151 3.473124 3.646916 3.935449 19 O 3.475633 3.881216 3.264433 1.410907 2.615335 11 12 13 14 15 11 C 0.000000 12 C 2.943359 0.000000 13 H 1.080359 2.701977 0.000000 14 H 1.080354 4.023609 1.801421 0.000000 15 H 2.701410 1.080677 2.083943 3.724852 0.000000 16 H 4.023605 1.080446 3.724896 5.103874 1.801102 17 H 4.574669 5.307074 5.562611 4.764349 6.004030 18 H 5.306071 4.572950 6.004299 5.936473 5.560171 19 O 4.519400 3.468153 4.642351 5.288975 3.995249 16 17 18 19 16 H 0.000000 17 H 5.939410 0.000000 18 H 4.765178 2.460484 0.000000 19 O 3.631076 5.364149 4.622045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2340694 0.9587813 0.8440267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7860059315 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000336 -0.000118 0.000219 Rot= 1.000000 0.000065 0.000019 0.000063 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) = -0.805781728843E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557446 -0.000181884 0.000399795 2 6 -0.001050631 -0.000274853 0.000805225 3 6 -0.001600950 -0.000401975 0.001175670 4 6 -0.000875166 -0.000223305 0.000626647 5 1 -0.000198937 -0.000034025 0.000177757 6 1 -0.000110398 -0.000027470 0.000082405 7 6 -0.000927910 -0.000252122 0.000628967 8 6 -0.000792971 -0.000217367 0.000578308 9 16 0.002463839 0.000923066 -0.002475712 10 8 0.002900185 0.000403942 -0.002153026 11 6 0.000036176 -0.000051277 -0.000004418 12 6 -0.000106023 -0.000089755 -0.000020433 13 1 0.000074414 -0.000010295 -0.000047005 14 1 0.000004862 0.000000086 -0.000004513 15 1 0.000027397 -0.000003842 -0.000026153 16 1 0.000008048 -0.000002425 -0.000019131 17 1 -0.000072508 -0.000017815 0.000054554 18 1 -0.000023542 -0.000009512 0.000010412 19 8 0.000801560 0.000470829 0.000210652 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900185 RMS 0.000808749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005076577 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 5.79531 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147545 -1.290089 1.652176 2 6 0 -0.024270 0.046856 1.701417 3 6 0 -1.317989 -1.503599 -0.281900 4 6 0 -0.517996 -2.089023 0.631550 5 1 0 -1.787915 -2.081042 -1.079248 6 1 0 0.474996 0.659267 2.453487 7 6 0 -1.599863 -0.055934 -0.270167 8 6 0 -0.937118 0.755378 0.785741 9 16 0 1.702915 0.178841 -0.574874 10 8 0 1.105830 -0.761529 -1.441740 11 6 0 -2.425001 0.478169 -1.185827 12 6 0 -1.154630 2.072617 0.936682 13 1 0 -2.671085 1.529110 -1.231950 14 1 0 -2.907219 -0.101949 -1.959182 15 1 0 -1.818625 2.646523 0.306124 16 1 0 -0.674689 2.671693 1.697034 17 1 0 -0.322012 -3.159401 0.623574 18 1 0 0.791994 -1.814579 2.356579 19 8 0 1.925787 1.571613 -0.586866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.435986 2.830400 0.000000 4 C 1.457023 2.439336 1.347999 0.000000 5 H 3.439809 3.920522 1.090887 2.130631 0.000000 6 H 2.132912 1.090836 3.921113 3.443630 5.011016 7 C 2.876105 2.525906 1.474898 2.473254 2.188844 8 C 2.472072 1.474366 2.527429 2.879246 3.499617 9 S 3.088152 2.860435 3.470201 3.395749 4.188957 10 O 3.281768 3.436575 2.787614 2.949166 3.200980 11 C 4.218885 3.779645 2.443351 3.678316 2.639470 12 C 3.676328 2.442589 3.781660 4.221097 4.660248 13 H 4.920442 4.219876 3.454098 4.604272 3.719745 14 H 4.877004 4.661923 2.702508 4.045831 2.438019 15 H 4.601586 3.453233 4.221364 4.921680 4.926466 16 H 4.046456 2.704225 4.665092 4.881007 5.615648 17 H 2.184681 3.395656 2.133901 1.088201 2.492255 18 H 1.089306 2.135525 3.392684 2.183373 4.304863 19 O 4.045342 3.371031 4.480180 4.566932 5.232200 6 7 8 9 10 6 H 0.000000 7 C 3.497834 0.000000 8 C 2.187391 1.487414 0.000000 9 S 3.302963 3.325103 3.025465 0.000000 10 O 4.193972 3.031702 3.381761 1.411475 0.000000 11 C 4.656972 1.343336 2.485502 4.183605 3.750880 12 C 2.637032 2.487056 1.343583 3.746566 4.335776 13 H 4.923099 2.141240 2.770629 4.624592 4.422230 14 H 5.611637 2.136368 3.485815 4.821668 4.099677 15 H 3.717668 2.771866 2.140915 4.389402 4.818950 16 H 2.438003 3.487947 2.138127 4.126606 4.980879 17 H 4.308831 3.473210 3.966125 4.084173 3.471894 18 H 2.495955 3.964039 3.473044 3.660180 3.954066 19 O 3.490117 3.896077 3.278188 1.410542 2.616618 11 12 13 14 15 11 C 0.000000 12 C 2.942984 0.000000 13 H 1.080353 2.701482 0.000000 14 H 1.080346 4.023224 1.801382 0.000000 15 H 2.700994 1.080676 2.083500 3.724344 0.000000 16 H 4.023186 1.080449 3.724251 5.103449 1.801070 17 H 4.574758 5.307100 5.562666 4.764655 6.004113 18 H 5.306071 4.573374 6.004225 5.936587 5.560677 19 O 4.525895 3.472920 4.642109 5.295471 3.996684 16 17 18 19 16 H 0.000000 17 H 5.939559 0.000000 18 H 4.765794 2.460256 0.000000 19 O 3.631646 5.375896 4.627705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318038 0.9501631 0.8381074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3006264691 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000366 -0.000128 0.000243 Rot= 1.000000 0.000064 0.000016 0.000060 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) = -0.849402873041E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571424 -0.000177112 0.000402472 2 6 -0.000913283 -0.000237701 0.000688844 3 6 -0.001421799 -0.000347517 0.001040110 4 6 -0.000867571 -0.000214000 0.000623745 5 1 -0.000172597 -0.000028762 0.000153892 6 1 -0.000090842 -0.000022747 0.000067659 7 6 -0.000825016 -0.000222523 0.000555201 8 6 -0.000703879 -0.000192117 0.000506655 9 16 0.002323671 0.000832830 -0.002274841 10 8 0.002688112 0.000401550 -0.001990786 11 6 -0.000012822 -0.000068994 0.000025432 12 6 -0.000141850 -0.000093005 0.000024026 13 1 0.000059953 -0.000012092 -0.000037934 14 1 -0.000000534 -0.000002812 -0.000000276 15 1 0.000016888 -0.000004740 -0.000017290 16 1 0.000002487 -0.000003982 -0.000012416 17 1 -0.000076703 -0.000018025 0.000057674 18 1 -0.000029791 -0.000010354 0.000015764 19 8 0.000737002 0.000422102 0.000172069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688112 RMS 0.000744721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004776123 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 6.10033 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141691 -1.291751 1.656389 2 6 0 -0.033075 0.044517 1.707988 3 6 0 -1.331717 -1.506918 -0.271746 4 6 0 -0.526819 -2.091200 0.637869 5 1 0 -1.808743 -2.085816 -1.063790 6 1 0 0.465081 0.656765 2.460897 7 6 0 -1.607567 -0.058210 -0.264516 8 6 0 -0.943851 0.753282 0.790590 9 16 0 1.711648 0.181885 -0.583227 10 8 0 1.125652 -0.758635 -1.456611 11 6 0 -2.425560 0.477455 -1.185681 12 6 0 -1.156275 2.071844 0.937156 13 1 0 -2.665347 1.529626 -1.236536 14 1 0 -2.907682 -0.102514 -1.959197 15 1 0 -1.817465 2.646398 0.304250 16 1 0 -0.674629 2.671432 1.696029 17 1 0 -0.331582 -3.161768 0.630728 18 1 0 0.788193 -1.816039 2.359006 19 8 0 1.931279 1.574882 -0.585662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348636 0.000000 3 C 2.436172 2.830684 0.000000 4 C 1.457192 2.439308 1.347830 0.000000 5 H 3.440073 3.920978 1.090876 2.130493 0.000000 6 H 2.132728 1.090816 3.921396 3.443633 5.011531 7 C 2.876005 2.525935 1.474754 2.472926 2.188720 8 C 2.471876 1.474272 2.527351 2.878943 3.499606 9 S 3.106807 2.883157 3.494445 3.415951 4.215040 10 O 3.308044 3.464446 2.828868 2.982152 3.244440 11 C 4.218795 3.779516 2.443257 3.678116 2.639258 12 C 3.676382 2.442501 3.781503 4.220986 4.660004 13 H 4.920228 4.219553 3.453982 4.604028 3.719548 14 H 4.877030 4.661891 2.702500 4.045755 2.437808 15 H 4.601694 3.453159 4.221108 4.921575 4.925998 16 H 4.046575 2.704148 4.665031 4.881005 5.615534 17 H 2.184704 3.395565 2.133836 1.088248 2.492201 18 H 1.089272 2.135410 3.392703 2.183411 4.304926 19 O 4.055490 3.385488 4.499242 4.580330 5.255195 6 7 8 9 10 6 H 0.000000 7 C 3.497847 0.000000 8 C 2.187311 1.487376 0.000000 9 S 3.323573 3.343114 3.043936 0.000000 10 O 4.217414 3.063033 3.408614 1.410946 0.000000 11 C 4.656768 1.343352 2.485395 4.191277 3.769937 12 C 2.636860 2.486928 1.343582 3.756127 4.353036 13 H 4.922649 2.141248 2.770469 4.626155 4.433537 14 H 5.611530 2.136400 3.485735 4.828291 4.117144 15 H 3.717496 2.771724 2.140938 4.395006 4.832889 16 H 2.437795 3.487844 2.138130 4.133663 4.994548 17 H 4.308757 3.472991 3.965859 4.102254 3.500794 18 H 2.495906 3.963899 3.472940 3.674399 3.973778 19 O 3.503455 3.910698 3.291727 1.410207 2.617802 11 12 13 14 15 11 C 0.000000 12 C 2.942719 0.000000 13 H 1.080346 2.701155 0.000000 14 H 1.080339 4.022949 1.801346 0.000000 15 H 2.700738 1.080673 2.083292 3.724014 0.000000 16 H 4.022878 1.080452 3.723790 5.103134 1.801041 17 H 4.574716 5.307043 5.562581 4.764770 6.004100 18 H 5.305952 4.573647 6.004027 5.936543 5.561009 19 O 4.532815 3.478352 4.642699 5.302434 3.999146 16 17 18 19 16 H 0.000000 17 H 5.939593 0.000000 18 H 4.766213 2.460046 0.000000 19 O 3.633083 5.388505 4.634227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296464 0.9414743 0.8321043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8153322794 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000396 -0.000137 0.000266 Rot= 1.000000 0.000062 0.000014 0.000057 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) = -0.889356516984E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577153 -0.000171774 0.000402835 2 6 -0.000796206 -0.000206057 0.000591422 3 6 -0.001260428 -0.000300170 0.000917857 4 6 -0.000849197 -0.000204391 0.000613897 5 1 -0.000149518 -0.000024412 0.000132375 6 1 -0.000074656 -0.000018816 0.000055389 7 6 -0.000732143 -0.000196849 0.000489756 8 6 -0.000625064 -0.000170667 0.000444153 9 16 0.002193002 0.000750851 -0.002094668 10 8 0.002483236 0.000395513 -0.001834064 11 6 -0.000053796 -0.000080032 0.000049496 12 6 -0.000171486 -0.000093808 0.000059241 13 1 0.000047377 -0.000012930 -0.000030071 14 1 -0.000005060 -0.000004769 0.000003116 15 1 0.000008155 -0.000005342 -0.000010173 16 1 -0.000002426 -0.000005007 -0.000006781 17 1 -0.000078853 -0.000017723 0.000059371 18 1 -0.000034631 -0.000011025 0.000020235 19 8 0.000678845 0.000377408 0.000136615 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483236 RMS 0.000686096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004470269 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 6.40536 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135274 -1.293491 1.660964 2 6 0 -0.041465 0.042277 1.714163 3 6 0 -1.344964 -1.510074 -0.261966 4 6 0 -0.536203 -2.093440 0.644593 5 1 0 -1.828344 -2.090243 -1.049195 6 1 0 0.456145 0.654447 2.467468 7 6 0 -1.615040 -0.060394 -0.259089 8 6 0 -0.950386 0.751274 0.795240 9 16 0 1.720647 0.184882 -0.591617 10 8 0 1.145577 -0.755557 -1.471554 11 6 0 -2.426545 0.476572 -1.185240 12 6 0 -1.158357 2.070958 0.938009 13 1 0 -2.660504 1.529825 -1.240501 14 1 0 -2.908701 -0.103332 -1.958775 15 1 0 -1.817146 2.646065 0.303113 16 1 0 -0.675185 2.670972 1.695577 17 1 0 -0.342199 -3.164282 0.638645 18 1 0 0.783423 -1.817631 2.362122 19 8 0 1.936807 1.578093 -0.584632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.436324 2.830899 0.000000 4 C 1.457330 2.439269 1.347686 0.000000 5 H 3.440287 3.921317 1.090863 2.130388 0.000000 6 H 2.132573 1.090796 3.921601 3.443619 5.011899 7 C 2.875888 2.525946 1.474626 2.472611 2.188619 8 C 2.471679 1.474189 2.527266 2.878652 3.499567 9 S 3.126198 2.905511 3.518454 3.436908 4.240390 10 O 3.335079 3.492048 2.869703 3.016022 3.286940 11 C 4.218639 3.779386 2.443156 3.677858 2.639108 12 C 3.676365 2.442419 3.781343 4.220826 4.659770 13 H 4.919958 4.219266 3.453862 4.603725 3.719406 14 H 4.876963 4.661836 2.702472 4.045589 2.437688 15 H 4.601717 3.453088 4.220872 4.921415 4.925594 16 H 4.046604 2.704068 4.664946 4.880932 5.615400 17 H 2.184715 3.395468 2.133786 1.088291 2.492186 18 H 1.089240 2.135310 3.392707 2.183436 4.304966 19 O 4.066228 3.399521 4.517843 4.594227 5.277202 6 7 8 9 10 6 H 0.000000 7 C 3.497845 0.000000 8 C 2.187247 1.487340 0.000000 9 S 3.343271 3.361181 3.062448 0.000000 10 O 4.240203 3.094241 3.435397 1.410468 0.000000 11 C 4.656588 1.343364 2.485318 4.199604 3.789482 12 C 2.636733 2.486818 1.343577 3.766392 4.370731 13 H 4.922278 2.141252 2.770358 4.628651 4.445516 14 H 5.611420 2.136430 3.485677 4.835602 4.135209 15 H 3.717368 2.771613 2.140956 4.401584 4.847494 16 H 2.437641 3.487751 2.138125 4.141487 5.008692 17 H 4.308671 3.472776 3.965602 4.121380 3.531058 18 H 2.495872 3.963743 3.472821 3.689583 3.994524 19 O 3.515792 3.925077 3.305080 1.409897 2.618892 11 12 13 14 15 11 C 0.000000 12 C 2.942542 0.000000 13 H 1.080340 2.700958 0.000000 14 H 1.080333 4.022760 1.801311 0.000000 15 H 2.700604 1.080668 2.083264 3.723817 0.000000 16 H 4.022656 1.080454 3.723474 5.102905 1.801014 17 H 4.574590 5.306927 5.562407 4.764760 6.004014 18 H 5.305755 4.573809 6.003748 5.936392 5.561210 19 O 4.540145 3.484450 4.644111 5.309840 4.002601 16 17 18 19 16 H 0.000000 17 H 5.939543 0.000000 18 H 4.766484 2.459852 0.000000 19 O 3.635415 5.401888 4.641615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2275875 0.9327339 0.8260280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3307370381 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 0.000012 0.000054 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) = -0.925982012217E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000575315 -0.000165363 0.000400415 2 6 -0.000698164 -0.000179655 0.000511447 3 6 -0.001115655 -0.000259379 0.000808591 4 6 -0.000821251 -0.000194012 0.000597175 5 1 -0.000129366 -0.000020832 0.000113266 6 1 -0.000061668 -0.000015682 0.000045437 7 6 -0.000649403 -0.000174606 0.000432314 8 6 -0.000556481 -0.000152350 0.000390647 9 16 0.002070918 0.000676778 -0.001932886 10 8 0.002285434 0.000386031 -0.001683637 11 6 -0.000086537 -0.000085906 0.000068078 12 6 -0.000194437 -0.000092692 0.000086032 13 1 0.000036641 -0.000013072 -0.000023369 14 1 -0.000008622 -0.000005990 0.000005697 15 1 0.000001212 -0.000005706 -0.000004630 16 1 -0.000006579 -0.000005623 -0.000002174 17 1 -0.000079128 -0.000016949 0.000059684 18 1 -0.000038165 -0.000011454 0.000023788 19 8 0.000626566 0.000336462 0.000104123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285434 RMS 0.000632308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004181904 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 6.71039 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128332 -1.295304 1.665895 2 6 0 -0.049514 0.040124 1.720016 3 6 0 -1.357725 -1.513074 -0.252566 4 6 0 -0.546058 -2.095731 0.651666 5 1 0 -1.846742 -2.094342 -1.035473 6 1 0 0.448032 0.652294 2.473334 7 6 0 -1.622287 -0.062492 -0.253878 8 6 0 -0.956747 0.749344 0.799715 9 16 0 1.729917 0.187828 -0.600058 10 8 0 1.165518 -0.752311 -1.486506 11 6 0 -2.427932 0.475551 -1.184521 12 6 0 -1.160861 2.069973 0.939211 13 1 0 -2.656524 1.529754 -1.243860 14 1 0 -2.910235 -0.104351 -1.957957 15 1 0 -1.817599 2.645550 0.302629 16 1 0 -0.676354 2.670339 1.695649 17 1 0 -0.353694 -3.166917 0.647215 18 1 0 0.777740 -1.819350 2.365910 19 8 0 1.942379 1.581240 -0.583791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348305 0.000000 3 C 2.436449 2.831063 0.000000 4 C 1.457445 2.439222 1.347564 0.000000 5 H 3.440460 3.921567 1.090850 2.130310 0.000000 6 H 2.132441 1.090776 3.921748 3.443593 5.012158 7 C 2.875765 2.525946 1.474511 2.472315 2.188535 8 C 2.471488 1.474116 2.527175 2.878374 3.499508 9 S 3.146315 2.927615 3.542224 3.458542 4.265018 10 O 3.362772 3.519380 2.910004 3.050583 3.328392 11 C 4.218446 3.779260 2.443054 3.677570 2.639005 12 C 3.676299 2.442342 3.781179 4.220634 4.659542 13 H 4.919660 4.219012 3.453744 4.603394 3.719307 14 H 4.876840 4.661768 2.702434 4.045376 2.437634 15 H 4.601681 3.453021 4.220649 4.921218 4.925235 16 H 4.046570 2.703988 4.664842 4.880809 5.615249 17 H 2.184718 3.395370 2.133748 1.088330 2.492197 18 H 1.089209 2.135221 3.392703 2.183451 4.304989 19 O 4.077544 3.413239 4.535987 4.608556 5.298241 6 7 8 9 10 6 H 0.000000 7 C 3.497831 0.000000 8 C 2.187195 1.487306 0.000000 9 S 3.362245 3.379315 3.081044 0.000000 10 O 4.262398 3.125232 3.462050 1.410034 0.000000 11 C 4.656427 1.343373 2.485265 4.208573 3.809426 12 C 2.636642 2.486721 1.343570 3.777356 4.388785 13 H 4.921965 2.141252 2.770286 4.632074 4.458105 14 H 5.611311 2.136457 3.485637 4.843580 4.153779 15 H 3.717272 2.771522 2.140971 4.409094 4.862659 16 H 2.437528 3.487665 2.138115 4.150093 5.023260 17 H 4.308578 3.472571 3.965353 4.141429 3.562457 18 H 2.495851 3.963580 3.472694 3.705720 4.016224 19 O 3.527326 3.939231 3.318294 1.409611 2.619898 11 12 13 14 15 11 C 0.000000 12 C 2.942429 0.000000 13 H 1.080334 2.700860 0.000000 14 H 1.080326 4.022633 1.801278 0.000000 15 H 2.700559 1.080662 2.083368 3.723715 0.000000 16 H 4.022499 1.080456 3.723267 5.102741 1.800989 17 H 4.574417 5.306768 5.562186 4.764676 6.003876 18 H 5.305513 4.573890 6.003425 5.936178 5.561317 19 O 4.547862 3.491203 4.646316 5.317651 4.006986 16 17 18 19 16 H 0.000000 17 H 5.939434 0.000000 18 H 4.766649 2.459673 0.000000 19 O 3.638647 5.415932 4.649853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256167 0.9239594 0.8198894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8473709498 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 0.000010 0.000051 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) = -0.959577654299E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566913 -0.000157747 0.000395117 2 6 -0.000617507 -0.000157958 0.000447103 3 6 -0.000986269 -0.000224469 0.000711667 4 6 -0.000785250 -0.000182693 0.000574219 5 1 -0.000111813 -0.000017884 0.000096520 6 1 -0.000051588 -0.000013275 0.000037624 7 6 -0.000576504 -0.000155310 0.000382404 8 6 -0.000497692 -0.000136596 0.000345625 9 16 0.001956621 0.000610107 -0.001787219 10 8 0.002095203 0.000373518 -0.001540565 11 6 -0.000111312 -0.000087952 0.000081713 12 6 -0.000210706 -0.000090131 0.000105403 13 1 0.000027643 -0.000012736 -0.000017744 14 1 -0.000011221 -0.000006656 0.000007534 15 1 -0.000004025 -0.000005879 -0.000000481 16 1 -0.000009941 -0.000005926 0.000001490 17 1 -0.000077764 -0.000015803 0.000058738 18 1 -0.000040532 -0.000011608 0.000026451 19 8 0.000579568 0.000298997 0.000074399 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095203 RMS 0.000582876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003924486 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 7.01542 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120908 -1.297184 1.671170 2 6 0 -0.057311 0.038043 1.725630 3 6 0 -1.370000 -1.515926 -0.243545 4 6 0 -0.556284 -2.098058 0.659027 5 1 0 -1.863979 -2.098137 -1.022610 6 1 0 0.440556 0.650278 2.478654 7 6 0 -1.629322 -0.064512 -0.248864 8 6 0 -0.962971 0.747480 0.804051 9 16 0 1.739465 0.190719 -0.608564 10 8 0 1.185392 -0.748911 -1.501415 11 6 0 -2.429690 0.474420 -1.183547 12 6 0 -1.163759 2.068905 0.940729 13 1 0 -2.653358 1.529456 -1.246642 14 1 0 -2.912227 -0.105523 -1.956796 15 1 0 -1.818733 2.644880 0.302703 16 1 0 -0.678115 2.669560 1.696208 17 1 0 -0.365886 -3.169636 0.656316 18 1 0 0.771210 -1.821186 2.370342 19 8 0 1.948007 1.584317 -0.583158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348169 0.000000 3 C 2.436553 2.831188 0.000000 4 C 1.457539 2.439169 1.347460 0.000000 5 H 3.440604 3.921752 1.090838 2.130251 0.000000 6 H 2.132326 1.090756 3.921852 3.443557 5.012337 7 C 2.875642 2.525938 1.474409 2.472041 2.188465 8 C 2.471304 1.474052 2.527081 2.878110 3.499435 9 S 3.167139 2.949606 3.565761 3.480769 4.288951 10 O 3.391021 3.546467 2.949674 3.085635 3.368728 11 C 4.218239 3.779142 2.442954 3.677278 2.638935 12 C 3.676203 2.442272 3.781012 4.220422 4.659318 13 H 4.919357 4.218788 3.453630 4.603059 3.719239 14 H 4.876689 4.661696 2.702393 4.045144 2.437629 15 H 4.601606 3.452959 4.220433 4.920996 4.924907 16 H 4.046496 2.703913 4.664724 4.880653 5.615085 17 H 2.184714 3.395270 2.133718 1.088365 2.492226 18 H 1.089179 2.135142 3.392693 2.183460 4.305002 19 O 4.089417 3.426771 4.553682 4.623244 5.318348 6 7 8 9 10 6 H 0.000000 7 C 3.497810 0.000000 8 C 2.187152 1.487274 0.000000 9 S 3.380721 3.397536 3.099778 0.000000 10 O 4.284094 3.155931 3.488528 1.409640 0.000000 11 C 4.656281 1.343379 2.485231 4.218168 3.829674 12 C 2.636577 2.486633 1.343562 3.789010 4.407115 13 H 4.921696 2.141248 2.770241 4.636405 4.471227 14 H 5.611204 2.136483 3.485612 4.852187 4.172745 15 H 3.717202 2.771445 2.140982 4.417475 4.878261 16 H 2.437447 3.487585 2.138102 4.159485 5.038194 17 H 4.308481 3.472380 3.965115 4.162260 3.594743 18 H 2.495836 3.963420 3.472563 3.722789 4.038789 19 O 3.538294 3.953185 3.331432 1.409344 2.620827 11 12 13 14 15 11 C 0.000000 12 C 2.942365 0.000000 13 H 1.080328 2.700834 0.000000 14 H 1.080320 4.022552 1.801246 0.000000 15 H 2.700574 1.080656 2.083564 3.723679 0.000000 16 H 4.022393 1.080456 3.723142 5.102625 1.800965 17 H 4.574224 5.306581 5.561946 4.764556 6.003699 18 H 5.305251 4.573915 6.003086 5.935935 5.561356 19 O 4.555938 3.498591 4.649277 5.325816 4.012215 16 17 18 19 16 H 0.000000 17 H 5.939283 0.000000 18 H 4.766739 2.459510 0.000000 19 O 3.642770 5.430513 4.658912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237239 0.9151657 0.8136990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3656414525 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000476 -0.000153 0.000326 Rot= 1.000000 0.000055 0.000010 0.000048 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) = -0.990407102660E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553104 -0.000149054 0.000387172 2 6 -0.000552311 -0.000140267 0.000396439 3 6 -0.000870938 -0.000194707 0.000626179 4 6 -0.000742990 -0.000170521 0.000546066 5 1 -0.000096551 -0.000015450 0.000082010 6 1 -0.000044046 -0.000011472 0.000031733 7 6 -0.000512815 -0.000138520 0.000339373 8 6 -0.000447914 -0.000122937 0.000308334 9 16 0.001849380 0.000550177 -0.001655569 10 8 0.001913417 0.000358536 -0.001405965 11 6 -0.000128793 -0.000087271 0.000091091 12 6 -0.000220716 -0.000086493 0.000118427 13 1 0.000020227 -0.000012103 -0.000013084 14 1 -0.000012917 -0.000006918 0.000008719 15 1 -0.000007724 -0.000005893 0.000002468 16 1 -0.000012531 -0.000005998 0.000004318 17 1 -0.000075029 -0.000014419 0.000056717 18 1 -0.000041896 -0.000011501 0.000028302 19 8 0.000537248 0.000264811 0.000047271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913417 RMS 0.000537413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003702512 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 7.32046 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113045 -1.299121 1.676774 2 6 0 -0.064956 0.036020 1.731097 3 6 0 -1.381797 -1.518640 -0.234896 4 6 0 -0.566780 -2.100402 0.666608 5 1 0 -1.880101 -2.101651 -1.010584 6 1 0 0.433509 0.648367 2.483605 7 6 0 -1.636166 -0.066462 -0.244023 8 6 0 -0.969101 0.745672 0.808288 9 16 0 1.749297 0.193554 -0.617154 10 8 0 1.205122 -0.745375 -1.516238 11 6 0 -2.431781 0.473205 -1.182340 12 6 0 -1.167014 2.067770 0.942527 13 1 0 -2.650949 1.528968 -1.248880 14 1 0 -2.914604 -0.106810 -1.955347 15 1 0 -1.820440 2.644087 0.303235 16 1 0 -0.680432 2.668662 1.697212 17 1 0 -0.378582 -3.172405 0.665813 18 1 0 0.763901 -1.823125 2.375383 19 8 0 1.953700 1.587320 -0.582747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348049 0.000000 3 C 2.436641 2.831283 0.000000 4 C 1.457618 2.439112 1.347371 0.000000 5 H 3.440723 3.921887 1.090826 2.130208 0.000000 6 H 2.132225 1.090736 3.921926 3.443515 5.012459 7 C 2.875525 2.525926 1.474316 2.471790 2.188404 8 C 2.471129 1.473994 2.526986 2.877859 3.499352 9 S 3.188653 2.971635 3.589078 3.503498 4.312225 10 O 3.419736 3.573354 2.988633 3.120986 3.407898 11 C 4.218033 3.779035 2.442860 3.676994 2.638888 12 C 3.676088 2.442208 3.780845 4.220198 4.659098 13 H 4.919064 4.218591 3.453523 4.602736 3.719191 14 H 4.876532 4.661626 2.702354 4.044914 2.437655 15 H 4.601506 3.452901 4.220224 4.920760 4.924602 16 H 4.046397 2.703843 4.664596 4.880475 5.614913 17 H 2.184704 3.395170 2.133695 1.088397 2.492264 18 H 1.089151 2.135071 3.392681 2.183463 4.305009 19 O 4.101827 3.440258 4.570944 4.638211 5.337563 6 7 8 9 10 6 H 0.000000 7 C 3.497784 0.000000 8 C 2.187114 1.487245 0.000000 9 S 3.398949 3.415874 3.118718 0.000000 10 O 4.305421 3.186278 3.514809 1.409279 0.000000 11 C 4.656149 1.343384 2.485211 4.228363 3.850128 12 C 2.636532 2.486553 1.343552 3.801336 4.425645 13 H 4.921462 2.141242 2.770218 4.641613 4.484796 14 H 5.611101 2.136507 3.485597 4.861373 4.191983 15 H 3.717149 2.771376 2.140990 4.426652 4.894175 16 H 2.437391 3.487510 2.138085 4.169656 5.053436 17 H 4.308382 3.472203 3.964887 4.183725 3.627663 18 H 2.495825 3.963266 3.472434 3.740759 4.062135 19 O 3.548961 3.966972 3.344565 1.409095 2.621687 11 12 13 14 15 11 C 0.000000 12 C 2.942334 0.000000 13 H 1.080323 2.700857 0.000000 14 H 1.080313 4.022504 1.801216 0.000000 15 H 2.700630 1.080648 2.083818 3.723684 0.000000 16 H 4.022322 1.080456 3.723076 5.102544 1.800942 17 H 4.574031 5.306376 5.561708 4.764426 6.003498 18 H 5.304989 4.573901 6.002750 5.935685 5.561348 19 O 4.564340 3.506586 4.652948 5.334275 4.018189 16 17 18 19 16 H 0.000000 17 H 5.939104 0.000000 18 H 4.766777 2.459361 0.000000 19 O 3.647761 5.445495 4.668757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2218986 0.9063653 0.8074668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8858240020 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000498 -0.000156 0.000343 Rot= 1.000000 0.000052 0.000009 0.000045 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) = -0.101870657564E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535170 -0.000139606 0.000377055 2 6 -0.000500470 -0.000125815 0.000357390 3 6 -0.000768316 -0.000169371 0.000551055 4 6 -0.000696270 -0.000157736 0.000514022 5 1 -0.000083271 -0.000013435 0.000069520 6 1 -0.000038636 -0.000010133 0.000027526 7 6 -0.000457453 -0.000123817 0.000302492 8 6 -0.000406121 -0.000110996 0.000277857 9 16 0.001748454 0.000496395 -0.001536241 10 8 0.001741129 0.000341705 -0.001280742 11 6 -0.000139913 -0.000084738 0.000096952 12 6 -0.000225208 -0.000082068 0.000126214 13 1 0.000014199 -0.000011292 -0.000009260 14 1 -0.000013823 -0.000006906 0.000009358 15 1 -0.000010090 -0.000005782 0.000004414 16 1 -0.000014429 -0.000005905 0.000006434 17 1 -0.000071221 -0.000012931 0.000053852 18 1 -0.000042440 -0.000011173 0.000029453 19 8 0.000499048 0.000233603 0.000022648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748454 RMS 0.000495620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003515407 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 7.62551 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104781 -1.301102 1.682694 2 6 0 -0.072553 0.034039 1.736513 3 6 0 -1.393122 -1.521224 -0.226607 4 6 0 -0.577448 -2.102746 0.674343 5 1 0 -1.895155 -2.104908 -0.999363 6 1 0 0.426677 0.646528 2.488370 7 6 0 -1.642841 -0.068351 -0.239328 8 6 0 -0.975182 0.743908 0.812472 9 16 0 1.759419 0.196329 -0.625841 10 8 0 1.224639 -0.741716 -1.530945 11 6 0 -2.434164 0.471925 -1.180924 12 6 0 -1.170589 2.066584 0.944569 13 1 0 -2.649236 1.528322 -1.250609 14 1 0 -2.917287 -0.108178 -1.953668 15 1 0 -1.822602 2.643203 0.304121 16 1 0 -0.683266 2.667669 1.698620 17 1 0 -0.391595 -3.175186 0.675572 18 1 0 0.755880 -1.825149 2.381002 19 8 0 1.959468 1.590244 -0.582575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347942 0.000000 3 C 2.436718 2.831357 0.000000 4 C 1.457684 2.439053 1.347294 0.000000 5 H 3.440825 3.921988 1.090815 2.130175 0.000000 6 H 2.132133 1.090716 3.921978 3.443468 5.012542 7 C 2.875418 2.525913 1.474233 2.471562 2.188351 8 C 2.470966 1.473942 2.526892 2.877622 3.499264 9 S 3.210835 2.993857 3.612187 3.526638 4.334873 10 O 3.448836 3.600109 3.026814 3.156456 3.445865 11 C 4.217840 3.778940 2.442772 3.676729 2.638856 12 C 3.675963 2.442150 3.780680 4.219971 4.658885 13 H 4.918792 4.218421 3.453424 4.602434 3.719156 14 H 4.876381 4.661563 2.702318 4.044699 2.437701 15 H 4.601392 3.452847 4.220021 4.920519 4.924316 16 H 4.046284 2.703777 4.664463 4.880287 5.614737 17 H 2.184691 3.395072 2.133675 1.088425 2.492307 18 H 1.089123 2.135006 3.392669 2.183463 4.305011 19 O 4.114752 3.453846 4.587789 4.653382 5.355929 6 7 8 9 10 6 H 0.000000 7 C 3.497755 0.000000 8 C 2.187081 1.487217 0.000000 9 S 3.417190 3.434359 3.137934 0.000000 10 O 4.326529 3.216230 3.540888 1.408947 0.000000 11 C 4.656030 1.343389 2.485202 4.239128 3.870694 12 C 2.636501 2.486479 1.343542 3.814314 4.444303 13 H 4.921256 2.141234 2.770210 4.647664 4.498729 14 H 5.611005 2.136530 3.485592 4.871081 4.211368 15 H 3.717110 2.771313 2.140996 4.436541 4.910277 16 H 2.437352 3.487439 2.138067 4.180592 5.068934 17 H 4.308283 3.472043 3.964670 4.205669 3.660970 18 H 2.495815 3.963121 3.472307 3.759597 4.086182 19 O 3.559600 3.980626 3.357769 1.408861 2.622482 11 12 13 14 15 11 C 0.000000 12 C 2.942326 0.000000 13 H 1.080318 2.700913 0.000000 14 H 1.080305 4.022477 1.801186 0.000000 15 H 2.700707 1.080640 2.084099 3.723713 0.000000 16 H 4.022277 1.080454 3.723051 5.102488 1.800921 17 H 4.573847 5.306161 5.561484 4.764301 6.003283 18 H 5.304738 4.573862 6.002431 5.935445 5.561311 19 O 4.573036 3.515157 4.657281 5.342965 4.024799 16 17 18 19 16 H 0.000000 17 H 5.938910 0.000000 18 H 4.766781 2.459225 0.000000 19 O 3.653593 5.460746 4.679350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201301 0.8975686 0.8012019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4080870526 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 0.000010 0.000041 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) = -0.104469152781E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000514403 -0.000129789 0.000365393 2 6 -0.000459821 -0.000113874 0.000327950 3 6 -0.000677016 -0.000147749 0.000485112 4 6 -0.000646837 -0.000144664 0.000479475 5 1 -0.000071699 -0.000011759 0.000058814 6 1 -0.000034948 -0.000009124 0.000024743 7 6 -0.000409387 -0.000110867 0.000270992 8 6 -0.000371177 -0.000100462 0.000253187 9 16 0.001653160 0.000448090 -0.001427795 10 8 0.001579330 0.000323627 -0.001165574 11 6 -0.000145768 -0.000081018 0.000100049 12 6 -0.000225102 -0.000077103 0.000129838 13 1 0.000009356 -0.000010391 -0.000006143 14 1 -0.000014077 -0.000006713 0.000009564 15 1 -0.000011363 -0.000005566 0.000005549 16 1 -0.000015725 -0.000005695 0.000007957 17 1 -0.000066633 -0.000011455 0.000050373 18 1 -0.000042349 -0.000010676 0.000030043 19 8 0.000464458 0.000205184 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653160 RMS 0.000457254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003358439 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 7.93055 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096152 -1.303116 1.688918 2 6 0 -0.080204 0.032087 1.741973 3 6 0 -1.403978 -1.523686 -0.218668 4 6 0 -0.588192 -2.105071 0.682169 5 1 0 -1.909176 -2.107929 -0.988919 6 1 0 0.419846 0.644729 2.493129 7 6 0 -1.649368 -0.070184 -0.234751 8 6 0 -0.981262 0.742181 0.816646 9 16 0 1.769833 0.199041 -0.634640 10 8 0 1.243884 -0.737948 -1.545517 11 6 0 -2.436798 0.470597 -1.179321 12 6 0 -1.174442 2.065364 0.946822 13 1 0 -2.648163 1.527544 -1.251862 14 1 0 -2.920197 -0.109599 -1.951812 15 1 0 -1.825103 2.642259 0.305262 16 1 0 -0.686573 2.666602 1.700395 17 1 0 -0.404743 -3.177947 0.685464 18 1 0 0.747206 -1.827242 2.387168 19 8 0 1.965322 1.593081 -0.582657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347845 0.000000 3 C 2.436786 2.831416 0.000000 4 C 1.457739 2.438992 1.347227 0.000000 5 H 3.440913 3.922064 1.090804 2.130151 0.000000 6 H 2.132049 1.090695 3.922014 3.443417 5.012597 7 C 2.875320 2.525900 1.474158 2.471356 2.188304 8 C 2.470813 1.473895 2.526799 2.877400 3.499174 9 S 3.233668 3.016422 3.635092 3.550099 4.356918 10 O 3.478258 3.626811 3.064161 3.191883 3.482591 11 C 4.217664 3.778860 2.442690 3.676487 2.638832 12 C 3.675837 2.442096 3.780520 4.219747 4.658681 13 H 4.918547 4.218277 3.453331 4.602158 3.719128 14 H 4.876245 4.661511 2.702287 4.044504 2.437755 15 H 4.601273 3.452797 4.219827 4.920280 4.924049 16 H 4.046165 2.703716 4.664331 4.880095 5.614563 17 H 2.184675 3.394975 2.133659 1.088451 2.492352 18 H 1.089097 2.134945 3.392656 2.183460 4.305010 19 O 4.128172 3.467676 4.604227 4.668678 5.373478 6 7 8 9 10 6 H 0.000000 7 C 3.497724 0.000000 8 C 2.187051 1.487192 0.000000 9 S 3.435701 3.453018 3.157492 0.000000 10 O 4.347585 3.245755 3.566773 1.408640 0.000000 11 C 4.655924 1.343392 2.485203 4.250431 3.891286 12 C 2.636479 2.486410 1.343532 3.827916 4.463028 13 H 4.921077 2.141225 2.770214 4.654522 4.512951 14 H 5.610917 2.136553 3.485593 4.881248 4.230776 15 H 3.717080 2.771253 2.140999 4.447055 4.926446 16 H 2.437326 3.487372 2.138048 4.192276 5.084641 17 H 4.308184 3.471898 3.964465 4.227943 3.694434 18 H 2.495803 3.962989 3.472185 3.779274 4.110871 19 O 3.570479 3.994180 3.371118 1.408640 2.623218 11 12 13 14 15 11 C 0.000000 12 C 2.942331 0.000000 13 H 1.080313 2.700985 0.000000 14 H 1.080298 4.022462 1.801158 0.000000 15 H 2.700792 1.080633 2.084383 3.723753 0.000000 16 H 4.022250 1.080451 3.723051 5.102448 1.800899 17 H 4.573679 5.305945 5.561278 4.764188 6.003063 18 H 5.304507 4.573807 6.002139 5.935224 5.561254 19 O 4.581991 3.524269 4.662229 5.351822 4.031934 16 17 18 19 16 H 0.000000 17 H 5.938708 0.000000 18 H 4.766762 2.459102 0.000000 19 O 3.660235 5.476134 4.690658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184076 0.8887850 0.7949137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9325334667 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000531 -0.000157 0.000370 Rot= 1.000000 0.000047 0.000011 0.000038 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) = -0.106856186801E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491996 -0.000119961 0.000352861 2 6 -0.000428286 -0.000103814 0.000306211 3 6 -0.000595671 -0.000129202 0.000427171 4 6 -0.000596301 -0.000131637 0.000443763 5 1 -0.000061570 -0.000010357 0.000049638 6 1 -0.000032595 -0.000008329 0.000023108 7 6 -0.000367563 -0.000099387 0.000244098 8 6 -0.000341912 -0.000091098 0.000233329 9 16 0.001562827 0.000404649 -0.001329086 10 8 0.001428844 0.000304864 -0.001060793 11 6 -0.000147471 -0.000076597 0.000101078 12 6 -0.000221370 -0.000071785 0.000130279 13 1 