Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1316. 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 17-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.12384 0.17028 0. C -1.10779 -0.15015 0.57162 C -2.15802 0.78242 0.5588 C -1.96518 2.04193 -0.04003 C -0.72475 2.35045 -0.61908 C 0.31681 1.42208 -0.59575 H -3.58374 -0.63689 1.35898 H 0.93446 -0.55696 0.01203 H -1.25743 -1.12907 1.02326 C -3.48241 0.43991 1.13764 C -3.05081 3.07785 -0.06337 H -0.57277 3.31894 -1.09451 H 1.27617 1.66851 -1.04683 H -3.02307 3.70088 0.85645 H -3.65549 0.97187 2.09175 H -2.98006 3.73593 -0.95526 O -4.39446 2.57767 -0.10879 S -4.77897 0.95132 -0.05755 O -4.50153 0.26137 -1.31248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.104 estimate D2E/DX2 ! ! R14 R(10,15) 1.106 estimate D2E/DX2 ! ! R15 R(10,18) 1.836 estimate D2E/DX2 ! ! R16 R(11,14) 1.1113 estimate D2E/DX2 ! ! R17 R(11,16) 1.1107 estimate D2E/DX2 ! ! R18 R(11,17) 1.4345 estimate D2E/DX2 ! ! R19 R(17,18) 1.672 estimate D2E/DX2 ! ! R20 R(18,19) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9467 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9522 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2565 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8653 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8769 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6984 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6657 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.6145 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5566 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6715 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7681 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4389 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9207 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6399 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9473 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0278 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0235 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.6357 estimate D2E/DX2 ! ! A20 A(3,10,15) 111.395 estimate D2E/DX2 ! ! A21 A(3,10,18) 108.1633 estimate D2E/DX2 ! ! A22 A(7,10,15) 106.3687 estimate D2E/DX2 ! ! A23 A(7,10,18) 109.7174 estimate D2E/DX2 ! ! A24 A(15,10,18) 108.486 estimate D2E/DX2 ! ! A25 A(4,11,14) 110.8585 estimate D2E/DX2 ! ! A26 A(4,11,16) 112.0491 estimate D2E/DX2 ! ! A27 A(4,11,17) 115.938 estimate D2E/DX2 ! ! A28 A(14,11,16) 109.3237 estimate D2E/DX2 ! ! A29 A(14,11,17) 104.1863 estimate D2E/DX2 ! ! A30 A(16,11,17) 103.9359 estimate D2E/DX2 ! ! A31 A(11,17,18) 123.6158 estimate D2E/DX2 ! ! A32 A(10,18,17) 97.3826 estimate D2E/DX2 ! ! A33 A(10,18,19) 107.0954 estimate D2E/DX2 ! ! A34 A(17,18,19) 112.9528 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3192 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2664 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9491 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.3635 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0613 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6191 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.5685 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0107 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.3128 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.6239 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.2727 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.9616 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0712 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.2095 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.2578 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.4615 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -11.8073 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 107.6195 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -133.241 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 166.5052 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -74.068 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 45.0715 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.4519 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.2768 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.8496 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.4216 estimate D2E/DX2 ! ! D27 D(3,4,11,14) 87.547 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -150.0154 estimate D2E/DX2 ! ! D29 D(3,4,11,17) -30.9408 estimate D2E/DX2 ! ! D30 D(5,4,11,14) -91.7392 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 30.6985 estimate D2E/DX2 ! ! D32 D(5,4,11,17) 149.773 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4486 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9936 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.2809 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.2769 estimate D2E/DX2 ! ! D37 D(3,10,18,17) -59.282 estimate D2E/DX2 ! ! D38 D(3,10,18,19) 57.5424 estimate D2E/DX2 ! ! D39 D(7,10,18,17) 177.4975 estimate D2E/DX2 ! ! D40 D(7,10,18,19) -65.6781 estimate D2E/DX2 ! ! D41 D(15,10,18,17) 61.6818 estimate D2E/DX2 ! ! D42 D(15,10,18,19) 178.5062 estimate D2E/DX2 ! ! D43 D(4,11,17,18) 3.2105 estimate D2E/DX2 ! ! D44 D(14,11,17,18) -118.8863 estimate D2E/DX2 ! ! D45 D(16,11,17,18) 126.6328 estimate D2E/DX2 ! ! D46 D(11,17,18,10) 37.3981 estimate D2E/DX2 ! ! D47 D(11,17,18,19) -74.7362 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123839 0.170279 0.000000 2 6 0 -1.107786 -0.150147 0.571615 3 6 0 -2.158023 0.782417 0.558796 4 6 0 -1.965178 2.041926 -0.040032 5 6 0 -0.724752 2.350450 -0.619075 6 6 0 0.316807 1.422076 -0.595752 7 1 0 -3.583737 -0.636892 1.358976 8 1 0 0.934457 -0.556962 0.012028 9 1 0 -1.257426 -1.129067 1.023256 10 6 0 -3.482413 0.439910 1.137641 11 6 0 -3.050808 3.077855 -0.063366 12 1 0 -0.572768 3.318943 -1.094510 13 1 0 1.276170 1.668512 -1.046827 14 1 0 -3.023074 3.700881 0.856452 15 1 0 -3.655493 0.971870 2.091747 16 1 0 -2.980065 3.735928 -0.955264 17 8 0 -4.394465 2.577672 -0.108794 18 16 0 -4.778969 0.951321 -0.057546 19 8 0 -4.501530 0.261367 -1.312480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.427727 1.404577 0.000000 4 C 2.805113 2.431957 1.407887 0.000000 5 C 2.420022 2.795969 2.429068 1.403259 0.000000 6 C 1.399697 2.421590 2.804804 2.429093 1.395445 7 H 4.030442 2.643330 2.165037 3.428268 4.583742 8 H 1.089094 2.156245 3.414136 3.894202 3.406510 9 H 2.154819 1.088419 2.163462 3.418580 3.884332 10 C 3.791040 2.511455 1.485389 2.501074 3.786939 11 C 4.305392 3.820803 2.540312 1.500762 2.499693 12 H 3.405481 3.885460 3.417663 2.163678 1.089549 13 H 2.160652 3.407363 3.893183 3.414588 2.156780 14 H 4.806425 4.310438 3.058487 2.162165 3.046823 15 H 4.393325 3.171835 2.151336 2.923468 4.223539 16 H 4.822925 4.575846 3.419263 2.176531 2.668147 17 O 5.120786 4.325068 2.944536 2.488612 3.711982 18 S 4.964964 3.884155 2.697733 3.017805 4.325454 19 O 4.808840 3.903416 3.043878 3.350014 4.371399 6 7 8 9 10 6 C 0.000000 7 H 4.824371 0.000000 8 H 2.160435 4.715372 0.000000 9 H 3.407011 2.401389 2.480774 0.000000 10 C 4.289915 1.103974 4.665780 2.724948 0.000000 11 C 3.790233 4.013280 5.394434 4.700549 2.930436 12 H 2.153650 5.543840 4.303347 4.973779 4.662335 13 H 1.088383 5.892493 2.488107 4.304742 5.378241 14 H 4.296121 4.402630 5.874039 5.145263 3.305146 15 H 4.817105 1.769242 5.265947 3.362489 1.106009 16 H 4.043826 4.984143 5.889655 5.527224 3.936539 17 O 4.875307 3.625610 6.183683 4.986228 2.637322 18 S 5.145698 2.440806 5.909568 4.230533 1.836048 19 O 5.007726 2.964100 5.654550 4.232396 2.659618 11 12 13 14 15 11 C 0.000000 12 H 2.694822 0.000000 13 H 4.655769 2.478864 0.000000 14 H 1.111304 3.155333 5.122157 0.000000 15 H 3.073325 5.016391 5.887041 3.061602 0.000000 16 H 1.110651 2.447109 4.732666 1.812565 4.168992 17 O 1.434455 4.015780 5.819156 2.018418 2.822598 18 S 2.740205 4.936907 6.177196 3.388014 2.425300 19 O 3.405508 4.983117 5.952516 4.326703 3.579016 16 17 18 19 16 H 0.000000 17 O 2.014596 0.000000 18 S 3.434529 1.671971 0.000000 19 O 3.809860 2.612583 1.458721 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823427 -0.914152 0.155666 2 6 0 -1.608998 -1.421603 -0.306908 3 6 0 -0.509641 -0.567286 -0.492362 4 6 0 -0.635849 0.804736 -0.202922 5 6 0 -1.859739 1.302797 0.269479 6 6 0 -2.950166 0.449673 0.443887 7 1 0 0.839637 -2.205279 -0.921094 8 1 0 -3.672355 -1.581279 0.298447 9 1 0 -1.511200 -2.484776 -0.518461 10 6 0 0.796239 -1.102692 -0.955393 11 6 0 0.504434 1.760065 -0.401385 12 1 0 -1.960532 2.361454 0.506547 13 1 0 -3.896326 0.843224 0.810595 14 1 0 0.513955 2.154481 -1.440299 15 1 0 1.001446 -0.815133 -2.003466 16 1 0 0.466371 2.609037 0.313699 17 8 0 1.818720 1.214583 -0.220385 18 16 0 2.114369 -0.397426 0.110536 19 8 0 1.795277 -0.763603 1.486022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720900 0.7881615 0.6593768 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.335502855243 -1.727496175176 0.294165781408 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.040566203646 -2.686439458385 -0.579971854979 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.963081549311 -1.072014241672 -0.930428841881 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.201580082092 1.520731016586 -0.383467887075 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.514397660713 2.461928831347 