0.000005489 -0.000009455 -0.000003606 14 1 -0.000013826 -0.000006411 0.000009447 15 1 -0.000011770 -0.000005277 0.000006062 16 1 -0.000016529 -0.000005403 0.000009005 17 1 -0.000061544 -0.000010080 0.000046513 18 1 -0.000041806 -0.000010068 0.000030212 19 8 0.000433048 0.000179347 -0.000019288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562827 RMS 0.000422115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003227684 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 8.23560 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087186 -1.305152 1.695440 2 6 0 -0.088005 0.030153 1.747566 3 6 0 -1.414361 -1.526030 -0.211072 4 6 0 -0.598924 -2.107362 0.690029 5 1 0 -1.922186 -2.110732 -0.979231 6 1 0 0.412817 0.642942 2.498055 7 6 0 -1.655764 -0.071967 -0.230267 8 6 0 -0.987380 0.740484 0.820854 9 16 0 1.780535 0.201684 -0.643564 10 8 0 1.262807 -0.734087 -1.559948 11 6 0 -2.439646 0.469234 -1.177550 12 6 0 -1.178534 2.064125 0.949257 13 1 0 -2.647680 1.526659 -1.252667 14 1 0 -2.923256 -0.111052 -1.949828 15 1 0 -1.827829 2.641284 0.306566 16 1 0 -0.690314 2.665482 1.702501 17 1 0 -0.417859 -3.180656 0.695371 18 1 0 0.737924 -1.829387 2.393861 19 8 0 1.971267 1.595827 -0.583004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347757 0.000000 3 C 2.436846 2.831463 0.000000 4 C 1.457786 2.438932 1.347170 0.000000 5 H 3.440989 3.922121 1.090794 2.130133 0.000000 6 H 2.131970 1.090673 3.922038 3.443363 5.012632 7 C 2.875234 2.525890 1.474091 2.471171 2.188262 8 C 2.470672 1.473852 2.526711 2.877193 3.499086 9 S 3.257135 3.039468 3.657787 3.573792 4.378365 10 O 3.507956 3.653547 3.100625 3.227123 3.518035 11 C 4.217510 3.778797 2.442615 3.676269 2.638810 12 C 3.675712 2.442046 3.780368 4.219531 4.658488 13 H 4.918331 4.218158 3.453245 4.601909 3.719102 14 H 4.876127 4.661470 2.702258 4.044331 2.437810 15 H 4.601153 3.452749 4.219646 4.920049 4.923803 16 H 4.046046 2.703658 4.664202 4.879907 5.614394 17 H 2.184657 3.394881 2.133645 1.088473 2.492395 18 H 1.089071 2.134888 3.392644 2.183456 4.305009 19 O 4.142071 3.481881 4.620260 4.684026 5.390228 6 7 8 9 10 6 H 0.000000 7 C 3.497694 0.000000 8 C 2.187023 1.487169 0.000000 9 S 3.454726 3.471865 3.177448 0.000000 10 O 4.368762 3.274831 3.592482 1.408357 0.000000 11 C 4.655833 1.343396 2.485210 4.262235 3.911824 12 C 2.636462 2.486345 1.343522 3.842115 4.481768 13 H 4.920926 2.141215 2.770227 4.662151 4.527395 14 H 5.610842 2.136575 3.485600 4.891807 4.250094 15 H 3.717054 2.771196 2.141001 4.458104 4.942574 16 H 2.437309 3.487308 2.138029 4.204690 5.100523 17 H 4.308085 3.471767 3.964271 4.250401 3.727842 18 H 2.495789 3.962868 3.472070 3.799769 4.136157 19 O 3.581854 4.007657 3.384675 1.408432 2.623897 11 12 13 14 15 11 C 0.000000 12 C 2.942343 0.000000 13 H 1.080309 2.701061 0.000000 14 H 1.080289 4.022455 1.801131 0.000000 15 H 2.700873 1.080625 2.084647 3.723792 0.000000 16 H 4.022233 1.080447 3.723066 5.102419 1.800878 17 H 4.573527 5.305734 5.561094 4.764090 6.002847 18 H 5.304299 4.573743 6.001877 5.935027 5.561187 19 O 4.591171 3.533889 4.667752 5.360784 4.039487 16 17 18 19 16 H 0.000000 17 H 5.938508 0.000000 18 H 4.766728 2.458990 0.000000 19 O 3.667657 5.491535 4.702654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167202 0.8800236 0.7886114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4592475169 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 0.000013 0.000035 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) = -0.109050534538E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468986 -0.000110429 0.000340051 2 6 -0.000403948 -0.000095130 0.000290460 3 6 -0.000522991 -0.000113210 0.000376140 4 6 -0.000546024 -0.000118937 0.000408065 5 1 -0.000052662 -0.000009173 0.000041757 6 1 -0.000031237 -0.000007671 0.000022356 7 6 -0.000330954 -0.000089124 0.000221063 8 6 -0.000317226 -0.000082696 0.000217338 9 16 0.001476824 0.000365523 -0.001239212 10 8 0.001290232 0.000285899 -0.000966383 11 6 -0.000146075 -0.000071827 0.000100648 12 6 -0.000214941 -0.000066293 0.000128411 13 1 0.000002396 -0.000008519 -0.000001529 14 1 -0.000013206 -0.000006047 0.000009101 15 1 -0.000011517 -0.000004943 0.000006116 16 1 -0.000016959 -0.000005060 0.000009691 17 1 -0.000056207 -0.000008859 0.000042480 18 1 -0.000040974 -0.000009395 0.000030084 19 8 0.000404456 0.000155892 -0.000036635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476824 RMS 0.000390016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003121711 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 8.54065 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077902 -1.307197 1.702259 2 6 0 -0.096043 0.028228 1.753374 3 6 0 -1.424260 -1.528259 -0.203816 4 6 0 -0.609563 -2.109601 0.697871 5 1 0 -1.934188 -2.113328 -0.970289 6 1 0 0.405409 0.641145 2.503305 7 6 0 -1.662039 -0.073701 -0.225856 8 6 0 -0.993572 0.738815 0.825132 9 16 0 1.791513 0.204254 -0.652622 10 8 0 1.281368 -0.730146 -1.574239 11 6 0 -2.442671 0.467850 -1.175624 12 6 0 -1.182826 2.062881 0.951845 13 1 0 -2.647746 1.525682 -1.253042 14 1 0 -2.926393 -0.112520 -1.947758 15 1 0 -1.830675 2.640306 0.307948 16 1 0 -0.694451 2.664329 1.704909 17 1 0 -0.430792 -3.183289 0.705186 18 1 0 0.728068 -1.831568 2.401073 19 8 0 1.977309 1.598473 -0.583627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347676 0.000000 3 C 2.436900 2.831502 0.000000 4 C 1.457825 2.438873 1.347119 0.000000 5 H 3.441056 3.922165 1.090785 2.130119 0.000000 6 H 2.131894 1.090651 3.922054 3.443307 5.012653 7 C 2.875159 2.525883 1.474030 2.471006 2.188224 8 C 2.470542 1.473813 2.526629 2.877001 3.499002 9 S 3.281222 3.063115 3.680248 3.597628 4.399199 10 O 3.537903 3.680408 3.136155 3.262055 3.552147 11 C 4.217380 3.778751 2.442545 3.676075 2.638787 12 C 3.675593 2.441999 3.780230 4.219330 4.658312 13 H 4.918147 4.218067 3.453165 4.601689 3.719074 14 H 4.876030 4.661444 2.702231 4.044180 2.437858 15 H 4.601039 3.452703 4.219481 4.919835 4.923580 16 H 4.045931 2.703603 4.664081 4.879728 5.614236 17 H 2.184638 3.394789 2.133632 1.088493 2.492435 18 H 1.089046 2.134834 3.392633 2.183450 4.305006 19 O 4.156434 3.496575 4.635880 4.699357 5.406180 6 7 8 9 10 6 H 0.000000 7 C 3.497666 0.000000 8 C 2.186996 1.487147 0.000000 9 S 3.474483 3.490904 3.197845 0.000000 10 O 4.390229 3.303438 3.618036 1.408095 0.000000 11 C 4.655761 1.343399 2.485223 4.274498 3.932246 12 C 2.636447 2.486284 1.343512 3.856877 4.500484 13 H 4.920803 2.141204 2.770245 4.670514 4.542011 14 H 5.610782 2.136596 3.485611 4.902689 4.269219 15 H 3.717030 2.771141 2.141002 4.469597 4.958567 16 H 2.437294 3.487247 2.138010 4.217812 5.116555 17 H 4.307988 3.471649 3.964090 4.272907 3.761007 18 H 2.495771 3.962760 3.471960 3.821066 4.162016 19 O 3.593953 4.021073 3.398493 1.408235 2.624522 11 12 13 14 15 11 C 0.000000 12 C 2.942356 0.000000 13 H 1.080304 2.701130 0.000000 14 H 1.080281 4.022448 1.801105 0.000000 15 H 2.700942 1.080617 2.084870 3.723823 0.000000 16 H 4.022221 1.080442 3.723084 5.102394 1.800856 17 H 4.573393 5.305535 5.560931 4.764007 6.002644 18 H 5.304118 4.573676 6.001650 5.934858 5.561115 19 O 4.600543 3.543981 4.673816 5.369790 4.047353 16 17 18 19 16 H 0.000000 17 H 5.938316 0.000000 18 H 4.766686 2.458889 0.000000 19 O 3.675833 5.506835 4.715318 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150574 0.8712941 0.7823052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9883379151 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000552 -0.000155 0.000391 Rot= 1.000000 0.000041 0.000016 0.000032 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) = -0.111069912599E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000446231 -0.000101407 0.000327498 2 6 -0.000385090 -0.000087439 0.000279153 3 6 -0.000457848 -0.000099327 0.000331057 4 6 -0.000497111 -0.000106780 0.000373328 5 1 -0.000044771 -0.000008159 0.000034965 6 1 -0.000030603 -0.000007095 0.000022235 7 6 -0.000298652 -0.000079895 0.000201241 8 6 -0.000296108 -0.000075105 0.000204353 9 16 0.001394559 0.000330211 -0.001157331 10 8 0.001163768 0.000267159 -0.000882059 11 6 -0.000142509 -0.000066942 0.000099254 12 6 -0.000206656 -0.000060784 0.000124970 13 1 -0.000000082 -0.000007605 0.000000176 14 1 -0.000012341 -0.000005655 0.000008621 15 1 -0.000010791 -0.000004599 0.000005872 16 1 -0.000017104 -0.000004689 0.000010098 17 1 -0.000050818 -0.000007807 0.000038434 18 1 -0.000039989 -0.000008700 0.000029762 19 8 0.000378377 0.000134620 -0.000051626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394559 RMS 0.000360766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003045231 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 8.84570 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068317 -1.309243 1.709377 2 6 0 -0.104393 0.026307 1.759470 3 6 0 -1.433654 -1.530375 -0.196904 4 6 0 -0.620035 -2.111777 0.705653 5 1 0 -1.945165 -2.115727 -0.962092 6 1 0 0.397465 0.639320 2.509018 7 6 0 -1.668197 -0.075388 -0.221501 8 6 0 -0.999865 0.737172 0.829512 9 16 0 1.802749 0.206746 -0.661820 10 8 0 1.299536 -0.726140 -1.588398 11 6 0 -2.445843 0.466454 -1.173554 12 6 0 -1.187284 2.061647 0.954565 13 1 0 -2.648331 1.524629 -1.252999 14 1 0 -2.929545 -0.113987 -1.945635 15 1 0 -1.833546 2.639350 0.309336 16 1 0 -0.698950 2.663159 1.707596 17 1 0 -0.443407 -3.185823 0.714819 18 1 0 0.717657 -1.833773 2.408802 19 8 0 1.983450 1.601011 -0.584530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.436950 2.831535 0.000000 4 C 1.457859 2.438815 1.347075 0.000000 5 H 3.441116 3.922200 1.090777 2.130108 0.000000 6 H 2.131821 1.090628 3.922064 3.443250 5.012664 7 C 2.875095 2.525880 1.473976 2.470858 2.188189 8 C 2.470423 1.473778 2.526554 2.876825 3.498925 9 S 3.305911 3.087457 3.702437 3.621521 4.419378 10 O 3.568085 3.707480 3.170706 3.296576 3.584871 11 C 4.217274 3.778723 2.442478 3.675904 2.638760 12 C 3.675484 2.441953 3.780107 4.219147 4.658156 13 H 4.917996 4.218004 3.453090 4.601495 3.719041 14 H 4.875955 4.661434 2.702205 4.044049 2.437894 15 H 4.600933 3.452659 4.219336 4.919643 4.923387 16 H 4.045823 2.703550 4.663972 4.879563 5.614093 17 H 2.184619 3.394702 2.133620 1.088511 2.492472 18 H 1.089022 2.134782 3.392623 2.183443 4.305003 19 O 4.171250 3.511854 4.651068 4.714605 5.421321 6 7 8 9 10 6 H 0.000000 7 C 3.497642 0.000000 8 C 2.186971 1.487128 0.000000 9 S 3.495162 3.510120 3.218705 0.000000 10 O 4.412146 3.331565 3.643462 1.407852 0.000000 11 C 4.655708 1.343403 2.485240 4.287173 3.952498 12 C 2.636431 2.486227 1.343503 3.872164 4.519147 13 H 4.920713 2.141192 2.770268 4.679575 4.556765 14 H 5.610740 2.136616 3.485625 4.913823 4.288062 15 H 3.717006 2.771088 2.141002 4.481445 4.974346 16 H 2.437279 3.487190 2.137991 4.231618 5.132725 17 H 4.307892 3.471544 3.963924 4.295332 3.793772 18 H 2.495747 3.962665 3.471857 3.843157 4.188442 19 O 3.606971 4.034431 3.412609 1.408049 2.625095 11 12 13 14 15 11 C 0.000000 12 C 2.942364 0.000000 13 H 1.080300 2.701183 0.000000 14 H 1.080272 4.022440 1.801080 0.000000 15 H 2.700990 1.080609 2.085034 3.723838 0.000000 16 H 4.022210 1.080436 3.723098 5.102371 1.800835 17 H 4.573273 5.305354 5.560788 4.763935 6.002461 18 H 5.303966 4.573609 6.001460 5.934718 5.561045 19 O 4.610077 3.554512 4.680394 5.378787 4.055442 16 17 18 19 16 H 0.000000 17 H 5.938140 0.000000 18 H 4.766641 2.458798 0.000000 19 O 3.684735 5.521932 4.728637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134091 0.8626074 0.7760057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5199690458 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000559 -0.000152 0.000400 Rot= 1.000000 0.000038 0.000019 0.000029 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) = -0.112930990565E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424312 -0.000093011 0.000315505 2 6 -0.000370283 -0.000080491 0.000271028 3 6 -0.000399250 -0.000087203 0.000291091 4 6 -0.000450389 -0.000095301 0.000340275 5 1 -0.000037728 -0.000007271 0.000029097 6 1 -0.000030464 -0.000006582 0.000022512 7 6 -0.000269877 -0.000071565 0.000184045 8 6 -0.000277720 -0.000068201 0.000193667 9 16 0.001315489 0.000298256 -0.001082676 10 8 0.001049415 0.000248977 -0.000807275 11 6 -0.000137529 -0.000062104 0.000097275 12 6 -0.000197190 -0.000055378 0.000120533 13 1 -0.000002089 -0.000006729 0.000001595 14 1 -0.000011334 -0.000005252 0.000008076 15 1 -0.000009735 -0.000004274 0.000005452 16 1 -0.000017053 -0.000004308 0.000010299 17 1 -0.000045547 -0.000006921 0.000034519 18 1 -0.000038965 -0.000008010 0.000029322 19 8 0.000354563 0.000115371 -0.000064339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315489 RMS 0.000334159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003003416 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 9.15075 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058441 -1.311281 1.716801 2 6 0 -0.113113 0.024386 1.765912 3 6 0 -1.442515 -1.532376 -0.190341 4 6 0 -0.630278 -2.113878 0.713337 5 1 0 -1.955090 -2.117934 -0.954650 6 1 0 0.388854 0.637455 2.515309 7 6 0 -1.674233 -0.077025 -0.217190 8 6 0 -1.006273 0.735555 0.834018 9 16 0 1.814212 0.209153 -0.671159 10 8 0 1.317290 -0.722081 -1.602441 11 6 0 -2.449136 0.465054 -1.171348 12 6 0 -1.191874 2.060435 0.957397 13 1 0 -2.649415 1.523513 -1.252543 14 1 0 -2.932661 -0.115442 -1.943486 15 1 0 -1.836359 2.638435 0.310670 16 1 0 -0.703785 2.661987 1.710543 17 1 0 -0.455592 -3.188241 0.724196 18 1 0 0.706700 -1.835989 2.417056 19 8 0 1.989690 1.603432 -0.585715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347534 0.000000 3 C 2.436995 2.831563 0.000000 4 C 1.457887 2.438759 1.347036 0.000000 5 H 3.441169 3.922228 1.090769 2.130099 0.000000 6 H 2.131750 1.090605 3.922068 3.443191 5.012669 7 C 2.875042 2.525881 1.473927 2.470727 2.188158 8 C 2.470316 1.473745 2.526487 2.876666 3.498855 9 S 3.331186 3.112561 3.724296 3.645384 4.438844 10 O 3.598503 3.734846 3.204236 3.330607 3.616146 11 C 4.217192 3.778716 2.442414 3.675754 2.638724 12 C 3.675384 2.441909 3.780003 4.218986 4.658024 13 H 4.917879 4.217971 3.453018 4.601326 3.719000 14 H 4.875902 4.661442 2.702176 4.043937 2.437913 15 H 4.600840 3.452617 4.219217 4.919476 4.923228 16 H 4.045724 2.703497 4.663879 4.879417 5.613970 17 H 2.184600 3.394619 2.133608 1.088527 2.492504 18 H 1.088998 2.134731 3.392614 2.183436 4.305000 19 O 4.186508 3.527792 4.665795 4.729710 5.435620 6 7 8 9 10 6 H 0.000000 7 C 3.497622 0.000000 8 C 2.186948 1.487111 0.000000 9 S 3.516911 3.529481 3.240030 0.000000 10 O 4.434659 3.359201 3.668786 1.407628 0.000000 11 C 4.655679 1.343407 2.485260 4.300211 3.972543 12 C 2.636411 2.486174 1.343494 3.887929 4.537739 13 H 4.920658 2.141181 2.770294 4.689297 4.571637 14 H 5.610719 2.136636 3.485642 4.925138 4.306554 15 H 3.716978 2.771037 2.141001 4.493558 4.989846 16 H 2.437260 3.487136 2.137974 4.246081 5.149032 17 H 4.307798 3.471449 3.963772 4.317559 3.826003 18 H 2.495717 3.962582 3.471762 3.866039 4.215445 19 O 3.621068 4.047725 3.427047 1.407873 2.625617 11 12 13 14 15 11 C 0.000000 12 C 2.942364 0.000000 13 H 1.080296 2.701212 0.000000 14 H 1.080263 4.022425 1.801056 0.000000 15 H 2.701010 1.080602 2.085125 3.723833 0.000000 16 H 4.022197 1.080428 3.723101 5.102346 1.800813 17 H 4.573169 5.305196 5.560664 4.763874 6.002306 18 H 5.303843 4.573545 6.001310 5.934608 5.560979 19 O 4.619746 3.565445 4.687466 5.387728 4.063667 16 17 18 19 16 H 0.000000 17 H 5.937984 0.000000 18 H 4.766594 2.458716 0.000000 19 O 3.694340 5.536733 4.742607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117665 0.8539753 0.7697246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0543752579 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 0.000023 0.000026 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) = -0.114649306844E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403615 -0.000085305 0.000304238 2 6 -0.000358333 -0.000074113 0.000265022 3 6 -0.000346389 -0.000076569 0.000255581 4 6 -0.000406415 -0.000084570 0.000309385 5 1 -0.000031396 -0.000006466 0.000024028 6 1 -0.000030656 -0.000006130 0.000022991 7 6 -0.000244007 -0.000064025 0.000169001 8 6 -0.000261390 -0.000061889 0.000184695 9 16 0.001239095 0.000269236 -0.001014466 10 8 0.000946877 0.000231634 -0.000741303 11 6 -0.000131724 -0.000057410 0.000094980 12 6 -0.000187060 -0.000050182 0.000115521 13 1 -0.000003737 -0.000005908 0.000002789 14 1 -0.000010254 -0.000004845 0.000007512 15 1 -0.000008455 -0.000003996 0.000004956 16 1 -0.000016873 -0.000003933 0.000010350 17 1 -0.000040506 -0.000006171 0.000030820 18 1 -0.000037973 -0.000007341 0.000028800 19 8 0.000332811 0.000097983 -0.000074900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239095 RMS 0.000309970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003007779 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 9.45579 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048281 -1.313302 1.724537 2 6 0 -0.122249 0.022465 1.772748 3 6 0 -1.450813 -1.534261 -0.184138 4 6 0 -0.640237 -2.115893 0.720895 5 1 0 -1.963923 -2.119951 -0.947976 6 1 0 0.379474 0.635543 2.522268 7 6 0 -1.680139 -0.078612 -0.212918 8 6 0 -1.012807 0.733968 0.838668 9 16 0 1.825864 0.211469 -0.680636 10 8 0 1.334623 -0.717985 -1.616389 11 6 0 -2.452527 0.463658 -1.169011 12 6 0 -1.196567 2.059256 0.960325 13 1 0 -2.650982 1.522342 -1.251675 14 1 0 -2.935697 -0.116875 -1.941330 15 1 0 -1.839043 2.637578 0.311900 16 1 0 -0.708929 2.660825 1.713737 17 1 0 -0.467254 -3.190530 0.733260 18 1 0 0.695199 -1.838209 2.425849 19 8 0 1.996027 1.605726 -0.587180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.437036 2.831587 0.000000 4 C 1.457912 2.438705 1.347002 0.000000 5 H 3.441216 3.922251 1.090762 2.130092 0.000000 6 H 2.131680 1.090582 3.922070 3.443131 5.012668 7 C 2.875000 2.525888 1.473883 2.470611 2.188129 8 C 2.470219 1.473715 2.526429 2.876523 3.498795 9 S 3.357020 3.138464 3.745757 3.669135 4.457519 10 O 3.629168 3.762578 3.236712 3.364092 3.645914 11 C 4.217137 3.778729 2.442352 3.675625 2.638678 12 C 3.675297 2.441865 3.779920 4.218850 4.657919 13 H 4.917798 4.217969 3.452950 4.601183 3.718949 14 H 4.875873 4.661468 2.702144 4.043841 2.437911 15 H 4.600759 3.452575 4.219125 4.919340 4.923105 16 H 4.045635 2.703445 4.663803 4.879292 5.613870 17 H 2.184581 3.394541 2.133597 1.088541 2.492531 18 H 1.088976 2.134682 3.392607 2.183429 4.304997 19 O 4.202198 3.544441 4.680028 4.744617 5.449041 6 7 8 9 10 6 H 0.000000 7 C 3.497608 0.000000 8 C 2.186925 1.487095 0.000000 9 S 3.539841 3.548939 3.261800 0.000000 10 O 4.457895 3.386343 3.694035 1.407422 0.000000 11 C 4.655675 1.343411 2.485284 4.313553 3.992359 12 C 2.636386 2.486125 1.343487 3.904121 4.556253 13 H 4.920642 2.141170 2.770323 4.699641 4.586625 14 H 5.610721 2.136656 3.485660 4.936559 4.324644 15 H 3.716946 2.770988 2.141001 4.505849 5.005023 16 H 2.437234 3.487085 2.137958 4.261166 5.165481 17 H 4.307706 3.471365 3.963637 4.339480 3.857601 18 H 2.495681 3.962512 3.471673 3.889708 4.243047 19 O 3.636367 4.060944 3.441815 1.407708 2.626092 11 12 13 14 15 11 C 0.000000 12 C 2.942352 0.000000 13 H 1.080292 2.701211 0.000000 14 H 1.080254 4.022402 1.801033 0.000000 15 H 2.700998 1.080596 2.085129 3.723803 0.000000 16 H 4.022178 1.080420 3.723088 5.102316 1.800790 17 H 4.573077 5.305064 5.560558 4.763821 6.002183 18 H 5.303752 4.573485 6.001201 5.934530 5.560920 19 O 4.629523 3.576747 4.695019 5.396571 4.071956 16 17 18 19 16 H 0.000000 17 H 5.937853 0.000000 18 H 4.766548 2.458644 0.000000 19 O 3.704624 5.551161 4.757224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101221 0.8454108 0.7634738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5918584171 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000567 -0.000145 0.000417 Rot= 1.000000 0.000032 0.000026 0.000023 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) = -0.116239139962E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384310 -0.000078301 0.000293706 2 6 -0.000348300 -0.000068197 0.000260292 3 6 -0.000298619 -0.000067199 0.000223990 4 6 -0.000365496 -0.000074594 0.000280917 5 1 -0.000025663 -0.000005706 0.000019667 6 1 -0.000031052 -0.000005746 0.000023503 7 6 -0.000220563 -0.000057207 0.000155729 8 6 -0.000246569 -0.000056097 0.000176952 9 16 0.001164904 0.000242774 -0.000951893 10 8 0.000855606 0.000215319 -0.000683301 11 6 -0.000125508 -0.000052924 0.000092532 12 6 -0.000176649 -0.000045275 0.000110240 13 1 -0.000005093 -0.000005157 0.000003793 14 1 -0.000009165 -0.000004441 0.000006977 15 1 -0.000007035 -0.000003786 0.000004469 16 1 -0.000016606 -0.000003575 0.000010281 17 1 -0.000035771 -0.000005523 0.000027403 18 1 -0.000037062 -0.000006702 0.000028212 19 8 0.000312951 0.000082336 -0.000083470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164904 RMS 0.000287955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003063868 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 9.76083 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037842 -1.315300 1.732594 2 6 0 -0.131830 0.020547 1.780011 3 6 0 -1.458516 -1.536026 -0.178303 4 6 0 -0.649867 -2.117815 0.728307 5 1 0 -1.971624 -2.121779 -0.942085 6 1 0 0.369250 0.633581 2.529962 7 6 0 -1.685902 -0.080145 -0.208680 8 6 0 -1.019465 0.732412 0.843472 9 16 0 1.837657 0.213689 -0.690243 10 8 0 1.351537 -0.713863 -1.630264 11 6 0 -2.455996 0.462272 -1.166545 12 6 0 -1.201334 2.058118 0.963335 13 1 0 -2.653023 1.521127 -1.250394 14 1 0 -2.938619 -0.118280 -1.939179 15 1 0 -1.841537 2.636794 0.312991 16 1 0 -0.714358 2.659683 1.717166 17 1 0 -0.478319 -3.192679 0.741968 18 1 0 0.683150 -1.840424 2.435191 19 8 0 2.002461 1.607882 -0.588918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.437075 2.831608 0.000000 4 C 1.457932 2.438654 1.346973 0.000000 5 H 3.441259 3.922270 1.090756 2.130086 0.000000 6 H 2.131610 1.090559 3.922068 3.443071 5.012665 7 C 2.874969 2.525900 1.473844 2.470509 2.188102 8 C 2.470133 1.473687 2.526380 2.876397 3.498746 9 S 3.383382 3.165175 3.766741 3.692691 4.475316 10 O 3.660100 3.790740 3.268110 3.396993 3.674128 11 C 4.217107 3.778764 2.442290 3.675516 2.638621 12 C 3.675223 2.441822 3.779861 4.218741 4.657844 13 H 4.917752 4.217998 3.452884 4.601064 3.718888 14 H 4.875868 4.661513 2.702109 4.043762 2.437886 15 H 4.600694 3.452535 4.219064 4.919236 4.923023 16 H 4.045557 2.703392 4.663747 4.879189 5.613796 17 H 2.184563 3.394467 2.133585 1.088553 2.492553 18 H 1.088954 2.134635 3.392602 2.183423 4.304995 19 O 4.218309 3.561833 4.693732 4.759280 5.461543 6 7 8 9 10 6 H 0.000000 7 C 3.497602 0.000000 8 C 2.186904 1.487081 0.000000 9 S 3.564021 3.568432 3.283976 0.000000 10 O 4.481961 3.412995 3.719238 1.407233 0.000000 11 C 4.655698 1.343415 2.485309 4.327136 4.011937 12 C 2.636354 2.486080 1.343481 3.920676 4.574690 13 H 4.920667 2.141159 2.770353 4.710560 4.601737 14 H 5.610750 2.136675 3.485681 4.948015 4.342302 15 H 3.716908 2.770942 2.141001 4.518228 5.019847 16 H 2.437198 3.487038 2.137944 4.276831 5.182086 17 H 4.307617 3.471291 3.963519 4.361000 3.888495 18 H 2.495639 3.962455 3.471592 3.914154 4.271277 19 O 3.652951 4.074069 3.456910 1.407552 2.626519 11 12 13 14 15 11 C 0.000000 12 C 2.942327 0.000000 13 H 1.080289 2.701177 0.000000 14 H 1.080245 4.022369 1.801012 0.000000 15 H 2.700950 1.080590 2.085041 3.723747 0.000000 16 H 4.022151 1.080410 3.723055 5.102281 1.800767 17 H 4.572997 5.304962 5.560469 4.763775 6.002095 18 H 5.303692 4.573431 6.001134 5.934484 5.560869 19 O 4.639387 3.588384 4.703043 5.405285 4.080247 16 17 18 19 16 H 0.000000 17 H 5.937749 0.000000 18 H 4.766503 2.458579 0.000000 19 O 3.715563 5.565152 4.772487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084705 0.8369273 0.7572655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1327724557 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000567 -0.000140 0.000424 Rot= 1.000000 0.000030 0.000030 0.000020 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) = -0.117713382230E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366395 -0.000071976 0.000283783 2 6 -0.000339432 -0.000062687 0.000256168 3 6 -0.000255430 -0.000058931 0.000195894 4 6 -0.000327755 -0.000065345 0.000254962 5 1 -0.000020445 -0.000004953 0.000015956 6 1 -0.000031559 -0.000005442 0.000023922 7 6 -0.000199195 -0.000051058 0.000143921 8 6 -0.000232864 -0.000050776 0.000170085 9 16 0.001092479 0.000218517 -0.000894153 10 8 0.000774877 0.000200176 -0.000632337 11 6 -0.000119147 -0.000048677 0.000090014 12 6 -0.000166196 -0.000040698 0.000104873 13 1 -0.000006219 -0.000004496 0.000004648 14 1 -0.000008096 -0.000004037 0.000006486 15 1 -0.000005535 -0.000003659 0.000004041 16 1 -0.000016286 -0.000003241 0.000010116 17 1 -0.000031382 -0.000004937 0.000024299 18 1 -0.000036255 -0.000006096 0.000027550 19 8 0.000294837 0.000068316 -0.000090229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092479 RMS 0.000267860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003178878 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 10.06587 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027130 -1.317269 1.740975 2 6 0 -0.141875 0.018631 1.787718 3 6 0 -1.465597 -1.537669 -0.172843 4 6 0 -0.659133 -2.119639 0.735558 5 1 0 -1.978156 -2.123420 -0.936987 6 1 0 0.358135 0.631568 2.538432 7 6 0 -1.691507 -0.081621 -0.204478 8 6 0 -1.026243 0.730891 0.848433 9 16 0 1.849535 0.215807 -0.699967 10 8 0 1.368048 -0.709725 -1.644096 11 6 0 -2.459527 0.460903 -1.163953 12 6 0 -1.206148 2.057029 0.966416 13 1 0 -2.655531 1.519872 -1.248698 14 1 0 -2.941401 -0.119650 -1.937042 15 1 0 -1.843791 2.636092 0.313913 16 1 0 -0.720050 2.658569 1.720817 17 1 0 -0.488733 -3.194682 0.750294 18 1 0 0.670551 -1.842629 2.445094 19 8 0 2.008989 1.609893 -0.590920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347360 0.000000 3 C 2.437110 2.831627 0.000000 4 C 1.457950 2.438606 1.346946 0.000000 5 H 3.441298 3.922287 1.090751 2.130081 0.000000 6 H 2.131542 1.090537 3.922065 3.443012 5.012660 7 C 2.874948 2.525917 1.473809 2.470421 2.188077 8 C 2.470058 1.473661 2.526341 2.876288 3.498708 9 S 3.410231 3.192674 3.787167 3.715973 4.492147 10 O 3.691324 3.819387 3.298427 3.429296 3.700760 11 C 4.217104 3.778820 2.442229 3.675426 2.638552 12 C 3.675160 2.441778 3.779825 4.218657 4.657799 13 H 4.917742 4.218059 3.452820 4.600969 3.718814 14 H 4.875887 4.661578 2.702068 4.043697 2.437836 15 H 4.600643 3.452495 4.219033 4.919164 4.922983 16 H 4.045489 2.703338 4.663712 4.879111 5.613749 17 H 2.184546 3.394399 2.133574 1.088564 2.492569 18 H 1.088934 2.134588 3.392598 2.183416 4.304993 19 O 4.234829 3.579979 4.706876 4.773660 5.473090 6 7 8 9 10 6 H 0.000000 7 C 3.497603 0.000000 8 C 2.186884 1.487069 0.000000 9 S 3.589479 3.587889 3.306501 0.000000 10 O 4.506943 3.439171 3.744423 1.407061 0.000000 11 C 4.655749 1.343421 2.485336 4.340894 4.031282 12 C 2.636314 2.486038 1.343476 3.937528 4.593059 13 H 4.920734 2.141149 2.770384 4.722002 4.616994 14 H 5.610805 2.136693 3.485703 4.959430 4.359514 15 H 3.716864 2.770899 2.141001 4.530606 5.034303 16 H 2.437152 3.486995 2.137932 4.293023 5.198866 17 H 4.307530 3.471226 3.963417 4.382030 3.918641 18 H 2.495590 3.962411 3.471519 3.939362 4.300168 19 O 3.670869 4.087081 3.472321 1.407406 2.626902 11 12 13 14 15 11 C 0.000000 12 C 2.942286 0.000000 13 H 1.080285 2.701107 0.000000 14 H 1.080236 4.022325 1.800992 0.000000 15 H 2.700865 1.080584 2.084855 3.723662 0.000000 16 H 4.022117 1.080400 3.723001 5.102239 1.800744 17 H 4.572928 5.304890 5.560396 4.763736 6.002045 18 H 5.303665 4.573382 6.001111 5.934473 5.560826 19 O 4.649320 3.600324 4.711531 5.413846 4.088487 16 17 18 19 16 H 0.000000 17 H 5.937674 0.000000 18 H 4.766459 2.458522 0.000000 19 O 3.727130 5.578657 4.788393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068085 0.8285383 0.7511113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6774994874 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000567 -0.000135 0.000432 Rot= 1.000000 0.000027 0.000035 0.000016 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) = -0.119083451523E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000349756 -0.000066298 0.000274275 2 6 -0.000331165 -0.000057524 0.000252131 3 6 -0.000216427 -0.000051622 0.000170953 4 6 -0.000293159 -0.000056769 0.000231477 5 1 -0.000015680 -0.000004179 0.000012850 6 1 -0.000032115 -0.000005230 0.000024154 7 6 -0.000179618 -0.000045527 0.000133319 8 6 -0.000219964 -0.000045894 0.000163811 9 16 0.001021462 0.000196161 -0.000840412 10 8 0.000703812 0.000186260 -0.000587503 11 6 -0.000112827 -0.000044691 0.000087483 12 6 -0.000155850 -0.000036483 0.000099526 13 1 -0.000007139 -0.000003943 0.000005361 14 1 -0.000007076 -0.000003634 0.000006056 15 1 -0.000003997 -0.000003621 0.000003707 16 1 -0.000015933 -0.000002939 0.000009871 17 1 -0.000027353 -0.000004382 0.000021518 18 1 -0.000035551 -0.000005523 0.000026798 19 8 0.000278335 0.000055838 -0.000095374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021462 RMS 0.000249430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003359880 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 10.37091 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016153 -1.319206 1.749681 2 6 0 -0.152386 0.016723 1.795879 3 6 0 -1.472031 -1.539188 -0.167762 4 6 0 -0.668010 -2.121359 0.742640 5 1 0 -1.983494 -2.124874 -0.932685 6 1 0 0.346102 0.629507 2.547697 7 6 0 -1.696940 -0.083037 -0.200311 8 6 0 -1.033128 0.729410 0.853551 9 16 0 1.861436 0.217821 -0.709790 10 8 0 1.384183 -0.705581 -1.657914 11 6 0 -2.463105 0.459552 -1.161238 12 6 0 -1.210985 2.055994 0.969557 13 1 0 -2.658495 1.518584 -1.246590 14 1 0 -2.944025 -0.120983 -1.934922 15 1 0 -1.845767 2.635478 0.314651 16 1 0 -0.725979 2.657492 1.724681 17 1 0 -0.498457 -3.196534 0.758223 18 1 0 0.657399 -1.844820 2.455561 19 8 0 2.015614 1.611750 -0.593176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347311 0.000000 3 C 2.437144 2.831644 0.000000 4 C 1.457964 2.438559 1.346923 0.000000 5 H 3.441333 3.922302 1.090748 2.130076 0.000000 6 H 2.131474 1.090517 3.922061 3.442952 5.012654 7 C 2.874938 2.525940 1.473778 2.470345 2.188055 8 C 2.469993 1.473638 2.526312 2.876194 3.498682 9 S 3.437516 3.220915 3.806951 3.738905 4.507925 10 O 3.722867 3.848565 3.327673 3.461009 3.725801 11 C 4.217126 3.778897 2.442169 3.675352 2.638470 12 C 3.675110 2.441734 3.779812 4.218600 4.657784 13 H 4.917767 4.218149 3.452758 4.600896 3.718730 14 H 4.875930 4.661661 2.702023 4.043647 2.437761 15 H 4.600607 3.452457 4.219033 4.919124 4.922984 16 H 4.045431 2.703283 4.663695 4.879055 5.613730 17 H 2.184530 3.394336 2.133563 1.088574 2.492581 18 H 1.088914 2.134543 3.392596 2.183411 4.304993 19 O 4.251744 3.598878 4.719434 4.787728 5.483656 6 7 8 9 10 6 H 0.000000 7 C 3.497612 0.000000 8 C 2.186866 1.487058 0.000000 9 S 3.616206 3.607232 3.329303 0.000000 10 O 4.532906 3.464894 3.769621 1.406905 0.000000 11 C 4.655828 1.343426 2.485364 4.354755 4.050413 12 C 2.636268 2.486000 1.343472 3.954599 4.611377 13 H 4.920841 2.141139 2.770417 4.733911 4.632423 14 H 5.610887 2.136712 3.485725 4.970734 4.376286 15 H 3.716814 2.770859 2.141003 4.542896 5.048392 16 H 2.437095 3.486955 2.137921 4.309682 5.215840 17 H 4.307446 3.471169 3.963331 4.402497 3.948025 18 H 2.495535 3.962379 3.471452 3.965305 4.329753 19 O 3.690143 4.099964 3.488032 1.407270 2.627241 11 12 13 14 15 11 C 0.000000 12 C 2.942230 0.000000 13 H 1.080283 2.701000 0.000000 14 H 1.080228 4.022270 1.800974 0.000000 15 H 2.700742 1.080580 2.084574 3.723550 0.000000 16 H 4.022073 1.080390 3.722926 5.102190 1.800721 17 H 4.572870 5.304848 5.560340 4.763702 6.002031 18 H 5.303670 4.573338 6.001130 5.934494 5.560793 19 O 4.659310 3.612537 4.720479 5.422238 4.096636 16 17 18 19 16 H 0.000000 17 H 5.937628 0.000000 18 H 4.766417 2.458473 0.000000 19 O 3.739300 5.591639 4.804938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051353 0.8202564 0.7450217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2264203630 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 0.000039 0.000013 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) = -0.120359262747E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334191 -0.000061222 0.000264952 2 6 -0.000323073 -0.000052683 0.000247805 3 6 -0.000181273 -0.000045155 0.000148869 4 6 -0.000261580 -0.000048810 0.000210330 5 1 -0.000011322 -0.000003362 0.000010318 6 1 -0.000032666 -0.000005116 0.000024133 7 6 -0.000161653 -0.000040585 0.000123727 8 6 -0.000207652 -0.000041410 0.000157918 9 16 0.000951536 0.000175448 -0.000789913 10 8 0.000641473 0.000173584 -0.000547884 11 6 -0.000106616 -0.000040970 0.000084926 12 6 -0.000145694 -0.000032642 0.000094252 13 1 -0.000007882 -0.000003511 0.000005957 14 1 -0.000006113 -0.000003230 0.000005687 15 1 -0.000002451 -0.000003676 0.000003487 16 1 -0.000015550 -0.000002668 0.000009545 17 1 -0.000023685 -0.000003832 0.000019058 18 1 -0.000034936 -0.000004979 0.000025932 19 8 0.000263330 0.000044820 -0.000099097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951536 RMS 0.000232419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003629437 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 10.67595 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004919 -1.321107 1.758708 2 6 0 -0.163361 0.014824 1.804489 3 6 0 -1.477803 -1.540583 -0.163058 4 6 0 -0.676480 -2.122972 0.749549 5 1 0 -1.987621 -2.126143 -0.929172 6 1 0 0.333145 0.627401 2.557758 7 6 0 -1.702187 -0.084392 -0.196181 8 6 0 -1.040106 0.727970 0.858822 9 16 0 1.873295 0.219727 -0.719690 10 8 0 1.399978 -0.701435 -1.671750 11 6 0 -2.466718 0.458223 -1.158403 12 6 0 -1.215819 2.055017 0.972749 13 1 0 -2.661904 1.517265 -1.244075 14 1 0 -2.946480 -0.122275 -1.932821 15 1 0 -1.847432 2.634956 0.315191 16 1 0 -0.732122 2.656454 1.728744 17 1 0 -0.507469 -3.198234 0.765752 18 1 0 0.643700 -1.846994 2.466589 19 8 0 2.022339 1.613448 -0.595674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.437175 2.831658 0.000000 4 C 1.457976 2.438516 1.346903 0.000000 5 H 3.441366 3.922316 1.090745 2.130072 0.000000 6 H 2.131407 1.090497 3.922057 3.442893 5.012648 7 C 2.874937 2.525967 1.473750 2.470281 2.188034 8 C 2.469937 1.473617 2.526292 2.876115 3.498666 9 S 3.465178 3.249836 3.826016 3.761416 4.522573 10 O 3.754760 3.878310 3.355883 3.492153 3.749272 11 C 4.217172 3.778992 2.442108 3.675296 2.638376 12 C 3.675071 2.441690 3.779820 4.218566 4.657798 13 H 4.917825 4.218268 3.452698 4.600844 3.718634 14 H 4.875996 4.661762 2.701975 4.043611 2.437664 15 H 4.600585 3.452419 4.219061 4.919114 4.923023 16 H 4.045382 2.703227 4.663698 4.879020 5.613736 17 H 2.184516 3.394278 2.133551 1.088584 2.492588 18 H 1.088896 2.134500 3.392596 2.183407 4.304994 19 O 4.269041 3.618517 4.731392 4.801467 5.493227 6 7 8 9 10 6 H 0.000000 7 C 3.497628 0.000000 8 C 2.186850 1.487049 0.000000 9 S 3.644163 3.626379 3.352301 0.000000 10 O 4.559898 3.490197 3.794866 1.406764 0.000000 11 C 4.655932 1.343432 2.485393 4.368646 4.069358 12 C 2.636215 2.485965 1.343469 3.971810 4.629665 13 H 4.920986 2.141131 2.770449 4.746221 4.648056 14 H 5.610993 2.136731 3.485749 4.981856 4.392640 15 H 3.716759 2.770822 2.141006 4.555011 5.062126 16 H 2.437029 3.486918 2.137912 4.326739 5.233032 17 H 4.307366 3.471120 3.963261 4.422333 3.976654 18 H 2.495474 3.962360 3.471392 3.991944 4.360059 19 O 3.710768 4.112706 3.504027 1.407144 2.627538 11 12 13 14 15 11 C 0.000000 12 C 2.942160 0.000000 13 H 1.080280 2.700860 0.000000 14 H 1.080219 4.022204 1.800957 0.000000 15 H 2.700585 1.080576 2.084205 3.723411 0.000000 16 H 4.022021 1.080379 3.722830 5.102134 1.800697 17 H 4.572822 5.304833 5.560298 4.763674 6.002051 18 H 5.303706 4.573299 6.001190 5.934547 5.560767 19 O 4.669351 3.624997 4.729884 5.430456 4.104666 16 17 18 19 16 H 0.000000 17 H 5.937608 0.000000 18 H 4.766377 2.458432 0.000000 19 O 3.752044 5.604078 4.822112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034523 0.8120929 0.7390062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7798882297 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000562 -0.000125 0.000445 Rot= 1.000000 0.000022 0.000043 0.000010 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) = -0.121549269786E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319486 -0.000056702 0.000255586 2 6 -0.000314831 -0.000048140 0.000242927 3 6 -0.000149697 -0.000039430 0.000129394 4 6 -0.000232833 -0.000041408 0.000191341 5 1 -0.000007336 -0.000002486 0.000008321 6 1 -0.000033175 -0.000005097 0.000023821 7 6 -0.000145139 -0.000036184 0.000114987 8 6 -0.000195771 -0.000037299 0.000152228 9 16 0.000882461 0.000156126 -0.000742016 10 8 0.000586909 0.000162138 -0.000512600 11 6 -0.000100559 -0.000037523 0.000082331 12 6 -0.000135757 -0.000029167 0.000089059 13 1 -0.000008460 -0.000003209 0.000006438 14 1 -0.000005218 -0.000002830 0.000005381 15 1 -0.000000924 -0.000003817 0.000003391 16 1 -0.000015146 -0.000002433 0.000009152 17 1 -0.000020358 -0.000003267 0.000016899 18 1 -0.000034391 -0.000004462 0.000024932 19 8 0.000249711 0.000035192 -0.000101573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882461 RMS 0.000216605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004027310 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 10.98099 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006562 -1.322969 1.768048 2 6 0 -0.174786 0.012936 1.813535 3 6 0 -1.482907 -1.541854 -0.158725 4 6 0 -0.684532 -2.124478 0.756285 5 1 0 -1.990536 -2.127228 -0.926431 6 1 0 0.319272 0.625253 2.568597 7 6 0 -1.707238 -0.085685 -0.192090 8 6 0 -1.047164 0.726574 0.864237 9 16 0 1.885045 0.221523 -0.729642 10 8 0 1.415481 -0.697290 -1.685637 11 6 0 -2.470355 0.456917 -1.155449 12 6 0 -1.220629 2.054102 0.975982 13 1 0 -2.665745 1.515916 -1.241161 14 1 0 -2.948757 -0.123529 -1.930737 15 1 0 -1.848760 2.634528 0.315531 16 1 0 -0.738451 2.655460 1.732993 17 1 0 -0.515761 -3.199780 0.772886 18 1 0 0.629460 -1.849150 2.478167 19 8 0 2.029173 1.614982 -0.598404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347224 0.000000 3 C 2.437204 2.831672 0.000000 4 C 1.457986 2.438475 1.346885 0.000000 5 H 3.441396 3.922329 1.090744 2.130068 0.000000 6 H 2.131341 1.090478 3.922051 3.442836 5.012642 7 C 2.874945 2.525998 1.473725 2.470227 2.188016 8 C 2.469889 1.473597 2.526280 2.876048 3.498661 9 S 3.493149 3.279354 3.844287 3.783441 4.536021 10 O 3.787034 3.908654 3.383105 3.522769 3.771216 11 C 4.217240 3.779104 2.442048 3.675255 2.638272 12 C 3.675042 2.441647 3.779847 4.218554 4.657837 13 H 4.917913 4.218411 3.452641 4.600812 3.718529 14 H 4.876083 4.661879 2.701923 4.043588 2.437546 15 H 4.600574 3.452383 4.219115 4.919129 4.923097 16 H 4.045341 2.703171 4.663717 4.879003 5.613765 17 H 2.184503 3.394225 2.133540 1.088593 2.492591 18 H 1.088879 2.134458 3.392598 2.183404 4.304996 19 O 4.286709 3.638878 4.742746 4.814867 5.501800 6 7 8 9 10 6 H 0.000000 7 C 3.497652 0.000000 8 C 2.186837 1.487041 0.000000 9 S 3.673285 3.645248 3.375407 0.000000 10 O 4.587952 3.515127 3.820192 1.406639 0.000000 11 C 4.656058 1.343438 2.485422 4.382491 4.088155 12 C 2.636158 2.485934 1.343468 3.989074 4.647951 13 H 4.921165 2.141124 2.770482 4.758864 4.663930 14 H 5.611123 2.136749 3.485773 4.992727 4.408610 15 H 3.716700 2.770788 2.141010 4.566867 5.075525 16 H 2.436955 3.486885 2.137905 4.344116 5.250465 17 H 4.307289 3.471079 3.963205 4.441483 4.004559 18 H 2.495408 3.962352 3.471338 4.019231 4.391113 19 O 3.732723 4.125304 3.520289 1.407027 2.627793 11 12 13 14 15 11 C 0.000000 12 C 2.942076 0.000000 13 H 1.080279 2.700690 0.000000 14 H 1.080212 4.022128 1.800942 0.000000 15 H 2.700398 1.080574 2.083758 3.723250 0.000000 16 H 4.021963 1.080367 3.722716 5.102073 1.800674 17 H 4.572784 5.304843 5.560271 4.763651 6.002101 18 H 5.303769 4.573266 6.001287 5.934630 5.560749 19 O 4.679442 3.637683 4.739748 5.438504 4.112556 16 17 18 19 16 H 0.000000 17 H 5.937612 0.000000 18 H 4.766337 2.458397 0.000000 19 O 3.765335 5.615965 4.839906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017632 0.8040578 0.7330724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3382110555 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000557 -0.000119 0.000452 Rot= 1.000000 0.000020 0.000047 0.000007 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) = -0.122660576061E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305428 -0.000052690 0.000246009 2 6 -0.000306227 -0.000043863 0.000237306 3 6 -0.000121451 -0.000034360 0.000112295 4 6 -0.000206698 -0.000034519 0.000174290 5 1 -0.000003698 -0.000001548 0.000006827 6 1 -0.000033610 -0.000005174 0.000023206 7 6 -0.000129946 -0.000032293 0.000106948 8 6 -0.000184208 -0.000033540 0.000146644 9 16 0.000814156 0.000137990 -0.000696159 10 8 0.000539152 0.000151867 -0.000480878 11 6 -0.000094667 -0.000034341 0.000079688 12 6 -0.000126055 -0.000026046 0.000083942 13 1 -0.000008887 -0.000003042 0.000006818 14 1 -0.000004393 -0.000002430 0.000005131 15 1 0.000000570 -0.000004040 0.000003412 16 1 -0.000014717 -0.000002229 0.000008692 17 1 -0.000017357 -0.000002679 0.000015023 18 1 -0.000033885 -0.000003966 0.000023783 19 8 0.000237350 0.000026904 -0.000102975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814156 RMS 0.000201798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004655682 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 11.28603 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018278 -1.324791 1.777690 2 6 0 -0.186645 0.011064 1.822999 3 6 0 -1.487342 -1.543000 -0.154753 4 6 0 -0.692161 -2.125876 0.762853 5 1 0 -1.992250 -2.128132 -0.924434 6 1 0 0.304505 0.623066 2.580186 7 6 0 -1.712084 -0.086916 -0.188039 8 6 0 -1.054283 0.725224 0.869787 9 16 0 1.896614 0.223210 -0.739620 10 8 0 1.430742 -0.693145 -1.699610 11 6 0 -2.474007 0.455633 -1.152382 12 6 0 -1.225393 2.053247 0.979248 13 1 0 -2.670001 1.514538 -1.237862 14 1 0 -2.950854 -0.124744 -1.928669 15 1 0 -1.849731 2.634193 0.315668 16 1 0 -0.744937 2.654511 1.737412 17 1 0 -0.523330 -3.201175 0.779637 18 1 0 0.614691 -1.851285 2.490274 19 8 0 2.036130 1.616351 -0.601354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.437231 2.831683 0.000000 4 C 1.457995 2.438436 1.346869 0.000000 5 H 3.441424 3.922341 1.090744 2.130064 0.000000 6 H 2.131276 1.090462 3.922046 3.442779 5.012638 7 C 2.874961 2.526032 1.473703 2.470182 2.187998 8 C 2.469849 1.473579 2.526275 2.875994 3.498665 9 S 3.521358 3.309379 3.861700 3.804916 4.548212 10 O 3.819718 3.939622 3.409406 3.552909 3.791696 11 C 4.217326 3.779228 2.441989 3.675227 2.638161 12 C 3.675021 2.441604 3.779890 4.218559 4.657898 13 H 4.918026 4.218574 3.452586 4.600796 3.718418 14 H 4.876188 4.662007 2.701869 4.043577 2.437411 15 H 4.600574 3.452349 4.219190 4.919167 4.923201 16 H 4.045307 2.703115 4.663749 4.879002 5.613813 17 H 2.184491 3.394177 2.133529 1.088601 2.492590 18 H 1.088863 2.134418 3.392602 2.183403 4.305000 19 O 4.304736 3.659940 4.753504 4.827929 5.509390 6 7 8 9 10 6 H 0.000000 7 C 3.497681 0.000000 8 C 2.186825 1.487034 0.000000 9 S 3.703486 3.663758 3.398529 0.000000 10 O 4.617085 3.539733 3.845636 1.406529 0.000000 11 C 4.656204 1.343445 2.485451 4.396217 4.106850 12 C 2.636097 2.485905 1.343468 4.006304 4.666262 13 H 4.921372 2.141118 2.770514 4.771766 4.680082 14 H 5.611270 2.136768 3.485798 5.003285 4.424244 15 H 3.716639 2.770758 2.141016 4.578381 5.088617 16 H 2.436876 3.486855 2.137900 4.361732 5.268159 17 H 4.307216 3.471044 3.963161 4.459897 4.031783 18 H 2.495339 3.962354 3.471290 4.047106 4.422935 19 O 3.755973 4.137759 3.536808 1.406920 2.628009 11 12 13 14 15 11 C 0.000000 12 C 2.941982 0.000000 13 H 1.080278 2.700496 0.000000 14 H 1.080204 4.022045 1.800927 0.000000 15 H 2.700188 1.080572 2.083248 3.723070 0.000000 16 H 4.021898 1.080356 3.722589 5.102008 1.800650 17 H 4.572755 5.304874 5.560256 4.763635 6.002176 18 H 5.303855 4.573236 6.001414 5.934738 5.560738 19 O 4.689588 3.650577 4.750071 5.446392 4.120297 16 17 18 19 16 H 0.000000 17 H 5.937635 0.000000 18 H 4.766298 2.458368 0.000000 19 O 3.779145 5.627301 4.858307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000731 0.7961591 0.7272267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9016468806 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000552 -0.000113 0.000458 Rot= 1.000000 0.000017 0.000051 0.000005 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) = -0.123699101111E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291817 -0.000049136 0.000236068 2 6 -0.000297133 -0.000039844 0.000230877 3 6 -0.000096296 -0.000029875 0.000097353 4 6 -0.000182966 -0.000028093 0.000158979 5 1 -0.000000390 -0.000000550 0.000005790 6 1 -0.000033949 -0.000005334 0.000022285 7 6 -0.000115981 -0.000028871 0.000099510 8 6 -0.000172903 -0.000030097 0.000141070 9 16 0.000746619 0.000120898 -0.000651970 10 8 0.000497307 0.000142699 -0.000452002 11 6 -0.000088943 -0.000031421 0.000076971 12 6 -0.000116579 -0.000023267 0.000078887 13 1 -0.000009166 -0.000003003 0.000007099 14 1 -0.000003637 -0.000002034 0.000004931 15 1 0.000002016 -0.000004334 0.000003545 16 1 -0.000014263 -0.000002058 0.000008171 17 1 -0.000014652 -0.000002063 0.000013401 18 1 -0.000033401 -0.000003494 0.000022481 19 8 0.000226134 0.000019875 -0.000103448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746619 RMS 0.000187846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005547442 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 11.59107 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030215 -1.326574 1.787616 2 6 0 -0.198916 0.009206 1.832858 3 6 0 -1.491113 -1.544024 -0.151125 4 6 0 -0.699369 -2.127168 0.769258 5 1 0 -1.992782 -2.128859 -0.923149 6 1 0 0.288870 0.620844 2.592489 7 6 0 -1.716719 -0.088085 -0.184028 8 6 0 -1.061447 0.723920 0.875461 9 16 0 1.907936 0.224786 -0.749593 10 8 0 1.445818 -0.688999 -1.713698 11 6 0 -2.477666 0.454369 -1.149206 12 6 0 -1.230089 2.052454 0.982538 13 1 0 -2.674655 1.513128 -1.234191 14 1 0 -2.952772 -0.125925 -1.926612 15 1 0 -1.850328 2.633948 0.315604 16 1 0 -0.751553 2.653610 1.741985 17 1 0 -0.530185 -3.202419 0.786022 18 1 0 0.599412 -1.853402 2.502888 19 8 0 2.043224 1.617553 -0.604516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347151 0.000000 3 C 2.437257 2.831693 0.000000 4 C 1.458002 2.438399 1.346855 0.000000 5 H 3.441450 3.922353 1.090745 2.130062 0.000000 6 H 2.131213 1.090447 3.922041 3.442724 5.012635 7 C 2.874984 2.526069 1.473683 2.470145 2.187983 8 C 2.469816 1.473562 2.526275 2.875949 3.498676 9 S 3.549729 3.339813 3.878193 3.825785 4.559097 10 O 3.852841 3.971235 3.434860 3.582629 3.810792 11 C 4.217427 3.779362 2.441931 3.675211 2.638044 12 C 3.675007 2.441562 3.779945 4.218577 4.657974 13 H 4.918159 4.218751 3.452534 4.600795 3.718302 14 H 4.876308 4.662145 2.701815 4.043576 2.437265 15 H 4.600583 3.452317 4.219280 4.919220 4.923325 16 H 4.045278 2.703061 4.663792 4.879012 5.613876 17 H 2.184481 3.394134 2.133518 1.088610 2.492587 18 H 1.088849 2.134379 3.392609 2.183404 4.305006 19 O 4.323115 3.681679 4.763682 4.840661 5.516019 6 7 8 9 10 6 H 0.000000 7 C 3.497716 0.000000 8 C 2.186816 1.487028 0.000000 9 S 3.734668 3.681831 3.421575 0.000000 10 O 4.647307 3.564075 3.871236 1.406433 0.000000 11 C 4.656362 1.343452 2.485480 4.409750 4.125490 12 C 2.636036 2.485879 1.343468 4.023412 4.684627 13 H 4.921599 2.141113 2.770546 4.784851 4.696551 14 H 5.611432 2.136786 3.485823 5.013467 4.439592 15 H 3.716579 2.770730 2.141023 4.589472 5.101434 16 H 2.436796 3.486828 2.137896 4.379501 5.286135 17 H 4.307147 3.471014 3.963128 4.477531 4.058384 18 H 2.495266 3.962364 3.471248 4.075504 4.455540 19 O 3.780479 4.150082 3.553575 1.406822 2.628186 11 12 13 14 15 11 C 0.000000 12 C 2.941880 0.000000 13 H 1.080277 2.700284 0.000000 14 H 1.080198 4.021955 1.800914 0.000000 15 H 2.699961 1.080570 2.082695 3.722877 0.000000 16 H 4.021830 1.080345 3.722452 5.101940 1.800626 17 H 4.572733 5.304920 5.560252 4.763625 6.002271 18 H 5.303961 4.573210 6.001566 5.934867 5.560732 19 O 4.699800 3.663666 4.760859 5.454138 4.127884 16 17 18 19 16 H 0.000000 17 H 5.937672 0.000000 18 H 4.766260 2.458346 0.000000 19 O 3.793450 5.638099 4.877302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983889 0.7884035 0.7214739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4704036827 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 0.000054 0.000002 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) = -0.124669785461E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278523 -0.000046001 0.000225698 2 6 -0.000287495 -0.000036062 0.000223613 3 6 -0.000074008 -0.000025900 0.000084356 4 6 -0.000161412 -0.000022100 0.000145199 5 1 0.000002598 0.000000498 0.000005170 6 1 -0.000034181 -0.000005570 0.000021081 7 6 -0.000103153 -0.000025881 0.000092589 8 6 -0.000161811 -0.000026943 0.000135467 9 16 0.000679997 0.000104716 -0.000609248 10 8 0.000460540 0.000134588 -0.000425330 11 6 -0.000083370 -0.000028749 0.000074174 12 6 -0.000107332 -0.000020816 0.000073881 13 1 -0.000009316 -0.000003085 0.000007293 14 1 -0.000002948 -0.000001647 0.000004771 15 1 0.000003405 -0.000004694 0.000003784 16 1 -0.000013782 -0.000001911 0.000007592 17 1 -0.000012227 -0.000001423 0.000012010 18 1 -0.000032912 -0.000003041 0.000021029 19 8 0.000215931 0.000014021 -0.000103129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679997 RMS 0.000174639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006742100 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 11.89611 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042360 -1.328316 1.797810 2 6 0 -0.211579 0.007365 1.843086 3 6 0 -1.494229 -1.544929 -0.147826 4 6 0 -0.706158 -2.128353 0.775508 5 1 0 -1.992160 -2.129411 -0.922536 6 1 0 0.272399 0.618587 2.605462 7 6 0 -1.721141 -0.089195 -0.180058 8 6 0 -1.068642 0.722663 0.881248 9 16 0 1.918941 0.226254 -0.759534 10 8 0 1.460768 -0.684847 -1.727933 11 6 0 -2.481323 0.453121 -1.145924 12 6 0 -1.234695 2.051722 0.985843 13 1 0 -2.679688 1.511684 -1.230166 14 1 0 -2.954511 -0.127076 -1.924563 15 1 0 -1.850534 2.633791 0.315344 16 1 0 -0.758267 2.652757 1.746694 17 1 0 -0.536337 -3.203516 0.792061 18 1 0 0.583639 -1.855500 2.515978 19 8 0 2.050475 1.618590 -0.607881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.437283 2.831702 0.000000 4 C 1.458008 2.438365 1.346843 0.000000 5 H 3.441476 3.922365 1.090747 2.130060 0.000000 6 H 2.131152 1.090433 3.922037 3.442671 5.012633 7 C 2.875011 2.526106 1.473665 2.470114 2.187969 8 C 2.469789 1.473547 2.526280 2.875912 3.498693 9 S 3.578184 3.370558 3.893714 3.845994 4.568636 10 O 3.886427 4.003508 3.459550 3.611993 3.828595 11 C 4.217538 3.779500 2.441876 3.675204 2.637927 12 C 3.674998 2.441522 3.780007 4.218604 4.658061 13 H 4.918306 4.218936 3.452485 4.600806 3.718185 14 H 4.876439 4.662288 2.701762 4.043585 2.437114 15 H 4.600597 3.452287 4.219381 4.919285 4.923464 16 H 4.045254 2.703009 4.663841 4.879030 5.613948 17 H 2.184473 3.394095 2.133508 1.088618 2.492581 18 H 1.088836 2.134343 3.392617 2.183406 4.305014 19 O 4.341839 3.704076 4.773304 4.853079 5.521722 6 7 8 9 10 6 H 0.000000 7 C 3.497753 0.000000 8 C 2.186810 1.487023 0.000000 9 S 3.766726 3.699391 3.444450 0.000000 10 O 4.678619 3.588211 3.897027 1.406351 0.000000 11 C 4.656529 1.343458 2.485507 4.423018 4.144127 12 C 2.635977 2.485855 1.343470 4.040309 4.703074 13 H 4.921837 2.141110 2.770576 4.798043 4.713374 14 H 5.611603 2.136805 3.485848 5.023213 4.454712 15 H 3.716522 2.770707 2.141031 4.600058 5.114006 16 H 2.436720 3.486803 2.137894 4.397333 5.304408 17 H 4.307082 3.470990 3.963103 4.494348 4.084421 18 H 2.495192 3.962380 3.471210 4.104352 4.488938 19 O 3.806198 4.162289 3.570586 1.406734 2.628325 11 12 13 14 15 11 C 0.000000 12 C 2.941774 0.000000 13 H 1.080278 2.700063 0.000000 14 H 1.080192 4.021863 1.800902 0.000000 15 H 2.699725 1.080570 2.082120 3.722678 0.000000 16 H 4.021760 1.080334 3.722312 5.101871 1.800603 17 H 4.572718 5.304977 5.560258 4.763622 6.002377 18 H 5.304079 4.573187 6.001735 5.935011 5.560730 19 O 4.710096 3.676942 4.772118 5.461766 4.135317 16 17 18 19 16 H 0.000000 17 H 5.937719 0.000000 18 H 4.766224 2.458330 0.000000 19 O 3.808223 5.648376 4.896877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967184 0.7807963 0.7158177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0446560418 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 0.000058 0.000000 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) = -0.125576810080E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265452 -0.000043240 0.000214881 2 6 -0.000277324 -0.000032504 0.000215556 3 6 -0.000054363 -0.000022387 0.000073110 4 6 -0.000141849 -0.000016517 0.000132784 5 1 0.000005278 0.000001588 0.000004905 6 1 -0.000034300 -0.000005872 0.000019614 7 6 -0.000091382 -0.000023278 0.000086116 8 6 -0.000150935 -0.000024057 0.000129826 9 16 0.000614558 0.000089350 -0.000567926 10 8 0.000428096 0.000127471 -0.000400322 11 6 -0.000077956 -0.000026317 0.000071292 12 6 -0.000098314 -0.000018671 0.000068918 13 1 -0.000009342 -0.000003277 0.000007403 14 1 -0.000002323 -0.000001270 0.000004648 15 1 0.000004732 -0.000005109 0.000004112 16 1 -0.000013274 -0.000001792 0.000006967 17 1 -0.000010055 -0.000000760 0.000010822 18 1 -0.000032406 -0.000002610 0.000019440 19 8 0.000206612 0.000009254 -0.000102142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614558 RMS 0.000162106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008275369 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 12.20115 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054698 -1.330020 1.808252 2 6 0 -0.224611 0.005539 1.853656 3 6 0 -1.496705 -1.545715 -0.144837 4 6 0 -0.712531 -2.129435 0.781609 5 1 0 -1.990413 -2.129791 -0.922553 6 1 0 0.255125 0.616297 2.619063 7 6 0 -1.725345 -0.090247 -0.176127 8 6 0 -1.075850 0.721451 0.887136 9 16 0 1.929565 0.227614 -0.769413 10 8 0 1.475646 -0.680683 -1.742339 11 6 0 -2.484972 0.451887 -1.142541 12 6 0 -1.239192 2.051048 0.989153 13 1 0 -2.685079 1.510200 -1.225804 14 1 0 -2.956075 -0.128202 -1.922517 15 1 0 -1.850333 2.633718 0.314889 16 1 0 -0.765048 2.651951 1.751520 17 1 0 -0.541800 -3.204468 0.797772 18 1 0 0.567395 -1.857582 2.529512 19 8 0 2.057907 1.619466 -0.611446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347090 0.000000 3 C 2.437307 2.831711 0.000000 4 C 1.458014 2.438332 1.346833 0.000000 5 H 3.441501 3.922376 1.090751 2.130059 0.000000 6 H 2.131092 1.090421 3.922033 3.442621 5.012633 7 C 2.875041 2.526143 1.473650 2.470089 2.187957 8 C 2.469766 1.473534 2.526288 2.875880 3.498712 9 S 3.606645 3.401512 3.908212 3.865491 4.576794 10 O 3.920496 4.036453 3.483557 3.641060 3.845196 11 C 4.217654 3.779638 2.441823 3.675204 2.637811 12 C 3.674993 2.441485 3.780073 4.218635 4.658152 13 H 4.918461 4.219122 3.452439 4.600825 3.718072 14 H 4.876576 4.662432 2.701713 4.043602 2.436963 15 H 4.600615 3.452261 4.219486 4.919354 4.923607 16 H 4.045233 2.702961 4.663892 4.879050 5.614022 17 H 2.184466 3.394060 2.133499 1.088626 2.492575 18 H 1.088824 2.134309 3.392626 2.183411 4.305025 19 O 4.360907 3.727113 4.782401 4.865201 5.526537 6 7 8 9 10 6 H 0.000000 7 C 3.497792 0.000000 8 C 2.186806 1.487019 0.000000 9 S 3.799552 3.716368 3.467067 0.000000 10 O 4.711014 3.612199 3.923041 1.406282 0.000000 11 C 4.656697 1.343465 2.485534 4.435951 4.162808 12 C 2.635924 2.485833 1.343471 4.056906 4.721626 13 H 4.922079 2.141107 2.770606 4.811264 4.730583 14 H 5.611776 2.136823 3.485872 5.032468 4.469659 15 H 3.716471 2.770686 2.141040 4.610063 5.126361 16 H 2.436651 3.486781 2.137893 4.415139 5.322989 17 H 4.307021 3.470970 3.963085 4.510311 4.109957 18 H 2.495117 3.962401 3.471177 4.133577 4.523132 19 O 3.833087 4.174400 3.587842 1.406654 2.628427 11 12 13 14 15 11 C 0.000000 12 C 2.941667 0.000000 13 H 1.080278 2.699842 0.000000 14 H 1.080187 4.021771 1.800891 0.000000 15 H 2.699492 1.080570 2.081545 3.722479 0.000000 16 H 4.021693 1.080324 3.722174 5.101803 1.800579 17 H 4.572709 5.305038 5.560270 4.763624 6.002487 18 H 5.304203 4.573166 6.001912 5.935163 5.560732 19 O 4.720493 3.690398 4.783857 5.469302 4.142601 16 17 18 19 16 H 0.000000 17 H 5.937770 0.000000 18 H 4.766189 2.458320 0.000000 19 O 3.823442 5.658154 4.917022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950699 0.7733418 0.7102612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6245635104 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000531 -0.000098 0.000473 Rot= 1.000000 0.000012 0.000061 -0.000003 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) = -0.126423808847E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.84D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252568 -0.000040829 0.000203649 2 6 -0.000266696 -0.000029170 0.000206812 3 6 -0.000037146 -0.000019283 0.000063420 4 6 -0.000124110 -0.000011315 0.000121566 5 1 0.000007671 0.000002704 0.000004971 6 1 -0.000034308 -0.000006232 0.000017913 7 6 -0.000080603 -0.000021028 0.000080036 8 6 -0.000140282 -0.000021409 0.000124149 9 16 0.000550655 0.000074763 -0.000528115 10 8 0.000399314 0.000121295 -0.000376494 11 6 -0.000072693 -0.000024107 0.000068333 12 6 -0.000089530 -0.000016826 0.000063996 13 1 -0.000009257 -0.000003566 0.000007440 14 1 -0.000001761 -0.000000903 0.000004552 15 1 0.000005996 -0.000005576 0.000004522 16 1 -0.000012745 -0.000001692 0.000006304 17 1 -0.000008111 -0.000000081 0.000009811 18 1 -0.000031876 -0.000002197 0.000017724 19 8 0.000198049 0.000005453 -0.000100588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550655 RMS 0.000150215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010177583 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 12.50619 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067215 -1.331688 1.818921 2 6 0 -0.237991 0.003727 1.864541 3 6 0 -1.498553 -1.546385 -0.142138 4 6 0 -0.718495 -2.130414 0.787568 5 1 0 -1.987577 -2.130002 -0.923159 6 1 0 0.237079 0.613973 2.633244 7 6 0 -1.729332 -0.091244 -0.172236 8 6 0 -1.083058 0.720284 0.893113 9 16 0 1.939744 0.228870 -0.779205 10 8 0 1.490506 -0.676502 -1.756936 11 6 0 -2.488607 0.450662 -1.139063 12 6 0 -1.243556 2.050431 0.992459 13 1 0 -2.690809 1.508671 -1.221124 14 1 0 -2.957468 -0.129309 -1.920471 15 1 0 -1.849709 2.633725 0.314242 16 1 0 -0.771864 2.651191 1.756444 17 1 0 -0.546586 -3.205277 0.803177 18 1 0 0.550701 -1.859651 2.543455 19 8 0 2.065541 1.620184 -0.615204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.437330 2.831718 0.000000 4 C 1.458019 2.438301 1.346823 0.000000 5 H 3.441526 3.922387 1.090755 2.130059 0.000000 6 H 2.131036 1.090411 3.922029 3.442572 5.012634 7 C 2.875073 2.526179 1.473636 2.470067 2.187947 8 C 2.469747 1.473521 2.526296 2.875853 3.498733 9 S 3.635035 3.432580 3.921641 3.884229 4.583541 10 O 3.955063 4.070075 3.506956 3.669884 3.860688 11 C 4.217770 3.779770 2.441774 3.675208 2.637702 12 C 3.674990 2.441452 3.780136 4.218666 4.658239 13 H 4.918614 4.219301 3.452399 4.600849 3.717965 14 H 4.876713 4.662571 2.701667 4.043624 2.436821 15 H 4.600635 3.452239 4.219587 4.919421 4.923745 16 H 4.045214 2.702919 4.663941 4.879070 5.614093 17 H 2.184461 3.394029 2.133491 1.088635 2.492570 18 H 1.088813 2.134276 3.392638 2.183418 4.305039 19 O 4.380315 3.750777 4.791004 4.877050 5.530506 6 7 8 9 10 6 H 0.000000 7 C 3.497831 0.000000 8 C 2.186806 1.487016 0.000000 9 S 3.833038 3.732694 3.489336 0.000000 10 O 4.744480 3.636091 3.949304 1.406226 0.000000 11 C 4.656859 1.343471 2.485559 4.448481 4.181579 12 C 2.635880 2.485813 1.343473 4.073117 4.740299 13 H 4.922313 2.141105 2.770635 4.824439 4.748207 14 H 5.611944 2.136841 3.485897 5.041177 4.484489 15 H 3.716430 2.770669 2.141051 4.619406 5.138523 16 H 2.436596 3.486761 2.137892 4.432829 5.341882 17 H 4.306965 3.470954 3.963070 4.525387 4.135048 18 H 2.495042 3.962423 3.471147 4.163103 4.558118 19 O 3.861107 4.186438 3.605345 1.406584 2.628495 11 12 13 14 15 11 C 0.000000 12 C 2.941565 0.000000 13 H 1.080280 2.699630 0.000000 14 H 1.080183 4.021682 1.800880 0.000000 15 H 2.699269 1.080570 2.080997 3.722288 0.000000 16 H 4.021629 1.080314 3.722045 5.101740 1.800556 17 H 4.572704 5.305098 5.560287 4.763632 6.002593 18 H 5.304326 4.573149 6.002086 5.935316 5.560736 19 O 4.731012 3.704027 4.796086 5.476775 4.149737 16 17 18 19 16 H 0.000000 17 H 5.937818 0.000000 18 H 4.766158 2.458316 0.000000 19 O 3.839083 5.667458 4.937724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934526 0.7660437 0.7048069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2102916476 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 0.000063 -0.000005 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) = -0.127214055419E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239884 -0.000038738 0.000192081 2 6 -0.000255707 -0.000026044 0.000197486 3 6 -0.000022147 -0.000016544 0.000055108 4 6 -0.000108032 -0.000006474 0.000111420 5 1 0.000009788 0.000003837 0.000005312 6 1 -0.000034217 -0.000006642 0.000016012 7 6 -0.000070742 -0.000019099 0.000074313 8 6 -0.000129888 -0.000018984 0.000118478 9 16 0.000488754 0.000060948 -0.000490022 10 8 0.000373598 0.000116016 -0.000353443 11 6 -0.000067593 -0.000022099 0.000065315 12 6 -0.000081002 -0.000015264 0.000059131 13 1 -0.000009078 -0.000003939 0.000007412 14 1 -0.000001254 -0.000000551 0.000004478 15 1 0.000007196 -0.000006090 0.000005002 16 1 -0.000012191 -0.000001612 0.000005608 17 1 -0.000006381 0.000000609 0.000008961 18 1 -0.000031320 -0.000001806 0.000015906 19 8 0.000190101 0.000002477 -0.000098558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490022 RMS 0.000138961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.012487287 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 12.81123 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079897 -1.333322 1.829796 2 6 0 -0.251699 0.001927 1.875713 3 6 0 -1.499787 -1.546943 -0.139713 4 6 0 -0.724055 -2.131294 0.793391 5 1 0 -1.983683 -2.130045 -0.924310 6 1 0 0.218292 0.611614 2.647962 7 6 0 -1.733099 -0.092189 -0.168385 8 6 0 -1.090251 0.719160 0.899168 9 16 0 1.949420 0.230023 -0.788883 10 8 0 1.505392 -0.672299 -1.771736 11 6 0 -2.492221 0.449440 -1.135495 12 6 0 -1.247765 2.049869 0.995751 13 1 0 -2.696858 1.507092 -1.216145 14 1 0 -2.958693 -0.130402 -1.918422 15 1 0 -1.848643 2.633808 0.313406 16 1 0 -0.778680 2.650477 1.761446 17 1 0 -0.550711 -3.205945 0.808292 18 1 0 0.533577 -1.861711 2.557772 19 8 0 2.073400 1.620751 -0.619152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.437353 2.831725 0.000000 4 C 1.458024 2.438273 1.346815 0.000000 5 H 3.441551 3.922399 1.090760 2.130062 0.000000 6 H 2.130982 1.090403 3.922027 3.442527 5.012636 7 C 2.875103 2.526211 1.473623 2.470047 2.187939 8 C 2.469730 1.473510 2.526305 2.875826 3.498752 9 S 3.663284 3.463672 3.933962 3.902162 4.588852 10 O 3.990129 4.104368 3.529816 3.698509 3.875152 11 C 4.217879 3.779892 2.441731 3.675214 2.637604 12 C 3.674987 2.441423 3.780192 4.218690 4.658315 13 H 4.918759 4.219468 3.452362 4.600873 3.717869 14 H 4.876846 4.662702 2.701629 4.043650 2.436694 15 H 4.600654 3.452221 4.219679 4.919479 4.923868 16 H 4.045197 2.702884 4.663983 4.879083 5.614153 17 H 2.184457 3.394000 2.133483 1.088644 2.492565 18 H 1.088804 2.134247 3.392651 2.183427 4.305055 19 O 4.400066 3.775053 4.799147 4.888647 5.533671 6 7 8 9 10 6 H 0.000000 7 C 3.497868 0.000000 8 C 2.186809 1.487014 0.000000 9 S 3.867081 3.748304 3.511177 0.000000 10 O 4.778994 3.659930 3.975833 1.406182 0.000000 11 C 4.657009 1.343476 2.485583 4.460544 4.200477 12 C 2.635850 2.485794 1.343475 4.088856 4.759102 13 H 4.922530 2.141104 2.770662 4.837494 4.766270 14 H 5.612102 2.136860 3.485921 5.049291 4.499247 15 H 3.716402 2.770655 2.141063 4.628012 5.150506 16 H 2.436561 3.486743 2.137893 4.450315 5.361082 17 H 4.306914 3.470939 3.963056 4.539548 4.159743 18 H 2.494970 3.962444 3.471121 4.192858 4.593884 19 O 3.890220 4.198427 3.623099 1.406522 2.628529 11 12 13 14 15 11 C 0.000000 12 C 2.941471 0.000000 13 H 1.080281 2.699437 0.000000 14 H 1.080179 4.021599 1.800871 0.000000 15 H 2.699068 1.080571 2.080501 3.722113 0.000000 16 H 4.021573 1.080305 3.721932 5.101683 1.800533 17 H 4.572703 5.305149 5.560306 4.763645 6.002687 18 H 5.304441 4.573133 6.002248 5.935461 5.560741 19 O 4.741674 3.717820 4.808812 5.484214 4.156725 16 17 18 19 16 H 0.000000 17 H 5.937857 0.000000 18 H 4.766130 2.458317 0.000000 19 O 3.855119 5.676314 4.958976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918760 0.7589057 0.6994572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8020354156 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 0.000066 -0.000007 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) = -0.127950610899E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227438 -0.000036946 0.000180269 2 6 -0.000244495 -0.000023130 0.000187729 3 6 -0.000009159 -0.000014131 0.000048011 4 6 -0.000093492 -0.000001981 0.000102249 5 1 0.000011651 0.000004977 0.000005888 6 1 -0.000034041 -0.000007099 0.000013944 7 6 -0.000061753 -0.000017457 0.000068919 8 6 -0.000119783 -0.000016751 0.000112845 9 16 0.000429337 0.000047956 -0.000453910 10 8 0.000350435 0.000111576 -0.000330850 11 6 -0.000062664 -0.000020280 0.000062259 12 6 -0.000072755 -0.000013977 0.000054336 13 1 -0.000008810 -0.000004382 0.000007328 14 1 -0.000000802 -0.000000212 0.000004421 15 1 0.000008338 -0.000006648 0.000005549 16 1 -0.000011625 -0.000001548 0.000004894 17 1 -0.000004846 0.000001306 0.000008250 18 1 -0.000030743 -0.000001436 0.000014007 19 8 0.000182647 0.000000162 -0.000096138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453910 RMS 0.000128358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015241803 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 13.11627 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092730 -1.334925 1.840856 2 6 0 -0.265716 0.000136 1.887148 3 6 0 -1.500422 -1.547388 -0.137545 4 6 0 -0.729214 -2.132076 0.799082 5 1 0 -1.978764 -2.129921 -0.925969 6 1 0 0.198794 0.609215 2.663173 7 6 0 -1.736646 -0.093084 -0.164574 8 6 0 -1.097414 0.718076 0.905290 9 16 0 1.958538 0.231080 -0.798426 10 8 0 1.520340 -0.668070 -1.786741 11 6 0 -2.495808 0.448218 -1.131841 12 6 0 -1.251794 2.049358 0.999018 13 1 0 -2.703205 1.505455 -1.210883 14 1 0 -2.959754 -0.131487 -1.916366 15 1 0 -1.847113 2.633962 0.312380 16 1 0 -0.785463 2.649806 1.766506 17 1 0 -0.554185 -3.206474 0.813135 18 1 0 0.516044 -1.863767 2.572427 19 8 0 2.081505 1.621173 -0.623285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347017 0.000000 3 C 2.437377 2.831732 0.000000 4 C 1.458030 2.438246 1.346808 0.000000 5 H 3.441578 3.922410 1.090765 2.130066 0.000000 6 H 2.130932 1.090395 3.922026 3.442486 5.012641 7 C 2.875131 2.526239 1.473612 2.470029 2.187933 8 C 2.469714 1.473501 2.526311 2.875799 3.498768 9 S 3.691325 3.494703 3.945138 3.919254 4.592706 10 O 4.025687 4.139318 3.552190 3.726968 3.888659 11 C 4.217974 3.779998 2.441693 3.675219 2.637521 12 C 3.674982 2.441401 3.780235 4.218703 4.658373 13 H 4.918886 4.219612 3.452332 4.600895 3.717789 14 H 4.876967 4.662819 2.701598 4.043678 2.436590 15 H 4.600670 3.452209 4.219753 4.919522 4.923964 16 H 4.045181 2.702858 4.664013 4.879085 5.614195 17 H 2.184456 3.393975 2.133477 1.088653 2.492564 18 H 1.088796 2.134219 3.392665 2.183439 4.305076 19 O 4.420159 3.799932 4.806862 4.900015 5.536074 6 7 8 9 10 6 H 0.000000 7 C 3.497900 0.000000 8 C 2.186815 1.487013 0.000000 9 S 3.901583 3.763142 3.532514 0.000000 10 O 4.814528 3.683747 4.002633 1.406149 0.000000 11 C 4.657138 1.343481 2.485605 4.472082 4.219530 12 C 2.635836 2.485777 1.343477 4.104044 4.778033 13 H 4.922717 2.141104 2.770689 4.850361 4.784783 14 H 5.612240 2.136877 3.485945 5.056762 4.513975 15 H 3.716391 2.770644 2.141077 4.635808 5.162312 16 H 2.436552 3.486727 2.137893 4.467511 5.380575 17 H 4.306867 3.470926 3.963040 4.552767 4.184078 18 H 2.494900 3.962462 3.471096 4.222774 4.630405 19 O 3.920391 4.210389 3.641106 1.406468 2.628530 11 12 13 14 15 11 C 0.000000 12 C 2.941391 0.000000 13 H 1.080283 2.699275 0.000000 14 H 1.080177 4.021527 1.800862 0.000000 15 H 2.698900 1.080573 2.080084 3.721960 0.000000 16 H 4.021528 1.080297 3.721843 5.101635 1.800509 17 H 4.572703 5.305185 5.560325 4.763664 6.002759 18 H 