0.509240682707 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.575005238138 0.849759681537 0.838824074812 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.586684882977 -4.167373431232 -1.740616325489 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.939745752892 -2.988184707823 0.563982210561 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.855753404738 -4.695545208712 -0.979749343550 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.504674380089 -2.083785642215 -1.805432023630 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.953241853650 3.326041519747 -0.758508305315 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.704867674702 4.462501675512 0.957234711580 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.362989350041 1.593463017079 1.531802048727 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.971233758787 4.071378584052 -2.721770586014 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 39 - 39 1.892458305149 -1.540377458262 -3.786002413446 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 40 - 40 0.881313905315 4.930365586856 0.592804347085 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 O17 Shell 17 SP 6 bf 41 - 44 3.436882846699 2.295228469883 -0.416466939178 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 S18 Shell 18 SPD 6 bf 45 - 53 3.995577886361 -0.751025687697 0.208882378213 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 O19 Shell 19 SP 6 bf 54 - 57 3.392582563400 -1.442999750498 2.808175382034 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5166929049 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) = -0.772089552230E-01 A.U. after 22 cycles NFock= 21 Conv=0.48D-08 -V/T= 0.9978 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.03879 0.31539 -0.19849 -0.10293 0.37635 2 1PX 0.02194 0.09701 -0.04158 0.05713 0.03212 3 1PY 0.00956 0.07478 -0.03667 -0.10402 0.00178 4 1PZ -0.00437 -0.01678 0.00614 -0.03642 -0.00979 5 2 C 1S 0.07680 0.32294 -0.16513 0.21084 0.25499 6 1PX 0.03218 -0.00439 0.03383 0.14502 -0.12127 7 1PY 0.03038 0.12373 -0.04252 0.00397 0.00505 8 1PZ -0.00084 0.02150 -0.01827 -0.04451 0.03820 9 3 C 1S 0.19458 0.34956 -0.04125 0.38891 -0.09619 10 1PX 0.05638 -0.10114 0.08502 0.08821 -0.08684 11 1PY 0.01967 0.05662 0.05000 -0.11833 -0.14884 12 1PZ 0.00798 0.03381 -0.01973 -0.05006 0.00393 13 4 C 1S 0.15491 0.37769 0.06916 -0.05804 -0.39549 14 1PX 0.04274 -0.07702 0.13681 0.08760 -0.02962 15 1PY -0.03902 -0.05921 0.06419 -0.17607 -0.08998 16 1PZ -0.00762 0.00820 -0.02403 -0.06267 0.00664 17 5 C 1S 0.05697 0.34203 -0.09841 -0.30887 -0.19515 18 1PX 0.02430 0.02682 0.05761 0.04201 -0.16311 19 1PY -0.02306 -0.11714 0.05820 0.02391 -0.04633 20 1PZ -0.00957 -0.03182 -0.00511 -0.00847 0.04527 21 6 C 1S 0.03573 0.31781 -0.18348 -0.29507 0.18297 22 1PX 0.02043 0.11109 -0.03774 -0.04991 -0.04416 23 1PY -0.00580 -0.04053 0.03609 -0.03473 -0.14213 24 1PZ -0.00691 -0.04202 0.01860 0.00899 -0.01203 25 7 H 1S 0.08334 0.02787 -0.00767 0.19464 -0.01522 26 8 H 1S 0.00834 0.08982 -0.06508 -0.03931 0.15807 27 9 H 1S 0.02611 0.09301 -0.05304 0.10820 0.10442 28 10 C 1S 0.23713 0.08122 0.03029 0.44594 -0.06248 29 1PX 0.02371 -0.08406 0.00719 -0.09486 0.03072 30 1PY 0.05884 0.02476 0.04057 0.01500 -0.02363 31 1PZ 0.07846 -0.00228 -0.01661 0.01393 -0.00404 32 11 C 1S 0.13840 0.17023 0.36039 -0.16165 -0.27354 33 1PX 0.03384 -0.04594 0.14918 -0.02104 0.20559 34 1PY -0.07554 -0.04640 -0.08137 -0.02183 -0.00200 35 1PZ 0.01619 0.00655 0.01613 -0.02699 0.00384 36 12 H 1S 0.01624 0.10327 -0.01907 -0.13359 -0.10110 37 13 H 1S 0.00741 0.09044 -0.05954 -0.11856 0.07470 38 14 H 1S 0.04504 0.06658 0.13794 -0.06159 -0.12117 39 15 H 1S 0.08259 0.03725 0.02934 0.18717 -0.02675 40 16 H 1S 0.04193 0.06477 0.13037 -0.08934 -0.12504 41 17 O 1S 0.28674 0.04790 0.62553 -0.17032 0.43314 42 1PX -0.06856 -0.05933 -0.19119 0.05577 0.05897 43 1PY -0.12483 0.03424 -0.00036 -0.04990 -0.09655 44 1PZ 0.03415 -0.02235 -0.02804 -0.01730 0.01975 45 18 S 1S 0.57343 -0.16796 -0.05309 0.02659 0.08318 46 1PX -0.18068 0.00706 -0.02524 -0.06852 0.01271 47 1PY 0.00907 0.03230 0.17731 -0.05010 0.14032 48 1PZ 0.17273 -0.12590 -0.18236 -0.16482 -0.05021 49 1D 0 0.04642 -0.02785 -0.04171 -0.02203 -0.01828 50 1D+1 -0.00803 0.01164 0.01764 0.02248 0.00243 51 1D-1 -0.03035 0.01488 0.01052 0.01860 -0.00605 52 1D+2 -0.01174 0.00535 -0.01145 0.00945 -0.02365 53 1D-2 0.00447 -0.00419 -0.01567 0.00949 -0.00717 54 19 O 1S 0.47865 -0.25615 -0.33197 -0.23449 -0.09930 55 1PX 0.03300 -0.02938 -0.03627 -0.03361 -0.00041 56 1PY 0.07716 -0.02919 -0.00915 -0.03138 0.01706 57 1PZ -0.26288 0.10949 0.11418 0.04293 0.01596 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 1 1 C 1S 0.16989 0.27188 0.26244 -0.05532 0.20893 2 1PX 0.10191 -0.13743 -0.02773 0.15718 -0.07409 3 1PY -0.15996 0.06583 -0.10310 -0.21822 -0.12488 4 1PZ -0.06100 0.05361 -0.00962 -0.08697 -0.00472 5 2 C 1S 0.34551 -0.12297 -0.03926 0.32048 -0.14930 6 1PX -0.05209 -0.13262 -0.23153 -0.06169 -0.21539 7 1PY -0.00055 -0.06397 0.00271 -0.18307 -0.01257 8 1PZ 0.01351 0.02908 0.07557 -0.01228 0.05115 9 3 C 1S 0.07489 -0.19303 -0.16120 -0.25310 -0.12622 10 1PX -0.15117 0.19073 -0.00128 -0.08267 0.11633 11 1PY -0.03962 -0.07803 0.20599 -0.26096 0.12342 12 1PZ 0.03225 -0.07522 0.05511 -0.01390 -0.05461 13 4 C 1S 0.02668 -0.18255 0.23770 -0.13988 0.16362 14 1PX 0.12862 0.17100 0.06496 -0.14600 -0.15110 15 1PY 0.00846 0.14586 0.07414 0.30332 0.05242 16 1PZ -0.04357 -0.03746 -0.00945 0.10265 0.05281 17 5 C 1S -0.30932 -0.13755 -0.13249 0.31339 0.11180 18 1PX 0.11909 -0.12389 0.21328 0.04145 0.23510 19 1PY 0.02668 0.02521 -0.00370 0.18038 0.01846 20 1PZ -0.03193 0.04041 -0.06723 0.02102 -0.07044 21 6 C 1S -0.28324 0.24965 -0.17780 -0.18813 -0.20468 22 1PX -0.04487 -0.12301 -0.02666 0.12724 0.08330 23 1PY -0.14700 -0.12008 -0.20097 0.17251 -0.14030 24 1PZ -0.01336 0.01473 -0.02880 -0.00641 -0.05254 25 7 H 1S -0.10166 0.17164 -0.11247 0.12374 0.16663 26 8 H 1S 0.08225 0.16479 0.16596 -0.02447 0.17948 27 9 H 1S 0.15214 -0.02694 -0.04105 0.24964 -0.07714 28 10 C 1S -0.26096 0.32738 -0.12668 0.09283 0.24588 29 1PX -0.08940 0.08035 0.17921 0.12730 0.02550 30 1PY -0.02482 -0.04386 0.10276 -0.13030 -0.09303 31 1PZ 0.00391 -0.04209 0.05287 -0.02629 -0.19548 32 11 C 1S 0.29790 0.32566 0.02520 0.07284 -0.19853 33 1PX 0.03505 0.01379 -0.24014 -0.03425 0.01501 34 1PY 0.03577 0.08800 -0.06865 0.12857 -0.10315 35 1PZ -0.00676 -0.03948 0.00165 0.02828 0.04944 36 12 H 1S -0.13454 -0.03367 -0.08266 0.24651 0.03863 37 13 H 1S -0.13803 0.15176 -0.11405 -0.11384 -0.18172 38 14 H 1S 0.13886 0.18010 -0.00249 0.04491 -0.14359 39 15 H 1S -0.13011 0.17204 -0.05209 0.05156 0.21435 40 16 H 1S 0.13760 0.16293 -0.01149 0.10597 -0.12046 41 17 O 1S -0.03996 -0.24067 -0.19236 -0.00988 0.20683 42 1PX -0.14976 -0.16741 0.10767 0.03657 0.05966 43 1PY 0.20094 0.15141 -0.28472 -0.01873 0.09291 44 1PZ -0.02207 -0.06617 0.04776 0.01340 -0.01936 45 18 S 1S -0.22251 0.00795 0.35015 0.15177 -0.29712 46 1PX 0.05611 -0.07149 -0.02059 0.00508 -0.00106 47 1PY -0.06075 -0.17853 0.09497 -0.02703 -0.02839 48 1PZ 0.18549 -0.07078 -0.11446 -0.05803 -0.01110 49 1D 0 0.02962 0.01206 -0.02341 -0.00319 0.00671 50 1D+1 -0.02319 0.01484 0.01149 0.00597 0.00561 51 1D-1 -0.01077 0.01948 0.00232 0.00736 0.00313 52 1D+2 0.01404 0.02817 -0.01680 -0.00666 -0.00350 53 1D-2 -0.00424 0.01284 -0.00615 0.00658 0.00744 54 19 O 1S 0.29132 -0.02801 -0.32223 -0.11932 0.30769 55 1PX 0.02086 -0.01789 0.00584 0.01219 -0.03203 56 1PY 0.00053 -0.04206 0.04363 -0.00283 -0.06215 57 1PZ -0.00101 -0.01522 -0.08311 -0.04581 0.17358 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 1 1 C 1S -0.01634 -0.04394 0.06564 -0.14794 0.07911 2 1PX 0.22499 0.03887 -0.20315 0.18031 0.23958 3 1PY 0.13193 0.28154 0.05865 0.11928 0.02091 4 1PZ -0.03986 0.01496 0.11120 -0.00573 -0.06156 5 2 C 1S -0.05145 -0.00926 -0.09743 0.13778 -0.03221 6 1PX -0.07156 0.15463 0.18515 -0.02245 -0.17053 7 1PY 0.23884 0.15511 0.04439 -0.19487 0.21822 8 1PZ 0.07876 -0.06579 0.01961 0.01275 0.09285 9 3 C 1S -0.07894 -0.03201 0.09506 -0.20780 0.04336 10 1PX -0.16264 -0.18182 0.04110 -0.06427 0.13270 11 1PY 0.08481 -0.15890 -0.16577 0.03851 -0.02854 12 1PZ 0.10262 -0.07639 0.10410 0.10115 -0.04455 13 4 C 1S -0.06494 -0.00212 0.01750 0.16379 -0.19068 14 1PX -0.20311 -0.11453 -0.07734 0.15203 0.15276 15 1PY -0.14762 0.17595 0.05864 0.09809 -0.03101 16 1PZ 0.05719 -0.03247 0.22024 0.10867 0.04624 17 5 C 1S 0.00091 -0.12164 0.00716 -0.13431 0.03483 18 1PX 0.01970 0.12993 0.21951 0.02456 -0.20402 19 1PY -0.24668 -0.14400 0.06632 -0.25652 0.05535 20 1PZ -0.04392 -0.11210 0.03020 0.01158 0.12432 21 6 C 1S -0.07062 0.06366 -0.04037 0.15704 -0.04721 22 1PX 0.28187 -0.00386 -0.09862 -0.02977 0.26676 23 1PY -0.09113 -0.20516 -0.17950 0.03639 0.00379 24 1PZ -0.09965 -0.06061 0.04067 0.05135 -0.05667 25 7 H 1S 0.06035 0.13212 0.12064 0.12922 -0.15154 26 8 H 1S -0.17747 -0.15626 0.12513 -0.22501 -0.10404 27 9 H 1S -0.18726 -0.08270 -0.06589 0.20305 -0.19396 28 10 C 1S 0.02795 0.04666 0.00635 0.02162 0.05163 29 1PX 0.25742 -0.01497 -0.13106 0.19414 -0.12621 30 1PY -0.07228 -0.18349 -0.18462 -0.16200 0.24050 31 1PZ 0.03625 -0.22000 0.22645 -0.06390 -0.09496 32 11 C 1S -0.00887 0.10825 -0.03837 0.00488 0.06933 33 1PX 0.26722 -0.22736 0.03967 -0.07673 -0.02041 34 1PY 0.09816 0.26266 0.11272 -0.28911 