5.304538 4.573119 6.002387 5.935590 5.560746 19 O 4.752500 3.731768 4.822044 5.491646 4.163563 16 17 18 19 16 H 0.000000 17 H 5.937881 0.000000 18 H 4.766107 2.458324 0.000000 19 O 3.871523 5.684747 4.980768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903497 0.7519311 0.6942143 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.4000281134 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 0.000068 -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) = -0.128636427019E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215306 -0.000035430 0.000168338 2 6 -0.000233196 -0.000020422 0.000177684 3 6 0.000002014 -0.000012012 0.000041979 4 6 -0.000080378 0.000002189 0.000093961 5 1 0.000013277 0.000006116 0.000006656 6 1 -0.000033793 -0.000007596 0.000011734 7 6 -0.000053578 -0.000016074 0.000063833 8 6 -0.000110024 -0.000014695 0.000107306 9 16 0.000372917 0.000035881 -0.000420076 10 8 0.000329372 0.000107904 -0.000308460 11 6 -0.000057920 -0.000018628 0.000059189 12 6 -0.000064819 -0.000012957 0.000049639 13 1 -0.000008472 -0.000004885 0.000007199 14 1 -0.000000397 0.000000113 0.000004377 15 1 0.000009424 -0.000007249 0.000006154 16 1 -0.000011050 -0.000001498 0.000004169 17 1 -0.000003485 0.000002006 0.000007663 18 1 -0.000030150 -0.000001088 0.000012047 19 8 0.000175562 -0.000001673 -0.000093393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420076 RMS 0.000118430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018486909 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 13.42131 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105704 -1.336502 1.852078 2 6 0 -0.280026 -0.001651 1.898818 3 6 0 -1.500469 -1.547724 -0.135617 4 6 0 -0.733977 -2.132763 0.804647 5 1 0 -1.972850 -2.129630 -0.928096 6 1 0 0.178609 0.606773 2.678834 7 6 0 -1.739971 -0.093933 -0.160804 8 6 0 -1.104534 0.717030 0.911466 9 16 0 1.967053 0.232046 -0.807818 10 8 0 1.535377 -0.663813 -1.801943 11 6 0 -2.499361 0.446990 -1.128109 12 6 0 -1.255620 2.048895 1.002248 13 1 0 -2.709831 1.503755 -1.205356 14 1 0 -2.960653 -0.132569 -1.914303 15 1 0 -1.845097 2.634183 0.311165 16 1 0 -0.792176 2.649176 1.771604 17 1 0 -0.557021 -3.206867 0.817721 18 1 0 0.498121 -1.865827 2.587383 19 8 0 2.089875 1.621457 -0.627598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346997 0.000000 3 C 2.437400 2.831740 0.000000 4 C 1.458037 2.438221 1.346802 0.000000 5 H 3.441607 3.922422 1.090771 2.130073 0.000000 6 H 2.130886 1.090390 3.922027 3.442448 5.012646 7 C 2.875153 2.526262 1.473603 2.470009 2.187929 8 C 2.469698 1.473493 2.526314 2.875768 3.498777 9 S 3.719101 3.525601 3.955142 3.935471 4.595087 10 O 4.061715 4.174899 3.574115 3.755275 3.901267 11 C 4.218051 3.780081 2.441661 3.675221 2.637459 12 C 3.674974 2.441385 3.780260 4.218699 4.658404 13 H 4.918988 4.219727 3.452307 4.600909 3.717728 14 H 4.877071 4.662917 2.701579 4.043705 2.436517 15 H 4.600679 3.452204 4.219802 4.919541 4.924023 16 H 4.045163 2.702843 4.664026 4.879070 5.614211 17 H 2.184456 3.393952 2.133472 1.088662 2.492567 18 H 1.088789 2.134194 3.392680 2.183453 4.305100 19 O 4.440595 3.825401 4.814180 4.911174 5.537751 6 7 8 9 10 6 H 0.000000 7 C 3.497925 0.000000 8 C 2.186824 1.487012 0.000000 9 S 3.936457 3.777158 3.553280 0.000000 10 O 4.851038 3.707560 4.029696 1.406127 0.000000 11 C 4.657238 1.343484 2.485625 4.483040 4.238755 12 C 2.635843 2.485759 1.343478 4.118605 4.797076 13 H 4.922864 2.141103 2.770713 4.862975 4.803754 14 H 5.612353 2.136894 3.485967 5.063550 4.528700 15 H 3.716401 2.770636 2.141091 4.642723 5.173935 16 H 2.436575 3.486712 2.137894 4.484338 5.400337 17 H 4.306826 3.470914 3.963021 4.565025 4.208074 18 H 2.494835 3.962473 3.471073 4.252790 4.667646 19 O 3.951584 4.222343 3.659366 1.406423 2.628500 11 12 13 14 15 11 C 0.000000 12 C 2.941329 0.000000 13 H 1.080286 2.699153 0.000000 14 H 1.080176 4.021467 1.800853 0.000000 15 H 2.698775 1.080574 2.079776 3.721839 0.000000 16 H 4.021497 1.080289 3.721785 5.101599 1.800486 17 H 4.572703 5.305199 5.560341 4.763687 6.002800 18 H 5.304611 4.573107 6.002491 5.935695 5.560749 19 O 4.763505 3.745857 4.835787 5.499095 4.170239 16 17 18 19 16 H 0.000000 17 H 5.937881 0.000000 18 H 4.766089 2.458337 0.000000 19 O 3.888264 5.692778 5.003092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888837 0.7451230 0.6890801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0045512392 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000493 -0.000081 0.000486 Rot= 1.000000 0.000008 0.000070 -0.000010 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) = -0.129274402798E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203566 -0.000034183 0.000156400 2 6 -0.000221944 -0.000017912 0.000167486 3 6 0.000011556 -0.000010150 0.000036868 4 6 -0.000068586 0.000006050 0.000086497 5 1 0.000014691 0.000007249 0.000007588 6 1 -0.000033493 -0.000008130 0.000009414 7 6 -0.000046162 -0.000014927 0.000059038 8 6 -0.000100643 -0.000012795 0.000101910 9 16 0.000319995 0.000024860 -0.000388758 10 8 0.000310000 0.000104908 -0.000286121 11 6 -0.000053377 -0.000017129 0.000056137 12 6 -0.000057232 -0.000012196 0.000045069 13 1 -0.000008075 -0.000005438 0.000007033 14 1 -0.000000038 0.000000423 0.000004344 15 1 0.000010456 -0.000007892 0.000006815 16 1 -0.000010474 -0.000001461 0.000003442 17 1 -0.000002288 0.000002708 0.000007187 18 1 -0.000029555 -0.000000765 0.000010049 19 8 0.000168735 -0.000003221 -0.000090397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388758 RMS 0.000109200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022266526 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 13.72635 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118806 -1.338058 1.863443 2 6 0 -0.294613 -0.003438 1.910701 3 6 0 -1.499941 -1.547952 -0.133917 4 6 0 -0.738350 -2.133357 0.810086 5 1 0 -1.965967 -2.129172 -0.930660 6 1 0 0.157761 0.604281 2.694904 7 6 0 -1.743073 -0.094738 -0.157077 8 6 0 -1.111597 0.716019 0.917686 9 16 0 1.974929 0.232931 -0.817049 10 8 0 1.550515 -0.659530 -1.817321 11 6 0 -2.502874 0.445752 -1.124304 12 6 0 -1.259217 2.048477 1.005432 13 1 0 -2.716716 1.501984 -1.199583 14 1 0 -2.961392 -0.133653 -1.912232 15 1 0 -1.842570 2.634466 0.309758 16 1 0 -0.798786 2.648582 1.776722 17 1 0 -0.559230 -3.207126 0.822062 18 1 0 0.479822 -1.867896 2.602607 19 8 0 2.098523 1.621611 -0.632085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.437424 2.831749 0.000000 4 C 1.458045 2.438198 1.346797 0.000000 5 H 3.441638 3.922435 1.090777 2.130084 0.000000 6 H 2.130844 1.090385 3.922029 3.442414 5.012654 7 C 2.875167 2.526277 1.473595 2.469987 2.187929 8 C 2.469681 1.473486 2.526311 2.875732 3.498777 9 S 3.746567 3.556305 3.963954 3.950793 4.595987 10 O 4.098176 4.211069 3.595611 3.783429 3.913012 11 C 4.218102 3.780138 2.441638 3.675216 2.637422 12 C 3.674961 2.441378 3.780260 4.218672 4.658400 13 H 4.919055 4.219804 3.452289 4.600913 3.717692 14 H 4.877151 4.662991 2.701571 4.043730 2.436483 15 H 4.600678 3.452205 4.219818 4.919529 4.924033 16 H 4.045144 2.702841 4.664018 4.879034 5.614193 17 H 2.184459 3.393932 2.133469 1.088672 2.492574 18 H 1.088783 2.134172 3.392697 2.183471 4.305128 19 O 4.461373 3.851447 4.821125 4.922143 5.538736 6 7 8 9 10 6 H 0.000000 7 C 3.497941 0.000000 8 C 2.186838 1.487012 0.000000 9 S 3.971626 3.790312 3.573419 0.000000 10 O 4.888472 3.731370 4.056999 1.406114 0.000000 11 C 4.657302 1.343486 2.485643 4.493375 4.258155 12 C 2.635877 2.485742 1.343478 4.132474 4.816205 13 H 4.922959 2.141103 2.770735 4.875281 4.823174 14 H 5.612430 2.136911 3.485989 5.069623 4.543441 15 H 3.716436 2.770630 2.141106 4.648694 5.185354 16 H 2.436639 3.486698 2.137894 4.500723 5.420329 17 H 4.306789 3.470901 3.962994 4.576312 4.231738 18 H 2.494775 3.962475 3.471051 4.282857 4.705560 19 O 3.983764 4.234306 3.677875 1.406386 2.628441 11 12 13 14 15 11 C 0.000000 12 C 2.941290 0.000000 13 H 1.080288 2.699083 0.000000 14 H 1.080175 4.021424 1.800845 0.000000 15 H 2.698705 1.080576 2.079605 3.721758 0.000000 16 H 4.021484 1.080283 3.721765 5.101576 1.800463 17 H 4.572702 5.305183 5.560351 4.763715 6.002800 18 H 5.304650 4.573096 6.002549 5.935767 5.560748 19 O 4.774702 3.760066 4.850041 5.506584 4.176740 16 17 18 19 16 H 0.000000 17 H 5.937851 0.000000 18 H 4.766078 2.458354 0.000000 19 O 3.905307 5.700429 5.025941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874878 0.7384844 0.6840566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6159282634 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 0.000072 -0.000012 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) = -0.129867401449E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192287 -0.000033187 0.000144562 2 6 -0.000210875 -0.000015591 0.000157266 3 6 0.000019644 -0.000008530 0.000032564 4 6 -0.000058030 0.000009627 0.000079789 5 1 0.000015909 0.000008372 0.000008655 6 1 -0.000033155 -0.000008698 0.000007008 7 6 -0.000039469 -0.000013986 0.000054526 8 6 -0.000091684 -0.000011033 0.000096706 9 16 0.000271007 0.000015070 -0.000360147 10 8 0.000291965 0.000102462 -0.000263751 11 6 -0.000049046 -0.000015762 0.000053126 12 6 -0.000050028 -0.000011686 0.000040656 13 1 -0.000007626 -0.000006034 0.000006836 14 1 0.000000282 0.000000721 0.000004316 15 1 0.000011439 -0.000008579 0.000007531 16 1 -0.000009905 -0.000001434 0.000002721 17 1 -0.000001241 0.000003408 0.000006809 18 1 -0.000028967 -0.000000463 0.000008029 19 8 0.000162066 -0.000004677 -0.000087202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360147 RMS 0.000100684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026628966 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 14.03139 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132030 -1.339599 1.874928 2 6 0 -0.309464 -0.005232 1.922771 3 6 0 -1.498850 -1.548074 -0.132433 4 6 0 -0.742338 -2.133861 0.815402 5 1 0 -1.958143 -2.128544 -0.933627 6 1 0 0.136271 0.601731 2.711344 7 6 0 -1.745950 -0.095503 -0.153395 8 6 0 -1.118591 0.715040 0.923939 9 16 0 1.982139 0.233745 -0.826113 10 8 0 1.565755 -0.655226 -1.832842 11 6 0 -2.506340 0.444499 -1.120433 12 6 0 -1.262561 2.048098 1.008560 13 1 0 -2.723842 1.500136 -1.193579 14 1 0 -2.961973 -0.134742 -1.910153 15 1 0 -1.839506 2.634805 0.308161 16 1 0 -0.805258 2.648020 1.781843 17 1 0 -0.560825 -3.207251 0.826171 18 1 0 0.461161 -1.869986 2.618065 19 8 0 2.107458 1.621645 -0.636737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346963 0.000000 3 C 2.437449 2.831760 0.000000 4 C 1.458054 2.438178 1.346792 0.000000 5 H 3.441672 3.922449 1.090783 2.130098 0.000000 6 H 2.130807 1.090381 3.922034 3.442385 5.012663 7 C 2.875171 2.526283 1.473588 2.469962 2.187931 8 C 2.469661 1.473480 2.526302 2.875689 3.498766 9 S 3.773690 3.586769 3.971568 3.965212 4.595409 10 O 4.135021 4.247772 3.616679 3.811411 3.923915 11 C 4.218121 3.780160 2.441624 3.675201 2.637416 12 C 3.674940 2.441380 3.780231 4.218616 4.658353 13 H 4.919077 4.219833 3.452278 4.600902 3.717686 14 H 4.877202 4.663034 2.701579 4.043750 2.436498 15 H 4.600665 3.452215 4.219792 4.919477 4.923982 16 H 4.045121 2.702853 4.663982 4.878971 5.614132 17 H 2.184464 3.393913 2.133467 1.088682 2.492589 18 H 1.088778 2.134152 3.392714 2.183491 4.305160 19 O 4.482492 3.878057 4.827722 4.932938 5.539059 6 7 8 9 10 6 H 0.000000 7 C 3.497945 0.000000 8 C 2.186855 1.487013 0.000000 9 S 4.007025 3.802578 3.592889 0.000000 10 O 4.926763 3.755159 4.084505 1.406111 0.000000 11 C 4.657320 1.343487 2.485658 4.503053 4.277719 12 C 2.635941 2.485724 1.343477 4.145598 4.835380 13 H 4.922987 2.141102 2.770756 4.887232 4.843025 14 H 5.612464 2.136926 3.486010 5.074955 4.558201 15 H 3.716500 2.770626 2.141121 4.653669 5.196537 16 H 2.436749 3.486684 2.137894 4.516607 5.440504 17 H 4.306759 3.470886 3.962957 4.586628 4.255058 18 H 2.494722 3.962464 3.471029 4.312936 4.744085 19 O 4.016896 4.246289 3.696625 1.406356 2.628355 11 12 13 14 15 11 C 0.000000 12 C 2.941279 0.000000 13 H 1.080290 2.699077 0.000000 14 H 1.080176 4.021402 1.800837 0.000000 15 H 2.698701 1.080578 2.079602 3.721726 0.000000 16 H 4.021491 1.080278 3.721792 5.101571 1.800440 17 H 4.572699 5.305129 5.560353 4.763748 6.002748 18 H 5.304646 4.573085 6.002549 5.935796 5.560743 19 O 4.786101 3.774373 4.864802 5.514129 4.183043 16 17 18 19 16 H 0.000000 17 H 5.937782 0.000000 18 H 4.766074 2.458377 0.000000 19 O 3.922612 5.707721 5.049309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861720 0.7320174 0.6791450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2345094667 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 0.000074 -0.000013 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) = -0.130418235664E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181536 -0.000032427 0.000132924 2 6 -0.000200089 -0.000013450 0.000147125 3 6 0.000026435 -0.000007120 0.000028962 4 6 -0.000048629 0.000012936 0.000073783 5 1 0.000016954 0.000009481 0.000009835 6 1 -0.000032795 -0.000009296 0.000004536 7 6 -0.000033445 -0.000013233 0.000050277 8 6 -0.000083183 -0.000009391 0.000091740 9 16 0.000226355 0.000006688 -0.000334263 10 8 0.000274919 0.000100386 -0.000241408 11 6 -0.000044928 -0.000014516 0.000050178 12 6 -0.000043241 -0.000011418 0.000036427 13 1 -0.000007138 -0.000006659 0.000006619 14 1 0.000000563 0.000001005 0.000004295 15 1 0.000012373 -0.000009309 0.000008301 16 1 -0.000009348 -0.000001417 0.000002014 17 1 -0.000000333 0.000004105 0.000006521 18 1 -0.000028397 -0.000000182 0.000006002 19 8 0.000155462 -0.000006185 -0.000083869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334263 RMS 0.000092881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031703006 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 14.33643 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145369 -1.341133 1.886516 2 6 0 -0.324568 -0.007039 1.935007 3 6 0 -1.497207 -1.548090 -0.131153 4 6 0 -0.745947 -2.134280 0.820598 5 1 0 -1.949401 -2.127744 -0.936970 6 1 0 0.114156 0.599115 2.728117 7 6 0 -1.748601 -0.096230 -0.149761 8 6 0 -1.125504 0.714087 0.930214 9 16 0 1.988672 0.234502 -0.835014 10 8 0 1.581084 -0.650909 -1.848463 11 6 0 -2.509752 0.443228 -1.116503 12 6 0 -1.265628 2.047752 1.011622 13 1 0 -2.731189 1.498205 -1.187360 14 1 0 -2.962396 -0.135842 -1.908068 15 1 0 -1.835880 2.635194 0.306372 16 1 0 -0.811559 2.647484 1.786950 17 1 0 -0.561818 -3.207247 0.830059 18 1 0 0.442146 -1.872106 2.633726 19 8 0 2.116683 1.621568 -0.641545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346948 0.000000 3 C 2.437474 2.831773 0.000000 4 C 1.458066 2.438159 1.346788 0.000000 5 H 3.441709 3.922465 1.090789 2.130115 0.000000 6 H 2.130776 1.090378 3.922040 3.442361 5.012673 7 C 2.875163 2.526279 1.473582 2.469931 2.187937 8 C 2.469636 1.473476 2.526283 2.875634 3.498741 9 S 3.800458 3.616965 3.977990 3.978733 4.593367 10 O 4.172183 4.284941 3.637301 3.839186 3.933978 11 C 4.218100 3.780144 2.441621 3.675175 2.637446 12 C 3.674909 2.441393 3.780165 4.218525 4.658254 13 H 4.919046 4.219806 3.452275 4.600872 3.717714 14 H 4.877216 4.663042 2.701603 4.043763 2.436568 15 H 4.600636 3.452233 4.219715 4.919376 4.923857 16 H 4.045094 2.702883 4.663912 4.878874 5.614021 17 H 2.184471 3.393896 2.133467 1.088693 2.492611 18 H 1.088775 2.134135 3.392731 2.183514 4.305197 19 O 4.503950 3.905213 4.833987 4.943573 5.538741 6 7 8 9 10 6 H 0.000000 7 C 3.497935 0.000000 8 C 2.186877 1.487014 0.000000 9 S 4.042605 3.813944 3.611665 0.000000 10 O 4.965835 3.778896 4.112162 1.406115 0.000000 11 C 4.657284 1.343486 2.485670 4.512053 4.297422 12 C 2.636040 2.485706 1.343475 4.157934 4.854547 13 H 4.922937 2.141101 2.770773 4.898794 4.863275 14 H 5.612446 2.136939 3.486029 5.079535 4.572970 15 H 3.716599 2.770623 2.141136 4.657605 5.207440 16 H 2.436916 3.486670 2.137892 4.531939 5.460803 17 H 4.306733 3.470869 3.962907 4.595987 4.278010 18 H 2.494679 3.962437 3.471005 4.343005 4.783149 19 O 4.050944 4.258298 3.715605 1.406333 2.628245 11 12 13 14 15 11 C 0.000000 12 C 2.941303 0.000000 13 H 1.080293 2.699147 0.000000 14 H 1.080178 4.021405 1.800829 0.000000 15 H 2.698776 1.080580 2.079797 3.721750 0.000000 16 H 4.021523 1.080273 3.721874 5.101585 1.800416 17 H 4.572692 5.305029 5.560344 4.763785 6.002633 18 H 5.304591 4.573074 6.002478 5.935774 5.560731 19 O 4.797704 3.788749 4.880060 5.521740 4.189121 16 17 18 19 16 H 0.000000 17 H 5.937667 0.000000 18 H 4.766078 2.458405 0.000000 19 O 3.940139 5.714669 5.073188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849459 0.7257235 0.6743455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8606533143 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 0.000076 -0.000014 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) = -0.130929633490E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171359 -0.000031891 0.000121557 2 6 -0.000189668 -0.000011473 0.000137146 3 6 0.000032077 -0.000005906 0.000025972 4 6 -0.000040311 0.000016001 0.000068439 5 1 0.000017845 0.000010578 0.000011108 6 1 -0.000032422 -0.000009918 0.000002017 7 6 -0.000028048 -0.000012643 0.000046288 8 6 -0.000075143 -0.000007849 0.000087033 9 16 0.000186307 -0.000000113 -0.000311029 10 8 0.000258575 0.000098496 -0.000219205 11 6 -0.000041028 -0.000013373 0.000047307 12 6 -0.000036915 -0.000011385 0.000032423 13 1 -0.000006620 -0.000007310 0.000006387 14 1 0.000000811 0.000001277 0.000004278 15 1 0.000013263 -0.000010083 0.000009123 16 1 -0.000008812 -0.000001408 0.000001328 17 1 0.000000449 0.000004798 0.000006313 18 1 -0.000027854 0.000000079 0.000003977 19 8 0.000148853 -0.000007878 -0.000080462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311029 RMS 0.000085769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037522305 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 14.64146 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158823 -1.342666 1.898188 2 6 0 -0.339917 -0.008868 1.947388 3 6 0 -1.495024 -1.548003 -0.130067 4 6 0 -0.749188 -2.134616 0.825676 5 1 0 -1.939765 -2.126770 -0.940664 6 1 0 0.091430 0.596422 2.745185 7 6 0 -1.751026 -0.096922 -0.146179 8 6 0 -1.132326 0.713157 0.936502 9 16 0 1.994531 0.235219 -0.843762 10 8 0 1.596475 -0.646592 -1.864130 11 6 0 -2.513103 0.441934 -1.112522 12 6 0 -1.268398 2.047435 1.014614 13 1 0 -2.738736 1.496185 -1.180944 14 1 0 -2.962661 -0.136953 -1.905980 15 1 0 -1.831670 2.635626 0.304394 16 1 0 -0.817661 2.646967 1.792033 17 1 0 -0.562226 -3.207115 0.833739 18 1 0 0.422779 -1.874269 2.649560 19 8 0 2.126194 1.621392 -0.646500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346935 0.000000 3 C 2.437501 2.831789 0.000000 4 C 1.458080 2.438144 1.346785 0.000000 5 H 3.441751 3.922482 1.090794 2.130138 0.000000 6 H 2.130750 1.090375 3.922049 3.442343 5.012685 7 C 2.875139 2.526263 1.473578 2.469894 2.187947 8 C 2.469607 1.473473 2.526255 2.875567 3.498699 9 S 3.826871 3.646882 3.983245 3.991383 4.589888 10 O 4.209587 4.322497 3.657442 3.866705 3.943185 11 C 4.218033 3.780080 2.441629 3.675135 2.637517 12 C 3.674867 2.441419 3.780056 4.218391 4.658093 13 H 4.918951 4.219713 3.452281 4.600819 3.717781 14 H 4.877186 4.663008 2.701645 4.043768 2.436704 15 H 4.600588 3.452261 4.219578 4.919219 4.923644 16 H 4.045060 2.702931 4.663804 4.878737 5.613851 17 H 2.184480 3.393879 2.133469 1.088703 2.492642 18 H 1.088772 2.134121 3.392749 2.183540 4.305239 19 O 4.525747 3.932901 4.839937 4.954061 5.537804 6 7 8 9 10 6 H 0.000000 7 C 3.497908 0.000000 8 C 2.186902 1.487016 0.000000 9 S 4.078333 3.824414 3.629738 0.000000 10 O 5.005600 3.802532 4.139904 1.406126 0.000000 11 C 4.657184 1.343483 2.485680 4.520368 4.317225 12 C 2.636180 2.485687 1.343471 4.169460 4.873647 13 H 4.922794 2.141098 2.770787 4.909944 4.883880 14 H 5.612366 2.136951 3.486046 5.083363 4.587723 15 H 3.716736 2.770621 2.141152 4.660476 5.218010 16 H 2.437146 3.486656 2.137889 4.546688 5.481160 17 H 4.306714 3.470848 3.962841 4.604419 4.300554 18 H 2.494645 3.962392 3.470979 4.373059 4.822671 19 O 4.085873 4.270335 3.734801 1.406316 2.628113 11 12 13 14 15 11 C 0.000000 12 C 2.941365 0.000000 13 H 1.080295 2.699305 0.000000 14 H 1.080180 4.021436 1.800822 0.000000 15 H 2.698942 1.080582 2.080222 3.721840 0.000000 16 H 4.021584 1.080270 3.722019 5.101621 1.800392 17 H 4.572681 5.304874 5.560322 4.763827 6.002443 18 H 5.304476 4.573061 6.002325 5.935691 5.560710 19 O 4.809509 3.803165 4.895800 5.529423 4.194945 16 17 18 19 16 H 0.000000 17 H 5.937496 0.000000 18 H 4.766091 2.458439 0.000000 19 O 3.957844 5.721293 5.097576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838185 0.7196023 0.6696575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4946929527 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 0.000077 -0.000015 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) = -0.131404196869E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161761 -0.000031562 0.000110515 2 6 -0.000179671 -0.000009648 0.000127377 3 6 0.000036684 -0.000004880 0.000023536 4 6 -0.000033007 0.000018847 0.000063695 5 1 0.000018603 0.000011661 0.000012463 6 1 -0.000032036 -0.000010552 -0.000000512 7 6 -0.000023237 -0.000012198 0.000042538 8 6 -0.000067593 -0.000006409 0.000082616 9 16 0.000151029 -0.000005193 -0.000290235 10 8 0.000242671 0.000096555 -0.000197352 11 6 -0.000037335 -0.000012316 0.000044520 12 6 -0.000031061 -0.000011566 0.000028657 13 1 -0.000006073 -0.000007980 0.000006140 14 1 0.000001030 0.000001542 0.000004269 15 1 0.000014106 -0.000010897 0.000009994 16 1 -0.000008309 -0.000001408 0.000000673 17 1 0.000001115 0.000005485 0.000006173 18 1 -0.000027343 0.000000327 0.000001959 19 8 0.000142187 -0.000009807 -0.000077026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290235 RMS 0.000079307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044080346 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 14.94650 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001498 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168315 -1.284157 1.599538 2 6 0 0.235328 0.102403 1.458049 3 6 0 -0.928310 -1.379335 -0.532146 4 6 0 -0.438807 -2.052378 0.597507 5 1 0 -1.228558 -1.934486 -1.423683 6 1 0 0.779159 0.700481 2.189874 7 6 0 -1.466611 0.000546 -0.374295 8 6 0 -0.823192 0.803844 0.698792 9 16 0 1.568322 0.124207 -0.414407 10 8 0 0.727353 -0.819733 -1.191128 11 6 0 -2.454100 0.447963 -1.161096 12 6 0 -1.164692 2.070879 0.975863 13 1 0 -2.878515 1.439550 -1.077188 14 1 0 -2.907511 -0.142109 -1.944685 15 1 0 -1.929709 2.615293 0.443375 16 1 0 -0.693296 2.655415 1.752026 17 1 0 -0.393721 -3.135344 0.620991 18 1 0 0.688292 -1.778296 2.420961 19 8 0 1.833035 1.512944 -0.615829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395370 0.000000 3 C 2.399108 2.740525 0.000000 4 C 1.401009 2.416210 1.403110 0.000000 5 H 3.393236 3.820506 1.092328 2.173204 0.000000 6 H 2.158800 1.090421 3.827594 3.405482 4.902222 7 C 2.866960 2.502890 1.489548 2.493045 2.214099 8 C 2.480762 1.479512 2.508491 2.883750 3.488220 9 S 2.828336 2.298574 2.916792 3.128908 3.616545 10 O 2.883752 2.847905 1.867788 2.465474 2.263260 11 C 4.183109 3.769927 2.462241 3.661392 2.692020 12 C 3.663625 2.463221 3.772789 4.203725 4.669567 13 H 4.885347 4.232187 3.470804 4.577154 3.771809 14 H 4.829751 4.638515 2.728228 4.025713 2.510566 15 H 4.576476 3.468655 4.232197 4.902417 4.967697 16 H 4.035574 2.732514 4.642400 4.853966 5.607034 17 H 2.168024 3.402847 2.167735 1.084158 2.513902 18 H 1.090543 2.160880 3.390194 2.161124 4.298837 19 O 3.937374 2.973763 3.999663 4.398292 4.680893 6 7 8 9 10 6 H 0.000000 7 C 3.479706 0.000000 8 C 2.191241 1.486873 0.000000 9 S 2.781573 3.037717 2.724052 0.000000 10 O 3.707412 2.480635 2.934619 1.483761 0.000000 11 C 4.663338 1.339541 2.499138 4.103930 3.424850 12 C 2.670274 2.490052 1.341181 3.632044 4.078151 13 H 4.959686 2.135009 2.789727 4.684417 4.256715 14 H 5.603220 2.136040 3.496739 4.737696 3.773494 15 H 3.748964 2.778479 2.137982 4.379215 4.640149 16 H 2.486282 3.488207 2.134125 4.026830 4.770434 17 H 4.307040 3.460562 3.963294 3.942884 3.146845 18 H 2.491184 3.952384 3.452231 3.526086 3.737319 19 O 3.105272 3.637767 3.047390 1.428017 2.644784 11 12 13 14 15 11 C 0.000000 12 C 2.977082 0.000000 13 H 1.081857 2.747869 0.000000 14 H 1.080639 4.057627 1.804173 0.000000 15 H 2.747113 1.079436 2.143528 3.776532 0.000000 16 H 4.057037 1.079965 3.775971 5.137564 1.800804 17 H 4.501231 5.274948 5.476099 4.675605 5.954883 18 H 5.259466 4.509767 5.942532 5.887765 5.483466 19 O 4.450957 3.439642 4.734653 5.194019 4.061444 16 17 18 19 16 H 0.000000 17 H 5.907780 0.000000 18 H 4.691913 2.500445 0.000000 19 O 3.646137 5.300448 4.622206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2978132 1.1074267 0.9394994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8890898935 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= 0.018476 0.004403 -0.014420 Rot= 0.999996 -0.000925 -0.002611 -0.000952 Ang= -0.34 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) = 0.908364122313E-02 A.U. after 19 cycles NFock= 18 Conv=0.52D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.12D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258995 -0.001344332 -0.000523573 2 6 0.002866577 0.001023894 -0.003486258 3 6 0.005335183 0.002559385 -0.003223910 4 6 0.001037287 0.000023049 0.001231883 5 1 0.000182879 0.000035058 -0.000103351 6 1 0.000057088 -0.000024477 -0.000087388 7 6 0.000024690 0.000344372 -0.000217287 8 6 0.000017221 0.000195174 0.000053242 9 16 -0.001645762 -0.000051452 0.004273939 10 8 -0.006029666 -0.002647759 0.001573507 11 6 -0.000154357 -0.000216283 0.000116891 12 6 -0.000116614 0.000011877 0.000184579 13 1 -0.000086569 -0.000065222 0.000067529 14 1 0.000028618 -0.000001722 -0.000019539 15 1 -0.000039015 -0.000007195 0.000048054 16 1 0.000011522 0.000006759 0.000000063 17 1 -0.000316665 0.000081294 0.000071087 18 1 -0.000280268 0.000108488 0.000122916 19 8 -0.000633157 -0.000030908 -0.000082385 ------------------------------------------------------------------- Cartesian Forces: Max 0.006029666 RMS 0.001564046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004515 at pt 51 Maximum DWI gradient std dev = 0.030961905 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.30502 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167214 -1.288730 1.597197 2 6 0 0.247797 0.105617 1.442793 3 6 0 -0.904516 -1.368851 -0.545366 4 6 0 -0.434715 -2.051694 0.601927 5 1 0 -1.216977 -1.931572 -1.429034 6 1 0 0.782523 0.699376 2.184832 7 6 0 -1.466381 0.002209 -0.374924 8 6 0 -0.823325 0.804558 0.699060 9 16 0 1.565440 0.123764 -0.407582 10 8 0 0.707871 -0.827951 -1.185653 11 6 0 -2.454960 0.447162 -1.160776 12 6 0 -1.165289 2.071110 0.976591 13 1 0 -2.883292 1.437063 -1.073557 14 1 0 -2.906133 -0.142170 -1.946231 15 1 0 -1.931628 2.615042 0.445831 16 1 0 -0.692626 2.655829 1.751761 17 1 0 -0.410031 -3.134904 0.625068 18 1 0 0.675704 -1.774583 2.430482 19 8 0 1.831020 1.513109 -0.616127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405183 0.000000 3 C 2.396998 2.730322 0.000000 4 C 1.391041 2.413891 1.415368 0.000000 5 H 3.389292 3.813541 1.093231 2.179716 0.000000 6 H 2.162518 1.090459 3.818068 3.399358 4.896928 7 C 2.867824 2.500639 1.491492 2.497417 2.216497 8 C 2.483883 1.479514 2.505773 2.884204 3.488575 9 S 2.822997 2.271651 2.889216 3.122874 3.606884 10 O 2.872086 2.827003 1.817232 2.449182 2.232095 11 C 4.182766 3.768305 2.465869 3.665078 2.694984 12 C 3.667321 2.465222 3.770635 4.203763 4.670242 13 H 4.885537 4.231842 3.473859 4.579760 3.775006 14 H 4.828659 4.636179 2.733796 4.030794 2.514498 15 H 4.579325 3.470020 4.231883 4.903421 4.969662 16 H 4.040145 2.735588 4.638938 4.852774 5.606839 17 H 2.164857 3.406229 2.175632 1.083739 2.513664 18 H 1.090403 2.166514 3.393727 2.157182 4.301482 19 O 3.939207 2.954112 3.974149 4.396024 4.670860 6 7 8 9 10 6 H 0.000000 7 C 3.477924 0.000000 8 C 2.190280 1.486851 0.000000 9 S 2.768555 3.034432 2.719253 0.000000 10 O 3.701144 2.464511 2.926054 1.498860 0.000000 11 C 4.662402 1.338968 2.499791 4.103109 3.410283 12 C 2.671230 2.489498 1.340938 3.628357 4.072908 13 H 4.959786 2.134135 2.790287 4.686096 4.247270 14 H 5.601791 2.136057 3.497420 4.736362 3.756301 15 H 3.749735 2.777947 2.137828 4.377701 4.634964 16 H 2.488238 3.487576 2.133651 4.021565 4.767234 17 H 4.307755 3.457939 3.961774 3.948135 3.138543 18 H 2.488418 3.951685 3.449185 3.528449 3.738125 19 O 3.099497 3.635086 3.045867 1.429792 2.658268 11 12 13 14 15 11 C 0.000000 12 C 2.978052 0.000000 13 H 1.082118 2.748938 0.000000 14 H 1.080652 4.058575 1.804455 0.000000 15 H 2.748594 1.079279 2.145190 3.778074 0.000000 16 H 4.057943 1.079905 3.777146 5.138439 1.800622 17 H 4.494683 5.272245 5.468568 4.668893 5.950568 18 H 5.256837 4.504709 5.937964 5.886420 5.477757 19 O 4.450001 3.438893 4.737063 5.191314 4.061961 16 17 18 19 16 H 0.000000 17 H 5.906090 0.000000 18 H 4.686314 2.507751 0.000000 19 O 3.644379 5.307250 4.628768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2995452 1.1125053 0.9420338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1673127644 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000198 0.000031 0.000090 Rot= 1.000000 0.000020 0.000044 0.000031 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) = 0.755964531828E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.18D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000413653 -0.002476475 -0.000955220 2 6 0.006377241 0.001863875 -0.007811644 3 6 0.012087393 0.005463881 -0.006891790 4 6 0.002046916 0.000094837 0.002270449 5 1 0.000438372 0.000117417 -0.000189437 6 1 0.000146250 -0.000057466 -0.000226273 7 6 0.000032146 0.000798357 -0.000347373 8 6 -0.000116325 0.000389431 0.000136559 9 16 -0.003609313 -0.000313809 0.009589803 10 8 -0.013414400 -0.005868796 0.003337580 11 6 -0.000399253 -0.000410588 0.000202763 12 6 -0.000276091 0.000077338 0.000380524 13 1 -0.000197272 -0.000120303 0.000147380 14 1 0.000064762 0.000000275 -0.000057546 15 1 -0.000087795 -0.000009646 0.000098537 16 1 0.000031220 0.000022395 -0.000008558 17 1 -0.000722865 0.000101709 0.000168877 18 1 -0.000598202 0.000212703 0.000352492 19 8 -0.001389130 0.000114866 -0.000197122 ------------------------------------------------------------------- Cartesian Forces: Max 0.013414400 RMS 0.003456086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004232 at pt 70 Maximum DWI gradient std dev = 0.011379170 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30498 NET REACTION COORDINATE UP TO THIS POINT = 0.61000 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166314 -1.293402 1.595183 2 6 0 0.260201 0.109019 1.427531 3 6 0 -0.880902 -1.358293 -0.558610 4 6 0 -0.430732 -2.051259 0.606370 5 1 0 -1.207171 -1.928978 -1.433480 6 1 0 0.785812 0.698312 2.179809 7 6 0 -1.466371 0.003765 -0.375446 8 6 0 -0.823669 0.805240 0.699371 9 16 0 1.562874 0.123500 -0.400521 10 8 0 0.688304 -0.836601 -1.181052 11 6 0 -2.455792 0.446416 -1.160442 12 6 0 -1.165855 2.071331 0.977305 13 1 0 -2.887848 1.434675 -1.070219 14 1 0 -2.904737 -0.142194 -1.947722 15 1 0 -1.933472 2.614823 0.448132 16 1 0 -0.691904 2.656311 1.751439 17 1 0 -0.427036 -3.134320 0.629132 18 1 0 0.662617 -1.770492 2.440384 19 8 0 1.829023 1.513451 -0.616431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415524 0.000000 3 C 2.395766 2.720272 0.000000 4 C 1.381507 2.412156 1.428297 0.000000 5 H 3.385737 3.806835 1.094317 2.186046 0.000000 6 H 2.166215 1.090621 3.808739 3.393498 4.891879 7 C 2.869091 2.498571 1.493829 2.501927 2.218584 8 C 2.487337 1.479768 2.503331 2.884898 3.488850 9 S 2.817947 2.244759 2.862297 3.117350 3.599002 10 O 2.861577 2.807521 1.766919 2.433621 2.202233 11 C 4.182807 3.766704 2.469708 3.668907 2.697425 12 C 3.671223 2.467186 3.768628 4.204016 4.670767 13 H 4.886172 4.231587 3.477103 4.582587 3.777670 14 H 4.827920 4.633818 2.739423 4.035916 2.517692 15 H 4.582473 3.471380 4.231677 4.904650 4.971328 16 H 4.044897 2.738634 4.635634 4.851868 5.606611 17 H 2.162012 3.410130 2.184262 1.083306 2.513132 18 H 1.090090 2.172642 3.397988 2.153567 4.304422 19 O 3.941353 2.934521 3.948918 4.394189 4.662227 6 7 8 9 10 6 H 0.000000 7 C 3.476212 0.000000 8 C 2.189420 1.486829 0.000000 9 S 2.755419 3.031714 2.714796 0.000000 10 O 3.696058 2.449048 2.918508 1.515221 0.000000 11 C 4.661408 1.338324 2.500297 4.102612 3.395865 12 C 2.672115 2.488991 1.340643 3.624694 4.068473 13 H 4.959908 2.133262 2.790783 4.687920 4.237905 14 H 5.600278 2.135943 3.497939 4.735396 3.738974 15 H 3.750497 2.777425 2.137610 4.376224 4.630364 16 H 2.490162 3.487040 2.133231 4.016228 4.764967 17 H 4.308673 3.454993 3.960099 3.953899 3.130537 18 H 2.485572 3.950884 3.445950 3.531064 3.740002 19 O 3.093816 3.632747 3.044613 1.431579 2.672598 11 12 13 14 15 11 C 0.000000 12 C 2.978968 0.000000 13 H 1.082343 2.750081 0.000000 14 H 1.080659 4.059457 1.804664 0.000000 15 H 2.749967 1.079187 2.146852 3.779500 0.000000 16 H 4.058816 1.079868 3.778402 5.139267 1.800506 17 H 4.487772 5.269334 5.460687 4.661760 5.945987 18 H 5.254056 4.499279 5.933231 5.884968 5.471722 19 O 4.449062 3.438098 4.739303 5.188640 4.062349 16 17 18 19 16 H 0.000000 17 H 5.904333 0.000000 18 H 4.680381 2.515552 0.000000 19 O 3.642528 5.314415 4.635613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3010444 1.1172771 0.9443499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4249371531 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000226 0.000034 0.000099 Rot= 1.000000 0.000025 0.000044 0.000037 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) = 0.485890433640E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.89D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000449556 -0.003508204 -0.001209334 2 6 0.009954473 0.002680944 -0.012226228 3 6 0.018817204 0.008370100 -0.010448956 4 6 0.002943557 0.000106187 0.003172167 5 1 0.000614825 0.000180775 -0.000245312 6 1 0.000237661 -0.000079876 -0.000358820 7 6 -0.000050706 0.001201360 -0.000428623 8 6 -0.000353776 0.000573870 0.000216467 9 16 -0.005236820 -0.000407086 0.015415976 10 8 -0.020814456 -0.009374140 0.004424397 11 6 -0.000661623 -0.000591067 0.000300580 12 6 -0.000428058 0.000141920 0.000597392 13 1 -0.000303894 -0.000178530 0.000218231 14 1 0.000102795 0.000003101 -0.000093995 15 1 -0.000137208 -0.000014134 0.000150665 16 1 0.000054829 0.000041279 -0.000020145 17 1 -0.001175796 0.000127045 0.000264313 18 1 -0.000945846 0.000336618 0.000617416 19 8 -0.002167605 0.000389838 -0.000346189 ------------------------------------------------------------------- Cartesian Forces: Max 0.020814456 RMS 0.005363992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004298 at pt 26 Maximum DWI gradient std dev = 0.006976806 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.91501 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165686 -1.297804 1.593564 2 6 0 0.272738 0.112381 1.412113 3 6 0 -0.857360 -1.347796 -0.571666 4 6 0 -0.427021 -2.050974 0.610456 5 1 0 -1.198550 -1.926460 -1.437202 6 1 0 0.789492 0.697341 2.174369 7 6 0 -1.466465 0.005253 -0.375926 8 6 0 -0.824164 0.805928 0.699631 9 16 0 1.560473 0.123312 -0.393123 10 8 0 0.668768 -0.845502 -1.177236 11 6 0 -2.456645 0.445672 -1.160065 12 6 0 -1.166399 2.071529 0.978075 13 1 0 -2.892468 1.432191 -1.066973 14 1 0 -2.903221 -0.142206 -1.949226 15 1 0 -1.935460 2.614532 0.450512 16 1 0 -0.691054 2.656906 1.751039 17 1 0 -0.444927 -3.133458 0.633153 18 1 0 0.648814 -1.765886 2.450756 19 8 0 1.826955 1.513891 -0.616783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425835 0.000000 3 C 2.395275 2.710095 0.000000 4 C 1.372978 2.410896 1.441202 0.000000 5 H 3.382586 3.800020 1.095635 2.191726 0.000000 6 H 2.169578 1.090985 3.799396 3.388062 4.886726 7 C 2.870673 2.496675 1.496684 2.506284 2.220270 8 C 2.490905 1.480484 2.501165 2.885752 3.488863 9 S 2.812815 2.217489 2.835834 3.112045 3.592197 10 O 2.852193 2.789105 1.716998 2.418627 2.173231 11 C 4.183157 3.765197 2.473956 3.672514 2.699374 12 C 3.675008 2.469366 3.766827 4.204386 4.671030 13 H 4.887088 4.231583 3.480707 4.585263 3.779810 14 H 4.827521 4.631429 2.745299 4.040660 2.520245 15 H 4.585603 3.472978 4.231689 4.905906 4.972636 16 H 4.049510 2.741966 4.632522 4.851266 5.606218 17 H 2.159830 3.414278 2.193235 1.082870 2.512203 18 H 1.089629 2.179013 3.402703 2.150674 4.307523 19 O 3.943486 2.914831 3.923880 4.392583 4.654330 6 7 8 9 10 6 H 0.000000 7 C 3.474526 0.000000 8 C 2.188728 1.486759 0.000000 9 S 2.741521 3.029289 2.710456 0.000000 10 O 3.691639 2.434154 2.911821 1.532505 0.000000 11 C 4.660386 1.337647 2.500649 4.102360 3.381662 12 C 2.673018 2.488545 1.340299 3.620990 4.064761 13 H 4.960154 2.132412 2.791231 4.689981 4.228764 14 H 5.598662 2.135717 3.498268 4.734610 3.721519 15 H 3.751356 2.776922 2.137308 4.374865 4.626381 16 H 2.492212 3.486619 2.132908 4.010724 4.763484 17 H 4.309774 3.451563 3.958157 3.959978 3.122911 18 H 2.482673 3.949869 3.442431 3.533814 3.742971 19 O 3.087656 3.630512 3.043451 1.433439 2.687423 11 12 13 14 15 11 C 0.000000 12 C 2.979897 0.000000 13 H 1.082509 2.751416 0.000000 14 H 1.080652 4.060329 1.804775 0.000000 15 H 2.751280 1.079180 2.148616 3.780861 0.000000 16 H 4.059728 1.079858 3.779860 5.140105 1.800476 17 H 4.480270 5.266060 5.452159 4.653975 5.940912 18 H 5.250989 4.493277 5.928135 5.883292 5.465117 19 O 4.448087 3.437252 4.741550 5.185810 4.062794 16 17 18 19 16 H 0.000000 17 H 5.902421 0.000000 18 H 4.673964 2.523926 0.000000 19 O 3.640527 5.321809 4.642710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3024408 1.1218259 0.9465237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6714771247 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000251 0.000041 0.000106 Rot= 1.000000 0.000031 0.000043 0.000043 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) = 0.109393921002E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.37D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.18D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.92D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.13D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303915 -0.004065304 -0.001206392 2 6 0.013048293 0.003277208 -0.016001528 3 6 0.024123137 0.010617377 -0.013135876 4 6 0.003469247 0.000082614 0.003600582 5 1 0.000708109 0.000232754 -0.000265483 6 1 0.000356766 -0.000087831 -0.000514824 7 6 -0.000098201 0.001497036 -0.000509487 8 6 -0.000570336 0.000741795 0.000192623 9 16 -0.006465548 -0.000459513 0.020936405 10 8 -0.026625907 -0.012276718 0.004640839 11 6 -0.000910385 -0.000776065 0.000424808 12 6 -0.000543802 0.000172481 0.000852395 13 1 -0.000409317 -0.000239562 0.000282464 14 1 0.000144352 0.000002942 -0.000127748 15 1 -0.000193881 -0.000028886 0.000212730 16 1 0.000083528 0.000062113 -0.000035235 17 1 -0.001595480 0.000174098 0.000336178 18 1 -0.001270591 0.000471223 0.000858366 19 8 -0.002946068 0.000602238 -0.000540818 ------------------------------------------------------------------- Cartesian Forces: Max 0.026625907 RMS 0.006921898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008457 at pt 27 Maximum DWI gradient std dev = 0.005792701 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 1.22004 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165367 -1.301700 1.592317 2 6 0 0.285616 0.115584 1.396331 3 6 0 -0.833977 -1.337485 -0.584382 4 6 0 -0.423671 -2.050740 0.613985 5 1 0 -1.190830 -1.923887 -1.440329 6 1 0 0.794037 0.696535 2.168025 7 6 0 -1.466551 0.006697 -0.376417 8 6 0 -0.824726 0.806651 0.699758 9 16 0 1.558128 0.123130 -0.385232 10 8 0 0.649426 -0.854493 -1.174220 11 6 0 -2.457558 0.444876 -1.159619 12 6 0 -1.166931 2.071689 0.978966 13 1 0 -2.897424 1.429435 -1.063614 14 1 0 -2.901494 -0.142240 -1.950807 15 1 0 -1.937793 2.614060 0.453225 16 1 0 -0.690006 2.657633 1.750541 17 1 0 -0.463893 -3.132158 0.637114 18 1 0 0.634117 -1.760584 2.461638 19 8 0 1.824709 1.514340 -0.617224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435816 0.000000 3 C 2.395410 2.699652 0.000000 4 C 1.365709 2.410003 1.453674 0.000000 5 H 3.379842 3.792885 1.097205 2.196550 0.000000 6 H 2.172466 1.091562 3.789909 3.383102 4.881243 7 C 2.872452 2.494911 1.500075 2.510288 2.221505 8 C 2.494411 1.481771 2.499283 2.886674 3.488530 9 S 2.807245 2.189363 2.809844 3.106714 3.586123 10 O 2.843947 2.771487 1.667835 2.404209 2.144984 11 C 4.183709 3.763817 2.478654 3.675659 2.700822 12 C 3.678447 2.471928 3.765286 4.204767 4.670994 13 H 4.888125 4.231936 3.484727 4.587529 3.781421 14 H 4.827392 4.628982 2.751428 4.044767 2.522146 15 H 4.588463 3.474964 4.231990 4.907012 4.973576 16 H 4.053765 2.745780 4.629639 4.850925 5.605604 17 H 2.158462 3.418480 2.202242 1.082413 2.510803 18 H 1.089045 2.185484 3.407719 2.148704 4.310737 19 O 3.945322 2.894776 3.899050 4.391000 4.646760 6 7 8 9 10 6 H 0.000000 7 C 3.472797 0.000000 8 C 2.188224 1.486613 0.000000 9 S 2.726124 3.026932 2.705992 0.000000 10 O 3.687439 2.419813 2.905910 1.550480 0.000000 11 C 4.659337 1.336974 2.500861 4.102308 3.367777 12 C 2.674005 2.488177 1.339919 3.617162 4.061761 13 H 4.960597 2.131624 2.791671 4.692396 4.220037 14 H 5.596898 2.135403 3.498408 4.733886 3.703974 15 H 3.752377 2.776457 2.136919 4.373694 4.623109 16 H 2.494510 3.486321 2.132704 4.004914 4.762702 17 H 4.311029 3.447461 3.955798 3.966190 3.115794 18 H 2.479761 3.948500 3.438479 3.536502 3.747093 19 O 3.080374 3.628136 3.042165 1.435392 2.702389 11 12 13 14 15 11 C 0.000000 12 C 2.980903 0.000000 13 H 1.082615 2.753041 0.000000 14 H 1.080631 4.061251 1.804797 0.000000 15 H 2.752595 1.079258 2.150588 3.782232 0.000000 16 H 4.060734 1.079868 3.781618 5.141006 1.800528 17 H 4.471927 5.262238 5.442673 4.645304 5.935084 18 H 5.247477 4.486469 5.922450 5.881263 5.457651 19 O 4.446994 3.436331 4.743945 5.182634 4.063455 16 17 18 19 16 H 0.000000 17 H 5.900214 0.000000 18 H 4.666862 2.532929 0.000000 19 O 3.638299 5.329259 4.649949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3038561 1.1262191 0.9486134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9141731504 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 0.000041 0.000047 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) = -0.342727117561E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011931 -0.003955276 -0.001026970 2 6 0.015309714 0.003495949 -0.018709360 3 6 0.026967082 0.011735304 -0.014407536 4 6 0.003518494 0.000122186 0.003439478 5 1 0.000721701 0.000270146 -0.000254718 6 1 0.000507712 -0.000076831 -0.000692663 7 6 -0.000037857 0.001659930 -0.000607435 8 6 -0.000660597 0.000880785 0.000027673 9 16 -0.007304947 -0.000608715 0.025532970 10 8 -0.029640738 -0.013900798 0.003936311 11 6 -0.001131707 -0.000973352 0.000569600 12 6 -0.000613953 0.000149208 0.001144258 13 1 -0.000510323 -0.000302626 0.000341460 14 1 0.000186631 -0.000001574 -0.000156874 15 1 -0.000259607 -0.000057054 0.000289453 16 1 0.000116730 0.000081790 -0.000052493 17 1 -0.001921385 0.000243842 0.000376372 18 1 -0.001529781 0.000605905 0.001032367 19 8 -0.003705238 0.000631180 -0.000781893 ------------------------------------------------------------------- Cartesian Forces: Max 0.029640738 RMS 0.007876423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010593 at pt 28 Maximum DWI gradient std dev = 0.004919973 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 1.52505 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165362 -1.304943 1.591352 2 6 0 0.299092 0.118584 1.379883 3 6 0 -0.811037 -1.327495 -0.596619 4 6 0 -0.420723 -2.050443 0.616891 5 1 0 -1.183902 -1.921216 -1.442967 6 1 0 0.799903 0.695977 2.160287 7 6 0 -1.466537 0.008120 -0.376969 8 6 0 -0.825249 0.807430 0.699677 9 16 0 1.555746 0.122891 -0.376631 10 8 0 0.630556 -0.863396 -1.172135 11 6 0 -2.458577 0.443964 -1.159073 12 6 0 -1.167462 2.071783 0.980054 13 1 0 -2.902990 1.426229 -1.059938 14 1 0 -2.899477 -0.142339 -1.952524 15 1 0 -1.940684 2.613284 0.456576 16 1 0 -0.688672 2.658496 1.749919 17 1 0 -0.484187 -3.130234 0.641063 18 1 0 0.618288 -1.754346 2.473079 19 8 0 1.822149 1.514701 -0.617799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445348 0.000000 3 C 2.396055 2.688882 0.000000 4 C 1.359721 2.409350 1.465471 0.000000 5 H 3.377484 3.785305 1.099017 2.200490 0.000000 6 H 2.174859 1.092349 3.780224 3.378583 4.875307 7 C 2.874285 2.493226 1.503926 2.513795 2.222290 8 C 2.497702 1.483689 2.497697 2.887548 3.487845 9 S 2.800863 2.159754 2.784542 3.101112 3.580659 10 O 2.836941 2.754442 1.620123 2.390583 2.117686 11 C 4.184324 3.762567 2.483709 3.678174 2.701753 12 C 3.681356 2.475002 3.764044 4.205027 4.670689 13 H 4.889113 4.232729 3.489115 4.589189 3.782507 14 H 4.827416 4.626431 2.757654 4.048083 2.523341 15 H 4.590822 3.477445 4.232618 4.907782 4.974201 16 H 4.057507 2.750229 4.627022 4.850738 5.604778 17 H 2.157927 3.422601 2.211008 1.081925 2.508886 18 H 1.088369 2.191992 3.412949 2.147709 4.314064 19 O 3.946604 2.873948 3.874558 4.389213 4.639264 6 7 8 9 10 6 H 0.000000 7 C 3.470960 0.000000 8 C 2.187904 1.486376 0.000000 9 S 2.708446 3.024461 2.701142 0.000000 10 O 3.683118 2.406165 2.900812 1.568937 0.000000 11 C 4.658257 1.336335 2.500964 4.102449 3.354416 12 C 2.675130 2.487902 1.339518 3.613120 4.059564 13 H 4.961304 2.130933 2.792161 4.695309 4.211997 14 H 5.594945 2.135025 3.498379 4.733160 3.686471 15 H 3.753600 2.776056 2.136446 4.372792 4.620744 16 H 2.497146 3.486146 2.132629 3.998615 4.762614 17 H 4.312403 3.442480 3.952842 3.972386 3.109485 18 H 2.476874 3.946588 3.433868 3.538883 3.752537 19 O 3.071328 3.625361 3.040508 1.437452 2.717081 11 12 13 14 15 11 C 0.000000 12 C 2.982052 0.000000 13 H 1.082670 2.755061 0.000000 14 H 1.080606 4.062293 1.804751 0.000000 15 H 2.753994 1.079409 2.152893 3.783716 0.000000 16 H 4.061890 1.079891 3.783779 5.142025 1.800642 17 H 4.462466 5.257639 5.431885 4.635498 5.928189 18 H 5.243300 4.478537 5.915883 5.878708 5.448927 19 O 4.445680 3.435295 4.746605 5.178903 4.064490 16 17 18 19 16 H 0.000000 17 H 5.897523 0.000000 18 H 4.658785 2.542598 0.000000 19 O 3.635736 5.336604 4.657196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3054137 1.1305071 0.9506632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1581300644 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 0.000037 0.000051 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) = -0.828797111780E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332491 -0.003240260 -0.000825032 2 6 0.016585058 0.003347631 -0.020201505 3 6 0.026780773 0.011538545 -0.014110464 4 6 0.003138181 0.000289081 0.002842030 5 1 0.000657574 0.000283252 -0.000220531 6 1 0.000675349 -0.000047352 -0.000874269 7 6 0.000131998 0.001691909 -0.000714201 8 6 -0.000552963 0.000978744 -0.000263730 9 16 -0.007716258 -0.000899603 0.028871643 10 8 -0.029269840 -0.013934075 0.002341140 11 6 -0.001319730 -0.001181639 0.000721286 12 6 -0.000640194 0.000060628 0.001461381 13 1 -0.000598910 -0.000363776 0.000393165 14 1 0.000223268 -0.000011140 -0.000178095 15 1 -0.000331594 -0.000097638 0.000381280 16 1 0.000152644 0.000095952 -0.000069193 17 1 -0.002116696 0.000330344 0.000389473 18 1 -0.001696185 0.000731217 0.001113492 19 8 -0.004434965 0.000428180 -0.001057869 ------------------------------------------------------------------- Cartesian Forces: Max 0.029269840 RMS 0.008129993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011141 at pt 19 Maximum DWI gradient std dev = 0.004628463 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30498 NET REACTION COORDINATE UP TO THIS POINT = 1.83003 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165656 -1.307403 1.590523 2 6 0 0.313498 0.121384 1.362352 3 6 0 -0.789099 -1.318028 -0.608209 4 6 0 -0.418220 -2.049940 0.619194 5 1 0 -1.177864 -1.918506 -1.445179 6 1 0 0.807594 0.695770 2.150613 7 6 0 -1.466347 0.009546 -0.377623 8 6 0 -0.825597 0.808296 0.699297 9 16 0 1.553263 0.122529 -0.367006 10 8 0 0.612632 -0.871982 -1.171283 11 6 0 -2.459762 0.442855 -1.158387 12 6 0 -1.168007 2.071767 0.981442 13 1 0 -2.909462 1.422367 -1.055727 14 1 0 -2.897106 -0.142564 -1.954428 15 1 0 -1.944408 2.612041 0.460980 16 1 0 -0.686929 2.659489 1.749147 17 1 0 -0.506145 -3.127462 0.645146 18 1 0 0.601014 -1.746823 2.485123 19 8 0 1.819079 1.514867 -0.618570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454425 0.000000 3 C 2.397101 2.677823 0.000000 4 C 1.354899 2.408805 1.476403 0.000000 5 H 3.375497 3.777239 1.101013 2.203626 0.000000 6 H 2.176808 1.093347 3.770399 3.374432 4.868902 7 C 2.876002 2.491560 1.508074 2.516684 2.222674 8 C 2.500610 1.486280 2.496428 2.888232 3.486877 9 S 2.793220 2.127839 2.760443 3.094989 3.575939 10 O 2.831422 2.737802 1.575074 2.378245 2.091915 11 C 4.184822 3.761441 2.488879 3.679907 2.702136 12 C 3.683535 2.478698 3.763146 4.204982 4.670210 13 H 4.889850 4.234044 3.493705 4.590050 3.783059 14 H 4.827426 4.623708 2.763642 4.050493 2.523707 15 H 4.592416 3.480515 4.233597 4.907988 4.974624 16 H 4.060579 2.755439 4.624738 4.850538 5.603817 17 H 2.158163 3.426543 2.219237 1.081415 2.506439 18 H 1.087628 2.198517 3.418330 2.147652 4.317540 19 O 3.947038 2.851775 3.850713 4.386959 4.631738 6 7 8 9 10 6 H 0.000000 7 C 3.468961 0.000000 8 C 2.187760 1.486041 0.000000 9 S 2.687570 3.021742 2.695599 0.000000 10 O 3.678431 2.393563 2.896706 1.587672 0.000000 11 C 4.657153 1.335748 2.501006 4.102837 3.341941 12 C 2.676440 2.487734 1.339108 3.608761 4.058394 13 H 4.962365 2.130368 2.792792 4.698918 4.205061 14 H 5.592761 2.134601 3.498219 4.732438 3.669282 15 H 3.755059 2.775748 2.135891 4.372292 4.619649 16 H 2.500193 3.486093 2.132681 3.991582 4.763303 17 H 4.313867 3.436403 3.949072 3.978449 3.104556 18 H 2.474031 3.943872 3.428268 3.540607 3.759626 19 O 3.059804 3.621888 3.038146 1.439634 2.730944 11 12 13 14 15 11 C 0.000000 12 C 2.983430 0.000000 13 H 1.082687 2.757615 0.000000 14 H 1.080586 4.063542 1.804667 0.000000 15 H 2.755596 1.079617 2.155703 3.785456 0.000000 16 H 4.063269 1.079919 3.786481 5.143233 1.800799 17 H 4.451575 5.251965 5.419395 4.624294 5.919832 18 H 5.238149 4.469018 5.908030 5.875381 5.438384 19 O 4.443995 3.434073 4.749606 5.174359 4.066086 16 17 18 19 16 H 0.000000 17 H 5.894091 0.000000 18 H 4.649305 2.552936 0.000000 19 O 3.632674 5.343675 4.664248 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072480 1.1347138 0.9527035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4057187872 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000337 0.000076 0.000118 Rot= 1.000000 0.000048 0.000032 0.000055 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) = -0.130541203205E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.36D-09 Max=4.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000635510 -0.002101343 -0.000734392 2 6 0.016820339 0.002944186 -0.020456592 3 6 0.023512072 0.010078655 -0.012403835 4 6 0.002427674 0.000589432 0.002061535 5 1 0.000520592 0.000262252 -0.000171016 6 1 0.000832511 -0.000003209 -0.001029959 7 6 0.000359584 0.001611582 -0.000808921 8 6 -0.000216912 0.001031542 -0.000647931 9 16 -0.007586448 -0.001319276 0.030772982 10 8 -0.025531221 -0.012381329 -0.000009542 11 6 -0.001474301 -0.001388063 0.000865907 12 6 -0.000626924 -0.000100257 0.001789409 13 1 -0.000663455 -0.000416084 0.000431043 14 1 0.000245574 -0.000026186 -0.000186405 15 1 -0.000403722 -0.000147701 0.000485274 16 1 0.000188603 0.000100176 -0.000082059 17 1 -0.002160638 0.000422001 0.000388323 18 1 -0.001751207 0.000837510 0.001088492 19 8 -0.005127631 0.000006113 -0.001352313 ------------------------------------------------------------------- Cartesian Forces: Max 0.030772982 RMS 0.007723860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0008835869 Current lowest Hessian eigenvalue = 0.0001211481 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010578 at pt 19 Maximum DWI gradient std dev = 0.005021370 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30488 NET REACTION COORDINATE UP TO THIS POINT = 2.13491 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166237 -1.308885 1.589623 2 6 0 0.329189 0.124029 1.343270 3 6 0 -0.769137 -1.309429 -0.618898 4 6 0 -0.416267 -2.049047 0.620958 5 1 0 -1.173057 -1.915934 -1.446982 6 1 0 0.817678 0.696070 2.138411 7 6 0 -1.465922 0.010997 -0.378426 8 6 0 -0.825563 0.809289 0.698476 9 16 0 1.550676 0.121955 -0.355937 10 8 0 0.596451 -0.879896 -1.172189 11 6 0 -2.461211 0.441442 -1.157498 12 6 0 -1.168580 2.071556 0.983293 13 1 0 -2.917173 1.417604 -1.050760 14 1 0 -2.894356 -0.143020 -1.956529 15 1 0 -1.949355 2.610085 0.467055 16 1 0 -0.684592 2.660575 1.748207 17 1 0 -0.530091 -3.123568 0.649659 18 1 0 0.582014 -1.737524 2.497718 19 8 0 1.815197 1.514690 -0.619639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463041 0.000000 3 C 2.398435 2.666688 0.000000 4 C 1.351097 2.408257 1.486201 0.000000 5 H 3.373898 3.768780 1.103052 2.206088 0.000000 6 H 2.178391 1.094578 3.760686 3.370601 4.862163 7 C 2.877369 2.489867 1.512237 2.518794 2.222756 8 C 2.502893 1.489562 2.495521 2.888532 3.485769 9 S 2.783736 2.092687 2.738529 3.088113 3.572408 10 O 2.827848 2.721549 1.534751 2.368098 2.068827 11 C 4.184949 3.760442 2.493743 3.680657 2.701918 12 C 3.684665 2.483094 3.762662 4.204358 4.669725 13 H 4.890070 4.235987 3.498181 4.589863 3.783042 14 H 4.827180 4.620739 2.768812 4.051826 2.523040 15 H 4.592844 3.484249 4.234949 4.907296 4.975040 16 H 4.062718 2.761484 4.622907 4.850075 5.602880 17 H 2.159046 3.430211 2.226540 1.080914 2.503535 18 H 1.086848 2.205006 3.423766 2.148451 4.321199 19 O 3.946199 2.827573 3.828110 4.383918 4.624212 6 7 8 9 10 6 H 0.000000 7 C 3.466789 0.000000 8 C 2.187801 1.485614 0.000000 9 S 2.662455 3.018722 2.689001 0.000000 10 O 3.673239 2.382674 2.893935 1.606400 0.000000 11 C 4.656067 1.335229 2.501059 4.103634 3.330983 12 C 2.677962 2.487689 1.338693 3.604003 4.058634 13 H 4.963923 2.129954 2.793690 4.703527 4.199858 14 H 5.590331 2.134140 3.497977 4.731852 3.652932 15 H 3.756775 2.775572 2.135258 4.372450 4.620413 16 H 2.503669 3.486160 2.132855 3.983521 4.764948 17 H 4.315379 3.429029 3.944243 3.984249 3.101982 18 H 2.471238 3.939997 3.421229 3.541090 3.768814 19 O 3.045000 3.617322 3.034572 1.441950 2.743118 11 12 13 14 15 11 C 0.000000 12 C 2.985156 0.000000 13 H 1.082676 2.760906 0.000000 14 H 1.080584 4.065120 1.804573 0.000000 15 H 2.757568 1.079873 2.159270 3.787661 0.000000 16 H 4.064979 1.079945 3.789936 5.144733 1.800979 17 H 4.438956 5.244835 5.404797 4.611467 5.909520 18 H 5.231607 4.457259 5.898376 5.870937 5.425231 19 O 4.441714 3.432552 4.752958 5.168672 4.068494 16 17 18 19 16 H 0.000000 17 H 5.889566 0.000000 18 H 4.637816 2.563829 0.000000 19 O 3.628869 5.350227 4.670713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3095161 1.1388146 0.9547500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6554020438 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 0.000022 0.000059 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) = -0.173586092193E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000829026 -0.000744179 -0.000823841 2 6 0.015975029 0.002432561 -0.019446941 3 6 0.017804713 0.007656428 -0.009723969 4 6 0.001484570 0.000982442 0.001323848 5 1 0.000330231 0.000205416 -0.000114786 6 1 0.000941869 0.000049643 -0.001119867 7 6 0.000567498 0.001438865 -0.000871411 8 6 0.000331337 0.001044274 -0.001088785 9 16 -0.006742389 -0.001843268 0.031054080 10 8 -0.019165301 -0.009552491 -0.002760439 11 6 -0.001600047 -0.001565627 0.000991114 12 6 -0.000577882 -0.000333692 0.002111784 13 1 -0.000689572 -0.000449683 0.000444500 14 1 0.000242853 -0.000047033 -0.000174903 15 1 -0.000466549 -0.000202986 0.000594711 16 1 0.000220640 0.000090386 -0.000086979 17 1 -0.002042596 0.000502533 0.000387626 18 1 -0.001678360 0.000911793 0.000953282 19 8 -0.005765070 -0.000575383 -0.001649024 ------------------------------------------------------------------- Cartesian Forces: Max 0.031054080 RMS 0.006833261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008973 at pt 33 Maximum DWI gradient std dev = 0.005878159 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30464 NET REACTION COORDINATE UP TO THIS POINT = 2.43954 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167074 -1.309051 1.588367 2 6 0 0.346280 0.126604 1.322459 3 6 0 -0.752580 -1.302233 -0.628322 4 6 0 -0.415118 -2.047518 0.622264 5 1 0 -1.170020 -1.913811 -1.448365 6 1 0 0.830544 0.697102 2.123328 7 6 0 -1.465224 0.012475 -0.379431 8 6 0 -0.824826 0.810470 0.696985 9 16 0 1.548138 0.121024 -0.343042 10 8 0 0.583212 -0.886566 -1.175542 11 6 0 -2.463064 0.439595 -1.156316 12 6 0 -1.169185 2.071004 0.985846 13 1 0 -2.926371 1.411727 -1.044905 14 1 0 -2.891364 -0.143895 -1.958701 15 1 0 -1.956014 2.607069 0.475667 16 1 0 -0.681421 2.661639 1.747142 17 1 0 -0.555943 -3.118270 0.655075 18 1 0 0.561430 -1.725935 2.510442 19 8 0 1.810079 1.513959 -0.621160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471029 0.000000 3 C 2.399900 2.656053 0.000000 4 C 1.348197 2.407656 1.494422 0.000000 5 H 3.372728 3.760309 1.104878 2.207999 0.000000 6 H 2.179685 1.096070 3.751692 3.367166 4.855524 7 C 2.878030 2.488172 1.516003 2.519859 2.222688 8 C 2.504156 1.493445 2.495029 2.888172 3.484737 9 S 2.771785 2.053872 2.720358 3.080384 3.570809 10 O 2.826811 2.706042 1.502188 2.361478 2.050240 11 C 4.184337 3.759614 2.497698 3.680104 2.701069 12 C 3.684208 2.488098 3.762688 4.202741 4.669489 13 H 4.889392 4.238655 3.502069 4.588270 3.782427 14 H 4.826316 4.617523 2.772373 4.051785 2.521125 15 H 4.591470 3.488598 4.236706 4.905204 4.975745 16 H 4.063438 2.768199 4.621706 4.848961 5.602208 17 H 2.160339 3.433456 2.232435 1.080471 2.500454 18 H 1.086062 2.211220 3.428992 2.149948 4.324970 19 O 3.943458 2.800914 3.807651 4.379695 4.616803 6 7 8 9 10 6 H 0.000000 7 C 3.464544 0.000000 8 C 2.188048 1.485118 0.000000 9 S 2.632448 3.015536 2.681035 0.000000 10 O 3.667659 2.374480 2.892898 1.624617 0.000000 11 C 4.655129 1.334791 2.501219 4.105197 3.322479 12 C 2.679624 2.487802 1.338271 3.598917 4.060753 13 H 4.966165 2.129721 2.795028 4.709539 4.197188 14 H 5.587740 2.133641 3.497722 4.731777 3.638348 15 H 3.758678 2.775605 2.134557 4.373760 4.623812 16 H 2.507381 3.486363 2.133125 3.974232 4.767718 17 H 4.316848 3.420316 3.938153 3.989539 3.103117 18 H 2.468479 3.934560 3.412284 3.539381 3.780409 19 O 3.026377 3.611162 3.029047 1.444379 2.752284 11 12 13 14 15 11 C 0.000000 12 C 2.987386 0.000000 13 H 1.082639 2.765194 0.000000 14 H 1.080613 4.067190 1.804497 0.000000 15 H 2.760147 1.080161 2.163925 3.790624 0.000000 16 H 4.067161 1.079970 3.794418 5.146663 1.801170 17 H 4.424551 5.235842 5.387925 4.597056 5.896769 18 H 5.223236 4.442540 5.886439 5.864971 5.408581 19 O 4.438513 3.430565 4.756466 5.161498 4.072023 16 17 18 19 16 H 0.000000 17 H 5.883511 0.000000 18 H 4.623647 2.574783 0.000000 19 O 3.624030 5.355781 4.675785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3123823 1.1426862 0.9568002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.9001508945 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000431 0.000105 0.000143 Rot= 1.000000 0.000067 0.000006 0.000060 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) = -0.209864096599E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.37D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000870251 0.000602024 -0.001072190 2 6 0.014027184 0.001967122 -0.017121881 3 6 0.011276475 0.004915411 -0.006825513 4 6 0.000429379 0.001401744 0.000768465 5 1 0.000136460 0.000127758 -0.000064653 6 1 0.000956776 0.000103226 -0.001096109 7 6 0.000685674 0.001189500 -0.000898923 8 6 0.000996076 0.001029517 -0.001539427 9 16 -0.005024003 -0.002459577 0.029467225 10 8 -0.011890882 -0.006134274 -0.005191410 11 6 -0.001701196 -0.001677035 0.001087576 12 6 -0.000500166 -0.000618912 0.002402050 13 1 -0.000663543 -0.000452892 0.000423025 14 1 0.000204000 -0.000073441 -0.000136544 15 1 -0.000505230 -0.000256072 0.000695845 16 1 0.000241887 0.000063676 -0.000078491 17 1 -0.001772354 0.000551377 0.000394207 18 1 -0.001468689 0.000933101 0.000722293 19 8 -0.006298096 -0.001212252 -0.001935545 ------------------------------------------------------------------- Cartesian Forces: Max 0.029467225 RMS 0.005740985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006630 at pt 33 Maximum DWI gradient std dev = 0.006675481 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30425 NET REACTION COORDINATE UP TO THIS POINT = 2.74379 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168068 -1.307491 1.586441 2 6 0 0.364103 0.129264 1.300734 3 6 0 -0.740575 -1.296901 -0.636265 4 6 0 -0.415159 -2.045063 0.623200 5 1 0 -1.169019 -1.912449 -1.449423 6 1 0 0.845647 0.699126 2.106066 7 6 0 -1.464258 0.013923 -0.380709 8 6 0 -0.823020 0.811899 0.694537 9 16 0 1.546115 0.119515 -0.328374 10 8 0 0.573978 -0.891323 -1.181728 11 6 0 -2.465491 0.437206 -1.154737 12 6 0 -1.169815 2.069915 0.989381 13 1 0 -2.936943 1.404748 -1.038281 14 1 0 -2.888645 -0.145469 -1.960527 15 1 0 -1.964748 2.602656 0.487723 16 1 0 -0.677253 2.662395 1.746175 17 1 0 -0.582687 -3.111426 0.661880 18 1 0 0.540444 -1.711953 2.522204 19 8 0 1.803253 1.512419 -0.623350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477945 0.000000 3 C 2.401285 2.646928 0.000000 4 C 1.346105 2.407072 1.500632 0.000000 5 H 3.371980 3.752655 1.106205 2.209448 0.000000 6 H 2.180742 1.097810 3.744410 3.364386 4.849815 7 C 2.877551 2.486657 1.518975 2.519497 2.222661 8 C 2.503909 1.497574 2.494968 2.886810 3.484014 9 S 2.757150 2.012770 2.707394 3.072049 3.571776 10 O 2.828555 2.692260 1.479890 2.359508 2.037744 11 C 4.182542 3.759092 2.500255 3.677850 2.699733 12 C 3.681478 2.493186 3.763299 4.199600 4.669796 13 H 4.887382 4.242024 3.504933 4.584879 3.781321 14 H 4.824393 4.614290 2.773746 4.049967 2.518046 15 H 4.587519 3.493166 4.238926 4.901109 4.977137 16 H 4.062029 2.774815 4.621261 4.846641 5.602043 17 H 2.161626 3.436075 2.236652 1.080135 2.497786 18 H 1.085314 2.216566 3.433542 2.151826 4.328544 19 O 3.938134 2.772430 3.789922 4.373891 4.609395 6 7 8 9 10 6 H 0.000000 7 C 3.462545 0.000000 8 C 2.188512 1.484623 0.000000 9 S 2.598673 3.012679 2.671805 0.000000 10 O 3.662366 2.369707 2.893603 1.641662 0.000000 11 C 4.654576 1.334449 2.501583 4.108136 3.317241 12 C 2.681070 2.488162 1.337836 3.593997 4.064906 13 H 4.969186 2.129694 2.796927 4.717372 4.197510 14 H 5.585290 2.133098 3.497531 4.732994 3.626649 15 H 3.760423 2.776005 2.133806 4.377004 4.630344 16 H 2.510612 3.486749 2.133431 3.964008 4.771489 17 H 4.318115 3.410566 3.930814 3.993918 3.108959 18 H 2.465689 3.927389 3.401358 3.534324 3.793900 19 O 3.004690 3.602915 3.020739 1.446828 2.756969 11 12 13 14 15 11 C 0.000000 12 C 2.990277 0.000000 13 H 1.082574 2.770669 0.000000 14 H 1.080679 4.069922 1.804451 0.000000 15 H 2.763620 1.080459 2.169986 3.794695 0.000000 16 H 4.069957 1.079994 3.800141 5.149174 1.801364 17 H 4.408836 5.224775 5.369255 4.581633 5.881425 18 H 5.212910 4.424597 5.872232 5.857252 5.388038 19 O 4.434031 3.427949 4.759540 5.152722 4.076877 16 17 18 19 16 H 0.000000 17 H 5.875513 0.000000 18 H 4.606510 2.584715 0.000000 19 O 3.618011 5.359521 4.678223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3159318 1.1460830 0.9588479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1300345479 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000472 0.000112 0.000174 Rot= 1.000000 0.000074 -0.000016 0.000055 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) = -0.239085738316E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000740932 0.001665654 -0.001340175 2 6 0.011130499 0.001669550 -0.013590196 3 6 0.006076325 0.002707784 -0.004566365 4 6 -0.000534089 0.001777487 0.000412434 5 1 0.000011296 0.000059667 -0.000040178 6 1 0.000840086 0.000147546 -0.000928057 7 6 0.000698302 0.000899539 -0.000920901 8 6 0.001562748 0.001002018 -0.001916616 9 16 -0.002476608 -0.003141083 0.025896558 10 8 -0.005958922 -0.003057073 -0.006416645 11 6 -0.001772414 -0.001696801 0.001152662 12 6 -0.000417212 -0.000891602 0.002614325 13 1 -0.000584312 -0.000419054 0.000367849 14 1 0.000125241 -0.000103351 -0.000070837 15 1 -0.000500265 -0.000293276 0.000764406 16 1 0.000241725 0.000020905 -0.000050408 17 1 -0.001405924 0.000551769 0.000393299 18 1 -0.001147189 0.000874542 0.000450282 19 8 -0.006630218 -0.001774223 -0.002211436 ------------------------------------------------------------------- Cartesian Forces: Max 0.025896558 RMS 0.004668413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004279 at pt 33 Maximum DWI gradient std dev = 0.006760992 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30404 NET REACTION COORDINATE UP TO THIS POINT = 3.04783 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168989 -1.303984 1.583697 2 6 0 0.381196 0.132294 1.280025 3 6 0 -0.732569 -1.293207 -0.643179 4 6 0 -0.416690 -2.041368 0.623811 5 1 0 -1.169275 -1.911812 -1.450640 6 1 0 0.861022 0.702357 2.088802 7 6 0 -1.463041 0.015280 -0.382408 8 6 0 -0.819977 0.813645 0.690890 9 16 0 1.545411 0.117121 -0.312594 10 8 0 0.568618 -0.893833 -1.190284 11 6 0 -2.468695 0.434191 -1.152633 12 6 0 -1.170494 2.068128 0.994182 13 1 0 -2.948434 1.396925 -1.031166 14 1 0 -2.887175 -0.148116 -1.961252 15 1 0 -1.975503 2.596781 0.503806 16 1 0 -0.672208 2.662357 1.745875 17 1 0 -0.608903 -3.103033 0.670143 18 1 0 0.520929 -1.696296 2.531700 19 8 0 1.794281 1.509816 -0.626535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483288 0.000000 3 C 2.402478 2.640310 0.000000 4 C 1.344669 2.406667 1.504921 0.000000 5 H 3.371589 3.746848 1.106969 2.210547 0.000000 6 H 2.181615 1.099693 3.739722 3.362554 4.845992 7 C 2.875682 2.485676 1.521094 2.517365 2.222859 8 C 2.501902 1.501378 2.495236 2.884135 3.483716 9 S 2.740437 1.972831 2.699537 3.063620 3.575086 10 O 2.832472 2.681510 1.466939 2.361908 2.030847 11 C 4.179250 3.759101 2.501515 3.673536 2.698338 12 C 3.675987 2.497379 3.764478 4.194442 4.670875 13 H 4.883723 4.245861 3.506765 4.579360 3.780094 14 H 4.821082 4.611589 2.773243 4.046017 2.514464 15 H 4.580500 3.497176 4.241752 4.894560 4.979686 16 H 4.057805 2.779909 4.621439 4.842452 5.602482 17 H 2.162470 3.437964 2.239549 1.079920 2.496146 18 H 1.084657 2.220351 3.437091 2.153658 4.331544 19 O 3.929907 2.743965 3.773881 4.366081 4.601017 6 7 8 9 10 6 H 0.000000 7 C 3.461245 0.000000 8 C 2.189132 1.484212 0.000000 9 S 2.564682 3.010985 2.662177 0.000000 10 O 3.658651 2.367866 2.895254 1.657254 0.000000 11 C 4.654656 1.334193 2.502166 4.113301 3.315167 12 C 2.681526 2.488929 1.337376 3.590297 4.070579 13 H 4.972784 2.129841 2.799290 4.727461 4.200303 14 H 5.583477 2.132511 3.497449 4.736691 3.618424 15 H 3.761240 2.777073 2.133030 4.383157 4.639707 16 H 2.511970 3.487409 2.133674 3.953904 4.775685 17 H 4.319059 3.400190 3.922416 3.997028 3.119024 18 H 2.462795 3.918884 3.389161 3.525344 3.807807 19 O 2.982619 3.592128 3.009087 1.449171 2.756373 11 12 13 14 15 11 C 0.000000 12 C 2.993975 0.000000 13 H 1.082479 2.777340 0.000000 14 H 1.080774 4.073489 1.804429 0.000000 15 H 2.768360 1.080733 2.177701 3.800277 0.000000 16 H 4.073504 1.080018 3.807161 5.152438 1.801559 17 H 4.392413 5.211649 5.349531 4.565775 5.863714 18 H 5.201070 4.404061 5.856493 5.847961 5.364237 19 O 4.427946 3.424664 4.761283 5.142591 4.082944 16 17 18 19 16 H 0.000000 17 H 5.865231 0.000000 18 H 4.586824 2.592456 0.000000 19 O 3.611128 5.360508 4.677074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3201056 1.1487291 0.9609329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3420162584 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000498 0.000110 0.000225 Rot= 1.000000 0.000071 -0.000042 0.000041 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) = -0.261914423162E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451499 0.002221672 -0.001409709 2 6 0.007751546 0.001536015 -0.009349738 3 6 0.003178741 0.001479394 -0.003245210 4 6 -0.001169380 0.002045593 0.000158891 5 1 -0.000011577 0.000024970 -0.000052522 6 1 0.000606123 0.000173179 -0.000647603 7 6 0.000658839 0.000654952 -0.000976577 8 6 0.001781467 0.000968164 -0.002097068 9 16 0.000464975 -0.003767733 0.020712551 10 8 -0.002393990 -0.000887610 -0.006129812 11 6 -0.001802351 -0.001632489 0.001188673 12 6 -0.000376489 -0.001055805 