0.10201 35 1PZ -0.03258 -0.06311 0.41935 0.29174 0.28522 36 12 H 1S -0.16148 -0.17346 0.04335 -0.24554 0.09345 37 13 H 1S -0.23488 -0.02918 0.00267 0.12021 -0.19926 38 14 H 1S 0.03707 0.15869 -0.25522 -0.25906 -0.12183 39 15 H 1S 0.01102 0.12651 -0.18944 0.04478 0.10856 40 16 H 1S 0.01756 0.16275 0.21598 -0.02947 0.21918 41 17 O 1S -0.01753 0.08720 0.04474 -0.05733 -0.12716 42 1PX -0.16919 0.37078 -0.02331 -0.22133 -0.08448 43 1PY 0.26658 -0.14092 0.18251 -0.10666 -0.15134 44 1PZ -0.10890 0.07116 0.29420 0.16608 0.28282 45 18 S 1S 0.14037 0.01167 0.02147 -0.07911 -0.06594 46 1PX -0.03523 0.17939 -0.01266 -0.08754 -0.08653 47 1PY -0.26570 0.19159 -0.06898 0.01357 0.22386 48 1PZ -0.05227 0.02040 0.13565 -0.03924 0.02116 49 1D 0 0.02365 -0.00555 -0.00616 -0.02113 -0.01822 50 1D+1 0.00771 -0.00417 -0.01553 0.00473 0.00157 51 1D-1 0.01157 -0.00567 0.01955 0.02167 0.03073 52 1D+2 0.03058 -0.04244 0.00767 -0.01109 -0.00158 53 1D-2 0.01938 -0.00185 0.01072 -0.01357 -0.02282 54 19 O 1S -0.15091 0.08023 -0.18417 0.08039 0.07079 55 1PX 0.01715 0.08874 0.01835 -0.08540 -0.08761 56 1PY -0.08369 0.06953 0.02756 -0.01781 0.15117 57 1PZ -0.15825 0.10450 -0.16160 0.10323 0.14082 16 17 18 19 20 O O O O O Eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 1 1 C 1S 0.05001 0.00585 -0.04387 -0.04105 -0.00525 2 1PX 0.03290 0.06819 0.04316 -0.20427 -0.28269 3 1PY 0.17057 0.02741 -0.20523 0.12911 -0.24632 4 1PZ 0.08327 -0.02464 0.03343 0.05818 0.06492 5 2 C 1S -0.02325 0.06962 0.01147 0.03915 -0.06164 6 1PX 0.11992 0.08016 -0.08404 0.20780 0.17475 7 1PY 0.08733 0.38004 -0.05983 -0.17739 0.06507 8 1PZ 0.08825 0.02285 0.12935 -0.14144 -0.02036 9 3 C 1S -0.01013 0.03913 0.03104 -0.00256 0.02554 10 1PX 0.07400 -0.34831 0.03093 -0.03695 -0.23647 11 1PY -0.24575 -0.00275 0.18523 -0.10749 0.01363 12 1PZ 0.12635 0.07471 0.19199 -0.07622 0.09390 13 4 C 1S -0.07568 -0.01288 0.02762 -0.04861 -0.04645 14 1PX 0.02800 0.06819 -0.02638 -0.26833 -0.13735 15 1PY 0.17621 -0.00159 -0.22110 0.06095 -0.16553 16 1PZ 0.08279 0.00211 0.08493 0.10294 0.03868 17 5 C 1S 0.03898 -0.04787 -0.05738 0.03779 0.04739 18 1PX 0.06602 0.09003 -0.03673 0.21520 -0.06148 19 1PY 0.05469 0.40497 -0.09744 -0.09199 -0.15780 20 1PZ 0.02948 0.06366 0.07814 -0.08442 0.01334 21 6 C 1S -0.01870 -0.04860 0.01295 0.00915 -0.06051 22 1PX 0.11239 -0.34115 -0.07713 -0.04310 0.06957 23 1PY -0.19663 -0.03348 0.19078 -0.16166 0.17303 24 1PZ -0.03142 0.10288 0.13267 -0.02906 0.03446 25 7 H 1S 0.05786 -0.01311 0.00115 -0.35781 0.16899 26 8 H 1S -0.05885 -0.05074 0.04719 0.04339 0.29363 27 9 H 1S -0.07689 -0.23015 0.02474 0.17183 -0.06238 28 10 C 1S -0.00331 -0.02844 0.03146 -0.02642 -0.03324 29 1PX -0.03081 0.28544 0.20026 0.09037 0.11136 30 1PY -0.07762 -0.00658 0.03810 0.49090 -0.25799 31 1PZ 0.41448 -0.17219 0.19516 -0.13593 -0.09928 32 11 C 1S 0.01551 -0.01926 0.01655 -0.03427 0.05549 33 1PX -0.06293 0.01938 -0.06580 0.15180 0.16035 34 1PY -0.11267 -0.09146 0.37793 0.12319 0.05570 35 1PZ -0.17306 0.08652 0.10335 0.09008 -0.07598 36 12 H 1S 0.05517 0.26722 -0.07584 -0.07212 -0.08505 37 13 H 1S -0.13819 0.20724 0.13975 -0.01795 -0.02487 38 14 H 1S 0.08923 -0.09380 0.03978 -0.04637 0.10480 39 15 H 1S -0.28507 0.13811 -0.07909 0.18063 0.01874 40 16 H 1S -0.12901 -0.01106 0.27070 0.08985 0.01865 41 17 O 1S -0.02987 -0.01999 0.09287 -0.07630 -0.17795 42 1PX -0.06648 -0.10709 0.35977 -0.14772 -0.28397 43 1PY -0.23612 -0.03353 0.07513 0.00282 -0.24918 44 1PZ -0.19663 -0.05212 0.01942 -0.06872 0.07270 45 18 S 1S -0.06983 0.04519 0.02127 0.05730 0.00460 46 1PX -0.22667 0.00502 -0.06688 -0.12534 -0.06837 47 1PY 0.02297 -0.07586 -0.05922 -0.01341 0.23847 48 1PZ -0.19342 -0.13107 -0.23160 -0.15901 0.01319 49 1D 0 -0.06563 -0.00519 -0.05436 -0.00061 -0.00792 50 1D+1 0.00120 0.01618 0.01614 0.01262 -0.01349 51 1D-1 -0.00442 0.00164 0.02546 0.01043 0.04549 52 1D+2 -0.00642 -0.00654 -0.00084 0.02758 -0.00952 53 1D-2 0.00769 -0.00548 0.03954 -0.00578 -0.03344 54 19 O 1S 0.18354 0.08010 0.17965 0.08473 0.03611 55 1PX -0.28714 -0.01336 -0.18367 -0.14556 -0.11047 56 1PY -0.12065 -0.11653 -0.18409 -0.04345 0.29114 57 1PZ 0.21431 0.08765 0.23452 0.09435 0.14480 21 22 23 24 25 O O O O O Eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 1 1 C 1S 0.00497 -0.02412 0.00503 -0.00837 0.00297 2 1PX 0.07730 0.23058 -0.10168 0.13933 -0.09187 3 1PY -0.01988 0.00330 0.31066 0.09962 -0.02823 4 1PZ 0.38434 0.05175 0.07965 -0.12397 -0.06756 5 2 C 1S 0.00107 0.03406 0.00140 -0.00408 0.02955 6 1PX 0.14211 -0.13624 0.09847 -0.19913 0.11139 7 1PY -0.09153 0.00869 -0.29036 -0.08830 0.08841 8 1PZ 0.30410 0.15811 -0.08114 -0.00657 -0.02721 9 3 C 1S 0.00718 -0.05159 -0.00483 0.00259 -0.00908 10 1PX 0.07638 0.08411 -0.07338 0.17076 -0.05742 11 1PY -0.05215 0.02399 0.29169 0.10542 -0.12522 12 1PZ 0.24140 0.06430 0.07716 -0.01781 0.07664 13 4 C 1S -0.00424 0.02162 0.00455 -0.01170 0.04427 14 1PX 0.11828 -0.15234 0.14585 -0.20843 0.17313 15 1PY -0.05397 0.00187 -0.29162 -0.11721 0.16422 16 1PZ 0.28498 0.08782 -0.11474 0.02293 0.00305 17 5 C 1S 0.01389 -0.02391 0.00578 0.00714 -0.00979 18 1PX 0.09339 0.22881 -0.13002 0.17248 -0.10835 19 1PY -0.04466 0.04203 0.29114 0.10096 -0.03922 20 1PZ 0.36212 0.01747 0.07948 -0.11308 -0.04214 21 6 C 1S -0.00183 0.01091 -0.00367 0.00087 0.01006 22 1PX 0.15981 -0.21544 0.11822 -0.21374 0.05348 23 1PY -0.11891 -0.03383 -0.30341 -0.07871 0.08095 24 1PZ 0.35752 0.16950 -0.10730 -0.06016 -0.12028 25 7 H 1S -0.05147 -0.00644 0.09477 0.07095 -0.06864 26 8 H 1S 0.00528 -0.15671 -0.08181 -0.16453 0.07569 27 9 H 1S 0.03340 -0.02147 0.26239 0.05759 -0.04855 28 10 C 1S 0.00068 0.05039 -0.04548 0.06406 0.05779 29 1PX -0.02061 -0.05180 0.20086 -0.06814 0.21208 30 1PY 0.06663 0.03459 -0.13352 -0.03773 0.13044 31 1PZ -0.15361 -0.04378 -0.05194 0.21176 0.14466 32 11 C 1S 0.01871 -0.05856 -0.01471 -0.02964 -0.00002 33 1PX 0.01925 0.05234 0.02488 0.22608 -0.11358 34 1PY -0.04741 0.08738 0.07331 0.10541 -0.16267 35 1PZ -0.07080 -0.18468 -0.02867 -0.00997 0.06781 36 12 H 1S 0.02832 0.00365 0.26995 0.05621 -0.04581 37 13 H 1S -0.04939 0.19366 -0.20999 0.11666 -0.04542 38 14 H 1S 0.05076 0.13265 0.03935 0.02298 -0.11260 39 15 H 1S 0.12311 0.05850 0.01394 -0.14043 -0.01911 40 16 H 1S -0.04950 -0.07509 0.03258 0.04247 -0.07057 41 17 O 1S -0.01802 0.00234 -0.00225 -0.11631 0.04917 42 1PX 0.02130 0.05283 0.08172 -0.20786 0.20756 43 1PY -0.01866 0.10469 0.07337 -0.06301 0.38704 44 1PZ -0.17905 0.01131 0.09909 -0.03185 -0.17344 45 18 S 1S 0.03612 -0.15409 -0.00971 0.12115 0.06394 46 1PX 0.20865 -0.27759 -0.04813 0.17382 0.01945 47 1PY 0.02572 0.13643 0.03459 0.10887 -0.03861 48 1PZ 0.02460 0.17451 0.00784 -0.06394 -0.07111 49 1D 0 0.03865 0.05198 0.00370 0.00382 0.08961 50 1D+1 0.03598 -0.08034 -0.02355 0.09546 0.03696 51 1D-1 -0.02006 0.04335 0.04459 0.06643 0.15139 52 1D+2 -0.00144 0.04302 0.01055 0.01903 0.10718 53 1D-2 -0.01755 0.02435 0.01369 -0.03417 0.04117 54 19 O 1S -0.00265 -0.10743 -0.00124 0.06867 0.01792 55 1PX 0.31705 -0.38656 -0.14543 0.41180 0.06825 56 1PY 0.04145 0.43159 0.14376 0.22942 0.58356 57 1PZ 0.03978 -0.22709 0.01334 0.37945 0.22080 26 27 28 29 30 O O O O V Eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 0.00063 1 1 C 1S -0.00259 -0.00315 -0.00437 -0.00995 -0.00343 2 1PX 0.03415 0.04863 -0.14977 -0.01372 0.13613 3 1PY -0.03852 -0.03237 0.08106 -0.00446 -0.08065 4 1PZ 0.16798 0.19308 -0.43893 0.05638 0.45380 5 2 C 1S 0.01885 0.00438 0.01103 0.02216 0.00523 6 1PX 0.08573 0.16853 -0.00077 -0.00332 -0.07563 7 1PY 0.00689 -0.09012 0.01899 0.03761 0.05082 8 1PZ 0.14607 0.50757 -0.08116 -0.16352 -0.25632 9 3 C 1S -0.01281 -0.00275 -0.01484 -0.02120 -0.02848 10 1PX -0.01898 0.06598 0.08688 -0.11893 -0.09008 11 1PY -0.06125 -0.03539 -0.06742 0.05368 0.03509 12 1PZ 0.02702 0.31209 0.39845 -0.12969 -0.21022 13 4 C 1S -0.00726 -0.01159 -0.01343 -0.02443 0.01283 14 1PX -0.06073 -0.05923 0.13235 -0.05137 0.16253 15 1PY 0.08404 0.01198 -0.09564 0.01367 -0.07139 16 1PZ -0.14889 -0.17282 0.48413 -0.12907 0.44298 17 5 C 1S 0.01626 -0.00690 0.00511 -0.01226 0.01284 18 1PX -0.00208 -0.16568 0.04275 0.00447 -0.07846 19 1PY 0.00719 0.09965 -0.02060 -0.01618 0.05614 20 1PZ -0.08992 -0.49672 0.11585 0.09340 -0.30526 21 6 C 1S -0.00483 -0.00078 -0.00291 -0.00125 0.00001 22 1PX 0.01032 -0.09706 -0.11228 0.06497 -0.04827 23 1PY -0.00527 0.05801 0.06345 -0.03325 0.02671 24 1PZ 0.06427 -0.32478 -0.35146 0.18281 -0.15317 25 7 H 1S -0.07084 -0.02014 -0.03954 -0.01210 0.03263 26 8 H 1S 0.01630 0.00531 0.00629 0.01544 0.00249 27 9 H 1S -0.01653 0.00747 0.00286 0.00883 -0.00392 28 10 C 1S 0.04982 0.01877 0.03854 0.11643 -0.01567 29 1PX 0.12452 0.03953 0.07342 0.28394 -0.03300 30 1PY 0.12498 0.03729 0.07068 0.11287 -0.03235 31 1PZ 0.08345 -0.05100 -0.03910 0.22183 -0.02235 32 11 C 1S -0.00913 -0.00617 0.00968 -0.03117 0.04734 33 1PX -0.00756 -0.02458 -0.02084 -0.12105 0.14458 34 1PY -0.08815 0.04825 0.01053 0.10188 -0.07314 35 1PZ -0.26028 0.08567 -0.15592 0.01135 0.01064 36 12 H 1S -0.00962 0.00236 0.00263 -0.00014 -0.00140 37 13 H 1S 0.00682 -0.00522 -0.00023 -0.00885 0.00113 38 14 H 1S 0.19955 -0.07080 0.16479 -0.00363 0.04831 39 15 H 1S 0.00865 0.07372 0.09230 -0.05132 -0.03371 40 16 H 1S -0.22886 0.08577 -0.08592 0.07067 -0.05935 41 17 O 1S 0.01901 0.01283 0.01402 0.07507 -0.11067 42 1PX -0.03433 -0.03335 0.05202 0.00059 0.16471 43 1PY 0.20193 -0.12302 -0.05940 -0.19443 0.16693 44 1PZ 0.74659 -0.12366 0.13796 -0.02030 -0.04862 45 18 S 1S 0.04353 -0.12916 -0.13814 -0.37824 0.07146 46 1PX -0.01130 -0.07212 -0.07812 -0.44781 -0.23855 47 1PY -0.05939 0.02837 0.02986 -0.01297 0.26618 48 1PZ 0.00585 0.05720 0.08703 0.10232 0.04825 49 1D 0 -0.06063 0.03947 0.01321 0.11054 -0.00630 50 1D+1 0.05757 0.01983 0.03385 0.14095 0.04201 51 1D-1 0.09650 -0.05236 -0.03104 -0.04877 -0.01238 52 1D+2 0.00021 -0.02515 -0.03378 -0.06535 0.00759 53 1D-2 0.00144 -0.00717 -0.00070 0.01105 0.04561 54 19 O 1S 0.01188 -0.01652 -0.01995 -0.03069 -0.01883 55 1PX 0.09291 0.12637 0.14950 0.46265 0.08392 56 1PY -0.10868 -0.01614 -0.09138 0.05739 -0.15425 57 1PZ 0.18161 -0.10932 -0.08010 -0.14111 0.06260 31 32 33 34 35 V V V V V Eigenvalues -- 0.00461 0.01189 0.03006 0.05317 0.09012 1 1 C 1S -0.00100 -0.00166 0.00008 -0.00570 -0.00668 2 1PX -0.02121 -0.08805 0.01803 0.02353 0.11598 3 1PY 0.01362 0.05195 -0.01159 -0.01370 -0.06950 4 1PZ -0.05675 -0.26988 0.04644 0.09668 0.39988 5 2 C 1S 0.01231 0.00772 0.01986 0.02365 0.00309 6 1PX -0.11204 0.07390 0.05032 0.01772 -0.12352 7 1PY 0.07930 -0.02385 0.00346 0.02275 0.06687 8 1PZ -0.40931 0.20154 0.07502 -0.02434 -0.37933 9 3 C 1S -0.00904 -0.05125 0.01367 -0.00751 -0.01257 10 1PX 0.15077 -0.02848 0.00108 -0.01659 0.08918 11 1PY -0.08427 -0.00914 0.00925 0.03659 -0.04992 12 1PZ 0.48189 0.07375 -0.16876 -0.05756 0.37831 13 4 C 1S -0.00193 0.03285 -0.02067 -0.01571 0.02445 14 1PX -0.02462 -0.04701 -0.00871 -0.01325 -0.09918 15 1PY 0.01336 0.07698 -0.00131 0.01058 0.07846 16 1PZ -0.08406 -0.28724 -0.01415 -0.00125 -0.32352 17 5 C 1S 0.00771 0.00699 0.02527 -0.00406 -0.02331 18 1PX -0.11902 0.06650 0.06964 0.02326 0.08950 19 1PY 0.07415 -0.03687 -0.03442 -0.01572 -0.05775 20 1PZ -0.40311 0.18904 0.11296 0.08458 0.36621 21 6 C 1S -0.00405 -0.00096 -0.00386 0.00004 0.00854 22 1PX 0.14151 0.02292 -0.04805 -0.03656 -0.11413 23 1PY -0.08837 -0.00865 0.02300 0.02457 0.07539 24 1PZ 0.46919 0.06982 -0.14176 -0.12058 -0.38630 25 7 H 1S -0.00840 0.04141 0.04728 -0.00384 -0.01241 26 8 H 1S 0.00171 0.00311 0.00475 0.00775 0.00300 27 9 H 1S -0.00198 -0.00065 -0.00235 0.00494 -0.00125 28 10 C 1S 0.05574 -0.01529 0.16308 0.14827 -0.02596 29 1PX 0.08091 -0.05342 0.29870 0.22875 -0.07745 30 1PY 0.04614 -0.03711 0.13341 0.12946 -0.02840 31 1PZ 0.05759 -0.04122 0.24931 0.18053 -0.02865 32 11 C 1S 0.02604 0.04591 0.08385 -0.01214 -0.04620 33 1PX 0.06188 0.18393 0.18803 -0.04361 -0.08497 34 1PY -0.03348 -0.07962 -0.11209 0.01614 0.07024 35 1PZ 0.01539 0.03051 0.03403 -0.01138 -0.03576 36 12 H 1S -0.00172 0.00063 -0.00037 -0.00164 0.00268 37 13 H 1S 0.00224 0.00106 0.00728 -0.00151 -0.00950 38 14 H 1S -0.02317 -0.09361 0.00146 -0.02239 -0.07395 39 15 H 1S 0.07439 0.01677 -0.06329 0.06955 0.05944 40 16 H 1S 0.00444 -0.00667 -0.00995 0.03622 0.01709 41 17 O 1S -0.04056 -0.16563 -0.10678 0.04486 0.01401 42 1PX 0.01294 0.14895 0.06719 -0.04769 -0.09994 43 1PY 0.01237 0.29894 -0.01308 -0.10544 0.07156 44 1PZ -0.01835 -0.11632 0.06763 -0.14618 -0.00092 45 18 S 1S -0.04180 0.13892 -0.20633 0.00090 0.02977 46 1PX 0.17931 -0.30991 0.45418 0.23452 -0.02687 47 1PY 0.16717 0.50371 0.38337 -0.02158 0.06988 48 1PZ 0.06774 0.15465 -0.18367 0.69544 -0.08276 49 1D 0 -0.00331 -0.03051 0.16137 -0.28866 0.04476 50 1D+1 -0.00919 0.06852 -0.05964 0.16550 -0.03580 51 1D-1 -0.01961 -0.01518 -0.08101 0.11190 -0.01368 52 1D+2 0.03298 0.04767 0.05611 0.03832 0.04276 53 1D-2 0.03241 0.07493 0.11991 0.01798 -0.00847 54 19 O 1S 0.00881 -0.04331 0.12004 -0.15016 0.01673 55 1PX -0.05241 0.09272 -0.07901 -0.20242 0.02857 56 1PY -0.06217 -0.28196 -0.04358 -0.11113 -0.01657 57 1PZ -0.06511 0.11350 -0.36362 0.21979 -0.01836 36 37 38 39 40 V V V V V Eigenvalues -- 0.11516 0.12388 0.13862 0.16081 0.16983 1 1 C 1S -0.00285 0.07507 -0.03386 0.07243 -0.01085 2 1PX 0.03136 0.13594 -0.09288 -0.00906 0.24235 3 1PY -0.04998 -0.03542 0.16508 0.17102 -0.01806 4 1PZ 0.03588 -0.03986 0.05841 0.04425 -0.07529 5 2 C 1S -0.01861 0.03380 0.11586 -0.01852 0.03854 6 1PX -0.03041 0.19949 0.02261 0.00148 0.37672 7 1PY -0.03009 0.03583 0.16344 0.14384 0.14607 8 1PZ -0.06135 -0.06741 0.02258 0.00465 -0.09553 9 3 C 1S -0.02504 0.13261 -0.21915 0.34417 -0.32293 10 1PX 0.06469 0.40000 -0.23526 0.22609 0.09038 11 1PY -0.16646 -0.06414 0.30656 0.36039 0.20880 12 1PZ 0.04818 -0.10760 0.12395 0.04013 0.02409 13 4 C 1S -0.07224 0.14377 0.15904 -0.33734 -0.24739 14 1PX -0.05370 0.38524 0.15464 -0.28098 0.06740 15 1PY -0.17449 0.18101 0.32912 0.30062 -0.22620 16 1PZ -0.16563 -0.09667 -0.00902 0.10365 -0.05565 17 5 C 1S 0.09472 0.03753 -0.08008 0.02611 0.01925 18 1PX 0.11571 0.21665 -0.01754 -0.02930 0.29349 19 1PY -0.09214 0.02607 0.12212 0.14136 -0.06073 20 1PZ 0.03554 -0.05472 0.03726 0.05465 -0.10515 21 6 C 1S -0.02339 0.07577 0.01432 -0.07094 -0.01250 22 1PX -0.04281 0.12502 0.04878 -0.02520 0.18544 23 1PY -0.05116 0.07839 0.17509 0.17144 -0.00366 24 1PZ -0.05903 -0.02919 0.01414 0.02918 -0.05682 25 7 H 1S -0.09057 -0.04701 0.11702 0.13049 0.23856 26 8 H 1S -0.01819 0.05547 0.07730 0.03984 0.23392 27 9 H 1S -0.04120 -0.04270 0.10229 0.20251 0.05511 28 10 C 1S -0.03979 -0.16930 0.12977 -0.11919 0.02826 29 1PX 0.02240 0.31668 -0.32120 0.16439 -0.13425 30 1PY -0.06147 -0.15563 0.18619 0.00783 0.22169 31 1PZ -0.02666 -0.17129 0.15118 -0.17062 -0.07001 32 11 C 1S 0.25057 -0.21588 -0.09884 0.18254 0.04364 33 1PX 0.40292 0.29801 0.40556 -0.05758 -0.17004 34 1PY -0.39945 0.29299 0.14332 -0.14469 -0.12244 35 1PZ 0.09145 -0.07853 -0.00910 0.09354 -0.05327 36 12 H 1S 0.04532 -0.04470 -0.09086 -0.21324 0.10078 37 13 H 1S 0.04042 0.05712 -0.06248 -0.04414 0.23131 38 14 H 1S 0.03141 -0.02454 0.01277 0.00628 -0.04389 39 15 H 1S 0.03993 -0.07561 0.06552 -0.13042 -0.15014 40 16 H 1S 0.11676 0.00594 -0.01916 -0.11105 0.09634 41 17 O 1S -0.09769 -0.01659 -0.04293 -0.01398 0.02220 42 1PX 0.44183 -0.02327 0.11151 0.08090 -0.00988 43 1PY -0.20388 -0.04939 -0.12111 0.00352 0.03220 44 1PZ 0.05974 0.00863 0.04275 -0.00721 0.00553 45 18 S 1S -0.05836 -0.00244 -0.03606 0.00485 0.00754 46 1PX -0.06579 -0.02914 0.03499 -0.03719 -0.00009 47 1PY -0.27932 -0.02028 -0.12010 -0.02498 -0.01128 48 1PZ 0.04070 0.01956 -0.01940 0.01566 -0.00755 49 1D 0 -0.10723 -0.00558 -0.07219 -0.00168 0.00753 50 1D+1 0.00583 0.00227 -0.01197 0.00038 -0.00640 51 1D-1 -0.03825 0.00621 -0.08017 -0.00389 -0.00140 52 1D+2 -0.23012 -0.07934 -0.07918 -0.06377 0.09182 53 1D-2 -0.01549 -0.03306 -0.03529 -0.01725 -0.03913 54 19 O 1S -0.02030 -0.00714 0.00538 -0.00825 -0.00029 55 1PX 0.00216 -0.00161 -0.00503 0.00053 0.00483 56 1PY 0.10845 0.00521 0.06801 0.00492 -0.00537 57 1PZ 0.04926 0.01548 -0.00563 0.01922 0.00147 41 42 43 44 45 V V V V V Eigenvalues -- 0.17444 0.17879 0.18103 0.18814 0.19308 1 1 C 1S 0.11565 -0.17200 0.14349 -0.09578 -0.12715 2 1PX -0.10639 -0.05208 0.34857 -0.12539 -0.11825 3 1PY 0.45130 -0.19981 -0.08407 0.05435 0.02731 4 1PZ 0.11216 -0.02444 -0.12619 0.04070 0.04350 5 2 C 1S -0.01674 -0.14673 -0.20244 0.23712 0.14847 6 1PX -0.19944 -0.24269 0.31071 0.07515 -0.07191 7 1PY 0.04341 -0.15216 -0.12043 0.26145 0.10552 8 1PZ 0.07589 0.05324 -0.10271 0.04556 0.03381 9 3 C 1S -0.03771 0.31440 -0.00974 -0.11967 -0.06423 10 1PX -0.03668 -0.29544 -0.00737 0.20492 0.07494 11 1PY -0.21021 0.10700 0.11130 0.24360 0.01025 12 1PZ -0.04839 0.09042 -0.02047 -0.07787 0.00560 13 4 C 1S -0.03085 -0.35859 0.06845 -0.16812 -0.08473 14 1PX 0.06323 0.24507 -0.22320 0.12621 0.11342 15 1PY -0.26396 0.13695 0.07536 -0.00409 -0.07050 16 1PZ -0.05134 -0.03912 0.07492 0.00257 -0.13603 17 5 C 1S -0.04992 0.06649 -0.23470 0.28591 0.10077 18 1PX 0.32134 0.37651 -0.06007 -0.06269 0.10698 19 1PY 0.17726 -0.00174 0.18488 -0.22387 -0.10504 20 1PZ -0.07112 -0.11980 0.05538 -0.03514 -0.02134 21 6 C 1S -0.07487 0.20599 0.06891 -0.17831 -0.01070 22 1PX 0.16722 0.23338 0.16605 -0.21462 -0.01965 23 1PY 0.52207 -0.13055 0.03626 -0.14076 -0.04558 24 1PZ 0.04715 -0.09221 -0.04455 0.04348 -0.01277 25 7 H 1S -0.17671 0.01970 -0.27801 -0.28157 0.00037 26 8 H 1S 0.09907 -0.02881 0.13400 0.00631 0.02215 27 9 H 1S 0.11344 0.00245 0.00604 0.08056 -0.00571 28 10 C 1S 0.01800 -0.05963 -0.02746 -0.03830 -0.01109 29 1PX 0.00816 -0.03985 -0.05546 -0.03862 -0.00056 30 1PY -0.13491 -0.01944 -0.25395 -0.29326 -0.01301 31 1PZ 0.07625 0.14098 0.26745 0.23153 0.00271 32 11 C 1S -0.00966 0.08259 0.01330 0.05862 -0.12769 33 1PX -0.10199 -0.01451 -0.00428 -0.05592 -0.05091 34 1PY -0.06541 0.06670 -0.03295 0.02927 0.05968 35 1PZ -0.03835 -0.04176 0.16774 -0.14731 0.58878 36 12 H 1S -0.10695 0.01062 -0.00645 -0.01328 0.04254 37 13 H 1S 0.00145 0.13507 0.10052 -0.00609 0.01171 38 14 H 1S -0.00793 -0.12304 0.15639 -0.18350 0.58550 39 15 H 1S 0.10755 0.19900 0.37159 0.33466 0.01206 40 16 H 1S 0.08719 -0.09333 -0.10947 0.03979 -0.33642 41 17 O 1S 0.01253 0.00272 -0.00979 0.00906 0.00471 42 1PX -0.03079 0.00036 0.00974 -0.02382 -0.01770 43 1PY 0.02158 -0.00145 -0.00048 0.01364 0.00442 44 1PZ -0.00406 0.00554 -0.01643 0.01097 -0.06662 45 18 S 1S 0.00328 -0.00470 -0.00400 -0.00226 0.00685 46 1PX 0.00004 0.00360 -0.00649 -0.01445 -0.00331 47 1PY 0.02933 0.00275 0.01806 0.02203 0.00738 48 1PZ -0.00711 -0.00905 -0.02041 -0.03388 0.01477 49 1D 0 0.01722 -0.01617 -0.03731 -0.05078 -0.00408 50 1D+1 -0.01518 -0.02369 -0.06906 -0.14095 -0.00420 51 1D-1 0.04288 -0.01059 -0.01679 0.01714 -0.03743 52 1D+2 0.04680 0.00031 -0.00588 0.03662 0.06000 53 1D-2 0.03869 0.01530 0.06631 0.04181 -0.00822 54 19 O 1S 0.00292 0.00284 0.00533 0.00852 -0.00547 55 1PX 0.00866 0.00737 0.02434 0.04438 0.00148 56 1PY -0.01707 0.00584 0.00699 -0.00037 -0.00470 57 1PZ -0.00720 -0.00266 -0.00160 -0.00582 0.01354 46 47 48 49 50 V V V V V Eigenvalues -- 0.20037 0.20229 0.20957 0.21105 0.21653 1 1 C 1S 0.41158 0.18197 -0.00681 -0.08358 -0.04467 2 1PX 0.07362 -0.02131 0.04955 0.01361 0.02379 3 1PY 0.06030 -0.05886 0.08012 0.09003 0.01396 4 1PZ -0.00497 -0.00280 0.00199 0.00885 -0.00565 5 2 C 1S -0.24457 -0.10043 -0.30435 0.00452 0.04739 6 1PX 0.13216 0.03974 -0.11474 -0.08226 0.01168 7 1PY -0.10924 -0.04839 0.22359 0.06662 0.01297 8 1PZ -0.06434 -0.01878 0.06676 0.04418 0.00020 9 3 C 1S -0.01564 0.08715 0.11572 0.03623 -0.01531 10 1PX -0.13447 -0.04109 -0.07764 0.13524 0.06502 11 1PY -0.10150 0.00868 -0.05347 -0.14953 0.01039 12 1PZ 0.02299 0.00141 0.02625 -0.09512 -0.02411 13 4 C 1S -0.00616 -0.05364 0.03428 0.09034 -0.02622 14 1PX 0.15014 0.08595 0.03825 -0.09221 0.00863 15 1PY -0.09146 0.09128 0.16021 -0.03355 -0.02966 16 1PZ -0.07086 -0.00810 0.01464 0.03478 0.00359 17 5 C 1S 0.29216 0.15742 -0.15961 -0.23371 0.04026 18 1PX -0.07462 -0.02899 -0.10919 -0.01007 0.01601 19 1PY -0.07732 0.01654 -0.33725 -0.16481 0.01094 20 1PZ 0.01654 0.01122 -0.03190 -0.03401 -0.00644 21 6 C 1S -0.37746 -0.08380 -0.25368 0.06212 0.04703 22 1PX -0.09089 -0.05953 0.07365 -0.04312 -0.06218 23 1PY 0.05856 0.00064 -0.05289 0.08849 0.00006 24 1PZ 0.03108 0.01724 -0.03433 0.03214 0.02073 25 7 H 1S 0.15214 0.23364 -0.11134 0.39154 0.11768 26 8 H 1S -0.23729 -0.19223 0.07259 0.12106 0.05776 27 9 H 1S 0.06645 0.01978 0.45600 0.05035 -0.03197 28 10 C 1S -0.07115 -0.22260 0.06808 -0.37921 -0.20126 29 1PX -0.03249 0.00357 0.01151 0.11187 -0.06346 30 1PY 0.12830 0.10084 -0.06315 0.19133 -0.00620 31 1PZ 0.06101 0.11528 -0.05767 0.16836 0.11124 32 11 C 1S 0.18334 -0.39831 -0.13145 0.09527 -0.07839 33 1PX 0.00032 0.01051 0.06120 -0.00790 -0.07285 34 1PY 0.23629 -0.29122 -0.03338 0.06940 -0.05172 35 1PZ 0.07651 -0.03227 -0.01266 -0.01221 -0.02712 36 12 H 1S -0.15761 -0.16070 0.39623 0.32236 -0.03728 37 13 H 1S 0.20170 0.01731 0.27161 -0.12679 -0.08764 38 14 H 1S -0.12015 0.30496 0.07897 -0.09308 0.03543 39 15 H 1S 0.07398 0.20725 -0.07536 0.30532 0.21629 40 16 H 1S -0.31838 0.48504 0.10363 -0.11042 0.08987 41 17 O 1S 0.00430 0.00128 -0.00469 -0.00625 -0.00158 42 1PX 0.00096 -0.01953 -0.01271 0.01031 -0.05915 43 1PY -0.00385 0.01105 -0.00945 0.03797 0.09636 44 1PZ -0.00327 0.00281 0.00023 0.00536 0.02286 45 18 S 1S -0.00146 -0.00711 0.00574 -0.00842 0.05090 46 1PX 0.01012 -0.02701 0.01484 -0.03689 0.05649 47 1PY -0.01378 0.00965 0.00501 0.00115 0.00754 48 1PZ 0.00231 -0.00788 0.00210 -0.00173 -0.02669 49 1D 0 -0.02479 -0.01452 0.09476 -0.17607 0.31129 50 1D+1 0.03826 -0.14207 0.13914 -0.25296 0.68763 51 1D-1 -0.10425 0.08677 0.07216 -0.20597 -0.27380 52 1D+2 -0.05733 0.20581 -0.04602 -0.00584 -0.34781 53 1D-2 -0.03032 -0.04481 0.04839 -0.13230 0.08155 54 19 O 1S -0.00178 0.00141 -0.00013 -0.00338 -0.00927 55 1PX -0.01399 0.04646 -0.03371 0.05610 -0.17150 56 1PY 0.02629 -0.02961 -0.01551 0.04098 0.04235 57 1PZ 0.00898 -0.00210 -0.00992 0.03272 0.02516 51 52 53 54 55 V V V V V Eigenvalues -- 0.22071 0.22261 0.22379 0.22715 0.23756 1 1 C 1S -0.35161 -0.01887 -0.05807 -0.08425 -0.00508 2 1PX 0.25258 0.17160 0.14490 -0.26650 -0.00100 3 1PY 0.24516 -0.01078 -0.17907 -0.23228 0.00063 4 1PZ -0.03540 -0.05386 -0.07668 0.03917 0.00139 5 2 C 1S -0.01518 -0.14583 -0.31549 0.02956 0.00351 6 1PX -0.18168 0.03526 0.01568 -0.04771 -0.00347 7 1PY -0.08930 0.05102 0.26679 0.33256 0.00619 8 1PZ 0.04021 -0.00621 0.03960 0.07408 -0.00177 9 3 C 1S 0.06991 -0.01548 -0.04727 -0.13438 -0.00731 10 1PX -0.04919 -0.02754 -0.06707 0.16018 0.01361 11 1PY -0.14239 -0.05091 -0.12423 -0.11978 -0.01699 12 1PZ -0.01082 0.00840 -0.00328 -0.07558 0.00753 13 4 C 1S 0.09141 -0.00647 0.01443 0.16804 0.00820 14 1PX 0.01921 0.05915 0.07690 -0.12823 0.01193 15 1PY -0.00760 -0.04382 -0.11861 -0.12877 -0.01120 16 1PZ -0.00654 -0.03797 -0.04342 0.01835 -0.00491 17 5 C 1S 0.22558 0.06575 0.15256 -0.05492 0.00936 18 1PX -0.19326 0.04853 0.05878 -0.05068 -0.00030 19 1PY 0.14323 -0.03749 0.13528 0.30474 0.00207 20 1PZ 0.08854 -0.01844 0.00796 0.07288 0.00039 21 6 C 1S -0.19521 0.16063 0.25542 0.04508 -0.00170 22 1PX 0.00989 -0.24460 -0.20037 0.31973 -0.00139 23 1PY -0.24216 0.04528 -0.06228 -0.17084 -0.00467 24 1PZ -0.04928 0.08380 0.05155 -0.12946 -0.00034 25 7 H 1S 0.07582 0.10385 -0.09083 0.10653 0.09709 26 8 H 1S 0.53579 0.12696 0.04835 -0.23622 0.00280 27 9 H 1S -0.05294 0.13233 0.44374 0.25663 -0.00098 28 10 C 1S -0.05886 -0.12366 0.11147 -0.14465 -0.06455 29 1PX 0.03788 -0.07967 0.03681 0.00461 -0.03004 30 1PY 0.04864 0.04451 -0.00843 0.04193 0.08285 31 1PZ 0.00593 0.02678 -0.02813 0.04899 -0.06246 32 11 C 1S -0.02782 0.10163 -0.03743 0.08183 -0.03921 33 1PX 0.02591 0.07194 -0.04579 0.00885 -0.03436 34 1PY 0.02037 0.06996 0.00145 0.03466 0.01756 35 1PZ -0.01270 0.04699 -0.00388 0.00257 -0.00107 36 12 H 1S -0.30269 0.00164 -0.20304 -0.21461 -0.00854 37 13 H 1S 0.22994 -0.32952 -0.31476 0.28728 0.00164 38 14 H 1S 0.00203 -0.03857 0.01837 -0.05253 0.01736 39 15 H 1S 0.02283 0.09545 -0.08892 0.10864 -0.02038 40 16 H 1S 0.02436 -0.11762 0.02659 -0.06181 0.01382 41 17 O 1S -0.00092 0.01029 -0.00084 0.00089 0.01490 42 1PX -0.00088 0.06224 -0.03382 0.02031 -0.08986 43 1PY -0.00472 -0.13926 0.06446 -0.02805 -0.02709 44 1PZ -0.00077 -0.01687 0.00741 -0.00603 -0.00270 45 18 S 1S -0.00450 -0.02630 0.00983 -0.00606 0.01111 46 1PX -0.00649 -0.00742 0.00389 -0.00647 -0.01024 47 1PY 0.00169 -0.04035 0.01833 -0.00817 -0.04482 48 1PZ 0.00445 -0.00374 0.00578 -0.00326 -0.00791 49 1D 0 -0.01793 0.26105 -0.16877 0.08921 -0.14768 50 1D+1 -0.05250 0.09891 -0.08287 0.02375 -0.16979 51 1D-1 0.01834 0.68493 -0.37632 0.20381 0.02173 52 1D+2 0.01793 0.10071 0.00664 -0.04156 -0.21694 53 1D-2 -0.03807 0.06054 -0.03401 -0.01827 0.92331 54 19 O 1S -0.00025 0.00887 -0.00432 0.00167 -0.00395 55 1PX 0.01119 -0.00275 0.01075 -0.00319 0.06173 56 1PY -0.00408 -0.11072 0.05996 -0.03087 0.04755 57 1PZ -0.00017 -0.06859 0.03538 -0.01634 0.03816 56 57 V V Eigenvalues -- 0.24178 0.27440 1 1 C 1S -0.01455 0.00103 2 1PX -0.01619 0.00077 3 1PY 0.00178 -0.00059 4 1PZ 0.00507 -0.00051 5 2 C 1S 0.01304 -0.00111 6 1PX -0.01654 0.00179 7 1PY 0.01266 -0.00176 8 1PZ 0.00729 0.00001 9 3 C 1S 0.02540 -0.00539 10 1PX 0.04848 -0.01148 11 1PY -0.01785 0.00355 12 1PZ -0.01377 -0.00204 13 4 C 1S 0.03461 0.00616 14 1PX -0.02757 0.00184 15 1PY 0.01902 0.00440 16 1PZ 0.00696 -0.00026 17 5 C 1S -0.02761 -0.00123 18 1PX -0.02086 -0.00128 19 1PY 0.01140 0.00106 20 1PZ 0.00963 0.00057 21 6 C 1S -0.00400 0.00023 22 1PX 0.02321 0.00020 23 1PY -0.00744 0.00013 24 1PZ -0.00886 -0.00008 25 7 H 1S 0.01340 -0.01035 26 8 H 1S -0.00025 -0.00034 27 9 H 1S 0.00106 0.00014 28 10 C 1S -0.10063 0.04803 29 1PX -0.02154 0.02988 30 1PY -0.06510 0.02038 31 1PZ -0.06739 0.03680 32 11 C 1S 0.09816 0.02961 33 1PX 0.10915 0.04256 34 1PY 0.02169 0.00219 35 1PZ -0.01412 -0.00542 36 12 H 1S 0.00888 0.00063 37 13 H 1S 0.02135 -0.00008 38 14 H 1S -0.05929 -0.01216 39 15 H 1S 0.02565 -0.00701 40 16 H 1S -0.04872 -0.00833 41 17 O 1S 0.01905 0.01861 42 1PX 0.09227 0.02739 43 1PY -0.16871 -0.09248 44 1PZ 0.07883 0.03658 45 18 S 1S -0.02090 0.06447 46 1PX -0.03975 -0.00601 47 1PY -0.13012 -0.09588 48 1PZ -0.02589 0.23503 49 1D 0 -0.02514 0.74531 50 1D+1 0.32994 -0.39163 51 1D-1 -0.24261 -0.24725 52 1D+2 0.80450 0.06073 53 1D-2 0.24893 0.06893 54 19 O 1S 0.00099 -0.13251 55 1PX -0.00377 -0.06903 56 1PY 0.03590 -0.10050 57 1PZ 0.00025 0.31813 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10528 2 1PX -0.05719 1.02437 3 1PY -0.04074 0.04363 1.00492 4 1PZ 0.00841 -0.00587 -0.00787 0.97659 5 2 C 1S 0.29254 0.43410 -0.17091 -0.16581 1.10822 6 1PX -0.42369 -0.41388 0.21038 0.37081 0.00547 7 1PY 0.18798 0.20820 0.01990 -0.18043 -0.06678 8 1PZ 0.16228 0.37072 -0.18187 0.53127 -0.01552 9 3 C 1S -0.00344 -0.01782 -0.00278 0.00836 0.29913 10 1PX -0.00039 0.00511 -0.00651 -0.00040 -0.37256 11 1PY 0.00255 0.02241 0.00637 -0.00702 -0.29469 12 1PZ 0.00055 0.00584 0.00056 0.00629 0.06363 13 4 C 1S -0.02408 -0.01046 -0.01140 0.00172 -0.00767 14 1PX 0.01407 -0.02861 0.03240 -0.08678 0.00044 15 1PY 0.00840 0.02974 -0.01963 0.04813 0.01020 16 1PZ -0.00308 -0.08762 0.04505 -0.29260 0.00345 17 5 C 1S 0.00149 -0.00860 -0.00588 -0.00059 -0.02290 18 1PX -0.00008 0.00684 0.02082 0.00044 0.00192 19 1PY 0.01043 -0.00863 0.01748 0.00348 0.01582 20 1PZ 0.00215 -0.00136 -0.00295 0.01104 0.00347 21 6 C 1S 0.28934 -0.03707 0.48029 0.09806 0.00146 22 1PX 0.05161 0.14206 0.03467 0.16440 -0.00890 23 1PY -0.47771 0.04119 -0.59271 -0.24042 0.00514 24 1PZ -0.10429 0.16560 -0.23890 0.55963 0.00317 25 7 H 1S 0.00467 0.00622 -0.00031 -0.00363 -0.01573 26 8 H 1S 0.57089 -0.62270 -0.48956 0.10372 -0.01935 27 9 H 1S -0.01574 -0.01423 0.00239 0.00751 0.56974 28 10 C 1S 0.02415 0.03186 -0.01038 -0.01716 -0.01891 29 1PX -0.03552 -0.05028 0.02101 0.00875 0.03042 30 1PY 0.00717 0.01278 -0.00338 -0.00424 0.01796 31 1PZ 0.01222 0.01223 -0.00311 -0.02142 -0.00712 32 11 C 1S 0.00429 0.00000 0.00071 -0.00753 0.01967 33 1PX -0.00533 -0.00362 