0.002691472 13 1 -0.000474116 -0.000356578 0.000298982 14 1 0.000020020 -0.000132030 0.000009674 15 1 -0.000437928 -0.000296901 0.000771213 16 1 0.000209231 -0.000031334 0.000001125 17 1 -0.001030939 0.000509728 0.000352308 18 1 -0.000790559 0.000724919 0.000216297 19 8 -0.006635114 -0.002178105 -0.002492944 ------------------------------------------------------------------- Cartesian Forces: Max 0.020712551 RMS 0.003648807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002938 at pt 28 Maximum DWI gradient std dev = 0.007038655 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30408 NET REACTION COORDINATE UP TO THIS POINT = 3.35192 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169410 -1.298653 1.580377 2 6 0 0.395933 0.136041 1.262629 3 6 0 -0.726658 -1.290198 -0.649992 4 6 0 -0.419725 -2.036067 0.623972 5 1 0 -1.169059 -1.911337 -1.452925 6 1 0 0.873944 0.706947 2.074345 7 6 0 -1.461490 0.016663 -0.384833 8 6 0 -0.815923 0.815811 0.685980 9 16 0 1.547013 0.113459 -0.296641 10 8 0 0.566209 -0.894124 -1.200122 11 6 0 -2.473000 0.430418 -1.149797 12 6 0 -1.171396 2.065598 1.000567 13 1 0 -2.960604 1.388447 -1.023552 14 1 0 -2.888242 -0.152306 -1.959913 15 1 0 -1.987728 2.589871 0.523961 16 1 0 -0.666912 2.660837 1.747350 17 1 0 -0.633775 -3.093009 0.679087 18 1 0 0.504125 -1.680447 2.538274 19 8 0 1.782729 1.505827 -0.631317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486817 0.000000 3 C 2.403655 2.636757 0.000000 4 C 1.343715 2.406498 1.507817 0.000000 5 H 3.371618 3.743687 1.107355 2.211462 0.000000 6 H 2.182385 1.101504 3.737985 3.361739 4.844679 7 C 2.872620 2.485639 1.522555 2.513298 2.223403 8 C 2.498356 1.504395 2.495609 2.879935 3.483814 9 S 2.723059 1.938252 2.695309 3.055495 3.579643 10 O 2.837653 2.674954 1.459803 2.367155 2.027262 11 C 4.174431 3.759951 2.502007 3.666845 2.697400 12 C 3.667714 2.499677 3.766100 4.186943 4.672862 13 H 4.878314 4.249880 3.507878 4.571401 3.779229 14 H 4.816327 4.610176 2.771847 4.039628 2.511337 15 H 4.570545 3.499822 4.245398 4.885483 4.983892 16 H 4.050294 2.781940 4.621851 4.835700 5.603454 17 H 2.162670 3.439125 2.241697 1.079806 2.495667 18 H 1.084143 2.222297 3.439791 2.155114 4.333881 19 O 3.919120 2.717820 3.757011 4.355637 4.589674 6 7 8 9 10 6 H 0.000000 7 C 3.460968 0.000000 8 C 2.189762 1.483925 0.000000 9 S 2.535119 3.011352 2.653735 0.000000 10 O 3.657905 2.367656 2.896817 1.671370 0.000000 11 C 4.655491 1.333985 2.502901 4.121753 3.315680 12 C 2.679990 2.490305 1.336897 3.589338 4.077041 13 H 4.976462 2.130046 2.801798 4.740529 4.204726 14 H 5.582795 2.131912 3.497501 4.744322 3.613974 15 H 3.760088 2.779250 2.132292 4.393223 4.651159 16 H 2.509751 3.488440 2.133737 3.945694 4.779742 17 H 4.319679 3.389262 3.913067 3.998664 3.131531 18 H 2.460009 3.910036 3.377102 3.513183 3.820702 19 O 2.963901 3.578173 2.994059 1.451296 2.750132 11 12 13 14 15 11 C 0.000000 12 C 2.998675 0.000000 13 H 1.082366 2.785114 0.000000 14 H 1.080871 4.078125 1.804420 0.000000 15 H 2.774922 1.080932 2.187397 3.807899 0.000000 16 H 4.078013 1.080046 3.815482 5.156732 1.801742 17 H 4.375169 5.196499 5.328842 4.549140 5.844004 18 H 5.188535 4.382324 5.840296 5.837555 5.338764 19 O 4.420018 3.421000 4.760970 5.131525 4.089764 16 17 18 19 16 H 0.000000 17 H 5.852267 0.000000 18 H 4.565483 2.597446 0.000000 19 O 3.604559 5.357793 4.672631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3247434 1.1503249 0.9631123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5377043149 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000524 0.000096 0.000305 Rot= 1.000000 0.000052 -0.000065 0.000020 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) = -0.279082208115E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032437 0.002208457 -0.001147445 2 6 0.004561955 0.001419475 -0.005264241 3 6 0.001944988 0.001052281 -0.002506203 4 6 -0.001359104 0.002134412 -0.000091601 5 1 0.000032434 0.000026551 -0.000086260 6 1 0.000333351 0.000172397 -0.000349428 7 6 0.000615705 0.000556228 -0.001057214 8 6 0.001560253 0.000924550 -0.001962768 9 16 0.003016774 -0.004094768 0.014838775 10 8 -0.000509696 0.000386169 -0.004788445 11 6 -0.001786002 -0.001498759 0.001194463 12 6 -0.000426100 -0.001045953 0.002587371 13 1 -0.000366710 -0.000285794 0.000239511 14 1 -0.000082477 -0.000152062 0.000084024 15 1 -0.000324172 -0.000256395 0.000694674 16 1 0.000139473 -0.000081335 0.000073286 17 1 -0.000703067 0.000442316 0.000254596 18 1 -0.000491535 0.000510327 0.000070202 19 8 -0.006188508 -0.002418095 -0.002783299 ------------------------------------------------------------------- Cartesian Forces: Max 0.014838775 RMS 0.002720659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001971 at pt 33 Maximum DWI gradient std dev = 0.008017089 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30378 NET REACTION COORDINATE UP TO THIS POINT = 3.65569 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168576 -1.292137 1.577263 2 6 0 0.406845 0.140509 1.250583 3 6 0 -0.721176 -1.286695 -0.657274 4 6 0 -0.423851 -2.029016 0.623303 5 1 0 -1.166614 -1.909951 -1.457185 6 1 0 0.882073 0.712656 2.064995 7 6 0 -1.459454 0.018518 -0.388313 8 6 0 -0.811578 0.818487 0.680268 9 16 0 1.551642 0.108335 -0.281764 10 8 0 0.566467 -0.892380 -1.209740 11 6 0 -2.478802 0.425826 -1.145984 12 6 0 -1.172949 2.062531 1.008693 13 1 0 -2.973681 1.379364 -1.015066 14 1 0 -2.893018 -0.158422 -1.955629 15 1 0 -2.000074 2.583117 0.546735 16 1 0 -0.662996 2.657128 1.752312 17 1 0 -0.656291 -3.081545 0.686694 18 1 0 0.489923 -1.666625 2.542208 19 8 0 1.768676 1.500092 -0.638579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488612 0.000000 3 C 2.405170 2.636144 0.000000 4 C 1.343131 2.406319 1.509742 0.000000 5 H 3.372285 3.743283 1.107575 2.212308 0.000000 6 H 2.183153 1.102934 3.738792 3.361649 4.845714 7 C 2.869109 2.486751 1.523475 2.507636 2.224239 8 C 2.493999 1.506475 2.495793 2.874344 3.484126 9 S 2.707429 1.913029 2.693105 3.047948 3.583853 10 O 2.843503 2.673112 1.455584 2.373335 2.024907 11 C 4.168463 3.761900 2.502162 3.657794 2.697136 12 C 3.657424 2.499685 3.767872 4.177371 4.675597 13 H 4.871433 4.253925 3.508513 4.561024 3.778962 14 H 4.810405 4.610667 2.770492 4.030732 2.509337 15 H 4.558796 3.500713 4.249784 4.874640 4.989791 16 H 4.039659 2.780228 4.622037 4.826158 5.604705 17 H 2.162290 3.439456 2.243199 1.079751 2.495852 18 H 1.083801 2.222820 3.442062 2.156039 4.335720 19 O 3.907277 2.696661 3.737097 4.342134 4.573230 6 7 8 9 10 6 H 0.000000 7 C 3.461690 0.000000 8 C 2.190234 1.483765 0.000000 9 S 2.514122 3.014319 2.648515 0.000000 10 O 3.660552 2.368298 2.897966 1.683193 0.000000 11 C 4.657053 1.333805 2.503800 4.134265 3.318944 12 C 2.676014 2.492328 1.336449 3.592709 4.083933 13 H 4.979771 2.130165 2.804180 4.757288 4.210862 14 H 5.583504 2.131406 3.497813 4.756888 3.614288 15 H 3.756396 2.782760 2.131730 4.407453 4.663841 16 H 2.503194 3.489826 2.133531 3.941882 4.783758 17 H 4.319981 3.378031 3.903127 3.998525 3.143889 18 H 2.458148 3.902272 3.366973 3.500364 3.831766 19 O 2.952192 3.560691 2.976854 1.453069 2.737783 11 12 13 14 15 11 C 0.000000 12 C 3.004445 0.000000 13 H 1.082256 2.793734 0.000000 14 H 1.080947 4.083929 1.804425 0.000000 15 H 2.783592 1.080995 2.199126 3.817749 0.000000 16 H 4.083623 1.080077 3.824960 5.162281 1.801851 17 H 4.356822 5.179974 5.307163 4.530945 5.823550 18 H 5.176334 4.361583 5.824843 5.826620 5.314348 19 O 4.410507 3.418040 4.758809 5.120223 4.096510 16 17 18 19 16 H 0.000000 17 H 5.836776 0.000000 18 H 4.544007 2.599757 0.000000 19 O 3.601128 5.350533 4.666981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3295435 1.1504819 0.9653051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7081031656 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000563 0.000070 0.000398 Rot= 1.000000 0.000011 -0.000078 -0.000007 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) = -0.291638900168E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.99D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435077 0.001773339 -0.000667596 2 6 0.002234200 0.001175764 -0.002310913 3 6 0.001460553 0.001041591 -0.001962505 4 6 -0.001178078 0.001974850 -0.000342866 5 1 0.000082604 0.000052108 -0.000113164 6 1 0.000124854 0.000140337 -0.000136865 7 6 0.000559699 0.000628796 -0.001085411 8 6 0.001065576 0.000866500 -0.001509520 9 16 0.004311906 -0.003854179 0.009609234 10 8 0.000624272 0.000910274 -0.003101483 11 6 -0.001705604 -0.001298746 0.001176426 12 6 -0.000557227 -0.000883602 0.002304674 13 1 -0.000288646 -0.000226599 0.000201009 14 1 -0.000145944 -0.000154288 0.000132272 15 1 -0.000201221 -0.000181722 0.000539856 16 1 0.000045139 -0.000112445 0.000148503 17 1 -0.000442689 0.000349451 0.000124965 18 1 -0.000310939 0.000297287 0.000016912 19 8 -0.005243378 -0.002498717 -0.003023526 ------------------------------------------------------------------- Cartesian Forces: Max 0.009609234 RMS 0.001996218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001002 at pt 33 Maximum DWI gradient std dev = 0.008715080 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30329 NET REACTION COORDINATE UP TO THIS POINT = 3.95898 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165667 -1.285598 1.575202 2 6 0 0.413560 0.145058 1.244082 3 6 0 -0.715290 -1.281815 -0.664881 4 6 0 -0.428256 -2.020888 0.621382 5 1 0 -1.161318 -1.906435 -1.463643 6 1 0 0.885338 0.718372 2.060839 7 6 0 -1.456881 0.021458 -0.392748 8 6 0 -0.807849 0.821663 0.674897 9 16 0 1.558770 0.102288 -0.269062 10 8 0 0.569805 -0.889408 -1.217458 11 6 0 -2.486150 0.420689 -1.141018 12 6 0 -1.175689 2.059405 1.018171 13 1 0 -2.988188 1.369685 -1.005146 14 1 0 -2.901329 -0.166159 -1.948351 15 1 0 -2.010928 2.577872 0.568780 16 1 0 -0.662786 2.651256 1.762000 17 1 0 -0.674898 -3.069790 0.690453 18 1 0 0.476486 -1.656491 2.544755 19 8 0 1.753551 1.492576 -0.648971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489251 0.000000 3 C 2.407088 2.637122 0.000000 4 C 1.342821 2.405770 1.510989 0.000000 5 H 3.373560 3.744414 1.107750 2.213099 0.000000 6 H 2.183956 1.103791 3.740629 3.361712 4.847719 7 C 2.865987 2.488582 1.523986 2.501541 2.225071 8 C 2.489745 1.507849 2.495635 2.868284 3.484367 9 S 2.695974 1.898142 2.691424 3.041224 3.586205 10 O 2.849429 2.674643 1.452857 2.378593 2.022804 11 C 4.161899 3.764704 2.502234 3.647230 2.697178 12 C 3.646719 2.498294 3.769401 4.167120 4.678407 13 H 4.863695 4.258008 3.508889 4.549157 3.778973 14 H 4.803648 4.612697 2.769612 4.019905 2.508214 15 H 4.547180 3.500394 4.254149 4.863765 4.996157 16 H 4.027412 2.776291 4.621857 4.815075 5.605877 17 H 2.161636 3.438967 2.243973 1.079722 2.496023 18 H 1.083606 2.222901 3.444194 2.156549 4.337295 19 O 3.896995 2.682355 3.713850 4.326489 4.551201 6 7 8 9 10 6 H 0.000000 7 C 3.462913 0.000000 8 C 2.190522 1.483724 0.000000 9 S 2.502300 3.019268 2.647536 0.000000 10 O 3.664935 2.370079 2.899432 1.691440 0.000000 11 C 4.659124 1.333675 2.504999 4.150068 3.325817 12 C 2.670834 2.494592 1.336094 3.600630 4.091489 13 H 4.982838 2.130176 2.806555 4.777336 4.219940 14 H 5.585235 2.131087 3.498554 4.773317 3.620230 15 H 3.751311 2.786890 2.131414 4.424165 4.676843 16 H 2.494401 3.491328 2.133131 3.944333 4.788816 17 H 4.320008 3.367586 3.893755 3.996501 3.153328 18 H 2.457908 3.896453 3.359633 3.490302 3.840751 19 O 2.948941 3.540722 2.960325 1.454362 2.719978 11 12 13 14 15 11 C 0.000000 12 C 3.010780 0.000000 13 H 1.082172 2.802620 0.000000 14 H 1.080995 4.090382 1.804438 0.000000 15 H 2.793328 1.080919 2.211786 3.828638 0.000000 16 H 4.089939 1.080111 3.834973 5.168715 1.801845 17 H 4.338014 5.163993 5.285386 4.511248 5.804814 18 H 5.164960 4.343733 5.810637 5.815387 5.293537 19 O 4.400695 3.417763 4.756685 5.109569 4.102692 16 17 18 19 16 H 0.000000 17 H 5.820544 0.000000 18 H 4.524084 2.600295 0.000000 19 O 3.604720 5.339158 4.663411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3341358 1.1490869 0.9672523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8384870606 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000610 0.000035 0.000463 Rot= 1.000000 -0.000042 -0.000076 -0.000034 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) = -0.300950446486E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000797729 0.001229329 -0.000273731 2 6 0.000967516 0.000837870 -0.000822628 3 6 0.001220056 0.001099331 -0.001510913 4 6 -0.000867183 0.001600470 -0.000530189 5 1 0.000103785 0.000080601 -0.000119828 6 1 0.000025429 0.000090635 -0.000036623 7 6 0.000478888 0.000750647 -0.000991290 8 6 0.000605515 0.000789626 -0.000943132 9 16 0.004174948 -0.003041240 0.006004628 10 8 0.001327132 0.000831083 -0.001673022 11 6 -0.001521164 -0.001055281 0.001157574 12 6 -0.000683342 -0.000668710 0.001931544 13 1 -0.000239283 -0.000188205 0.000182924 14 1 -0.000153159 -0.000135057 0.000147993 15 1 -0.000124572 -0.000106256 0.000363914 16 1 -0.000039604 -0.000116124 0.000192656 17 1 -0.000264141 0.000241603 0.000015953 18 1 -0.000239949 0.000154825 0.000011855 19 8 -0.003973142 -0.002395148 -0.003107685 ------------------------------------------------------------------- Cartesian Forces: Max 0.006004628 RMS 0.001486777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000399 at pt 27 Maximum DWI gradient std dev = 0.008804041 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30349 NET REACTION COORDINATE UP TO THIS POINT = 4.26247 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160432 -1.279871 1.574126 2 6 0 0.417166 0.149062 1.241185 3 6 0 -0.708830 -1.275509 -0.672552 4 6 0 -0.432456 -2.012825 0.618073 5 1 0 -1.154008 -1.900305 -1.471882 6 1 0 0.885774 0.722843 2.059985 7 6 0 -1.453796 0.025668 -0.397554 8 6 0 -0.805083 0.825276 0.670800 9 16 0 1.566855 0.096424 -0.258501 10 8 0 0.576265 -0.886685 -1.222472 11 6 0 -2.494530 0.415459 -1.134739 12 6 0 -1.179897 2.056587 1.028384 13 1 0 -3.004395 1.359357 -0.993062 14 1 0 -2.911490 -0.174497 -1.938925 15 1 0 -2.020193 2.574242 0.587827 16 1 0 -0.667343 2.644218 1.775833 17 1 0 -0.689417 -3.059073 0.689545 18 1 0 0.461509 -1.649595 2.547066 19 8 0 1.739415 1.483731 -0.662484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489501 0.000000 3 C 2.408983 2.638117 0.000000 4 C 1.342675 2.404971 1.511863 0.000000 5 H 3.375034 3.745561 1.107918 2.213867 0.000000 6 H 2.184729 1.104197 3.742049 3.361655 4.849299 7 C 2.863160 2.490219 1.524355 2.496014 2.225629 8 C 2.485933 1.508806 2.495427 2.862944 3.484484 9 S 2.689003 1.890401 2.689309 3.035550 3.586407 10 O 2.854553 2.677255 1.450885 2.381873 2.020762 11 C 4.154627 3.767487 2.502342 3.636078 2.696930 12 C 3.636794 2.496907 3.770670 4.157780 4.680705 13 H 4.855112 4.261895 3.509254 4.536765 3.778703 14 H 4.795840 4.614947 2.769050 4.007904 2.507047 15 H 4.536749 3.499869 4.257793 4.854174 5.001424 16 H 4.015516 2.772689 4.621749 4.804542 5.606887 17 H 2.161085 3.438163 2.244279 1.079709 2.496067 18 H 1.083492 2.223164 3.446096 2.156879 4.338743 19 O 3.890129 2.674629 3.688822 4.310772 4.525342 6 7 8 9 10 6 H 0.000000 7 C 3.463978 0.000000 8 C 2.190736 1.483773 0.000000 9 S 2.496328 3.024677 2.649701 0.000000 10 O 3.668910 2.373610 2.902311 1.696175 0.000000 11 C 4.661246 1.333607 2.506423 4.167065 3.336624 12 C 2.666472 2.496588 1.335844 3.611504 4.100404 13 H 4.985947 2.130191 2.809031 4.799052 4.233020 14 H 5.587103 2.130906 3.499594 4.790908 3.631109 15 H 3.746941 2.790521 2.131257 4.441031 4.690073 16 H 2.486885 3.492695 2.132749 3.952393 4.796214 17 H 4.319979 3.358822 3.886116 3.993334 3.158644 18 H 2.458802 3.891746 3.354045 3.484477 3.847677 19 O 2.952879 3.520331 2.947148 1.455197 2.699143 11 12 13 14 15 11 C 0.000000 12 C 3.016731 0.000000 13 H 1.082117 2.810901 0.000000 14 H 1.081026 4.096471 1.804438 0.000000 15 H 2.802244 1.080811 2.223468 3.838548 0.000000 16 H 4.096024 1.080139 3.844406 5.175014 1.801792 17 H 4.319586 5.150278 5.264296 4.490795 5.789261 18 H 5.153476 4.328556 5.796447 5.803202 5.276197 19 O 4.392098 3.421927 4.756941 5.099994 4.109397 16 17 18 19 16 H 0.000000 17 H 5.805862 0.000000 18 H 4.506210 2.600316 0.000000 19 O 3.617265 5.325812 4.663902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3383601 1.1465388 0.9687209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9260289117 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000662 0.000002 0.000486 Rot= 1.000000 -0.000089 -0.000065 -0.000054 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) = -0.308067523591E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000957135 0.000796935 -0.000117609 2 6 0.000388533 0.000549220 -0.000258772 3 6 0.001020788 0.001032965 -0.001168324 4 6 -0.000633089 0.001168988 -0.000610368 5 1 0.000098249 0.000094517 -0.000111869 6 1 -0.000005335 0.000047759 0.000000637 7 6 0.000393267 0.000773819 -0.000806117 8 6 0.000314974 0.000694839 -0.000493310 9 16 0.003313300 -0.001993378 0.003872996 10 8 0.001608788 0.000437301 -0.000736290 11 6 -0.001233913 -0.000811096 0.001135322 12 6 -0.000737590 -0.000484958 0.001563708 13 1 -0.000194682 -0.000164616 0.000174975 14 1 -0.000126442 -0.000103088 0.000140109 15 1 -0.000093227 -0.000059365 0.000232783 16 1 -0.000089799 -0.000103172 0.000188284 17 1 -0.000161214 0.000153767 -0.000043299 18 1 -0.000213543 0.000084931 0.000007565 19 8 -0.002691929 -0.002115369 -0.002970421 ------------------------------------------------------------------- Cartesian Forces: Max 0.003872996 RMS 0.001114804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000222 at pt 26 Maximum DWI gradient std dev = 0.009932232 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30400 NET REACTION COORDINATE UP TO THIS POINT = 4.56647 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153268 -1.275073 1.573268 2 6 0 0.418872 0.152476 1.240014 3 6 0 -0.702008 -1.268395 -0.680290 4 6 0 -0.436669 -2.005513 0.613561 5 1 0 -1.145862 -1.892050 -1.481459 6 1 0 0.884955 0.725655 2.060902 7 6 0 -1.450223 0.030737 -0.402191 8 6 0 -0.803147 0.829231 0.668116 9 16 0 1.574736 0.091632 -0.249429 10 8 0 0.585234 -0.885449 -1.224965 11 6 0 -2.503239 0.410443 -1.127032 12 6 0 -1.185553 2.054090 1.038967 13 1 0 -3.021727 1.348495 -0.978238 14 1 0 -2.922039 -0.182393 -1.928164 15 1 0 -2.029026 2.571346 0.604216 16 1 0 -0.675958 2.636978 1.792136 17 1 0 -0.701318 -3.049829 0.685051 18 1 0 0.444340 -1.644679 2.549199 19 8 0 1.727700 1.474187 -0.678622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489799 0.000000 3 C 2.410407 2.638714 0.000000 4 C 1.342611 2.404436 1.512547 0.000000 5 H 3.376352 3.746318 1.108073 2.214709 0.000000 6 H 2.185421 1.104366 3.742835 3.361661 4.850249 7 C 2.859854 2.491019 1.524765 2.491056 2.225885 8 C 2.482362 1.509435 2.495689 2.858856 3.484752 9 S 2.685270 1.886309 2.686796 3.031256 3.585323 10 O 2.858060 2.679755 1.449245 2.383066 2.018843 11 C 4.146035 3.769375 2.502500 3.624530 2.696213 12 C 3.627842 2.496144 3.772076 4.149960 4.682536 13 H 4.844986 4.264836 3.509699 4.523906 3.777994 14 H 4.786594 4.616403 2.768597 3.995146 2.505449 15 H 4.527296 3.499625 4.260814 4.845960 5.005189 16 H 4.004954 2.770602 4.622283 4.795729 5.607970 17 H 2.160788 3.437670 2.244474 1.079698 2.496365 18 H 1.083408 2.223596 3.447506 2.157098 4.340062 19 O 3.886936 2.672286 3.664046 4.296805 4.498161 6 7 8 9 10 6 H 0.000000 7 C 3.464506 0.000000 8 C 2.190952 1.483866 0.000000 9 S 2.493073 3.029426 2.653350 0.000000 10 O 3.671840 2.378958 2.907144 1.698667 0.000000 11 C 4.662847 1.333571 2.507639 4.183503 3.350760 12 C 2.663850 2.498188 1.335681 3.623589 4.111200 13 H 4.988634 2.130244 2.811088 4.820616 4.249888 14 H 5.588416 2.130788 3.500537 4.807725 3.645510 15 H 3.744302 2.793306 2.131156 4.456993 4.704221 16 H 2.482305 3.493859 2.132497 3.963886 4.806349 17 H 4.320128 3.351544 3.880434 3.990295 3.160367 18 H 2.459889 3.886785 3.348869 3.482081 3.852349 19 O 2.962349 3.501308 2.938513 1.455700 2.677984 11 12 13 14 15 11 C 0.000000 12 C 3.021493 0.000000 13 H 1.082087 2.817537 0.000000 14 H 1.081046 4.101354 1.804415 0.000000 15 H 2.809199 1.080745 2.232707 3.846231 0.000000 16 H 4.100970 1.080143 3.851986 5.180189 1.801737 17 H 4.301633 5.139040 5.243671 4.470199 5.776414 18 H 5.140663 4.314886 5.780616 5.789435 5.260738 19 O 4.385597 3.431245 4.760528 5.091727 4.118546 16 17 18 19 16 H 0.000000 17 H 5.793622 0.000000 18 H 4.490077 2.600390 0.000000 19 O 3.637897 5.312857 4.668314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3422443 1.1433165 0.9695989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9755484502 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000715 -0.000020 0.000493 Rot= 1.000000 -0.000126 -0.000055 -0.000066 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) = -0.313559567642E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000924210 0.000508658 -0.000113201 2 6 0.000132290 0.000362445 -0.000075874 3 6 0.000808377 0.000848098 -0.000903980 4 6 -0.000509234 0.000806090 -0.000584924 5 1 0.000081522 0.000091027 -0.000096102 6 1 -0.000012776 0.000020589 0.000012966 7 6 0.000303776 0.000681844 -0.000610729 8 6 0.000148167 0.000583728 -0.000219136 9 16 0.002381947 -0.001058022 0.002581956 10 8 0.001553565 0.000040321 -0.000204156 11 6 -0.000910977 -0.000592817 0.001065437 12 6 -0.000714139 -0.000364774 0.001231287 13 1 -0.000142939 -0.000145021 0.000163045 14 1 -0.000094500 -0.000070188 0.000120510 15 1 -0.000078525 -0.000039820 0.000155238 16 1 -0.000105332 -0.000086458 0.000154046 17 1 -0.000108099 0.000098719 -0.000060504 18 1 -0.000184452 0.000052632 -0.000004668 19 8 -0.001624460 -0.001737053 -0.002611210 ------------------------------------------------------------------- Cartesian Forces: Max 0.002611210 RMS 0.000829145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012676233 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30432 NET REACTION COORDINATE UP TO THIS POINT = 4.87079 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144881 -1.270979 1.571997 2 6 0 0.419467 0.155541 1.239494 3 6 0 -0.695162 -1.261128 -0.688105 4 6 0 -0.441370 -1.999032 0.608258 5 1 0 -1.137586 -1.882526 -1.491994 6 1 0 0.883500 0.727094 2.062757 7 6 0 -1.446290 0.036120 -0.406476 8 6 0 -0.801869 0.833351 0.666521 9 16 0 1.582016 0.088262 -0.241379 10 8 0 0.595881 -0.886152 -1.225383 11 6 0 -2.511809 0.405794 -1.118044 12 6 0 -1.192535 2.051650 1.049806 13 1 0 -3.039193 1.337467 -0.960766 14 1 0 -2.932497 -0.189245 -1.916560 15 1 0 -2.038485 2.568301 0.619242 16 1 0 -0.687442 2.629816 1.809583 17 1 0 -0.712395 -3.041761 0.678617 18 1 0 0.425847 -1.640864 2.550701 19 8 0 1.719009 1.464461 -0.696593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490274 0.000000 3 C 2.411189 2.639126 0.000000 4 C 1.342589 2.404514 1.513100 0.000000 5 H 3.377389 3.746887 1.108203 2.215706 0.000000 6 H 2.186024 1.104428 3.743320 3.361936 4.850893 7 C 2.855642 2.490889 1.525241 2.486241 2.225949 8 C 2.478796 1.509764 2.496645 2.855827 3.485381 9 S 2.683510 1.883887 2.684391 3.028659 3.583891 10 O 2.859516 2.681765 1.447780 2.382569 2.017114 11 C 4.135927 3.770012 2.502735 3.612482 2.695317 12 C 3.619562 2.495948 3.773885 4.143336 4.684176 13 H 4.832929 4.266195 3.510202 4.510293 3.777124 14 H 4.776028 4.616841 2.768340 3.981928 2.503829 15 H 4.518285 3.499664 4.263589 4.838536 5.007873 16 H 3.995674 2.769889 4.623629 4.788525 5.609302 17 H 2.160722 3.437795 2.244745 1.079670 2.497232 18 H 1.083337 2.224045 3.448293 2.157182 4.341211 19 O 3.886775 2.674045 3.641034 4.285518 4.471590 6 7 8 9 10 6 H 0.000000 7 C 3.464460 0.000000 8 C 2.191173 1.483974 0.000000 9 S 2.490998 3.033251 2.657508 0.000000 10 O 3.673847 2.385719 2.913708 1.700062 0.000000 11 C 4.663567 1.333536 2.508261 4.198663 3.367251 12 C 2.662788 2.499502 1.335582 3.635956 4.123784 13 H 4.990167 2.130277 2.812083 4.840826 4.269457 14 H 5.588961 2.130717 3.501084 4.823284 3.662356 15 H 3.743231 2.795484 2.131081 4.472056 4.719721 16 H 2.480384 3.494858 2.132363 3.976981 4.818710 17 H 4.320532 3.345053 3.876163 3.988453 3.159660 18 H 2.460643 3.880988 3.343525 3.481712 3.854519 19 O 2.975870 3.484744 2.934486 1.455991 2.658273 11 12 13 14 15 11 C 0.000000 12 C 3.024715 0.000000 13 H 1.082074 2.821809 0.000000 14 H 1.081054 4.104681 1.804377 0.000000 15 H 2.814007 1.080716 2.238927 3.851443 0.000000 16 H 4.104338 1.080119 3.856908 5.183776 1.801670 17 H 4.283867 5.129439 5.222949 4.449791 5.764966 18 H 5.126239 4.301919 5.762583 5.774262 5.246002 19 O 4.381577 3.445546 4.767221 5.085231 4.131421 16 17 18 19 16 H 0.000000 17 H 5.783294 0.000000 18 H 4.475196 2.600540 0.000000 19 O 3.664693 5.301789 4.675493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459101 1.1396818 0.9698593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9928718023 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000763 -0.000033 0.000501 Rot= 1.000000 -0.000152 -0.000050 -0.000071 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) = -0.317719884825E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000759785 0.000327020 -0.000136197 2 6 0.000027403 0.000245426 -0.000033152 3 6 0.000591431 0.000624457 -0.000669757 4 6 -0.000434470 0.000541474 -0.000481225 5 1 0.000063477 0.000076432 -0.000074800 6 1 -0.000013103 0.000006737 0.000013224 7 6 0.000198410 0.000536326 -0.000450588 8 6 0.000048937 0.000462038 -0.000078847 9 16 0.001624741 -0.000401124 0.001685809 10 8 0.001287893 -0.000198170 0.000069292 11 6 -0.000615246 -0.000409795 0.000913777 12 6 -0.000628621 -0.000303758 0.000931091 13 1 -0.000090062 -0.000123648 0.000138660 14 1 -0.000067416 -0.000043176 0.000096061 15 1 -0.000066040 -0.000033622 0.000108663 16 1 -0.000098224 -0.000071821 0.000112654 17 1 -0.000079610 0.000066787 -0.000054039 18 1 -0.000143698 0.000036065 -0.000016009 19 8 -0.000846019 -0.001337644 -0.002074615 ------------------------------------------------------------------- Cartesian Forces: Max 0.002074615 RMS 0.000599180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.016985815 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30455 NET REACTION COORDINATE UP TO THIS POINT = 5.17534 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135968 -1.267252 1.570120 2 6 0 0.419501 0.158506 1.238982 3 6 0 -0.688582 -1.254043 -0.695877 4 6 0 -0.446904 -1.993104 0.602675 5 1 0 -1.129433 -1.872459 -1.503058 6 1 0 0.881748 0.727756 2.064868 7 6 0 -1.442246 0.041503 -0.410515 8 6 0 -0.801139 0.837439 0.665576 9 16 0 1.588789 0.086200 -0.234205 10 8 0 0.607440 -0.888596 -1.224127 11 6 0 -2.520121 0.401537 -1.108206 12 6 0 -1.200835 2.048844 1.061011 13 1 0 -3.056134 1.326608 -0.941405 14 1 0 -2.942924 -0.194991 -1.904486 15 1 0 -2.049292 2.564405 0.634110 16 1 0 -0.701092 2.622410 1.827724 17 1 0 -0.723994 -3.034279 0.671658 18 1 0 0.407193 -1.637515 2.551355 19 8 0 1.713437 1.454838 -0.715523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490915 0.000000 3 C 2.411389 2.639474 0.000000 4 C 1.342591 2.405197 1.513558 0.000000 5 H 3.378155 3.747372 1.108300 2.216870 0.000000 6 H 2.186554 1.104448 3.743684 3.362500 4.851397 7 C 2.850703 2.490106 1.525739 2.481307 2.225927 8 C 2.475094 1.509869 2.498103 2.853316 3.486301 9 S 2.682929 1.882217 2.682500 3.027857 3.582605 10 O 2.858930 2.683030 1.446469 2.380921 2.015568 11 C 4.124693 3.769580 2.503098 3.599952 2.694621 12 C 3.611471 2.496105 3.775993 4.137128 4.685741 13 H 4.819272 4.265980 3.510748 4.495860 3.776462 14 H 4.764683 4.616519 2.768463 3.968524 2.502757 15 H 4.509221 3.499880 4.266257 4.831101 5.009930 16 H 3.987041 2.770048 4.625539 4.782084 5.610832 17 H 2.160823 3.438505 2.245138 1.079621 2.498718 18 H 1.083273 2.224448 3.448519 2.157146 4.342197 19 O 3.888746 2.678588 3.620514 4.277035 4.446687 6 7 8 9 10 6 H 0.000000 7 C 3.464016 0.000000 8 C 2.191382 1.484083 0.000000 9 S 2.489425 3.036487 2.661902 0.000000 10 O 3.674959 2.393379 2.921347 1.700946 0.000000 11 C 4.663424 1.333497 2.508229 4.212654 3.385191 12 C 2.662734 2.500617 1.335526 3.648501 4.137665 13 H 4.990312 2.130253 2.811882 4.859429 4.290552 14 H 5.588859 2.130708 3.501196 4.837905 3.680905 15 H 3.743173 2.797282 2.131031 4.486771 4.736506 16 H 2.480188 3.495727 2.132304 3.990923 4.832516 17 H 4.321151 3.338774 3.872491 3.988350 3.157637 18 H 2.460971 3.874557 3.337907 3.482342 3.854249 19 O 2.991810 3.471150 2.934572 1.456151 2.640756 11 12 13 14 15 11 C 0.000000 12 C 3.026490 0.000000 13 H 1.082076 2.823726 0.000000 14 H 1.081051 4.106561 1.804330 0.000000 15 H 2.816974 1.080707 2.242347 3.854519 0.000000 16 H 4.106194 1.080079 3.859197 5.185842 1.801589 17 H 4.266008 5.120265 5.201748 4.429642 5.753529 18 H 5.110703 4.289070 5.742824 5.758357 5.231279 19 O 4.380258 3.464376 4.776639 5.081070 4.148588 16 17 18 19 16 H 0.000000 17 H 5.773660 0.000000 18 H 4.460818 2.600729 0.000000 19 O 3.696117 5.293157 4.684166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3495499 1.1356601 0.9695264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9835350070 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000807 -0.000042 0.000514 Rot= 1.000000 -0.000170 -0.000049 -0.000074 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) = -0.320699734469E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000529620 0.000213487 -0.000127541 2 6 -0.000001689 0.000164880 -0.000038089 3 6 0.000386174 0.000411213 -0.000443948 4 6 -0.000348908 0.000353583 -0.000334629 5 1 0.000046240 0.000056486 -0.000049522 6 1 -0.000009809 0.000001932 0.000007153 7 6 0.000080780 0.000385013 -0.000325863 8 6 -0.000011768 0.000345994 -0.000015540 9 16 0.001045422 -0.000034114 0.000983729 10 8 0.000906451 -0.000261262 0.000171646 11 6 -0.000360618 -0.000263263 0.000685550 12 6 -0.000496614 -0.000276541 0.000654900 13 1 -0.000042683 -0.000100116 0.000101607 14 1 -0.000043604 -0.000023914 0.000069264 15 1 -0.000051284 -0.000031882 0.000075901 16 1 -0.000079464 -0.000060265 0.000072517 17 1 -0.000058438 0.000047273 -0.000037807 18 1 -0.000097587 0.000026814 -0.000020936 19 8 -0.000332981 -0.000955319 -0.001428391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428391 RMS 0.000401141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024094199 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30471 NET REACTION COORDINATE UP TO THIS POINT = 5.48005 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127103 -1.263381 1.567776 2 6 0 0.419435 0.161699 1.237966 3 6 0 -0.682501 -1.247227 -0.703361 4 6 0 -0.453348 -1.987259 0.597372 5 1 0 -1.121570 -1.862427 -1.514053 6 1 0 0.880117 0.728478 2.066432 7 6 0 -1.438380 0.046814 -0.414512 8 6 0 -0.800948 0.841377 0.664923 9 16 0 1.595324 0.085017 -0.228027 10 8 0 0.619173 -0.892294 -1.221642 11 6 0 -2.528159 0.397628 -1.098198 12 6 0 -1.210866 2.045093 1.073079 13 1 0 -3.072248 1.316126 -0.921450 14 1 0 -2.953288 -0.199934 -1.892443 15 1 0 -2.062444 2.558821 0.650194 16 1 0 -0.717051 2.614059 1.846963 17 1 0 -0.736807 -3.026715 0.665345 18 1 0 0.389279 -1.633850 2.551322 19 8 0 1.711171 1.445375 -0.734565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491672 0.000000 3 C 2.411179 2.639714 0.000000 4 C 1.342612 2.406269 1.513956 0.000000 5 H 3.378714 3.747718 1.108365 2.218156 0.000000 6 H 2.187051 1.104455 3.743920 3.363256 4.851743 7 C 2.845490 2.489048 1.526214 2.476217 2.225884 8 C 2.471119 1.509859 2.499700 2.850714 3.487305 9 S 2.683051 1.880887 2.681288 3.028641 3.581608 10 O 2.856692 2.683369 1.445320 2.378667 2.014162 11 C 4.113002 3.768506 2.503577 3.587127 2.694305 12 C 3.602900 2.496445 3.778132 4.130374 4.687210 13 H 4.804784 4.264695 3.511300 4.480827 3.776178 14 H 4.753194 4.615789 2.768974 3.955175 2.502450 15 H 4.499478 3.500199 4.268765 4.822740 5.011651 16 H 3.978076 2.770658 4.627622 4.775264 5.612397 17 H 2.161034 3.439589 2.245636 1.079555 2.500677 18 H 1.083211 2.224817 3.448355 2.157044 4.343062 19 O 3.891967 2.684639 3.602880 4.271085 4.424203 6 7 8 9 10 6 H 0.000000 7 C 3.463405 0.000000 8 C 2.191564 1.484193 0.000000 9 S 2.487992 3.039670 2.666751 0.000000 10 O 3.675108 2.401439 2.929418 1.701551 0.000000 11 C 4.662691 1.333460 2.507742 4.225877 3.403651 12 C 2.663162 2.501561 1.335499 3.661896 4.152473 13 H 4.989384 2.130179 2.810831 4.876750 4.312056 14 H 5.588348 2.130754 3.501003 4.851943 3.700246 15 H 3.743601 2.798791 2.131010 4.502250 4.754476 16 H 2.480832 3.496474 2.132290 4.006086 4.847303 17 H 4.321916 3.332398 3.868624 3.989965 3.155179 18 H 2.461024 3.867963 3.331950 3.483365 3.852014 19 O 3.008351 3.460935 2.938388 1.456219 2.625719 11 12 13 14 15 11 C 0.000000 12 C 3.027185 0.000000 13 H 1.082086 2.823877 0.000000 14 H 1.081037 4.107372 1.804277 0.000000 15 H 2.818602 1.080710 2.243670 3.856077 0.000000 16 H 4.106903 1.080034 3.859494 5.186760 1.801498 17 H 4.247958 5.110207 5.180006 4.409735 5.740710 18 H 5.094835 4.275546 5.722296 5.742467 5.215719 19 O 4.382000 3.487913 4.788812 5.079852 4.171030 16 17 18 19 16 H 0.000000 17 H 5.763240 0.000000 18 H 4.445764 2.600971 0.000000 19 O 3.731806 5.286958 4.693195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3533841 1.1310633 0.9686426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9502742735 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000853 -0.000051 0.000538 Rot= 1.000000 -0.000180 -0.000050 -0.000081 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) = -0.322576790375E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281365 0.000137524 -0.000080515 2 6 0.000000674 0.000104680 -0.000046893 3 6 0.000202602 0.000219376 -0.000226806 4 6 -0.000220847 0.000208623 -0.000176338 5 1 0.000028867 0.000034086 -0.000022709 6 1 -0.000004523 0.000002442 -0.000000421 7 6 -0.000031235 0.000243482 -0.000216232 8 6 -0.000053330 0.000255448 0.000018927 9 16 0.000570554 0.000104344 0.000414056 10 8 0.000473925 -0.000194633 0.000148031 11 6 -0.000133659 -0.000144441 0.000408370 12 6 -0.000326189 -0.000258362 0.000390156 13 1 -0.000002648 -0.000074650 0.000056316 14 1 -0.000020058 -0.000010766 0.000040919 15 1 -0.000031931 -0.000031201 0.000048512 16 1 -0.000054861 -0.000050655 0.000033590 17 1 -0.000034928 0.000033300 -0.000019781 18 1 -0.000052486 0.000021154 -0.000019683 19 8 -0.000028563 -0.000599749 -0.000749501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749501 RMS 0.000222956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039696051 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30462 NET REACTION COORDINATE UP TO THIS POINT = 5.78467 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119422 -1.258204 1.565560 2 6 0 0.419776 0.166038 1.235736 3 6 0 -0.677504 -1.240923 -0.709693 4 6 0 -0.459992 -1.980808 0.593547 5 1 0 -1.114938 -1.853645 -1.523194 6 1 0 0.879501 0.731194 2.065861 7 6 0 -1.435165 0.052026 -0.418547 8 6 0 -0.801829 0.845047 0.664575 9 16 0 1.601689 0.083817 -0.223617 10 8 0 0.629446 -0.896422 -1.218926 11 6 0 -2.535113 0.394516 -1.089968 12 6 0 -1.224696 2.039082 1.087740 13 1 0 -3.086165 1.307113 -0.904466 14 1 0 -2.962136 -0.203941 -1.882502 15 1 0 -2.081212 2.549326 0.670604 16 1 0 -0.737562 2.603305 1.869237 17 1 0 -0.750005 -3.018370 0.661665 18 1 0 0.373920 -1.628071 2.551268 19 8 0 1.714090 1.435857 -0.752565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492469 0.000000 3 C 2.410843 2.639746 0.000000 4 C 1.342642 2.407354 1.514324 0.000000 5 H 3.379141 3.747822 1.108405 2.219396 0.000000 6 H 2.187630 1.104470 3.743956 3.364061 4.851855 7 C 2.840797 2.488064 1.526609 2.471379 2.225843 8 C 2.466605 1.509834 2.501068 2.847342 3.488167 9 S 2.683150 1.879732 2.680658 3.030011 3.580883 10 O 2.853835 2.682937 1.444340 2.376516 2.012891 11 C 4.102422 3.767290 2.503993 3.575264 2.694218 12 C 3.592639 2.496895 3.780029 4.121712 4.688534 13 H 4.791416 4.263114 3.511705 4.466682 3.776103 14 H 4.743058 4.614935 2.769542 3.943197 2.502553 15 H 4.487875 3.500626 4.271020 4.812111 5.013242 16 H 3.967101 2.771466 4.629533 4.766395 5.613859 17 H 2.161276 3.440698 2.246151 1.079482 2.502672 18 H 1.083140 2.225209 3.448078 2.156967 4.343826 19 O 3.895464 2.690916 3.589807 4.267582 4.406597 6 7 8 9 10 6 H 0.000000 7 C 3.462836 0.000000 8 C 2.191674 1.484301 0.000000 9 S 2.486436 3.043271 2.673062 0.000000 10 O 3.674436 2.408896 2.937488 1.701988 0.000000 11 C 4.661780 1.333413 2.507124 4.237951 3.420173 12 C 2.663632 2.502316 1.335516 3.678475 4.168421 13 H 4.988088 2.130060 2.809552 4.892442 4.331306 14 H 5.587685 2.130804 3.500700 4.864484 3.717436 15 H 3.744085 2.800024 2.131062 4.521298 4.774010 16 H 2.481603 3.497088 2.132326 4.024917 4.863491 17 H 4.322764 3.326204 3.863765 3.992212 3.153121 18 H 2.461172 3.862036 3.325404 3.483959 3.849022 19 O 3.022683 3.456062 2.947405 1.456171 2.614091 11 12 13 14 15 11 C 0.000000 12 C 3.027243 0.000000 13 H 1.082082 2.823071 0.000000 14 H 1.081022 4.107576 1.804223 0.000000 15 H 2.819370 1.080728 2.243629 3.856794 0.000000 16 H 4.106925 1.079993 3.858689 5.186994 1.801397 17 H 4.231148 5.097518 5.159478 4.391733 5.724634 18 H 5.080544 4.259753 5.703472 5.728502 5.197617 19 O 4.387933 3.519527 4.804383 5.082597 4.203516 16 17 18 19 16 H 0.000000 17 H 5.749923 0.000000 18 H 4.427765 2.601296 0.000000 19 O 3.774570 5.283176 4.700960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575531 1.1252515 0.9672714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8840336187 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 A\exo\REDO 1 Site A EXO IRC calc (from redo) pm6 ex3 jjr115.chk" B after Tr= -0.000901 -0.000048 0.000588 Rot= 1.000000 -0.000182 -0.000045 -0.000106 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) = -0.323426604454E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051319 0.000065903 -0.000013483 2 6 0.000001104 0.000054118 -0.000031627 3 6 0.000050236 0.000052325 -0.000035010 4 6 -0.000053324 0.000074696 -0.000035999 5 1 0.000010068 0.000010727 -0.000000052 6 1 0.000000375 0.000004397 -0.000004258 7 6 -0.000092413 0.000110832 -0.000092321 8 6 -0.000095071 0.000226999 0.000066244 9 16 0.000149622 0.000099331 0.000008056 10 8 0.000069063 -0.000059770 0.000046472 11 6 0.000050518 -0.000033448 0.000114156 12 6 -0.000106131 -0.000251365 0.000111167 13 1 0.000023555 -0.000041039 0.000010626 14 1 0.000001497 -0.000000411 0.000011289 15 1 -0.000000462 -0.000034253 0.000021855 16 1 -0.000026365 -0.000043749 -0.000007137 17 1 -0.000006876 0.000019218 -0.000004934 18 1 -0.000012449 0.000014358 -0.000013379 19 8 0.000088372 -0.000268869 -0.000151666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268869 RMS 0.000081548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 15 Maximum DWI gradient std dev = 0.102355729 at pt 149 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30118 NET REACTION COORDINATE UP TO THIS POINT = 6.08585 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001308 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04188 -6.08585 2 -0.04179 -5.78467 3 -0.04161 -5.48005 4 -0.04131 -5.17534 5 -0.04089 -4.87079 6 -0.04034 -4.56647 7 -0.03963 -4.26247 8 -0.03870 -3.95898 9 -0.03744 -3.65569 10 -0.03572 -3.35192 11 -0.03344 -3.04783 12 -0.03052 -2.74379 13 -0.02689 -2.43954 14 -0.02259 -2.13491 15 -0.01782 -1.83003 16 -0.01296 -1.52505 17 -0.00844 -1.22004 18 -0.00468 -0.91501 19 -0.00198 -0.61000 20 -0.00045 -0.30502 21 0.00000 0.00000 22 -0.00036 0.30495 23 -0.00126 0.60987 24 -0.00246 0.91483 25 -0.00381 1.21981 26 -0.00518 1.52481 27 -0.00654 1.82982 28 -0.00784 2.13485 29 -0.00906 2.43989 30 -0.01021 2.74494 31 -0.01127 3.04999 32 -0.01224 3.35504 33 -0.01314 3.66009 34 -0.01396 3.96514 35 -0.01471 4.27019 36 -0.01540 4.57522 37 -0.01602 4.88025 38 -0.01659 5.18528 39 -0.01712 5.49030 40 -0.01759 5.79531 41 -0.01803 6.10033 42 -0.01843 6.40536 43 -0.01880 6.71039 44 -0.01913 7.01542 45 -0.01944 7.32046 46 -0.01972 7.62551 47 -0.01998 7.93055 48 -0.02022 8.23560 49 -0.02044 8.54065 50 -0.02064 8.84570 51 -0.02083 9.15075 52 -0.02100 9.45579 53 -0.02116 9.76083 54 -0.02131 10.06587 55 -0.02144 10.37091 56 -0.02157 10.67595 57 -0.02169 10.98099 58 -0.02180 11.28603 59 -0.02191 11.59107 60 -0.02200 11.89611 61 -0.02209 12.20115 62 -0.02218 12.50619 63 -0.02226 12.81123 64 -0.02233 13.11627 65 -0.02240 13.42131 66 -0.02246 13.72635 67 -0.02252 14.03139 68 -0.02258 14.33643 69 -0.02263 14.64146 70 -0.02268 14.94650 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119422 -1.258204 1.565560 2 6 0 0.419776 0.166038 1.235736 3 6 0 -0.677504 -1.240923 -0.709693 4 6 0 -0.459992 -1.980808 0.593547 5 1 0 -1.114938 -1.853645 -1.523194 6 1 0 0.879501 0.731194 2.065861 7 6 0 -1.435165 0.052026 -0.418547 8 6 0 -0.801829 0.845047 0.664575 9 16 0 1.601689 0.083817 -0.223617 10 8 0 0.629446 -0.896422 -1.218926 11 6 0 -2.535113 0.394516 -1.089968 12 6 0 -1.224696 2.039082 1.087740 13 1 0 -3.086165 1.307113 -0.904466 14 1 0 -2.962136 -0.203941 -1.882502 15 1 0 -2.081212 2.549326 0.670604 16 1 0 -0.737562 2.603305 1.869237 17 1 0 -0.750005 -3.018370 0.661665 18 1 0 0.373920 -1.628071 2.551268 19 8 0 1.714090 1.435857 -0.752565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492469 0.000000 3 C 2.410843 2.639746 0.000000 4 C 1.342642 2.407354 1.514324 0.000000 5 H 3.379141 3.747822 1.108405 2.219396 0.000000 6 H 2.187630 1.104470 3.743956 3.364061 4.851855 7 C 2.840797 2.488064 1.526609 2.471379 2.225843 8 C 2.466605 1.509834 2.501068 2.847342 3.488167 9 S 2.683150 1.879732 2.680658 3.030011 3.580883 10 O 2.853835 2.682937 1.444340 2.376516 2.012891 11 C 4.102422 3.767290 2.503993 3.575264 2.694218 12 C 3.592639 2.496895 3.780029 4.121712 4.688534 13 H 4.791416 4.263114 3.511705 4.466682 3.776103 14 H 4.743058 4.614935 2.769542 3.943197 2.502553 15 H 4.487875 3.500626 4.271020 4.812111 5.013242 16 H 3.967101 2.771466 4.629533 4.766395 5.613859 17 H 2.161276 3.440698 2.246151 1.079482 2.502672 18 H 1.083140 2.225209 3.448078 2.156967 4.343826 19 O 3.895464 2.690916 3.589807 4.267582 4.406597 6 7 8 9 10 6 H 0.000000 7 C 3.462836 0.000000 8 C 2.191674 1.484301 0.000000 9 S 2.486436 3.043271 2.673062 0.000000 10 O 3.674436 2.408896 2.937488 1.701988 0.000000 11 C 4.661780 1.333413 2.507124 4.237951 3.420173 12 C 2.663632 2.502316 1.335516 3.678475 4.168421 13 H 4.988088 2.130060 2.809552 4.892442 4.331306 14 H 5.587685 2.130804 3.500700 4.864484 3.717436 15 H 3.744085 2.800024 2.131062 4.521298 4.774010 16 H 2.481603 3.497088 2.132326 4.024917 4.863491 17 H 4.322764 3.326204 3.863765 3.992212 3.153121 18 H 2.461172 3.862036 3.325404 3.483959 3.849022 19 O 3.022683 3.456062 2.947405 1.456171 2.614091 11 12 13 14 15 11 C 0.000000 12 C 3.027243 0.000000 13 H 1.082082 2.823071 0.000000 14 H 1.081022 4.107576 1.804223 0.000000 15 H 2.819370 1.080728 2.243629 3.856794 0.000000 16 H 4.106925 1.079993 3.858689 5.186994 1.801397 17 H 4.231148 5.097518 5.159478 4.391733 5.724634 18 H 5.080544 4.259753 5.703472 5.728502 5.197617 19 O 4.387933 3.519527 4.804383 5.082597 4.203516 16 17 18 19 16 H 0.000000 17 H 5.749923 0.000000 18 H 4.427765 2.601296 0.000000 19 O 3.774570 5.283176 4.700960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575531 1.1252515 0.9672714 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17310 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78176 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63741 -0.61284 -0.59758 -0.55685 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51898 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03464 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20394 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17310 -1.11249 -1.03866 -1.01193 -0.98365 1 1 C 1S 0.19181 -0.24152 -0.09591 0.42688 -0.11562 2 1PX -0.00756 0.03723 0.01194 -0.01252 0.05850 3 1PY 0.04698 -0.00675 -0.05353 0.00244 0.11345 4 1PZ -0.08152 0.09094 -0.00663 -0.06169 0.06227 5 2 C 1S 0.28141 -0.14101 -0.20695 0.26593 0.20110 6 1PX -0.00673 0.08515 0.08487 0.00797 -0.03491 7 1PY -0.02493 0.07441 -0.04823 -0.12074 0.10119 8 1PZ -0.09775 -0.00042 -0.00627 0.03993 -0.01327 9 3 C 1S 0.22306 -0.33491 0.13691 -0.14064 -0.26821 10 1PX 0.07198 -0.05150 0.18662 0.01752 0.13716 11 1PY 0.06150 -0.03602 -0.01636 -0.10772 0.03671 12 1PZ 0.04765 -0.05245 -0.07968 0.12197 -0.06965 13 4 C 1S 0.17454 -0.27816 0.00420 0.27867 -0.29857 14 1PX 0.02939 -0.02533 0.01368 0.07387 0.02047 15 1PY 0.08734 -0.09990 -0.01641 0.05699 -0.02776 16 1PZ -0.01293 0.02252 -0.06272 0.13590 0.02169 17 5 H 1S 0.05763 -0.11254 0.05398 -0.08253 -0.13250 18 6 H 1S 0.08824 -0.03144 -0.09492 0.10492 0.10554 19 7 C 1S 0.17641 -0.24557 -0.24823 -0.37127 -0.21101 20 1PX 0.07222 -0.04679 0.05382 0.10251 0.08249 21 1PY -0.02127 0.04852 -0.10305 -0.04753 0.11919 22 1PZ 0.03063 -0.01583 -0.06194 0.08777 0.11285 23 8 C 1S 0.20813 -0.17405 -0.39797 -0.10850 0.30669 24 1PX 0.05707 0.00960 0.03557 0.12673 0.03872 25 1PY -0.05953 0.06298 -0.04834 -0.05786 0.13874 26 1PZ -0.01906 0.02161 -0.01530 0.09776 0.10471 27 9 S 1S 0.52364 0.27504 0.07021 0.03551 0.07390 28 1PX -0.14595 0.07306 -0.05912 -0.00695 -0.10339 29 1PY 0.14698 0.26464 -0.11377 -0.00933 -0.13395 30 1PZ -0.05739 -0.10065 -0.10512 0.10326 0.01278 31 1D 0 -0.01492 -0.01653 -0.00268 0.00807 0.01247 32 1D+1 -0.00671 -0.00135 0.01886 -0.01451 0.00629 33 1D-1 -0.02274 -0.03449 0.01375 -0.00208 0.03076 34 1D+2 -0.03472 -0.05255 0.00171 0.00510 0.02155 35 1D-2 0.02228 0.00611 0.01640 -0.00255 0.00421 36 10 O 1S 0.30019 -0.21739 0.60763 -0.26349 0.34154 37 1PX -0.02976 0.13636 -0.06785 0.07482 0.08355 38 1PY 0.07597 0.05543 0.00758 -0.01339 0.05796 39 1PZ 0.12994 -0.07164 0.09981 -0.00237 0.04072 40 11 C 1S 0.04764 -0.10521 -0.19956 -0.38178 -0.23707 41 1PX 0.03543 -0.05377 -0.05805 -0.10348 -0.05517 42 1PY -0.01055 0.02412 -0.00548 0.02695 0.06228 43 1PZ 0.01877 -0.03004 -0.06085 -0.05851 -0.01254 44 12 C 1S 0.06571 -0.06142 -0.30826 -0.13086 0.34949 45 1PX 0.02371 -0.00668 -0.03337 0.02049 0.05712 46 1PY -0.04431 0.04101 0.11314 0.03331 -0.08804 47 1PZ -0.01494 0.01468 0.04231 0.04567 -0.01291 48 13 H 1S 0.01416 -0.03205 -0.08986 -0.14785 -0.06665 49 14 H 1S 0.01486 -0.03807 -0.05941 -0.14490 -0.11211 50 15 H 1S 0.01792 -0.02246 -0.11704 -0.07443 0.11919 51 16 H 1S 0.02311 -0.01703 -0.10989 -0.03152 0.14800 52 17 H 1S 0.04177 -0.08243 0.00555 0.09628 -0.12673 53 18 H 1S 0.04954 -0.06917 -0.03800 0.16714 -0.03781 54 19 O 1S 0.39599 0.50359 -0.05784 -0.05222 -0.24437 55 1PX -0.04681 -0.01210 -0.00384 0.00165 -0.01696 56 1PY -0.21418 -0.20612 -0.00225 0.01266 0.04236 57 1PZ 0.08669 0.08145 -0.02622 0.01242 -0.01896 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78176 -0.71125 1 1 C 1S -0.12278 0.29726 -0.19205 -0.15758 -0.23564 2 1PX -0.08466 -0.05214 -0.09293 0.05511 -0.09960 3 1PY -0.13001 -0.21703 -0.15017 0.02840 -0.02031 4 1PZ -0.05904 -0.00134 -0.15578 -0.04992 -0.15699 5 2 C 1S -0.25259 -0.25439 -0.25930 0.11553 0.14289 6 1PX -0.08586 0.01100 -0.00363 0.21807 -0.12417 7 1PY 0.08724 -0.10478 0.02872 0.07066 0.23461 8 1PZ -0.00020 0.06157 -0.23450 -0.01219 -0.05284 9 3 C 1S 0.29190 -0.27857 -0.07672 0.18796 -0.12187 10 1PX 0.03992 0.07786 -0.09425 -0.04821 0.12512 11 1PY -0.11832 -0.06822 0.01727 -0.18911 -0.20845 12 1PZ 0.01649 0.03652 0.23014 -0.01687 0.08413 13 4 C 1S 0.24429 0.25830 0.20503 0.09708 0.25347 14 1PX -0.04886 0.08509 -0.04251 -0.04658 -0.06383 15 1PY -0.02928 -0.05345 -0.03454 -0.07017 -0.16352 16 1PZ -0.11690 0.22116 -0.02378 -0.17787 -0.08643 17 5 H 1S 0.14463 -0.12888 -0.11377 0.16720 -0.05045 18 6 H 1S -0.10405 -0.11230 -0.21293 0.12256 0.08040 19 7 C 1S -0.13216 -0.09613 0.13743 -0.23198 -0.18931 20 1PX 0.14949 -0.19929 0.08672 -0.12406 -0.06405 21 1PY -0.07408 0.14206 0.03917 -0.11989 0.14890 22 1PZ 0.08707 -0.04980 0.13369 -0.17893 0.08560 23 8 C 1S 0.13953 -0.08590 0.09968 -0.23476 0.21488 24 1PX -0.07726 -0.15229 -0.08660 0.08629 0.15147 25 1PY 0.17372 0.18300 -0.04877 0.18629 -0.04742 26 1PZ 0.05919 0.02534 -0.15205 0.14709 0.08735 27 9 S 1S -0.21733 -0.00731 0.33795 0.32133 -0.14078 28 1PX 0.09796 0.03790 -0.07823 -0.03387 -0.01793 29 1PY 0.12318 -0.05639 -0.13384 -0.03900 0.03156 30 1PZ -0.06540 -0.14834 -0.07662 0.14290 0.01895 31 1D 0 -0.01979 -0.00396 0.00232 0.01195 -0.00226 32 1D+1 0.00133 0.02278 0.01971 -0.01373 -0.00833 33 1D-1 -0.02454 0.00554 0.02791 0.00941 0.00908 34 1D+2 -0.02000 -0.01600 0.01249 0.00900 -0.00123 35 1D-2 -0.00583 0.01435 0.01091 -0.00325 -0.00774 36 10 O 1S -0.03295 0.24655 -0.16075 -0.17593 0.11019 37 1PX -0.18138 0.17118 0.27497 0.00609 0.03988 38 1PY -0.12199 0.03557 0.18556 -0.02292 -0.10578 39 1PZ -0.03169 -0.01273 0.13985 0.08208 -0.03408 40 11 C 1S -0.34432 0.26683 -0.15438 0.18248 0.19668 41 1PX -0.02461 -0.04861 0.06276 -0.11465 -0.18062 42 1PY 0.00829 0.05493 0.01108 -0.02234 0.10049 43 1PZ -0.01126 0.00303 0.07172 -0.10790 -0.06536 44 12 C 1S 0.35691 0.25825 -0.04414 0.22978 -0.22850 45 1PX 0.01480 -0.05393 -0.02755 0.00434 0.12366 46 1PY -0.03122 0.03607 -0.03865 0.14156 -0.20392 47 1PZ -0.00479 -0.01186 -0.06235 0.08152 -0.03249 48 13 H 1S -0.14335 0.16642 -0.07915 0.10404 0.18410 49 14 H 1S -0.15035 0.11527 -0.12061 0.16475 0.13536 50 15 H 1S 0.14635 0.15923 -0.01000 0.13136 -0.21014 51 16 H 1S 0.15721 0.11118 -0.06635 0.18521 -0.15602 52 17 H 1S 0.13019 0.14227 0.11795 0.08611 0.22392 53 18 H 1S -0.07067 0.16940 -0.15579 -0.09619 -0.21027 54 19 O 1S 0.26460 0.07052 -0.32553 -0.28459 0.10183 55 1PX 0.01837 0.01456 -0.03381 -0.01685 -0.00610 56 1PY 0.00585 -0.01734 -0.10575 -0.08465 0.07542 57 1PZ -0.00461 -0.03637 0.00231 0.07507 -0.00580 11 12 13 14 15 O O O O O Eigenvalues -- -0.64582 -0.63741 -0.61284 -0.59758 -0.55685 1 1 C 1S -0.00905 -0.06905 -0.12735 -0.07232 -0.03176 2 1PX -0.01892 -0.10326 0.08441 -0.11434 0.07386 3 1PY 0.14580 0.15046 0.13639 -0.25539 -0.03197 4 1PZ -0.29467 -0.09475 -0.10432 -0.16181 0.32135 5 2 C 1S -0.03928 0.09301 0.18188 0.02274 0.02710 6 1PX -0.06247 -0.18002 0.26704 0.05878 0.00925 7 1PY -0.22525 0.01334 -0.04425 0.23451 0.07107 8 1PZ -0.17718 0.11309 0.13351 -0.18778 -0.01231 9 3 C 1S -0.00311 -0.00700 -0.10554 -0.15528 0.04805 10 1PX 0.23277 -0.25242 0.08749 0.12643 -0.04895 11 1PY 0.05705 0.07965 -0.08436 0.33816 0.12659 12 1PZ 0.18524 0.22093 0.13645 -0.06094 0.01085 13 4 C 1S -0.07353 0.04210 0.12471 0.08090 -0.01294 14 1PX 0.13839 -0.11901 -0.03873 0.09733 -0.15809 15 1PY 0.35323 0.09850 -0.13212 -0.08753 -0.28920 16 1PZ -0.08221 -0.05366 -0.14454 0.29872 -0.04587 17 5 H 1S -0.17245 -0.06862 -0.11847 -0.20890 -0.01401 18 6 H 1S -0.19356 0.05858 0.21349 0.02083 0.03605 19 7 C 1S -0.13294 0.04536 0.16885 0.09428 -0.01327 20 1PX 0.08947 -0.02584 -0.15062 0.05411 0.31131 21 1PY 0.03754 -0.26681 0.16645 -0.05259 -0.02579 22 1PZ 0.09698 -0.07272 0.03888 -0.18261 0.14093 23 8 C 1S -0.06086 -0.09492 -0.17937 -0.07958 -0.00306 24 1PX -0.01743 0.13484 -0.11973 0.22252 0.05440 25 1PY -0.07635 -0.08515 -0.08143 -0.02466 -0.18642 26 1PZ -0.05729 0.17526 -0.15278 -0.02349 -0.18158 27 9 S 1S -0.06510 -0.17146 -0.07351 -0.07257 -0.07172 28 1PX -0.06541 -0.05910 -0.00654 -0.11538 -0.18229 29 1PY -0.02917 -0.14406 -0.03638 0.13700 -0.01971 30 1PZ 0.07411 -0.24891 0.15859 0.18548 -0.05137 31 1D 0 -0.01325 0.01494 0.01493 -0.00437 0.01246 32 1D+1 -0.01117 0.03482 -0.01619 -0.01396 0.02207 33 1D-1 -0.01109 0.03042 0.01522 0.00454 0.01610 34 1D+2 0.00887 0.00666 0.00122 0.01670 0.02565 35 1D-2 0.01012 0.01740 0.00363 -0.02419 -0.01416 36 10 O 1S -0.12988 0.08882 0.09062 -0.00582 -0.06460 37 1PX -0.14226 0.37260 0.06253 -0.29477 -0.05034 38 1PY -0.05802 0.22056 -0.13034 0.07173 0.24007 39 1PZ 0.20803 0.00044 0.01011 -0.02822 0.07400 40 11 C 1S 0.10177 0.00687 -0.07303 0.00689 0.00781 41 1PX -0.21896 0.00978 0.23710 0.13465 -0.27340 42 1PY 0.15144 -0.19221 0.08880 -0.11978 0.20904 43 1PZ -0.07774 -0.06638 0.28256 -0.06612 -0.13174 44 12 C 1S 0.06503 0.07400 0.03142 0.03945 0.00610 45 1PX -0.11506 0.06370 -0.19439 0.12084 -0.17355 46 1PY 0.13291 0.14340 0.21190 0.19790 0.22894 47 1PZ -0.00892 0.19928 -0.02802 0.13748 -0.05586 48 13 H 1S 0.19881 -0.10910 -0.03198 -0.11818 0.21821 49 14 H 1S 0.08719 0.09501 -0.26888 0.03715 0.07061 50 15 H 1S 0.13848 -0.00257 0.18868 -0.01807 0.19624 51 16 H 1S 0.03663 0.19338 0.02675 0.18969 0.00922 52 17 H 1S -0.28088 -0.02012 0.15038 0.08985 0.21574 53 18 H 1S -0.21428 -0.13994 -0.14543 -0.10116 0.21358 54 19 O 1S 0.12268 0.19859 0.15860 -0.01195 0.06452 55 1PX -0.01085 -0.00547 0.03010 -0.08788 -0.14172 56 1PY 0.09811 0.12909 0.17690 0.07549 0.10738 57 1PZ -0.01711 -0.19892 0.01469 0.12495 -0.08954 16 17 18 19 20 O O O O O Eigenvalues -- -0.54788 -0.52791 -0.51898 -0.50475 -0.49408 1 1 C 1S 0.00306 -0.03633 0.04637 0.00667 -0.00167 2 1PX 0.17392 -0.02729 0.06965 -0.14864 0.05763 3 1PY -0.11594 -0.06749 -0.00825 -0.12058 0.31231 4 1PZ 0.10135 0.18268 0.12678 -0.19315 -0.07602 5 2 C 1S -0.05957 -0.07827 -0.04057 0.03646 0.06801 6 1PX 0.23382 0.00912 -0.20024 0.10035 -0.18599 7 1PY 0.03185 0.19774 -0.04788 0.17377 -0.28333 8 1PZ -0.01116 0.33562 -0.22856 0.13560 0.08963 9 3 C 1S 0.04641 0.04778 0.02682 0.09531 -0.06761 10 1PX 0.08515 0.22830 0.04302 -0.13769 0.19614 11 1PY 0.03987 0.16429 -0.20451 0.02512 0.05647 12 1PZ 0.10459 0.31801 -0.11157 -0.12849 -0.09516 13 4 C 1S -0.02025 0.03816 -0.06616 0.02135 0.03846 14 1PX 0.09295 -0.04157 0.02876 0.06818 -0.03291 15 1PY -0.01899 0.10535 -0.06227 0.21017 -0.25881 16 1PZ -0.10889 -0.14948 -0.07830 0.17737 -0.04192 17 5 H 1S -0.07078 -0.29052 0.14120 0.14472 -0.06668 18 6 H 1S 0.04088 0.22090 -0.21405 0.18339 -0.08720 19 7 C 1S -0.01989 0.06240 0.00191 -0.06018 -0.05144 20 1PX -0.03260 0.01348 -0.14930 -0.01691 -0.09107 21 1PY -0.01678 -0.04519 0.16950 -0.00971 0.09591 22 1PZ -0.13670 0.04665 -0.03883 -0.11721 -0.16401 23 8 C 1S 0.01939 -0.04844 0.00489 -0.07670 -0.01601 24 1PX -0.06112 -0.05380 0.19226 0.02777 -0.02899 25 1PY 0.31181 0.00145 -0.11449 0.16356 0.04680 26 1PZ 0.00921 0.08166 0.03375 0.04317 0.10182 27 9 S 1S -0.01194 -0.00813 0.01774 -0.06929 -0.06559 28 1PX -0.21370 0.17829 -0.13111 -0.16948 -0.10137 29 1PY -0.20274 0.06870 -0.07328 0.02575 0.05358 30 1PZ 0.08448 -0.15476 -0.03602 -0.15567 -0.23890 31 1D 0 0.01045 -0.03101 -0.00578 0.03406 0.00719 32 1D+1 0.02380 0.02141 0.00093 0.02813 0.00939 33 1D-1 0.04957 -0.02207 0.00047 -0.00801 -0.08266 34 1D+2 0.03238 -0.03068 0.01020 0.01621 0.00579 35 1D-2 0.00542 0.04052 -0.01538 -0.03691 -0.00427 36 10 O 1S -0.14413 -0.05898 -0.08586 -0.04455 -0.14253 37 1PX 0.01745 -0.15121 0.02893 -0.03624 -0.30521 38 1PY 0.08927 -0.00112 -0.06480 0.30915 0.20669 39 1PZ 0.40192 0.24628 0.14341 -0.09881 0.12800 40 11 C 1S 0.00248 0.03480 0.03016 -0.01470 0.01290 41 1PX 0.08751 -0.03536 0.13730 0.01316 0.16789 42 1PY -0.12075 0.13700 0.22348 0.35618 -0.09618 43 1PZ -0.06578 0.10778 0.25558 0.20433 -0.03203 44 12 C 1S -0.00493 -0.02723 -0.01554 -0.02688 0.01810 45 1PX 0.14489 0.14677 0.27997 -0.03024 -0.07566 46 1PY -0.26578 -0.03023 0.15685 -0.08135 -0.08114 47 1PZ -0.12795 0.18206 0.31225 -0.13660 -0.05507 48 13 H 1S -0.11268 0.11862 0.11561 0.23734 -0.11987 49 14 H 1S 0.05335 -0.09005 -0.24580 -0.26634 0.01131 50 15 H 1S -0.14412 -0.14991 -0.18648 0.02801 0.03576 51 16 H 1S -0.11963 0.11963 0.29685 -0.12508 -0.08092 52 17 H 1S -0.02167 -0.05349 -0.00186 -0.14633 0.22112 53 18 H 1S 0.12854 0.11954 0.12803 -0.12822 -0.12998 54 19 O 1S 0.24891 -0.13514 0.05069 -0.01628 -0.08746 55 1PX -0.11865 0.15154 -0.13152 -0.23315 -0.14100 56 1PY 0.36633 -0.26585 0.06700 -0.03537 -0.28194 57 1PZ -0.11680 0.01695 -0.09112 -0.16879 -0.25091 21 22 23 24 25 O O O O O Eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 1 1 C 1S -0.01503 0.02123 -0.00831 -0.03375 0.02405 2 1PX 0.05490 0.05780 -0.16964 -0.09169 -0.24609 3 1PY 0.07692 0.22348 0.04195 -0.07805 0.13194 4 1PZ -0.17071 0.01234 0.15021 -0.06460 -0.02443 5 2 C 1S 0.01682 -0.06253 0.02041 -0.03666 -0.06750 6 1PX 0.09272 0.13346 -0.26737 0.06822 -0.11565 7 1PY -0.17107 -0.31033 0.04682 0.03764 -0.03973 8 1PZ 0.03436 -0.01274 -0.13881 0.12069 0.29838 9 3 C 1S 0.01609 -0.00690 0.02121 -0.02360 0.00030 10 1PX -0.07181 -0.11269 -0.01123 0.02987 0.00789 11 1PY 0.19054 0.11701 0.12004 -0.01938 -0.11988 12 1PZ -0.20196 0.15150 0.02265 -0.20081 -0.15373 13 4 C 1S -0.00818 0.03456 -0.02889 -0.04605 -0.00067 14 1PX 0.05129 -0.17198 -0.19103 0.03741 -0.12470 15 1PY -0.19498 -0.04103 -0.03828 -0.05375 0.04836 16 1PZ 0.16836 -0.10023 0.06502 0.20567 0.13024 17 5 H 1S 0.06703 -0.11540 -0.06243 0.11539 0.16322 18 6 H 1S -0.00360 -0.11857 -0.14647 0.09455 0.09523 19 7 C 1S 0.03434 0.01431 -0.07775 0.01857 -0.01231 20 1PX 0.17686 0.01608 -0.21871 -0.18693 0.14921 21 1PY -0.03274 -0.13748 -0.23397 -0.09449 0.28710 22 1PZ -0.01662 0.05751 -0.12119 0.38547 -0.09698 23 8 C 1S 0.00658 -0.05051 -0.02881 0.01448 0.00495 24 1PX -0.09626 -0.17994 0.11731 -0.35891 -0.05398 25 1PY 0.04274 0.16378 -0.00802 -0.25539 -0.01856 26 1PZ -0.00241 0.03947 0.34911 0.19317 -0.14424 27 9 S 1S 0.16155 -0.06899 0.06166 0.07429 -0.03826 28 1PX 0.26151 -0.12889 0.05075 -0.09601 -0.01026 29 1PY -0.21475 0.17573 -0.02523 -0.05560 -0.00009 30 1PZ 0.04506 0.16662 0.12032 0.02710 -0.06541 31 1D 0 0.03012 -0.01204 -0.05055 -0.00381 -0.10124 32 1D+1 -0.02307 0.02026 0.01615 0.02857 0.09033 33 1D-1 0.01311 0.01782 0.06825 0.00608 0.10208 34 1D+2 0.06738 -0.02834 0.00618 -0.00213 -0.07113 35 1D-2 0.07409 -0.03658 0.05369 -0.02962 0.05687 36 10 O 1S -0.04273 0.12051 0.00207 -0.06576 -0.04857 37 1PX -0.06323 -0.04648 -0.06490 -0.10735 0.08857 38 1PY 0.13225 0.18511 0.07726 -0.00492 0.11880 39 1PZ 0.01330 -0.29485 0.18333 0.18803 0.33386 40 11 C 1S -0.01710 -0.00175 0.01555 -0.01438 -0.00888 41 1PX -0.08090 -0.11689 0.02887 -0.23126 0.14866 42 1PY 0.20416 0.09770 0.05503 -0.21044 0.07599 43 1PZ -0.02260 0.07614 0.23852 0.16489 -0.22410 44 12 C 1S 0.01125 0.03320 0.00644 -0.01024 -0.01904 45 1PX 0.15417 0.21413 -0.26508 -0.17483 0.05985 46 1PY -0.08414 -0.18141 -0.10757 -0.12319 0.07197 47 1PZ 0.12307 0.12339 -0.10778 0.31995 0.01359 48 13 H 1S 0.14517 0.10935 0.08057 -0.03939 -0.05368 49 14 H 1S -0.05654 -0.05467 -0.17162 0.06937 0.05768 50 15 H 1S -0.14699 -0.21142 0.17165 -0.04637 -0.03246 51 16 H 1S 0.09347 0.08527 -0.20527 0.07105 0.05747 52 17 H 1S 0.14357 0.08599 0.05760 0.01628 -0.00248 53 18 H 1S -0.14979 -0.02940 0.06455 -0.07234 -0.10009 54 19 O 1S 0.11069 -0.04442 0.03315 0.02719 -0.01187 55 1PX 0.53616 -0.25216 0.22065 -0.22263 -0.02059 56 1PY 0.14787 0.07223 0.18396 0.07672 0.12970 57 1PZ -0.17083 0.36293 0.28447 -0.02364 0.51102 26 27 28 29 30 O O O O V Eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 -0.00907 1 1 C 1S 0.00351 0.00333 -0.02772 0.00862 -0.00757 2 1PX 0.07759 0.49655 0.01816 0.05298 0.27923 3 1PY -0.08171 -0.13563 -0.06927 0.04230 -0.11503 4 1PZ 0.03066 -0.21025 0.04277 -0.03320 -0.10922 5 2 C 1S 0.00150 0.00404 -0.02959 -0.10629 0.00980 6 1PX 0.02521 -0.12707 -0.04314 -0.27581 0.02793 7 1PY 0.08208 0.02623 0.06314 0.01877 -0.00845 8 1PZ -0.06275 0.06883 -0.00607 0.27620 -0.04217 9 3 C 1S -0.00561 0.02454 0.01505 0.01601 -0.05554 10 1PX 0.08046 -0.07804 0.04173 0.11180 -0.21105 11 1PY -0.23870 0.05711 -0.00270 0.05282 -0.05652 12 1PZ 0.05105 -0.03240 0.08058 -0.00540 0.07145 13 4 C 1S 0.05622 -0.02027 0.04229 0.02378 -0.02124 14 1PX 0.06313 0.54381 0.02817 0.14388 -0.23032 15 1PY 0.13230 -0.20289 0.05629 -0.03827 0.05803 16 1PZ -0.20446 -0.13902 -0.11927 -0.07788 0.10840 17 5 H 1S 0.05619 0.03756 -0.06347 -0.06298 0.05112 18 6 H 1S 0.00866 0.01139 -0.00967 0.02789 -0.02891 19 7 C 1S -0.08065 0.03804 0.00111 0.00889 -0.03509 20 1PX -0.17440 0.04801 0.19675 -0.04414 -0.17223 21 1PY 0.20372 -0.11735 0.16739 -0.04559 -0.06936 22 1PZ 0.13115 -0.03322 -0.25879 0.05088 0.18186 23 8 C 1S 0.03651 0.03166 0.00711 0.02982 0.06158 24 1PX -0.01714 0.03616 -0.18871 0.14634 -0.03196 25 1PY -0.08908 -0.07966 -0.19012 0.02539 -0.11676 26 1PZ -0.04460 0.12141 0.28660 -0.06517 0.13675 27 9 S 1S -0.01285 -0.17415 0.16321 0.35076 -0.10793 28 1PX -0.02323 -0.02519 0.08540 0.38227 0.37478 29 1PY 0.06187 0.07269 -0.06877 -0.22014 -0.04063 30 1PZ -0.00675 -0.11851 0.07462 -0.04177 0.30569 31 1D 0 0.02653 -0.06677 0.02881 -0.02269 -0.01686 32 1D+1 0.01731 0.03514 0.00900 0.09439 0.07375 33 1D-1 0.04580 0.03773 0.00313 0.03998 -0.06858 34 1D+2 0.07504 -0.08097 0.03738 0.04812 -0.03629 35 1D-2 0.05543 0.05377 -0.08137 -0.16323 0.00150 36 10 O 1S -0.00402 0.00325 -0.00169 -0.05062 0.14407 37 1PX -0.23693 0.17649 -0.00765 -0.13981 -0.09544 38 1PY 0.65032 0.06058 -0.01130 0.02735 0.18848 39 1PZ -0.21064 0.08800 -0.24103 -0.21804 0.26092 40 11 C 1S 0.02189 -0.00909 0.00634 0.00856 -0.00224 41 1PX 0.02104 -0.02724 0.28859 -0.07783 0.20413 42 1PY -0.16132 0.04859 0.22867 -0.08115 0.17194 43 1PZ 0.04047 0.02285 -0.32447 0.10881 -0.23799 44 12 C 1S -0.02032 -0.00629 -0.00425 -0.01660 -0.01211 45 1PX -0.02405 -0.10277 -0.31597 0.12979 0.13256 46 1PY 0.05927 -0.02983 -0.21250 0.14690 0.12050 47 1PZ 0.04754 0.03982 0.33922 -0.18996 -0.15546 48 13 H 1S -0.11482 0.05269 -0.00270 -0.00242 -0.00662 49 14 H 1S 0.06408 -0.03560 -0.00028 -0.00061 0.00432 50 15 H 1S 0.00505 0.04730 0.01574 0.03053 0.01729 51 16 H 1S 0.03583 -0.03379 -0.01163 -0.01270 -0.00140 52 17 H 1S -0.10641 0.02402 -0.03923 0.01196 -0.01230 53 18 H 1S 0.07579 -0.02798 0.05015 -0.03017 -0.00023 54 19 O 1S -0.00196 -0.03627 0.02111 0.02084 0.04712 55 1PX 0.31971 0.01649 -0.15349 -0.34696 -0.20063 56 1PY 0.12004 -0.08073 0.13780 0.30559 -0.18635 57 1PZ 0.06805 0.33902 -0.07369 0.04211 -0.07584 31 32 33 34 35 V V V V V Eigenvalues -- -0.00155 0.01774 0.03464 0.04152 0.06344 1 1 C 1S 0.02783 0.01345 0.03504 0.06061 -0.02906 2 1PX 0.23212 -0.32532 0.39650 -0.06240 0.02173 3 1PY -0.02710 0.11253 -0.08108 0.12212 -0.06022 4 1PZ -0.09441 0.11542 -0.15486 0.01413 -0.01223 5 2 C 1S 0.08128 -0.04771 -0.17334 0.08034 0.08417 6 1PX 0.16086 -0.08476 -0.26418 0.14170 0.11682 7 1PY 0.01035 -0.00007 0.01905 0.01881 -0.03100 8 1PZ -0.17650 0.06862 0.30743 -0.17337 -0.13306 9 3 C 1S 0.01417 -0.04724 -0.05288 0.00403 0.03698 10 1PX 0.02232 -0.13192 -0.13943 -0.00577 0.09945 11 1PY 0.02819 -0.04503 -0.03397 -0.03930 0.06200 12 1PZ -0.02302 0.03883 0.04232 0.03296 -0.05739 13 4 C 1S 0.01858 0.01222 0.01364 -0.03439 0.02685 14 1PX -0.30036 0.35023 -0.29793 0.11179 -0.07136 15 1PY 0.10421 -0.09627 0.09952 -0.05494 0.03906 16 1PZ 0.07392 -0.14186 0.10122 0.02857 -0.03132 17 5 H 1S 0.01592 0.05492 -0.00167 0.01903 0.02117 18 6 H 1S 0.00388 -0.04225 -0.01355 -0.01851 -0.01347 19 7 C 1S -0.03653 0.01932 -0.00804 0.01889 -0.01415 20 1PX 0.12818 0.14011 0.08206 -0.11636 0.23964 21 1PY 0.17852 0.08034 0.09789 -0.13923 0.21894 22 1PZ -0.17061 -0.15977 -0.10122 0.14626 -0.28952 23 8 C 1S 0.03597 -0.00673 0.01975 -0.02205 0.00536 24 1PX 0.23920 0.06139 0.07289 0.05480 -0.31760 25 1PY 0.11492 0.07008 0.03939 0.06900 -0.25475 26 1PZ -0.19858 -0.11384 -0.05026 -0.11133 0.38442 27 9 S 1S -0.12060 -0.05708 0.16972 0.02869 -0.03864 28 1PX 0.35990 0.20380 -0.24204 0.29846 0.16151 29 1PY -0.16985 0.16756 0.38384 0.52747 0.20207 30 1PZ -0.16823 0.51048 0.17689 -0.31833 -0.08181 31 1D 0 -0.03815 0.02614 0.03120 0.08832 0.06696 32 1D+1 -0.00868 0.12204 0.08355 -0.00220 -0.00602 33 1D-1 -0.00935 -0.01801 0.06994 0.23043 0.10026 34 1D+2 -0.03550 0.00487 0.11759 0.26039 0.07902 35 1D-2 -0.04248 0.03775 0.03489 -0.03404 0.01537 36 10 O 1S 0.00013 0.13068 0.05975 0.04839 -0.00676 37 1PX 0.00579 0.09861 -0.04482 0.02920 0.14875 38 1PY 0.06879 0.18359 -0.11365 -0.01632 0.02828 39 1PZ 0.07332 0.18342 0.06587 0.17762 0.04997 40 11 C 1S 0.01200 -0.00954 -0.00275 -0.00507 0.00784 41 1PX -0.18752 -0.14544 -0.08855 0.11063 -0.17786 42 1PY -0.17658 -0.11023 -0.07101 0.09901 -0.15950 43 1PZ 0.24759 0.15587 0.09967 -0.13899 0.22484 44 12 C 1S 0.00251 0.00019 -0.02106 0.01346 0.00010 45 1PX -0.25338 -0.09645 -0.06492 -0.06582 0.25238 46 1PY -0.18809 -0.07027 -0.01460 -0.06989 0.18466 47 1PZ 0.29139 0.11269 0.07134 0.07797 -0.28999 48 13 H 1S -0.01231 0.00849 -0.00317 0.00758 -0.00538 49 14 H 1S 0.00129 -0.00499 0.00071 -0.00131 -0.00091 50 15 H 1S 0.00682 -0.00603 0.00887 -0.00936 0.00395 51 16 H 1S -0.00517 0.00220 -0.00481 0.00321 0.00404 52 17 H 1S 0.00565 -0.01219 -0.00928 0.01992 -0.00396 53 18 H 1S 0.01468 -0.00976 -0.04173 -0.01124 0.03212 54 19 O 1S 0.03313 0.01325 -0.09190 -0.15944 -0.04917 55 1PX -0.15442 -0.09838 0.12273 -0.07360 -0.06418 56 1PY -0.07175 -0.13496 0.17080 0.30575 0.07489 57 1PZ 0.11829 -0.20483 -0.20317 -0.08927 -0.02752 36 37 38 39 40 V V V V V Eigenvalues -- 0.11392 0.11639 0.12711 0.13555 0.13611 1 1 C 1S 0.12807 0.00873 -0.11321 -0.05326 0.16412 2 1PX 0.07186 0.08776 -0.02417 -0.12731 0.07277 3 1PY 0.27741 0.08051 -0.17353 -0.10336 0.35995 4 1PZ -0.10066 0.01274 0.11318 0.00959 0.02724 5 2 C 1S 0.01551 -0.09312 0.16650 -0.10849 -0.15836 6 1PX -0.21795 0.06469 -0.11155 0.29408 0.19321 7 1PY 0.41905 0.03926 -0.16965 -0.24256 0.31915 8 1PZ -0.19560 0.08310 0.00919 0.18318 0.01188 9 3 C 1S 0.03860 0.23231 0.40995 -0.07935 -0.09646 10 1PX -0.18236 0.55274 -0.15929 -0.27782 -0.08585 11 1PY 0.40262 0.21648 0.14323 0.36275 -0.19782 12 1PZ -0.15322 -0.11652 0.42570 -0.20181 0.18175 13 4 C 1S 0.08417 -0.01377 -0.18232 0.15592 -0.04053 14 1PX 0.00343 -0.08222 0.12562 0.02268 0.09764 15 1PY 0.12633 0.06109 -0.17705 0.10090 -0.00268 16 1PZ -0.19317 0.10555 0.32502 -0.32086 0.16125 17 5 H 1S 0.00847 0.11834 0.01472 0.00426 0.08923 18 6 H 1S 0.01447 -0.08925 -0.00409 -0.07137 -0.18512 19 7 C 1S -0.10711 0.01168 -0.16746 -0.08099 0.26029 20 1PX -0.19401 -0.04188 -0.09663 -0.08930 0.26890 21 1PY 0.24702 0.02153 0.40470 0.25456 0.14770 22 1PZ 0.07344 0.23080 0.11623 0.16777 0.19114 23 8 C 1S -0.15737 -0.01654 -0.08507 0.15897 -0.15005 24 1PX -0.29609 0.18017 -0.00641 0.36150 0.17278 25 1PY 0.17680 0.06169 0.11547 -0.07095 0.12329 26 1PZ -0.08953 0.09445 0.04723 0.21530 0.36458 27 9 S 1S -0.00349 -0.05713 0.00871 0.02115 0.01505 28 1PX 0.00569 0.01819 0.00704 -0.03275 -0.04178 29 1PY -0.02469 0.09601 0.00703 0.03634 -0.07242 30 1PZ 0.02261 0.21421 -0.02836 -0.06526 -0.05084 31 1D 0 -0.04439 0.07919 0.01062 0.02616 -0.01372 32 1D+1 -0.01581 0.14666 -0.05029 -0.03256 -0.04517 33 1D-1 0.02644 0.10620 -0.03019 -0.00818 -0.04353 34 1D+2 -0.02205 -0.07456 0.02960 0.00762 -0.01434 35 1D-2 -0.02379 0.09235 -0.02465 0.01641 -0.06894 36 10 O 1S 0.00125 -0.11375 0.02590 0.01768 0.03226 37 1PX 0.03366 0.44176 -0.00238 -0.05311 -0.15742 38 1PY -0.05396 0.12875 -0.03015 -0.09565 -0.01856 39 1PZ 0.02020 -0.14503 -0.04732 0.05965 0.01941 40 11 C 1S -0.05273 0.04220 0.03140 0.01019 -0.00844 41 1PX -0.06969 0.10678 -0.00575 0.02289 0.01613 42 1PY 0.06474 0.03995 0.03400 0.04058 -0.00563 43 1PZ -0.04249 -0.01397 0.06342 0.01758 0.07636 44 12 C 1S -0.04394 -0.00508 -0.01551 -0.02945 -0.00307 45 1PX -0.04134 -0.01188 -0.02375 0.02314 0.06251 46 1PY 0.08443 -0.00206 0.03917 0.02038 0.05612 47 1PZ -0.00628 0.04605 0.01695 0.05972 0.02455 48 13 H 1S -0.08609 -0.03131 -0.13563 -0.07262 -0.00411 49 14 H 1S 0.04482 0.04536 0.08692 0.05956 0.10552 50 15 H 1S -0.09136 0.04020 -0.02557 0.11671 0.07819 51 16 H 1S 0.03799 -0.05053 -0.01197 -0.07885 -0.13325 52 17 H 1S 0.12585 0.08433 -0.00609 -0.00766 0.06898 53 18 H 1S 0.10890 -0.02293 -0.09846 0.04343 -0.07358 54 19 O 1S 0.00712 0.00609 -0.00447 -0.01728 0.00855 55 1PX 0.00236 -0.01283 -0.00171 0.00792 0.02511 56 1PY -0.01864 -0.05763 0.01505 0.04241 -0.00006 57 1PZ -0.01376 -0.07928 0.01834 0.00617 0.02673 41 42 43 44 45 V V V V V Eigenvalues -- 0.14838 0.18335 0.18890 0.20156 0.20272 1 1 C 1S 0.11858 -0.40212 0.05792 -0.38204 0.07513 2 1PX 0.06973 0.15151 -0.08676 0.00879 -0.06561 3 1PY 0.31299 0.12920 0.04651 0.19912 -0.08232 4 1PZ 0.07774 0.26267 -0.22802 -0.14278 -0.11753 5 2 C 1S -0.26876 0.11098 -0.34017 -0.00768 0.14241 6 1PX 0.28969 -0.03985 -0.06946 -0.02493 0.02545 7 1PY 0.17087 -0.05882 -0.12593 -0.05442 0.08431 8 1PZ 0.07139 0.06387 -0.23833 -0.01421 0.13774 9 3 C 1S 0.18941 -0.29243 -0.11714 0.14638 -0.06789 10 1PX -0.07930 0.07807 0.04480 -0.13426 0.01896 11 1PY 0.03683 0.18934 0.10920 -0.15903 0.08619 12 1PZ 0.12409 0.17119 0.22019 -0.15478 0.04341 13 4 C 1S -0.03744 0.31080 -0.24274 0.09699 -0.02852 14 1PX 0.11219 0.16437 -0.01544 0.11675 -0.07710 15 1PY 0.02430 0.28465 -0.01368 0.12044 -0.13870 16 1PZ 0.18933 0.21041 -0.07995 0.20402 -0.11291 17 5 H 1S -0.08735 0.47679 0.29817 -0.31872 0.11915 18 6 H 1S -0.05963 -0.09790 0.52347 0.03966 -0.23341 19 7 C 1S -0.33800 -0.03051 -0.16502 -0.12763 -0.29879 20 