0.00043 -0.00893 -0.03034 34 1PY -0.00785 -0.00118 -0.00316 0.00766 -0.02505 35 1PZ 0.00100 0.00760 -0.00468 0.02184 0.00324 36 12 H 1S 0.04421 -0.00365 0.06244 0.01192 0.00893 37 13 H 1S -0.01811 -0.00134 -0.01915 -0.00211 0.04384 38 14 H 1S -0.00171 -0.01435 0.00702 -0.04160 -0.00050 39 15 H 1S -0.00146 -0.00053 -0.00048 0.00524 0.01958 40 16 H 1S -0.00128 0.00610 -0.00359 0.02450 -0.00645 41 17 O 1S -0.00015 0.00095 -0.00086 0.00626 0.00505 42 1PX 0.00231 -0.00765 0.00623 -0.02878 -0.00044 43 1PY 0.00172 0.00150 0.00014 -0.00260 0.00325 44 1PZ -0.00115 -0.00351 0.00159 -0.00408 0.00247 45 18 S 1S 0.00079 0.00345 -0.00252 0.00682 0.00416 46 1PX 0.00501 0.00937 -0.00351 0.00657 -0.02468 47 1PY 0.00137 0.00198 0.00041 -0.00887 -0.01276 48 1PZ 0.00315 0.00414 -0.00018 -0.00672 -0.01577 49 1D 0 -0.00245 -0.00369 0.00100 0.00262 0.00798 50 1D+1 -0.00116 -0.00220 0.00111 -0.00282 0.00677 51 1D-1 -0.00071 -0.00125 0.00038 0.00113 0.00469 52 1D+2 0.00186 0.00339 -0.00085 0.00034 -0.00060 53 1D-2 0.00010 -0.00100 0.00078 -0.00322 0.00186 54 19 O 1S -0.00049 -0.00070 0.00015 0.00074 0.00146 55 1PX -0.00142 -0.00424 0.00192 -0.00713 0.00707 56 1PY -0.00130 -0.00073 -0.00045 0.00801 0.00749 57 1PZ 0.00070 0.00129 -0.00078 -0.00039 0.00208 6 7 8 9 10 6 1PX 0.98561 7 1PY -0.01299 1.06835 8 1PZ 0.01357 0.01178 1.03208 9 3 C 1S 0.39320 0.30943 -0.06794 1.07875 10 1PX -0.29546 -0.37458 0.21891 -0.01158 0.92137 11 1PY -0.38716 -0.15930 -0.02446 0.00099 0.01715 12 1PZ 0.22228 -0.02433 0.57736 -0.00556 0.01180 13 4 C 1S -0.01237 -0.01999 0.00051 0.30460 -0.03366 14 1PX 0.00338 -0.01749 -0.00120 0.05385 0.15125 15 1PY 0.01777 0.02032 -0.00678 -0.47539 0.02780 16 1PZ 0.00870 0.00835 0.00864 -0.10853 0.15545 17 5 C 1S 0.00475 -0.01593 -0.00383 -0.00588 -0.00002 18 1PX -0.04675 0.01284 -0.08397 -0.01298 -0.00031 19 1PY 0.01191 -0.00155 0.05971 0.01447 0.01604 20 1PZ -0.08322 0.05358 -0.29250 0.00421 0.00292 21 6 C 1S 0.00284 -0.01075 -0.00285 -0.02481 0.01424 22 1PX 0.00926 0.00849 -0.00509 -0.01301 -0.02312 23 1PY -0.02108 0.01621 0.00907 0.00763 0.00347 24 1PZ -0.01248 0.00228 -0.00617 0.00712 -0.09068 25 7 H 1S -0.01700 -0.01513 -0.01333 0.00762 0.00925 26 8 H 1S 0.01660 -0.01088 -0.00557 0.04745 -0.04661 27 9 H 1S 0.07293 -0.77894 -0.15701 -0.01343 0.02418 28 10 C 1S -0.01739 0.00757 0.00600 0.24636 0.38536 29 1PX 0.02650 0.02360 -0.01652 -0.43722 -0.50020 30 1PY -0.00210 -0.00638 0.00839 0.17240 0.23992 31 1PZ -0.02198 0.00324 -0.03542 0.15115 0.23439 32 11 C 1S 0.02512 0.02040 0.00086 -0.00498 0.00214 33 1PX -0.03487 -0.03342 0.01227 0.02383 0.01358 34 1PY -0.03057 -0.02238 0.00094 0.01213 -0.01909 35 1PZ 0.00292 0.00478 -0.00556 0.00686 -0.00985 36 12 H 1S -0.00064 0.00420 0.00100 0.04540 -0.00268 37 13 H 1S -0.05427 0.02511 0.02056 0.00718 -0.00718 38 14 H 1S -0.00021 -0.00089 0.00146 0.00453 0.01388 39 15 H 1S 0.03814 0.00545 0.05676 0.00785 0.00175 40 16 H 1S -0.00853 -0.00660 -0.00158 0.03494 -0.01461 41 17 O 1S 0.00533 0.00720 -0.00592 -0.01214 -0.01125 42 1PX -0.00068 -0.00280 -0.00078 0.02702 0.02800 43 1PY 0.00180 -0.00060 -0.00067 0.01791 0.02317 44 1PZ 0.00164 0.00242 -0.00501 -0.00648 -0.00856 45 18 S 1S 0.00336 0.00282 -0.00554 0.01395 0.01498 46 1PX -0.00550 -0.02465 0.06204 -0.00553 -0.01854 47 1PY -0.01074 -0.01770 0.02635 0.01633 0.02655 48 1PZ -0.01266 -0.01337 0.02318 0.00739 0.01946 49 1D 0 0.00798 0.00573 -0.00708 -0.01473 -0.02448 50 1D+1 0.00159 0.00563 -0.01348 -0.00072 0.00572 51 1D-1 0.00345 0.00539 -0.00862 -0.00786 -0.00873 52 1D+2 -0.00157 -0.00221 0.00468 0.01317 0.02740 53 1D-2 0.00048 0.00253 -0.00459 -0.00127 0.00229 54 19 O 1S 0.00172 0.00109 -0.00100 -0.00336 -0.00474 55 1PX 0.00192 0.00554 -0.01511 0.01037 0.01150 56 1PY 0.00615 0.01038 -0.01501 -0.01802 -0.02005 57 1PZ -0.00052 0.00248 -0.00807 0.01404 0.01759 11 12 13 14 15 11 1PY 0.94390 12 1PZ -0.00951 0.95549 13 4 C 1S 0.48046 0.09503 1.10108 14 1PX 0.05053 0.16300 0.01621 0.98443 15 1PY -0.57585 -0.23019 0.00904 -0.01089 0.98574 16 1PZ -0.23867 0.56090 -0.00561 0.01949 -0.01371 17 5 C 1S -0.00391 0.00290 0.29796 -0.41751 0.17197 18 1PX -0.01356 0.00324 0.43587 -0.40794 0.21131 19 1PY 0.01264 -0.00366 -0.18039 0.20310 0.02568 20 1PZ 0.00552 -0.00122 -0.16861 0.36564 -0.18144 21 6 C 1S -0.00395 -0.00526 -0.00184 0.00293 -0.00050 22 1PX 0.00515 -0.09326 -0.01695 0.01012 -0.01743 23 1PY -0.02762 0.05480 -0.00254 0.01106 0.00250 24 1PZ 0.05065 -0.28821 0.00528 -0.00946 0.01321 25 7 H 1S -0.01730 0.00497 0.03671 -0.00042 -0.04852 26 8 H 1S -0.03950 0.00772 0.00675 -0.00612 -0.00310 27 9 H 1S 0.00305 -0.00565 0.04517 0.00791 -0.05924 28 10 C 1S -0.15629 -0.12076 -0.01261 -0.00344 0.02236 29 1PX 0.25096 0.26256 0.01995 0.01034 -0.02549 30 1PY -0.00954 -0.08482 -0.01972 0.01350 0.03333 31 1PZ -0.09538 0.08538 -0.00272 -0.00629 0.02636 32 11 C 1S -0.01258 0.00944 0.25124 0.34796 0.26604 33 1PX 0.03402 0.01458 -0.34643 -0.31914 -0.36148 34 1PY 0.02239 -0.00091 -0.33569 -0.41504 -0.23241 35 1PZ 0.00695 -0.03235 0.07336 0.10728 0.06181 36 12 H 1S 0.05916 0.01081 -0.01496 0.02708 -0.00300 37 13 H 1S 0.00267 0.00316 0.04648 -0.05374 0.02360 38 14 H 1S 0.00146 0.06866 -0.01005 -0.02409 -0.00806 39 15 H 1S 0.00457 -0.03951 0.00040 0.01729 -0.01359 40 16 H 1S 0.05242 -0.02760 -0.01138 -0.01389 -0.00787 41 17 O 1S -0.00682 -0.00718 0.02344 0.01211 0.03596 42 1PX 0.01004 0.04578 0.04666 0.05414 0.03459 43 1PY -0.00740 -0.00859 0.03590 0.02675 0.03093 44 1PZ 0.00336 0.01132 -0.00778 -0.00967 -0.00333 45 18 S 1S -0.00978 -0.02871 -0.00683 -0.00494 -0.00547 46 1PX -0.01241 -0.04291 0.02727 0.03907 -0.00164 47 1PY 0.00900 0.00907 -0.02330 -0.00872 -0.04330 48 1PZ -0.00584 0.01001 0.00444 0.00464 -0.01177 49 1D 0 0.00760 0.00430 0.00235 0.00193 0.00913 50 1D+1 0.00116 0.01034 -0.00911 -0.01193 0.00436 51 1D-1 -0.00046 0.00316 0.00700 0.00386 0.00979 52 1D+2 -0.00913 -0.00523 0.00806 0.01056 0.00981 53 1D-2 -0.00089 0.00869 0.00573 0.00712 0.00890 54 19 O 1S 0.00273 0.00030 -0.00047 0.00121 0.00056 55 1PX 0.00265 0.01159 -0.00991 -0.01682 0.00181 56 1PY 0.00079 -0.00017 0.01117 0.00979 0.01890 57 1PZ -0.00971 -0.00698 -0.00516 -0.01099 -0.00097 16 17 18 19 20 16 1PZ 1.04007 17 5 C 1S 0.16294 1.10515 18 1PX 0.36832 -0.01086 0.97072 19 1PY -0.18321 0.06826 -0.00396 1.06044 20 1PZ 0.50339 0.01705 0.00877 0.01296 0.98888 21 6 C 1S -0.00111 0.29248 -0.37787 -0.30806 0.05676 22 1PX -0.01300 0.39203 -0.30228 -0.38589 0.22748 23 1PY 0.00259 0.29583 -0.38738 -0.15975 -0.03817 24 1PZ -0.01792 -0.06645 0.22808 -0.04035 0.59947 25 7 H 1S -0.02573 -0.00470 -0.00623 0.00334 0.00241 26 8 H 1S 0.00151 0.04404 -0.04806 -0.04047 0.00657 27 9 H 1S -0.01347 0.00982 0.00102 -0.00486 -0.00235 28 10 C 1S 0.00318 0.01968 0.02656 -0.01398 -0.00959 29 1PX -0.02375 -0.03605 -0.04921 0.02177 0.01967 30 1PY 0.00931 0.01539 0.01905 -0.00799 -0.00679 31 1PZ -0.04064 0.00768 0.00813 -0.00434 -0.01116 32 11 C 1S -0.04712 -0.02757 -0.02165 -0.01257 0.01566 33 1PX 0.10427 0.00551 0.00229 -0.01034 0.01399 34 1PY 0.04815 0.00727 0.02559 -0.00342 -0.02152 35 1PZ 0.12160 -0.01598 -0.01739 0.00395 -0.02715 36 12 H 1S -0.00686 0.56979 -0.07112 0.77709 0.17156 37 13 H 1S 0.02130 -0.01944 0.01139 0.01475 0.00104 38 14 H 1S -0.02885 0.01412 0.03534 -0.01777 0.05522 39 15 H 1S 0.05999 0.00288 0.00439 -0.00221 0.00082 40 16 H 1S 0.02341 -0.01145 -0.01847 0.01531 -0.02897 41 17 O 1S -0.02277 0.00814 0.00788 0.00175 -0.01339 42 1PX -0.00556 -0.04154 -0.03450 0.00323 0.05760 43 1PY -0.00692 0.00383 0.00653 0.00037 0.00090 44 1PZ -0.01974 -0.00225 -0.00428 0.00042 0.00502 45 18 S 1S 0.00390 0.01011 0.01168 -0.00322 -0.00886 46 1PX 0.04394 -0.00148 -0.00451 0.00369 -0.00117 47 1PY 0.04348 -0.00083 0.00174 -0.00378 0.00684 48 1PZ 0.02037 -0.00007 0.00122 0.00048 0.00426 49 1D 0 -0.00672 -0.00237 -0.00344 0.00107 -0.00080 50 1D+1 -0.01196 0.00067 0.00151 -0.00104 0.00057 51 1D-1 -0.01199 0.00180 0.00104 0.00090 -0.00191 52 1D+2 0.00398 0.00360 0.00350 -0.00005 -0.00434 53 1D-2 -0.00449 -0.00307 -0.00307 0.00005 0.00362 54 19 O 1S -0.00081 -0.00125 -0.00186 0.00022 -0.00002 55 1PX -0.01672 -0.00166 0.00052 -0.00163 0.00677 56 1PY -0.01675 0.00157 -0.00190 0.00256 -0.01111 57 1PZ -0.00636 0.00624 0.00824 -0.00202 -0.00267 21 22 23 24 25 21 6 C 1S 1.10479 22 1PX -0.06333 1.04667 23 1PY 0.02342 -0.03207 0.99013 24 1PZ 0.02194 -0.01381 0.00478 1.02286 25 7 H 1S -0.00078 0.00184 -0.00361 0.00987 0.81078 26 8 H 1S -0.01899 -0.00413 0.02033 0.00629 -0.00393 27 9 H 1S 0.04405 0.00735 -0.06169 -0.01444 0.02148 28 10 C 1S 0.00450 0.00295 0.00149 0.00044 0.51136 29 1PX -0.00726 0.00151 0.00012 0.00930 0.02320 30 1PY 0.00528 0.00135 0.00024 -0.00598 -0.82638 31 1PZ 0.00395 0.01157 -0.00408 0.02740 0.05444 32 11 C 1S 0.02623 0.03221 0.02393 -0.01072 0.00735 33 1PX -0.02510 -0.03157 -0.02120 -0.00788 -0.00341 34 1PY -0.02357 -0.03019 -0.02318 0.01170 -0.00064 35 1PZ 0.00942 0.00709 0.01031 -0.01342 -0.00056 36 12 H 1S -0.01664 -0.01526 -0.00994 0.00436 0.00707 37 13 H 1S 0.57125 -0.69365 0.28925 0.26815 0.00028 38 14 H 1S -0.00261 -0.00223 -0.00287 0.00397 0.00338 39 15 H 1S -0.00107 -0.01325 0.00810 -0.03938 0.04016 40 16 H 1S 0.00273 0.00331 0.00072 -0.00138 0.00744 41 17 O 1S 0.00035 0.00169 -0.00027 0.00717 0.01583 42 1PX 0.01069 0.01469 0.00954 -0.00354 -0.01148 43 1PY 0.00240 0.00166 0.00187 -0.00084 -0.05097 44 1PZ -0.00081 0.00204 -0.00165 