1PX -0.17956 -0.01637 0.12665 0.17233 0.26963 21 1PY -0.06716 -0.05668 -0.01995 -0.02570 -0.14052 22 1PZ -0.25328 -0.05318 0.06942 0.11508 0.14293 23 8 C 1S 0.41378 -0.02650 -0.04263 0.00278 0.19235 24 1PX -0.01132 -0.03293 0.07181 -0.00711 -0.15902 25 1PY -0.29929 -0.04546 -0.10138 0.05269 0.23136 26 1PZ -0.13024 -0.07576 0.01594 0.01149 0.00021 27 9 S 1S 0.00416 0.00435 0.00028 0.02080 -0.00631 28 1PX -0.04391 -0.00285 -0.02033 0.02498 -0.00060 29 1PY -0.02170 0.00045 0.01468 -0.00223 0.00096 30 1PZ -0.00047 -0.02154 0.01078 -0.00352 -0.00751 31 1D 0 0.02162 0.00589 -0.09430 -0.05558 0.15463 32 1D+1 0.01752 -0.07833 0.03080 -0.02427 -0.09281 33 1D-1 0.00182 -0.08550 -0.07970 0.12752 -0.11161 34 1D+2 -0.04373 0.06404 0.07777 -0.09542 0.04845 35 1D-2 -0.03011 -0.06901 -0.05108 0.37318 -0.16375 36 10 O 1S 0.00312 0.00698 0.00654 0.00218 0.00524 37 1PX -0.00523 -0.03491 -0.01313 -0.04153 0.02030 38 1PY -0.01758 -0.02196 -0.02009 -0.01055 0.00524 39 1PZ -0.02548 0.01774 -0.02018 -0.03280 0.03861 40 11 C 1S 0.06949 -0.00989 0.09770 0.08901 0.16816 41 1PX 0.01266 0.00469 0.17425 0.19001 0.36019 42 1PY -0.05577 -0.02091 -0.05158 -0.05192 -0.17855 43 1PZ -0.00602 -0.01010 0.11514 0.12413 0.16417 44 12 C 1S -0.08028 0.03324 0.02589 -0.01309 -0.12727 45 1PX -0.01414 -0.00730 0.05757 -0.00459 -0.16379 46 1PY 0.04589 -0.05338 -0.10412 0.03516 0.26722 47 1PZ -0.01591 -0.03667 -0.02672 0.02585 0.04100 48 13 H 1S 0.00600 0.03760 0.02853 0.04259 0.17650 49 14 H 1S -0.12445 -0.03241 0.03645 0.07135 0.01054 50 15 H 1S 0.03483 -0.03150 0.06889 -0.00249 -0.15562 51 16 H 1S 0.09319 0.04437 0.00411 -0.02569 0.02850 52 17 H 1S 0.10923 0.03777 0.18648 0.05064 -0.11548 53 18 H 1S -0.10504 0.10042 0.17544 0.44876 0.03291 54 19 O 1S 0.00353 -0.00163 -0.00406 -0.00840 0.00350 55 1PX 0.02253 0.00781 0.02080 -0.07419 0.02229 56 1PY -0.00349 0.01192 0.00647 0.02123 0.00217 57 1PZ -0.00001 0.02706 -0.00443 -0.04616 0.04904 46 47 48 49 50 V V V V V Eigenvalues -- 0.20394 0.20427 0.20697 0.20976 0.21186 1 1 C 1S -0.02108 -0.17510 0.12372 -0.01254 0.00974 2 1PX -0.06654 -0.13031 -0.06927 0.04540 -0.04242 3 1PY 0.00699 0.04957 -0.07743 -0.05816 -0.17646 4 1PZ -0.16335 -0.40936 -0.15144 0.12181 0.03402 5 2 C 1S -0.08174 0.10021 0.11099 -0.02668 0.17162 6 1PX -0.00336 0.09328 0.02803 -0.10335 0.03388 7 1PY -0.04784 0.05643 0.17997 -0.02471 -0.02616 8 1PZ 0.01588 0.16738 0.19302 0.01131 0.05391 9 3 C 1S -0.06319 0.06695 -0.06108 0.08709 -0.01840 10 1PX 0.09488 0.04164 0.00575 -0.03456 -0.03808 11 1PY 0.00006 -0.04182 0.06637 -0.10231 -0.01587 12 1PZ 0.15380 0.06147 0.13363 -0.17873 0.03641 13 4 C 1S -0.12625 -0.16102 -0.17715 -0.13013 -0.27916 14 1PX -0.01682 -0.02143 -0.05012 0.08497 0.07137 15 1PY -0.02978 -0.06720 -0.05289 0.32565 0.30611 16 1PZ -0.00532 0.02489 -0.11195 -0.00413 -0.07412 17 5 H 1S 0.16905 -0.00820 0.14639 -0.21686 0.00801 18 6 H 1S 0.07203 -0.24231 -0.28807 0.05891 -0.14546 19 7 C 1S 0.20735 0.09455 -0.08229 -0.00202 -0.00044 20 1PX -0.17801 -0.11990 0.01643 0.04554 0.01912 21 1PY 0.01905 0.04242 0.00164 -0.00519 0.05611 22 1PZ -0.14486 -0.07970 0.00237 0.04220 0.04086 23 8 C 1S 0.26578 -0.03990 -0.21707 -0.07038 -0.00901 24 1PX -0.03896 0.04381 0.05934 0.01675 -0.04561 25 1PY 0.24755 -0.09433 -0.26697 -0.01689 0.06885 26 1PZ 0.10480 -0.03249 -0.14164 -0.02129 0.00617 27 9 S 1S 0.02234 -0.02358 0.03582 -0.02047 0.00585 28 1PX 0.03200 -0.03930 0.03478 0.01796 -0.00499 29 1PY -0.00722 0.01700 -0.02538 0.00876 -0.00159 30 1PZ -0.00824 0.00099 -0.00921 0.02531 -0.01958 31 1D 0 0.23161 0.08653 0.13638 0.50011 -0.32443 32 1D+1 -0.26722 0.18258 -0.30629 -0.20594 0.14145 33 1D-1 -0.08909 -0.12477 0.06603 -0.39838 0.23277 34 1D+2 -0.01536 0.07826 -0.12808 0.21647 -0.09554 35 1D-2 0.38308 -0.45069 0.43700 -0.09829 -0.02094 36 10 O 1S -0.00327 0.00307 0.00032 0.01265 -0.00092 37 1PX -0.02196 0.04705 -0.05853 0.08799 -0.05276 38 1PY 0.01351 0.01907 -0.01019 0.05071 -0.01915 39 1PZ -0.02392 0.03213 -0.03235 0.08294 -0.03652 40 11 C 1S -0.10360 -0.04072 0.02743 -0.00167 0.00308 41 1PX -0.24196 -0.15150 0.04512 0.04690 0.03269 42 1PY -0.00705 0.04688 0.02124 -0.00694 -0.28500 43 1PZ -0.20295 -0.08997 0.05670 0.03207 -0.17212 44 12 C 1S -0.15741 0.05178 0.13480 0.02479 -0.01135 45 1PX -0.06666 0.04024 0.04576 0.02223 0.04999 46 1PY 0.31433 -0.08593 -0.32192 -0.05940 0.04825 47 1PZ 0.16157 -0.01936 -0.16545 -0.01108 0.07376 48 13 H 1S 0.01456 -0.06546 -0.03206 0.02058 0.27513 49 14 H 1S -0.16378 -0.05916 0.04345 0.04275 -0.26411 50 15 H 1S 0.00029 0.02883 0.00526 0.01796 0.04220 51 16 H 1S -0.12706 0.00505 0.16470 0.00470 -0.08410 52 17 H 1S 0.06234 0.05396 0.07941 0.39676 0.48053 53 18 H 1S 0.15669 0.49188 0.02513 -0.11336 -0.07349 54 19 O 1S -0.00719 0.00727 -0.00726 0.00949 -0.00352 55 1PX -0.09379 0.10250 -0.10428 -0.00376 0.01333 56 1PY 0.04830 -0.02566 0.04275 0.01441 -0.01759 57 1PZ 0.02929 0.04560 -0.00951 0.13372 -0.07280 51 52 53 54 55 V V V V V Eigenvalues -- 0.21356 0.22128 0.22396 0.22813 0.23213 1 1 C 1S -0.00304 0.00044 -0.01580 0.03758 0.01630 2 1PX -0.03428 -0.01279 -0.00485 -0.01483 -0.00266 3 1PY -0.08530 -0.03943 0.02894 -0.00341 -0.01379 4 1PZ 0.00036 -0.01415 -0.01084 -0.00810 0.03157 5 2 C 1S 0.03762 0.06940 -0.06517 0.07689 0.06182 6 1PX 0.07364 -0.01176 0.03690 0.07586 0.01198 7 1PY -0.05340 0.01190 -0.04869 0.08462 0.01236 8 1PZ 0.03740 0.02589 -0.03125 0.03482 -0.09688 9 3 C 1S -0.09272 -0.01510 0.03757 0.01980 -0.07632 10 1PX 0.03154 0.03223 -0.00633 0.02428 -0.07027 11 1PY -0.07982 0.00602 -0.00034 0.02439 0.03338 12 1PZ 0.02495 0.04338 0.00749 -0.00236 0.08122 13 4 C 1S -0.16838 -0.04712 0.00819 -0.00714 -0.00100 14 1PX 0.03817 -0.00213 0.00565 -0.01406 0.00985 15 1PY 0.19271 0.01993 -0.01676 -0.02820 -0.00027 16 1PZ -0.04586 -0.00951 0.02485 -0.01697 -0.01471 17 5 H 1S 0.03893 0.02698 -0.02760 -0.00075 0.07007 18 6 H 1S -0.04824 -0.06022 0.05100 -0.11854 0.01324 19 7 C 1S 0.04228 -0.01932 0.13313 -0.01753 -0.03185 20 1PX 0.02634 -0.11925 -0.09577 -0.01315 -0.00014 21 1PY -0.14638 -0.06398 0.12615 -0.00575 0.00843 22 1PZ -0.09448 -0.14832 0.00552 -0.00951 -0.01266 23 8 C 1S 0.15851 0.09401 0.00432 0.00583 -0.03240 24 1PX 0.00169 -0.12752 0.12262 -0.02959 -0.02316 25 1PY 0.07441 0.03018 0.06852 -0.01114 -0.03677 26 1PZ 0.05263 -0.09662 0.15199 -0.01598 -0.03780 27 9 S 1S 0.00430 0.00025 -0.00010 -0.00530 0.01860 28 1PX -0.00678 0.00207 -0.00716 -0.00772 -0.01073 29 1PY -0.00116 0.00038 -0.00019 -0.02978 -0.04469 30 1PZ -0.01793 -0.00017 -0.01010 -0.03777 -0.11287 31 1D 0 -0.14964 -0.02488 0.03632 -0.35065 0.51199 32 1D+1 0.10628 -0.02523 0.10022 0.32754 0.69648 33 1D-1 0.09788 0.06010 -0.02589 -0.47074 -0.01316 34 1D+2 -0.04522 -0.04319 -0.00143 0.57805 -0.25221 35 1D-2 0.00501 -0.03887 0.02225 0.39061 0.19832 36 10 O 1S -0.00280 -0.00187 -0.00292 -0.01488 -0.01353 37 1PX -0.04264 -0.00296 -0.00255 0.04781 -0.13661 38 1PY -0.00619 0.00628 -0.01071 -0.04728 -0.11559 39 1PZ -0.01873 -0.00421 -0.00818 -0.05654 -0.02972 40 11 C 1S 0.02895 -0.42562 -0.33515 -0.01401 -0.03295 41 1PX -0.06669 0.14662 0.05318 0.00982 0.03205 42 1PY 0.38923 0.11275 -0.16438 0.00419 -0.02067 43 1PZ 0.22645 0.21195 -0.06637 0.01011 0.01803 44 12 C 1S -0.00017 -0.18551 -0.23382 -0.00224 0.13195 45 1PX -0.27097 0.25420 -0.29064 0.02747 0.01787 46 1PY 0.16934 -0.01596 -0.10921 0.00122 0.03975 47 1PZ -0.12506 0.21545 -0.31811 0.01959 0.03840 48 13 H 1S -0.38559 0.21295 0.38656 0.00722 0.05320 49 14 H 1S 0.31615 0.53068 0.11944 0.02065 0.02938 50 15 H 1S -0.31263 0.38643 -0.14702 0.02611 -0.08280 51 16 H 1S 0.13657 -0.11384 0.54791 -0.01956 -0.13641 52 17 H 1S 0.29069 0.04799 -0.01798 -0.01873 0.00151 53 18 H 1S -0.01644 0.00262 0.02524 -0.01507 -0.03321 54 19 O 1S -0.00290 0.00005 -0.00130 0.00516 -0.00492 55 1PX 0.00749 0.00454 0.00592 -0.05558 0.02318 56 1PY -0.00416 -0.00470 0.00368 0.01487 0.02979 57 1PZ -0.03293 -0.01082 0.00449 0.05897 0.03973 56 57 V V Eigenvalues -- 0.23523 0.26752 1 1 C 1S 0.00989 -0.00218 2 1PX 0.00136 0.00263 3 1PY 0.02953 0.00503 4 1PZ -0.02212 -0.00997 5 2 C 1S -0.07279 -0.03932 6 1PX 0.02709 -0.02532 7 1PY 0.00478 -0.00441 8 1PZ 0.03196 0.04041 9 3 C 1S 0.05067 -0.02763 10 1PX 0.00933 -0.03149 11 1PY 0.02068 0.00321 12 1PZ 0.00037 0.02862 13 4 C 1S 0.00184 -0.00407 14 1PX -0.00621 0.00132 15 1PY -0.02874 -0.00324 16 1PZ 0.01257 0.00024 17 5 H 1S -0.02413 0.01397 18 6 H 1S 0.03188 0.00670 19 7 C 1S 0.01017 -0.00207 20 1PX -0.11671 0.00036 21 1PY 0.05926 0.00271 22 1PZ -0.05669 -0.00286 23 8 C 1S -0.02690 0.00664 24 1PX 0.09366 0.00978 25 1PY -0.18957 -0.00010 26 1PZ -0.03771 0.00107 27 9 S 1S -0.00273 -0.06893 28 1PX -0.00178 -0.07158 29 1PY 0.01136 -0.22932 30 1PZ 0.02927 0.06906 31 1D 0 -0.09200 0.24687 32 1D+1 -0.16143 0.02246 33 1D-1 -0.00832 0.59715 34 1D+2 0.05343 0.60034 35 1D-2 -0.03208 0.01920 36 10 O 1S 0.00266 -0.01716 37 1PX 0.03651 -0.06586 38 1PY 0.02295 -0.06808 39 1PZ 0.00309 -0.03812 40 11 C 1S -0.27197 -0.00060 41 1PX 0.07616 -0.00031 42 1PY -0.07642 -0.00005 43 1PZ 0.01322 0.00079 44 12 C 1S 0.50836 -0.00101 45 1PX -0.10416 -0.00291 46 1PY 0.17138 0.00111 47 1PZ 0.00816 -0.00128 48 13 H 1S 0.29107 0.00031 49 14 H 1S 0.16768 0.00013 50 15 H 1S -0.48996 -0.00145 51 16 H 1S -0.37265 0.00181 52 17 H 1S -0.02278 0.00012 53 18 H 1S 0.01422 0.00616 54 19 O 1S 0.00078 0.13317 55 1PX -0.00655 -0.03679 56 1PY -0.00375 -0.32287 57 1PZ -0.00688 0.11339 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10952 2 1PX 0.02169 0.98879 3 1PY -0.02862 -0.01136 0.95485 4 1PZ 0.06925 0.02030 -0.02125 1.04236 5 2 C 1S 0.23686 0.10516 0.42171 -0.10960 1.13416 6 1PX -0.09914 0.14890 -0.18206 -0.01207 0.06891 7 1PY -0.44629 -0.17885 -0.62253 0.15785 0.03132 8 1PZ 0.10597 -0.02380 0.19734 0.06891 -0.01023 9 3 C 1S 0.00155 0.01717 -0.00701 0.00128 -0.03819 10 1PX 0.00305 0.01806 0.00054 -0.01569 -0.02572 11 1PY -0.00208 0.01303 -0.00190 -0.02676 -0.00825 12 1PZ -0.00676 0.00918 0.01737 0.01890 -0.00925 13 4 C 1S 0.31984 -0.22256 -0.27318 -0.36461 -0.00253 14 1PX 0.22072 0.66635 -0.37722 -0.47691 -0.01580 15 1PY 0.26915 -0.37417 -0.02021 -0.19034 -0.00799 16 1PZ 0.36907 -0.48457 -0.23582 -0.17004 0.00144 17 5 H 1S 0.03600 -0.02548 -0.02152 -0.03250 0.01298 18 6 H 1S -0.00385 -0.00357 0.00252 0.00529 0.53728 19 7 C 1S -0.01540 0.03998 -0.01927 -0.00713 -0.01483 20 1PX -0.00680 0.03343 -0.00782 -0.00796 -0.00765 21 1PY 0.00652 -0.05940 0.01808 0.01701 -0.01467 22 1PZ -0.00897 -0.01601 -0.01097 0.00537 -0.01507 23 8 C 1S -0.00150 -0.00839 0.00069 0.00784 0.23771 24 1PX -0.00078 -0.00382 -0.01116 0.01509 0.35443 25 1PY -0.00249 0.03187 -0.01519 -0.00158 -0.18599 26 1PZ 0.00347 -0.01460 0.01278 0.00168 0.16190 27 9 S 1S -0.00775 -0.03435 0.00131 0.01753 0.06616 28 1PX -0.01005 -0.02820 0.01597 0.01510 -0.25720 29 1PY -0.02428 -0.02533 -0.03005 0.03308 0.05365 30 1PZ 0.00458 0.00961 0.00049 0.00149 0.26671 31 1D 0 -0.00531 0.00934 -0.01005 0.00087 0.05394 32 1D+1 -0.00115 -0.01511 0.00193 0.00936 -0.08253 33 1D-1 -0.01485 -0.01330 -0.02498 0.01123 -0.02026 34 1D+2 -0.01028 -0.01321 -0.00956 0.01182 0.02762 35 1D-2 0.00832 0.01268 0.00854 -0.01062 0.02813 36 10 O 1S -0.00545 -0.01798 0.00349 0.01297 0.01388 37 1PX 0.00565 0.07350 -0.02932 -0.03649 0.01104 38 1PY 0.00392 0.03469 0.00204 -0.01138 -0.02207 39 1PZ -0.02423 -0.07274 0.00762 0.03756 -0.02476 40 11 C 1S 0.00350 -0.00523 0.00423 0.00062 0.01758 41 1PX 0.00734 -0.03133 0.01355 0.00883 0.02202 42 1PY 0.00043 -0.01217 0.00430 0.00508 -0.00149 43 1PZ 0.00134 0.02199 -0.00698 -0.01005 0.01256 44 12 C 1S 0.01468 0.01287 0.01938 -0.01011 -0.01585 45 1PX 0.03306 0.00607 0.05281 -0.01076 -0.03315 46 1PY 0.00361 -0.02332 0.01524 0.00821 0.00836 47 1PZ -0.03362 0.00494 -0.05916 0.00768 -0.00608 48 13 H 1S -0.00119 0.01156 -0.00369 -0.00325 0.00498 49 14 H 1S -0.00129 -0.00447 -0.00037 0.00179 -0.00841 50 15 H 1S -0.00366 -0.00675 -0.00419 0.00465 0.05277 51 16 H 1S 0.00231 0.00039 0.00344 -0.00192 -0.01970 52 17 H 1S -0.01637 0.00939 -0.00055 0.01275 0.04379 53 18 H 1S 0.58177 0.18880 -0.26814 0.71796 -0.01823 54 19 O 1S 0.00984 0.01198 0.01029 -0.01024 0.00786 55 1PX -0.00387 0.01915 -0.02178 -0.00758 0.09355 56 1PY -0.02074 -0.02393 -0.02323 0.01740 -0.02659 57 1PZ 0.02101 0.01312 0.02677 -0.01578 -0.09471 6 7 8 9 10 6 1PX 1.09516 7 1PY 0.01384 1.04214 8 1PZ -0.01846 0.04305 1.14226 9 3 C 1S -0.00861 0.01690 0.02430 1.10024 10 1PX -0.07179 0.01066 0.04351 -0.09864 0.80924 11 1PY -0.00522 -0.03203 0.02139 -0.04969 -0.01558 12 1PZ 0.02985 0.02614 -0.03407 -0.02400 0.08628 13 4 C 1S 0.00377 0.00941 0.00828 0.23395 0.07624 14 1PX -0.04313 0.03645 0.02992 -0.05657 0.14724 15 1PY 0.01594 0.01703 -0.02304 0.21970 0.03546 16 1PZ 0.02449 0.01363 -0.00032 -0.38671 -0.13432 17 5 H 1S -0.00066 -0.00515 0.00007 0.55247 -0.32035 18 6 H 1S 0.34030 0.41518 0.61268 0.01373 0.00262 19 7 C 1S 0.02575 -0.00743 0.01847 0.24061 -0.22006 20 1PX 0.01267 -0.01315 0.00524 0.21717 -0.07168 21 1PY 0.02156 -0.00229 0.02889 -0.36882 0.33877 22 1PZ 0.03092 -0.01272 0.01728 -0.08998 0.05064 23 8 C 1S -0.39139 0.20989 -0.17108 -0.00985 0.02011 24 1PX -0.39616 0.29937 -0.26242 0.01147 0.00596 25 1PY 0.30129 -0.06136 0.09351 0.00779 -0.02341 26 1PZ -0.28981 0.12323 0.01739 0.00984 -0.01766 27 9 S 1S 0.10893 -0.00427 -0.14479 0.04110 0.07953 28 1PX -0.28249 0.02136 0.43901 -0.00990 0.05284 29 1PY 0.08458 0.08180 -0.09776 -0.03396 -0.02175 30 1PZ 0.38103 -0.02523 -0.35671 -0.01868 0.04486 31 1D 0 0.10066 0.00258 -0.06316 -0.01177 -0.02523 32 1D+1 -0.09452 0.01333 0.13838 0.00676 0.00582 33 1D-1 -0.03001 0.04505 0.03476 -0.00526 -0.03609 34 1D+2 0.02116 0.01221 -0.06378 0.00671 0.02633 35 1D-2 0.04411 -0.02699 -0.04407 -0.00050 -0.02097 36 10 O 1S 0.03539 0.00529 -0.01690 0.07376 0.26199 37 1PX 0.01108 0.01042 0.00050 -0.34010 -0.61628 38 1PY -0.02621 0.00764 0.05669 -0.06808 -0.16192 39 1PZ -0.02435 0.00256 0.05457 0.15927 0.34220 40 11 C 1S -0.03008 0.01465 -0.01327 -0.01919 0.00859 41 1PX -0.03456 0.01754 -0.01258 -0.01049 0.02310 42 1PY 0.00847 -0.00433 0.00252 0.03737 0.00758 43 1PZ -0.02190 0.01327 -0.00976 -0.00325 -0.02096 44 12 C 1S 0.01019 -0.01734 -0.00886 0.01742 -0.01911 45 1PX 0.00624 -0.01858 0.03336 0.00644 -0.00036 46 1PY -0.04118 0.00815 0.00628 -0.02131 0.03202 47 1PZ 0.01889 0.00541 -0.02746 -0.01195 0.00205 48 13 H 1S -0.00474 0.00186 -0.00482 0.05585 -0.04088 49 14 H 1S 0.01273 -0.00559 0.00845 -0.02087 0.01245 50 15 H 1S -0.06701 0.04294 -0.02373 0.00483 -0.00012 51 16 H 1S 0.02233 -0.01320 0.00910 -0.00749 0.00704 52 17 H 1S -0.01930 -0.07626 0.01861 -0.02252 -0.01253 53 18 H 1S 0.00523 0.02896 -0.01262 0.04394 0.00787 54 19 O 1S 0.00967 -0.01779 -0.00469 0.00096 -0.00186 55 1PX 0.10783 -0.00587 -0.16005 -0.00167 -0.04039 56 1PY -0.03270 0.02287 0.01092 0.00204 -0.01097 57 1PZ -0.12774 -0.00451 0.12476 -0.01151 -0.05787 11 12 13 14 15 11 1PY 0.95993 12 1PZ 0.06682 0.97415 13 4 C 1S -0.22372 0.39740 1.12905 14 1PX 0.05307 -0.14150 -0.02657 1.03663 15 1PY -0.09562 0.31562 -0.06201 0.01077 1.07576 16 1PZ 0.33767 -0.48798 -0.02069 -0.01181 -0.00699 17 5 H 1S -0.44475 -0.58873 -0.01961 0.00680 -0.01640 18 6 H 1S 0.00067 0.00437 0.03758 0.02842 0.02382 19 7 C 1S 0.40486 0.08692 -0.01068 -0.00196 -0.01215 20 1PX 0.33472 0.04195 -0.00831 0.00660 -0.01581 21 1PY -0.46692 -0.13586 0.01250 0.02229 0.00664 22 1PZ -0.15319 0.07909 0.00604 -0.02146 0.02761 23 8 C 1S -0.01871 -0.01238 -0.01409 0.04495 -0.02447 24 1PX 0.02690 0.01063 -0.00237 0.05656 -0.02146 25 1PY 0.01135 0.00137 0.01100 -0.03846 0.01908 26 1PZ 0.02714 0.01046 -0.00110 0.03288 -0.01261 27 9 S 1S 0.01891 -0.04140 0.00044 -0.01134 0.00553 28 1PX 0.03310 -0.00434 0.01565 0.07456 -0.01574 29 1PY -0.00704 0.01914 0.00660 -0.06841 0.02176 30 1PZ 0.02829 0.01158 -0.00432 -0.09051 0.01708 31 1D 0 -0.00747 0.00699 0.00644 -0.02565 0.01189 32 1D+1 0.00508 -0.00283 0.00439 0.02099 -0.00350 33 1D-1 -0.01696 0.00709 0.00060 0.00303 0.00353 34 1D+2 0.01133 -0.00600 0.00708 -0.02407 0.01144 35 1D-2 -0.00910 0.00470 -0.00938 -0.00804 -0.00350 36 10 O 1S 0.07698 -0.08976 0.00872 -0.03789 0.01153 37 1PX -0.23614 0.26117 -0.01040 0.00559 0.00590 38 1PY 0.11074 0.03830 0.04189 -0.01319 0.02190 39 1PZ 0.08579 0.01816 -0.05795 0.02580 -0.04297 40 11 C 1S -0.00590 0.00801 0.01532 0.00389 0.01121 41 1PX -0.02197 -0.00887 0.03879 -0.00920 0.03071 42 1PY 0.02456 0.00450 0.01164 -0.01969 0.01480 43 1PZ -0.01163 -0.00198 -0.02028 0.02196 -0.02035 44 12 C 1S 0.02925 0.00821 0.00205 -0.00976 0.00369 45 1PX 0.00960 0.00147 0.00418 -0.01998 0.00737 46 1PY -0.03546 -0.00999 -0.00191 0.00685 -0.00365 47 1PZ -0.01445 -0.00152 -0.00541 0.01246 -0.00575 48 13 H 1S 0.06869 0.00939 -0.00669 -0.00224 -0.00609 49 14 H 1S -0.02379 -0.00503 0.00377 -0.00088 0.00432 50 15 H 1S 0.00709 0.00160 -0.00113 0.01473 -0.00581 51 16 H 1S -0.01281 -0.00409 -0.00085 -0.00518 0.00126 52 17 H 1S 0.00627 -0.01816 0.58247 -0.20994 -0.75620 53 18 H 1S -0.03921 0.07067 -0.01597 -0.01335 -0.01133 54 19 O 1S 0.00089 0.00256 -0.00216 0.00788 -0.00414 55 1PX -0.01569 0.00626 -0.00388 -0.04212 0.01185 56 1PY -0.00379 -0.00912 0.00445 -0.00714 0.00771 57 1PZ -0.01822 0.01160 0.00066 0.05339 -0.01345 16 17 18 19 20 16 1PZ 1.00905 17 5 H 1S 0.02494 0.85104 18 6 H 1S 0.03096 0.00804 0.82106 19 7 C 1S 0.02038 -0.01624 0.03863 1.10897 20 1PX 0.01993 -0.01787 0.02387 0.02147 0.97992 21 1PY -0.03394 0.02456 0.02963 -0.01573 0.00556 22 1PZ -0.00238 -0.00034 0.03696 0.00782 -0.00800 23 8 C 1S -0.01430 0.03595 0.00200 0.27935 0.19469 24 1PX -0.03252 -0.02540 0.00212 -0.20543 0.00791 25 1PY 0.00719 -0.02671 0.00384 -0.25012 -0.12170 26 1PZ -0.01102 -0.04013 0.01177 -0.34263 -0.27474 27 9 S 1S -0.00188 0.01532 -0.00058 -0.00837 -0.00204 28 1PX -0.03532 -0.07516 0.03382 0.02446 0.01250 29 1PY 0.00071 -0.03350 0.01713 -0.01042 -0.01675 30 1PZ 0.03644 -0.05996 0.02155 0.00195 -0.01917 31 1D 0 -0.00407 -0.00330 0.01923 -0.00327 -0.00513 32 1D+1 -0.00904 0.00588 0.01673 -0.00101 0.00210 33 1D-1 -0.00216 0.02091 0.01873 -0.00333 0.00050 34 1D+2 -0.00927 -0.00919 -0.01112 -0.01139 -0.00746 35 1D-2 0.01457 0.02365 -0.00583 -0.00608 -0.00564 36 10 O 1S -0.00490 -0.01088 0.01119 0.01037 -0.00663 37 1PX 0.00873 0.01407 0.01351 0.04028 0.01955 38 1PY -0.04986 -0.00553 0.02709 -0.05601 -0.01734 39 1PZ 0.06847 -0.00468 0.03695 -0.00600 -0.00819 40 11 C 1S -0.02384 -0.00863 -0.00522 0.33602 -0.41025 41 1PX -0.05497 -0.00844 -0.00494 0.43628 -0.10107 42 1PY -0.01134 -0.00535 0.00089 -0.13523 0.37511 43 1PZ 0.02280 -0.00369 -0.00565 0.26568 -0.61466 44 12 C 1S 0.00278 -0.00670 -0.01015 -0.01142 -0.00382 45 1PX 0.00689 -0.00159 0.00416 0.00975 0.00705 46 1PY -0.00296 0.00799 0.01414 0.01843 0.01739 47 1PZ -0.00482 0.00558 0.00167 0.02147 0.01256 48 13 H 1S 0.01187 0.00193 -0.00231 -0.00580 0.00809 49 14 H 1S -0.00474 0.01896 0.00851 -0.00922 0.01395 50 15 H 1S -0.00511 -0.00337 0.00721 -0.01608 -0.00869 51 16 H 1S 0.00250 0.00924 0.01719 0.05396 0.02938 52 17 H 1S 0.05103 -0.00731 -0.00973 0.02743 0.02498 53 18 H 1S -0.01497 -0.01429 -0.01276 0.00304 0.00035 54 19 O 1S 0.00396 0.00212 -0.00033 0.00334 0.00238 55 1PX 0.01424 0.03111 -0.01785 -0.01340 -0.01111 56 1PY -0.01321 0.01501 -0.00840 -0.01102 -0.00472 57 1PZ -0.01594 0.02693 -0.01612 0.00490 0.00864 21 22 23 24 25 21 1PY 0.97832 22 1PZ -0.00731 0.97858 23 8 C 1S 0.25556 0.34531 1.08589 24 1PX -0.15345 -0.30158 -0.00831 0.93099 25 1PY -0.08801 -0.32753 -0.00297 0.01548 0.95030 26 1PZ -0.35357 -0.23966 -0.00903 -0.02531 0.00006 27 9 S 1S 0.01302 -0.00063 0.01123 0.00540 -0.01559 28 1PX -0.03215 -0.00026 -0.01284 -0.02732 -0.00002 29 1PY 0.01373 0.00950 0.00438 0.01919 0.00831 30 1PZ -0.02295 0.01483 -0.01762 -0.02442 0.01494 31 1D 0 0.00304 0.00370 -0.01127 -0.01523 0.00972 32 1D+1 0.01019 0.00230 -0.00250 -0.01523 -0.00043 33 1D-1 0.00862 -0.00186 0.00918 0.01416 -0.00694 34 1D+2 0.01568 0.00264 0.01193 0.01977 -0.00941 35 1D-2 0.00452 0.00098 -0.00861 -0.01479 0.00632 36 10 O 1S -0.02887 0.00796 -0.00991 -0.00828 0.00734 37 1PX -0.05064 -0.00377 0.01133 0.02000 -0.00025 38 1PY 0.07371 0.00238 -0.01274 -0.01741 0.00830 39 1PZ -0.00038 0.00281 -0.02579 -0.01968 0.01769 40 11 C 1S 0.13085 -0.24564 -0.01074 0.00709 0.00523 41 1PX 0.37801 -0.61467 -0.01764 0.00217 0.01857 42 1PY 0.27837 -0.17244 -0.01664 -0.00017 0.01075 43 1PZ -0.16598 0.32563 -0.01676 0.00603 0.01483 44 12 C 1S -0.01143 -0.01140 0.33649 -0.16025 0.44098 45 1PX 0.00394 0.00161 0.16920 0.34717 0.41989 46 1PY 0.01473 0.02156 -0.47506 0.41702 -0.28306 47 1PZ 0.00371 0.02155 -0.16761 -0.24777 -0.45508 48 13 H 1S 0.01302 0.01258 -0.01684 0.01265 0.01166 49 14 H 1S -0.01602 -0.00488 0.05439 -0.03640 -0.03877 50 15 H 1S -0.01579 -0.01782 -0.01023 -0.01490 -0.00435 51 16 H 1S 0.04515 0.05653 -0.00777 0.02248 -0.00681 52 17 H 1S -0.03227 -0.01247 0.00661 0.00274 -0.00706 53 18 H 1S -0.00252 0.00403 0.02537 0.03583 -0.01380 54 19 O 1S -0.00653 -0.00032 -0.00445 -0.00508 0.00188 55 1PX 0.01812 0.00199 0.01900 0.01505 -0.01389 56 1PY 0.02257 -0.00013 0.01719 0.01423 -0.01386 57 1PZ -0.00159 -0.00332 0.00104 -0.00111 -0.00331 26 27 28 29 30 26 1PZ 0.94754 27 9 S 1S 0.01610 1.85390 28 1PX 0.03814 0.25799 0.99800 29 1PY -0.01650 -0.19083 -0.14907 0.80248 30 1PZ 0.00114 0.08121 -0.02303 0.00464 0.80452 31 1D 0 -0.00675 0.01191 -0.03023 -0.04815 0.02574 32 1D+1 0.00515 0.03099 0.02522 -0.05518 -0.08425 33 1D-1 0.00283 0.01146 -0.00204 -0.10205 0.05065 34 1D+2 -0.00008 0.05318 0.02960 -0.13564 0.05918 35 1D-2 -0.00543 -0.09307 -0.05861 0.04371 -0.03820 36 10 O 1S 0.00320 0.00601 -0.15411 -0.11176 -0.15976 37 1PX -0.01208 0.08585 -0.09875 -0.24455 -0.22657 38 1PY -0.00801 0.13817 -0.34726 0.00045 -0.33977 39 1PZ 0.00217 0.05362 -0.40777 -0.27452 -0.16776 40 11 C 1S 0.00839 0.00480 -0.00256 0.00220 0.00212 41 1PX 0.01218 0.00072 -0.01181 0.00172 -0.00350 42 1PY 0.00532 -0.00749 -0.00215 -0.00458 -0.00603 43 1PZ 0.01743 0.01024 0.00199 0.00237 0.00501 44 12 C 1S 0.15752 0.00314 -0.01201 0.00041 0.01530 45 1PX -0.24873 -0.00129 0.05282 -0.01667 -0.03694 46 1PY -0.45181 -0.00484 0.05193 -0.01193 -0.05536 47 1PZ 0.43915 0.00201 -0.06269 0.01702 0.04869 48 13 H 1S 0.01877 -0.00256 0.00488 -0.00423 -0.00097 49 14 H 1S -0.05644 0.00054 -0.00055 0.00150 -0.00001 50 15 H 1S -0.02076 0.00187 0.00332 0.00065 -0.00820 51 16 H 1S 0.00888 0.00014 -0.00455 0.00051 0.00146 52 17 H 1S 0.00251 0.00478 -0.00097 -0.00906 0.00879 53 18 H 1S 0.00725 0.01430 -0.02616 0.01581 0.02404 54 19 O 1S -0.00026 0.07814 0.02204 0.33125 -0.13296 55 1PX 0.00012 -0.12403 0.45149 -0.04875 0.08291 56 1PY 0.01022 -0.20345 0.07204 -0.61266 0.45934 57 1PZ 0.00072 0.07538 0.04124 0.43642 0.33432 31 32 33 34 35 31 1D 0 0.04955 32 1D+1 -0.02719 0.05342 33 1D-1 -0.02509 0.03706 0.07313 34 1D+2 0.04202 -0.00793 0.00468 0.07030 35 1D-2 -0.01824 -0.01872 0.01523 -0.02420 0.11759 36 10 O 1S 0.00314 0.01285 0.04421 -0.02438 0.04244 37 1PX -0.01574 0.01989 0.08978 -0.10002 0.07246 38 1PY 0.03493 0.12286 0.11083 0.11374 0.08638 39 1PZ -0.12006 0.04966 0.07554 -0.08638 0.20784 40 11 C 1S -0.00079 -0.00047 -0.00040 0.00316 -0.00084 41 1PX 0.00024 -0.00210 0.00441 -0.00008 0.00131 42 1PY 0.00068 -0.00189 0.00343 -0.00555 0.00143 43 1PZ -0.00150 0.00140 -0.00414 0.00628 -0.00173 44 12 C 1S 0.00333 -0.00378 -0.00476 -0.00164 0.00364 45 1PX -0.00949 0.01032 0.00255 -0.00098 -0.00752 46 1PY -0.01360 0.01009 0.01017 0.00516 -0.01145 47 1PZ 0.01285 -0.01093 -0.00694 -0.00116 0.01127 48 13 H 1S -0.00094 -0.00132 -0.00046 -0.00316 -0.00089 49 14 H 1S 0.00051 0.00151 0.00009 0.00104 0.00020 50 15 H 1S -0.00333 -0.00060 0.00373 0.00283 -0.00355 51 16 H 1S 0.00098 0.00028 -0.00118 -0.00034 0.00143 52 17 H 1S -0.00334 -0.00076 -0.00629 -0.00185 0.00243 53 18 H 1S 0.00670 -0.00443 0.00363 0.00914 -0.00171 54 19 O 1S -0.02355 -0.00521 -0.03884 -0.05743 0.01955 55 1PX 0.01363 -0.12019 0.03279 0.05580 0.34658 56 1PY 0.00993 0.09074 0.21952 0.15349 -0.09985 57 1PZ -0.22793 0.10844 0.19455 -0.19358 0.08973 36 37 38 39 40 36 10 O 1S 1.88041 37 1PX 0.11179 1.36721 38 1PY -0.05894 -0.19986 1.71258 39 1PZ -0.18805 0.09266 -0.14003 1.61224 40 11 C 1S 0.00496 -0.01949 0.00167 0.01148 1.12109 41 1PX -0.00798 0.03414 -0.01370 -0.01567 -0.05768 42 1PY -0.01352 0.05594 -0.01418 -0.02859 0.01651 43 1PZ 0.01733 -0.07584 0.02129 0.03647 -0.03379 44 12 C 1S 0.00336 -0.00042 -0.00337 0.00297 -0.01601 45 1PX -0.00212 -0.00097 -0.00464 0.00405 0.01431 46 1PY -0.00861 0.00105 -0.00113 -0.00538 -0.00147 47 1PZ 0.00310 -0.00009 0.00606 -0.00421 0.00751 48 13 H 1S 0.00076 0.01313 -0.01009 -0.00453 0.55401 49 14 H 1S -0.00012 -0.00543 0.00495 0.00208 0.55703 50 15 H 1S -0.00164 0.00274 -0.00354 -0.00385 0.00024 51 16 H 1S -0.00082 -0.00054 0.00184 -0.00095 0.00638 52 17 H 1S 0.01039 -0.02865 -0.00674 0.02869 -0.00293 53 18 H 1S 0.00618 -0.00395 0.00176 -0.00233 0.00388 54 19 O 1S 0.01464 0.02715 -0.03883 0.04859 -0.00078 55 1PX 0.06677 0.01553 0.16115 0.14557 0.00053 56 1PY 0.01453 -0.00433 0.16018 -0.01825 0.00160 57 1PZ 0.08934 0.07830 0.07298 0.11499 -0.00356 41 42 43 44 45 41 1PX 1.02869 42 1PY -0.01518 1.11185 43 1PZ 0.00234 0.06337 1.05137 44 12 C 1S 0.00401 -0.01339 -0.00662 1.12049 45 1PX -0.08597 -0.05537 0.09865 -0.02366 1.10764 46 1PY -0.05419 -0.05938 0.07132 0.05756 0.00280 47 1PZ 0.08777 0.08594 -0.10942 0.02466 0.05620 48 13 H 1S -0.39348 0.68815 0.16046 0.00113 -0.00680 49 14 H 1S -0.29699 -0.46975 -0.58690 0.00571 -0.00502 50 15 H 1S 0.00178 0.00587 0.00854 0.55478 -0.64544 51 16 H 1S -0.00252 0.00405 0.00150 0.55684 0.38401 52 17 H 1S -0.00937 -0.00162 0.00487 0.00379 0.00577 53 18 H 1S 0.00758 0.00165 -0.00259 -0.00305 -0.01250 54 19 O 1S -0.00065 0.00129 -0.00112 0.00113 -0.00186 55 1PX 0.01087 0.00657 -0.00872 0.00265 -0.01066 56 1PY 0.00533 0.00035 -0.00092 -0.00443 0.01116 57 1PZ 0.00410 0.00937 -0.01084 -0.00586 0.01434 46 47 48 49 50 46 1PY 1.03563 47 1PZ -0.00001 1.09417 48 13 H 1S -0.00569 -0.00694 0.83925 49 14 H 1S 0.00279 -0.00099 0.00368 0.84309 50 15 H 1S 0.35703 -0.32913 0.03314 -0.00187 0.83733 51 16 H 1S 0.39747 0.58893 -0.00225 0.00691 0.00709 52 17 H 1S -0.00065 -0.00614 0.00679 -0.00256 0.00056 53 18 H 1S -0.00219 0.01145 -0.00035 0.00019 0.00591 54 19 O 1S -0.00447 0.00292 0.00117 -0.00037 -0.00091 55 1PX -0.00639 0.01184 -0.00296 0.00039 0.00041 56 1PY 0.01713 -0.01483 -0.00306 0.00101 0.00453 57 1PZ 0.01886 -0.01765 0.00240 -0.00053 0.00219 51 52 53 54 55 51 16 H 1S 0.83919 52 17 H 1S -0.00001 0.83579 53 18 H 1S -0.00207 -0.00797 0.85036 54 19 O 1S 0.00037 0.00254 -0.00314 1.88315 55 1PX 0.00039 -0.00294 0.01311 0.02959 1.71651 56 1PY 0.00001 -0.00562 0.00664 0.25259 -0.10972 57 1PZ 0.00062 -0.00066 -0.01599 -0.09778 -0.00301 56 57 56 1PY 1.39308 57 1PZ 0.11452 1.66011 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10952 2 1PX 0.00000 0.98879 3 1PY 0.00000 0.00000 0.95485 4 1PZ 0.00000 0.00000 0.00000 1.04236 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13416 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.09516 7 1PY 0.00000 1.04214 8 1PZ 0.00000 0.00000 1.14226 9 3 C 1S 0.00000 0.00000 0.00000 1.10024 10 1PX 0.00000 0.00000 0.00000 0.00000 0.80924 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95993 12 1PZ 0.00000 0.97415 13 4 C 1S 0.00000 0.00000 1.12905 14 1PX 0.00000 0.00000 0.00000 1.03663 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07576 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00905 17 5 H 1S 0.00000 0.85104 18 6 H 1S 0.00000 0.00000 0.82106 19 7 C 1S 0.00000 0.00000 0.00000 1.10897 20 1PX 0.00000 0.00000 0.00000 0.00000 0.97992 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.97832 22 1PZ 0.00000 0.97858 23 8 C 1S 0.00000 0.00000 1.08589 24 1PX 0.00000 0.00000 0.00000 0.93099 25 1PY 0.00000 0.00000 0.00000 0.00000 0.95030 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.94754 27 9 S 1S 0.00000 1.85390 28 1PX 0.00000 0.00000 0.99800 29 1PY 0.00000 0.00000 0.00000 0.80248 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.80452 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1D 0 0.04955 32 1D+1 0.00000 0.05342 33 1D-1 0.00000 0.00000 0.07313 34 1D+2 0.00000 0.00000 0.00000 0.07030 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.11759 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 10 O 1S 1.88041 37 1PX 0.00000 1.36721 38 1PY 0.00000 0.00000 1.71258 39 1PZ 0.00000 0.00000 0.00000 1.61224 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 1.12109 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PX 1.02869 42 1PY 0.00000 1.11185 43 1PZ 0.00000 0.00000 1.05137 44 12 C 1S 0.00000 0.00000 0.00000 1.12049 45 1PX 0.00000 0.00000 0.00000 0.00000 1.10764 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PY 1.03563 47 1PZ 0.00000 1.09417 48 13 H 1S 0.00000 0.00000 0.83925 49 14 H 1S 0.00000 0.00000 0.00000 0.84309 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83733 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83919 52 17 H 1S 0.00000 0.83579 53 18 H 1S 0.00000 0.00000 0.85036 54 19 O 1S 0.00000 0.00000 0.00000 1.88315 55 1PX 0.00000 0.00000 0.00000 0.00000 1.71651 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.39308 57 1PZ 0.00000 1.66011 Gross orbital populations: 1 1 1 C 1S 1.10952 2 1PX 0.98879 3 1PY 0.95485 4 1PZ 1.04236 5 2 C 1S 1.13416 6 1PX 1.09516 7 1PY 1.04214 8 1PZ 1.14226 9 3 C 1S 1.10024 10 1PX 0.80924 11 1PY 0.95993 12 1PZ 0.97415 13 4 C 1S 1.12905 14 1PX 1.03663 15 1PY 1.07576 16 1PZ 1.00905 17 5 H 1S 0.85104 18 6 H 1S 0.82106 19 7 C 1S 1.10897 20 1PX 0.97992 21 1PY 0.97832 22 1PZ 0.97858 23 8 C 1S 1.08589 24 1PX 0.93099 25 1PY 0.95030 26 1PZ 0.94754 27 9 S 1S 1.85390 28 1PX 0.99800 29 1PY 0.80248 30 1PZ 0.80452 31 1D 0 0.04955 32 1D+1 0.05342 33 1D-1 0.07313 34 1D+2 0.07030 35 1D-2 0.11759 36 10 O 1S 1.88041 37 1PX 1.36721 38 1PY 1.71258 39 1PZ 1.61224 40 11 C 1S 1.12109 41 1PX 1.02869 42 1PY 1.11185 43 1PZ 1.05137 44 12 C 1S 1.12049 45 1PX 1.10764 46 1PY 1.03563 47 1PZ 1.09417 48 13 H 1S 0.83925 49 14 H 1S 0.84309 50 15 H 1S 0.83733 51 16 H 1S 0.83919 52 17 H 1S 0.83579 53 18 H 1S 0.85036 54 19 O 1S 1.88315 55 1PX 1.71651 56 1PY 1.39308 57 1PZ 1.66011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095517 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413726 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843557 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250493 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851044 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821063 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.045779 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.914722 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.822891 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.572438 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.312995 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.357924 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839248 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843090 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837331 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839194 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.835789 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850359 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 S 0.000000 10 O 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.652842 Mulliken charges: 1 1 C -0.095517 2 C -0.413726 3 C 0.156443 4 C -0.250493 5 H 0.148956 6 H 0.178937 7 C -0.045779 8 C 0.085278 9 S 1.177109 10 O -0.572438 11 C -0.312995 12 C -0.357924 13 H 0.160752 14 H 0.156910 15 H 0.162669 16 H 0.160806 17 H 0.164211 18 H 0.149641 19 O -0.652842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054124 2 C -0.234789 3 C 0.305399 4 C -0.086282 7 C -0.045779 8 C 0.085278 9 S 1.177109 10 O -0.572438 11 C 0.004668 12 C -0.034449 19 O -0.652842 APT charges: 1 1 C -0.095517 2 C -0.413726 3 C 0.156443 4 C -0.250493 5 H 0.148956 6 H 0.178937 7 C -0.045779 8 C 0.085278 9 S 1.177109 10 O -0.572438 11 C -0.312995 12 C -0.357924 13 H 0.160752 14 H 0.156910 15 H 0.162669 16 H 0.160806 17 H 0.164211 18 H 0.149641 19 O -0.652842 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054124 2 C -0.234789 3 C 0.305399 4 C -0.086282 7 C -0.045779 8 C 0.085278 9 S 1.177109 10 O -0.572438 11 C 0.004668 12 C -0.034449 19 O -0.652842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1055 Y= -1.5585 Z= 3.1218 Tot= 3.6602 N-N= 3.528840336187D+02 E-N=-6.338428509121D+02 KE=-3.453727748740D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.999085 2 O -1.112487 -0.981175 3 O -1.038660 -0.956227 4 O -1.011929 -1.000548 5 O -0.983652 -0.946550 6 O -0.902933 -0.878589 7 O -0.865634 -0.847376 8 O -0.798893 -0.727835 9 O -0.781764 -0.749973 10 O -0.711253 -0.715706 11 O -0.645823 -0.621758 12 O -0.637414 -0.551193 13 O -0.612837 -0.594907 14 O -0.597576 -0.545208 15 O -0.556854 -0.514590 16 O -0.547883 -0.456043 17 O -0.527907 -0.491691 18 O -0.518985 -0.510557 19 O -0.504746 -0.471607 20 O -0.494082 -0.420176 21 O -0.472677 -0.400291 22 O -0.466957 -0.399062 23 O -0.452830 -0.421826 24 O -0.433210 -0.421765 25 O -0.409317 -0.345905 26 O -0.397338 -0.289722 27 O -0.387826 -0.366187 28 O -0.359941 -0.363841 29 O -0.321810 -0.279245 30 V -0.009073 -0.213030 31 V -0.001550 -0.249590 32 V 0.017743 -0.190495 33 V 0.034637 -0.195806 34 V 0.041524 -0.142024 35 V 0.063437 -0.236774 36 V 0.113922 -0.216594 37 V 0.116394 -0.147269 38 V 0.127109 -0.230152 39 V 0.135549 -0.201922 40 V 0.136107 -0.215286 41 V 0.148377 -0.241374 42 V 0.183348 -0.238111 43 V 0.188898 -0.256777 44 V 0.201564 -0.211831 45 V 0.202721 -0.185711 46 V 0.203935 -0.171193 47 V 0.204268 -0.195779 48 V 0.206969 -0.171012 49 V 0.209757 -0.162883 50 V 0.211861 -0.216242 51 V 0.213564 -0.224535 52 V 0.221278 -0.246538 53 V 0.223960 -0.241733 54 V 0.228134 -0.129269 55 V 0.232126 -0.121844 56 V 0.235231 -0.247632 57 V 0.267517 -0.036192 Total kinetic energy from orbitals=-3.453727748740D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.976 8.765 86.540 12.508 11.315 66.956 This type of calculation cannot be archived. DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 3 minutes 23.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:39:19 2018.