0.00712 -0.00316 45 18 S 1S -0.00136 -0.00264 -0.00138 0.00002 0.00263 46 1PX 0.00206 -0.01009 0.00809 -0.04137 0.01344 47 1PY -0.00076 -0.00734 0.00129 -0.02010 -0.04923 48 1PZ 0.00017 -0.00453 0.00149 -0.01276 0.00653 49 1D 0 0.00023 0.00213 0.00013 0.00406 -0.01865 50 1D+1 -0.00041 0.00226 -0.00187 0.00917 -0.01243 51 1D-1 -0.00018 0.00163 -0.00068 0.00573 0.01324 52 1D+2 0.00084 -0.00072 0.00070 -0.00337 -0.02607 53 1D-2 0.00117 0.00241 0.00090 0.00171 0.01070 54 19 O 1S 0.00018 0.00059 0.00026 0.00011 -0.00202 55 1PX -0.00033 0.00343 -0.00247 0.01257 -0.00748 56 1PY 0.00022 0.00397 -0.00058 0.01058 0.02728 57 1PZ -0.00117 -0.00042 -0.00231 0.00634 0.00825 26 27 28 29 30 26 8 H 1S 0.85443 27 9 H 1S -0.01331 0.84620 28 10 C 1S -0.00730 -0.01385 1.13317 29 1PX 0.01377 0.01538 0.06862 1.11516 30 1PY -0.00308 -0.00752 -0.00066 0.04088 1.18801 31 1PZ -0.00443 -0.00666 0.00868 0.02798 -0.02282 32 11 C 1S 0.00599 -0.00691 -0.02695 -0.01464 -0.01766 33 1PX -0.00768 0.01151 -0.02154 -0.05975 -0.00785 34 1PY -0.00565 0.00925 0.02530 0.01384 0.00978 35 1PZ 0.00179 -0.00110 -0.00694 -0.00612 -0.00720 36 12 H 1S -0.01327 0.00960 -0.00875 0.01249 -0.00798 37 13 H 1S -0.01260 -0.01230 0.00530 -0.00977 0.00200 38 14 H 1S 0.00015 0.00192 0.00602 0.00306 0.00368 39 15 H 1S 0.00330 0.00236 0.51082 0.15819 0.24335 40 16 H 1S -0.00026 0.00678 0.00220 -0.00374 -0.00349 41 17 O 1S 0.00130 -0.00214 0.01482 0.02843 -0.00614 42 1PX 0.00079 0.00257 0.02318 0.02788 0.01561 43 1PY -0.00016 -0.00044 0.03711 0.05268 0.05748 44 1PZ 0.00078 0.00069 0.03039 0.03569 0.00687 45 18 S 1S -0.00007 -0.00073 0.07342 0.13374 0.07755 46 1PX -0.00447 -0.00474 -0.32210 -0.39307 -0.26148 47 1PY -0.00372 0.00267 -0.14446 -0.21792 -0.01310 48 1PZ -0.00372 -0.00155 -0.18405 -0.27164 -0.14789 49 1D 0 0.00216 0.00132 0.03247 0.06963 0.04718 50 1D+1 0.00087 0.00089 0.09470 0.13173 0.08722 51 1D-1 0.00105 -0.00036 0.04933 0.08236 0.01371 52 1D+2 -0.00105 -0.00101 0.01461 -0.00175 0.04443 53 1D-2 0.00040 -0.00015 0.03425 0.04436 0.00642 54 19 O 1S 0.00049 0.00041 0.00716 0.01414 0.01109 55 1PX 0.00130 0.00148 0.11267 0.14439 0.09087 56 1PY 0.00232 -0.00119 0.04922 0.06545 0.00191 57 1PZ -0.00021 -0.00085 0.06144 0.08498 0.03714 31 32 33 34 35 31 1PZ 1.17273 32 11 C 1S -0.02428 1.09685 33 1PX -0.03963 -0.06764 0.80119 34 1PY 0.03251 0.09018 0.06875 0.99357 35 1PZ -0.01327 -0.02258 -0.03205 0.04366 1.11936 36 12 H 1S -0.00536 -0.01474 0.00837 0.01687 -0.00370 37 13 H 1S 0.00194 -0.00895 0.00629 0.01004 -0.00315 38 14 H 1S -0.00011 0.52509 0.01918 0.26264 -0.78056 39 15 H 1S -0.77030 0.00485 0.00733 -0.00938 -0.00713 40 16 H 1S -0.00075 0.52598 -0.02875 0.61182 0.55361 41 17 O 1S 0.02617 0.07789 0.27178 -0.13151 0.04289 42 1PX 0.01933 -0.36817 -0.63525 0.40387 -0.12441 43 1PY 0.04212 0.10490 0.24285 0.01703 0.02705 44 1PZ 0.00641 -0.04008 -0.08642 0.03190 0.08753 45 18 S 1S 0.12778 0.05558 0.10952 -0.04433 0.01454 46 1PX -0.39546 0.01447 0.05842 -0.03489 0.00677 47 1PY -0.18013 0.03174 -0.03849 0.04964 -0.01722 48 1PZ -0.12065 -0.01137 -0.01524 0.00554 -0.02041 49 1D 0 -0.01735 -0.00773 -0.00797 0.00602 0.00675 50 1D+1 0.10843 -0.00471 -0.01224 0.00840 -0.00484 51 1D-1 0.06163 0.00451 0.03131 -0.02258 -0.00073 52 1D+2 0.02462 0.01011 0.04705 -0.02878 0.00770 53 1D-2 0.04679 -0.01605 -0.03292 0.02590 -0.00776 54 19 O 1S -0.01454 -0.00283 -0.01110 0.00533 0.00169 55 1PX 0.11610 -0.00478 -0.03181 0.01708 -0.00262 56 1PY 0.03245 0.00017 0.04468 -0.03042 0.01256 57 1PZ 0.11256 0.02337 0.05285 -0.02749 0.00491 36 37 38 39 40 36 12 H 1S 0.85289 37 13 H 1S -0.01319 0.85009 38 14 H 1S 0.00540 0.00279 0.86076 39 15 H 1S -0.00021 0.00074 0.01597 0.80712 40 16 H 1S 0.02027 -0.00218 -0.00537 -0.00481 0.85355 41 17 O 1S -0.00003 0.00107 -0.00447 -0.00578 -0.00248 42 1PX -0.00614 -0.00876 0.01354 0.00659 0.01445 43 1PY -0.00199 0.00024 0.01925 0.00653 -0.01229 44 1PZ -0.00032 -0.00068 0.06480 0.01665 -0.06231 45 18 S 1S -0.00010 0.00238 0.01217 -0.00750 0.00514 46 1PX 0.00138 -0.00069 -0.01788 0.01073 -0.02896 47 1PY 0.00159 0.00048 0.06730 0.01971 0.05881 48 1PZ 0.00109 0.00046 0.02787 -0.05309 -0.02894 49 1D 0 -0.00047 -0.00090 -0.01980 0.04404 0.00924 50 1D+1 -0.00071 0.00017 0.00576 -0.00084 0.00238 51 1D-1 -0.00008 0.00010 0.00294 -0.01003 -0.02994 52 1D+2 -0.00083 0.00062 -0.01611 -0.00222 -0.01670 53 1D-2 -0.00105 -0.00086 0.00125 -0.00765 0.00142 54 19 O 1S -0.00007 -0.00039 -0.00419 0.02012 0.00886 55 1PX -0.00061 -0.00019 0.00241 -0.00367 0.01578 56 1PY -0.00063 -0.00023 -0.03490 -0.00029 -0.01418 57 1PZ -0.00013 0.00175 0.00726 -0.05622 -0.01418 41 42 43 44 45 41 17 O 1S 1.86245 42 1PX 0.20429 1.38013 43 1PY 0.10199 0.13370 1.46550 44 1PZ -0.01159 -0.04596 0.11536 1.87778 45 18 S 1S -0.00271 0.04177 -0.16121 0.07227 1.83438 46 1PX -0.07388 0.19054 0.27994 -0.07289 0.31065 47 1PY 0.26548 0.02677 -0.62455 0.16128 -0.04626 48 1PZ -0.03141 -0.03569 0.09660 0.25791 -0.14242 49 1D 0 -0.00880 0.01329 0.07169 -0.14680 -0.05696 50 1D+1 0.01201 -0.03082 -0.05027 0.02959 -0.05298 51 1D-1 -0.05117 0.00349 0.19232 0.14518 0.05327 52 1D+2 -0.06532 -0.01178 0.19930 -0.05736 0.04827 53 1D-2 0.01398 0.08951 0.09182 -0.02130 -0.00522 54 19 O 1S 0.02155 0.01372 -0.02613 -0.06013 0.08119 55 1PX 0.04549 -0.05919 -0.11927 -0.00786 -0.04940 56 1PY -0.09956 0.04440 0.20680 -0.13391 0.09849 57 1PZ -0.05159 -0.02850 0.00169 0.11238 -0.23852 46 47 48 49 50 46 1PX 1.07473 47 1PY 0.00104 0.73857 48 1PZ -0.05840 0.03789 0.76695 49 1D 0 -0.08209 -0.03565 0.14624 0.09151 50 1D+1 -0.05177 -0.02057 -0.06241 0.02125 0.09338 51 1D-1 0.02739 0.01771 -0.07640 -0.00652 0.00964 52 1D+2 0.03587 -0.05849 -0.02722 0.01222 -0.01656 53 1D-2 -0.04438 -0.06193 -0.00730 0.00978 -0.00443 54 19 O 1S -0.08102 -0.08612 0.33511 0.06234 -0.02012 55 1PX 0.31411 -0.08393 0.25647 0.17893 0.31624 56 1PY -0.12842 0.47938 0.29001 0.20680 -0.01529 57 1PZ 0.36160 0.25063 -0.62959 -0.15144 0.12328 51 52 53 54 55 51 1D-1 0.10802 52 1D+2 0.05333 0.05198 53 1D-2 0.01004 0.01243 0.01775 54 19 O 1S -0.03731 -0.00645 0.00606 1.88394 55 1PX -0.06849 -0.09105 -0.05065 -0.05226 1.77187 56 1PY 0.25130 0.15141 0.01155 -0.07023 0.01182 57 1PZ 0.21233 0.05231 -0.03350 0.25709 0.03737 56 57 56 1PY 1.65140 57 1PZ 0.11558 1.36795 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10528 2 1PX 0.00000 1.02437 3 1PY 0.00000 0.00000 1.00492 4 1PZ 0.00000 0.00000 0.00000 0.97659 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10822 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 0.98561 7 1PY 0.00000 1.06835 8 1PZ 0.00000 0.00000 1.03208 9 3 C 1S 0.00000 0.00000 0.00000 1.07875 10 1PX 0.00000 0.00000 0.00000 0.00000 0.92137 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 0.94390 12 1PZ 0.00000 0.95549 13 4 C 1S 0.00000 0.00000 1.10108 14 1PX 0.00000 0.00000 0.00000 0.98443 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98574 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1.04007 17 5 C 1S 0.00000 1.10515 18 1PX 0.00000 0.00000 0.97072 19 1PY 0.00000 0.00000 0.00000 1.06044 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98888 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 6 C 1S 1.10479 22 1PX 0.00000 1.04667 23 1PY 0.00000 0.00000 0.99013 24 1PZ 0.00000 0.00000 0.00000 1.02286 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.81078 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 8 H 1S 0.85443 27 9 H 1S 0.00000 0.84620 28 10 C 1S 0.00000 0.00000 1.13317 29 1PX 0.00000 0.00000 0.00000 1.11516 30 1PY 0.00000 0.00000 0.00000 0.00000 1.18801 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1PZ 1.17273 32 11 C 1S 0.00000 1.09685 33 1PX 0.00000 0.00000 0.80119 34 1PY 0.00000 0.00000 0.00000 0.99357 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.11936 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 12 H 1S 0.85289 37 13 H 1S 0.00000 0.85009 38 14 H 1S 0.00000 0.00000 0.86076 39 15 H 1S 0.00000 0.00000 0.00000 0.80712 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85355 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 17 O 1S 1.86245 42 1PX 0.00000 1.38013 43 1PY 0.00000 0.00000 1.46550 44 1PZ 0.00000 0.00000 0.00000 1.87778 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.83438 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1PX 1.07473 47 1PY 0.00000 0.73857 48 1PZ 0.00000 0.00000 0.76695 49 1D 0 0.00000 0.00000 0.00000 0.09151 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.09338 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1D-1 0.10802 52 1D+2 0.00000 0.05198 53 1D-2 0.00000 0.00000 0.01775 54 19 O 1S 0.00000 0.00000 0.00000 1.88394 55 1PX 0.00000 0.00000 0.00000 0.00000 1.77187 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 1.65140 57 1PZ 0.00000 1.36795 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 1.02437 3 1PY 1.00492 4 1PZ 0.97659 5 2 C 1S 1.10822 6 1PX 0.98561 7 1PY 1.06835 8 1PZ 1.03208 9 3 C 1S 1.07875 10 1PX 0.92137 11 1PY 0.94390 12 1PZ 0.95549 13 4 C 1S 1.10108 14 1PX 0.98443 15 1PY 0.98574 16 1PZ 1.04007 17 5 C 1S 1.10515 18 1PX 0.97072 19 1PY 1.06044 20 1PZ 0.98888 21 6 C 1S 1.10479 22 1PX 1.04667 23 1PY 0.99013 24 1PZ 1.02286 25 7 H 1S 0.81078 26 8 H 1S 0.85443 27 9 H 1S 0.84620 28 10 C 1S 1.13317 29 1PX 1.11516 30 1PY 1.18801 31 1PZ 1.17273 32 11 C 1S 1.09685 33 1PX 0.80119 34 1PY 0.99357 35 1PZ 1.11936 36 12 H 1S 0.85289 37 13 H 1S 0.85009 38 14 H 1S 0.86076 39 15 H 1S 0.80712 40 16 H 1S 0.85355 41 17 O 1S 1.86245 42 1PX 1.38013 43 1PY 1.46550 44 1PZ 1.87778 45 18 S 1S 1.83438 46 1PX 1.07473 47 1PY 0.73857 48 1PZ 0.76695 49 1D 0 0.09151 50 1D+1 0.09338 51 1D-1 0.10802 52 1D+2 0.05198 53 1D-2 0.01775 54 19 O 1S 1.88394 55 1PX 1.77187 56 1PY 1.65140 57 1PZ 1.36795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111150 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111326 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164447 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810779 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854431 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846205 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609073 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010967 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860758 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.807119 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853551 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.585866 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.777252 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.675153 Mulliken charges: 1 1 C -0.111150 2 C -0.194253 3 C 0.100500 4 C -0.111326 5 C -0.125197 6 C -0.164447 7 H 0.189221 8 H 0.145569 9 H 0.153795 10 C -0.609073 11 C -0.010967 12 H 0.147115 13 H 0.149909 14 H 0.139242 15 H 0.192881 16 H 0.146449 17 O -0.585866 18 S 1.222748 19 O -0.675153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034419 2 C -0.040458 3 C 0.100500 4 C -0.111326 5 C 0.021918 6 C -0.014537 10 C -0.226970 11 C 0.274724 17 O -0.585866 18 S 1.222748 19 O -0.675153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6184 Y= 0.1599 Z= -3.7743 Tot= 3.8280 N-N= 3.445166929049D+02 E-N=-6.173553906501D+02 KE=-3.445379193809D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160610 -0.946822 2 O -1.103384 -1.079033 3 O -1.066610 -0.930375 4 O -0.999372 -0.990453 5 O -0.981918 -0.939559 6 O -0.920227 -0.884581 7 O -0.864863 -0.843798 8 O -0.808203 -0.729557 9 O -0.784475 -0.773745 10 O -0.704609 -0.677336 11 O -0.649154 -0.585668 12 O -0.614000 -0.546834 13 O -0.605531 -0.563889 14 O -0.579895 -0.574313 15 O -0.567248 -0.527876 16 O -0.547351 -0.484169 17 O -0.528226 -0.507404 18 O -0.526361 -0.456189 19 O -0.514897 -0.487300 20 O -0.490340 -0.426837 21 O -0.477016 -0.449573 22 O -0.468104 -0.387542 23 O -0.447663 -0.433641 24 O -0.439972 -0.360068 25 O -0.406693 -0.299235 26 O -0.398219 -0.294310 27 O -0.359301 -0.384733 28 O -0.351571 -0.381441 29 O -0.323497 -0.280617 30 V 0.000631 -0.244961 31 V 0.004607 -0.274506 32 V 0.011890 -0.160592 33 V 0.030057 -0.154391 34 V 0.053171 -0.121435 35 V 0.090118 -0.236923 36 V 0.115163 -0.137757 37 V 0.123885 -0.211235 38 V 0.138620 -0.195342 39 V 0.160813 -0.229686 40 V 0.169831 -0.217472 41 V 0.174435 -0.173056 42 V 0.178790 -0.214514 43 V 0.181034 -0.221548 44 V 0.188141 -0.220745 45 V 0.193079 -0.243352 46 V 0.200373 -0.248418 47 V 0.202286 -0.261650 48 V 0.209570 -0.247694 49 V 0.211051 -0.232295 50 V 0.216525 -0.130286 51 V 0.220709 -0.229564 52 V 0.222612 -0.147369 53 V 0.223793 -0.208086 54 V 0.227153 -0.189567 55 V 0.237557 -0.121035 56 V 0.241777 -0.103812 57 V 0.274403 -0.031708 Total kinetic energy from orbitals=-3.445379193809D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059295 0.000034865 0.000098808 2 6 0.000042154 0.000026151 0.000033690 3 6 0.000020385 -0.000042217 -0.000045861 4 6 -0.000026196 -0.000000994 -0.000070457 5 6 0.000027312 -0.000038480 -0.000017956 6 6 0.000034190 0.000034537 0.000064063 7 1 0.000001999 0.000006669 -0.000018037 8 1 -0.000002332 0.000013639 0.000014373 9 1 0.000003391 0.000005270 0.000004460 10 6 0.000014144 -0.000084106 -0.000065867 11 6 -0.000134656 0.000024477 -0.000184663 12 1 0.000001898 -0.000005868 -0.000002669 13 1 -0.000000935 0.000004896 0.000011056 14 1 -0.000021083 -0.000099257 -0.000211300 15 1 0.000004852 -0.000022370 -0.000015917 16 1 -0.000058527 -0.000153848 0.000127322 17 8 0.000217127 0.000118143 0.000249295 18 16 -0.000074205 -0.000019834 0.000052631 19 8 -0.000108812 0.000198326 -0.000022971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249295 RMS 0.000082204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263157 RMS 0.000093713 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12345 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21046 0.21784 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33246 0.34865 0.34918 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46253 Eigenvalues --- 0.92148 RFO step: Lambda=-2.13647355D-05 EMin= 1.07668646D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689452 RMS(Int)= 0.00002379 Iteration 2 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65427 0.00003 0.00000 0.00012 0.00012 2.65438 R5 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66052 -0.00002 0.00000 0.00021 0.00021 2.66074 R7 2.80698 0.00007 0.00000 0.00040 0.00040 2.80737 R8 2.65177 0.00003 0.00000 0.00012 0.00012 2.65189 R9 2.83603 0.00001 0.00000 0.00006 0.00006 2.83608 R10 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R14 2.09005 -0.00003 0.00000 -0.00008 -0.00008 2.08998 R15 3.46963 0.00010 0.00000 0.00051 0.00051 3.47013 R16 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R17 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R18 2.71073 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75658 -0.00009 0.00000 -0.00010 -0.00010 2.75648 A1 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09887 0.00001 0.00000 0.00031 0.00031 2.09918 A5 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09190 A6 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10601 0.00008 0.00000 -0.00063 -0.00063 2.10538 A9 2.08767 -0.00007 0.00000 0.00101 0.00099 2.08866 A10 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08649 A11 2.12357 -0.00007 0.00000 0.00072 0.00071 2.12427 A12 2.07289 0.00007 0.00000 -0.00061 -0.00060 2.07229 A13 2.10205 0.00001 0.00000 0.00028 0.00028 2.10234 A14 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A15 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A16 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A19 1.96586 -0.00005 0.00000 -0.00012 -0.00012 1.96575 A20 1.94421 -0.00007 0.00000 -0.00113 -0.00113 1.94308 A21 1.88781 0.00022 0.00000 0.00291 0.00291 1.89071 A22 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85597 A23 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A24 1.89344 -0.00018 0.00000 -0.00164 -0.00164 1.89180 A25 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A26 1.95563 0.00004 0.00000 0.00049 0.00049 1.95611 A27 2.02350 0.00023 0.00000 0.00176 0.00175 2.02525 A28 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A29 1.81839 -0.00017 0.00000 -0.00132 -0.00132 1.81708 A30 1.81402 -0.00003 0.00000 0.00006 0.00007 1.81409 A31 2.15750 0.00002 0.00000 0.00045 0.00044 2.15795 A32 1.69965 -0.00009 0.00000 0.00057 0.00056 1.70021 A33 1.86917 0.00026 0.00000 0.00175 0.00175 1.87092 A34 1.97140 -0.00016 0.00000 -0.00119 -0.00119 1.97021 D1 -0.00557 -0.00007 0.00000 -0.00246 -0.00247 -0.00804 D2 3.12879 0.00000 0.00000 0.00069 0.00069 3.12947 D3 -3.14070 -0.00005 0.00000 -0.00208 -0.00208 3.14040 D4 -0.00634 0.00002 0.00000 0.00107 0.00107 -0.00527 D5 -0.00107 0.00002 0.00000 0.00084 0.00084 -0.00023 D6 -3.13495 0.00002 0.00000 0.00033 0.00033 -3.13462 D7 3.13406 0.00000 0.00000 0.00045 0.00045 3.13451 D8 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00013 D9 0.00546 0.00004 0.00000 0.00136 0.00136 0.00682 D10 3.11757 0.00008 0.00000 0.00620 0.00620 3.12378 D11 -3.12890 -0.00002 0.00000 -0.00179 -0.00179 -3.13069 D12 -0.01678 0.00002 0.00000 0.00305 0.00305 -0.01373 D13 0.00124 0.00003 0.00000 0.00135 0.00135 0.00259 D14 -3.12780 0.00008 0.00000 0.00625 0.00625 -3.12155 D15 -3.11119 -0.00001 0.00000 -0.00341 -0.00341 -3.11460 D16 0.04296 0.00004 0.00000 0.00148 0.00148 0.04444 D17 -0.20608 -0.00006 0.00000 -0.00930 -0.00930 -0.21538 D18 1.87832 -0.00011 0.00000 -0.01084 -0.01084 1.86748 D19 -2.32549 -0.00024 0.00000 -0.01168 -0.01168 -2.33718 D20 2.90606 -0.00002 0.00000 -0.00448 -0.00448 2.90158 D21 -1.29273 -0.00007 0.00000 -0.00602 -0.00602 -1.29875 D22 0.78665 -0.00020 0.00000 -0.00686 -0.00686 0.77978 D23 -0.00789 -0.00008 0.00000 -0.00299 -0.00299 -0.01088 D24 3.12897 0.00000 0.00000 0.00065 0.00065 3.12962 D25 3.12152 -0.00013 0.00000 -0.00773 -0.00773 3.11379 D26 -0.02481 -0.00005 0.00000 -0.00409 -0.00409 -0.02890 D27 1.52798 0.00003 0.00000 0.00559 0.00559 1.53358 D28 -2.61826 0.00001 0.00000 0.00503 0.00503 -2.61323 D29 -0.54002 0.00017 0.00000 0.00679 0.00679 -0.53323 D30 -1.60115 0.00009 0.00000 0.01045 0.01045 -1.59070 D31 0.53579 0.00006 0.00000 0.00988 0.00988 0.54567 D32 2.61403 0.00022 0.00000 0.01164 0.01164 2.62568 D33 0.00783 0.00005 0.00000 0.00190 0.00190 0.00973 D34 -3.14148 0.00006 0.00000 0.00241 0.00241 -3.13907 D35 -3.12904 -0.00002 0.00000 -0.00173 -0.00173 -3.13077 D36 0.00483 -0.00002 0.00000 -0.00122 -0.00122 0.00361 D37 -1.03467 0.00014 0.00000 0.00479 0.00479 -1.02987 D38 1.00430 0.00001 0.00000 0.00426 0.00426 1.00856 D39 3.09792 0.00003 0.00000 0.00284 0.00284 3.10076 D40 -1.14630 -0.00011 0.00000 0.00231 0.00231 -1.14399 D41 1.07655 0.00007 0.00000 0.00418 0.00418 1.08073 D42 3.11552 -0.00006 0.00000 0.00365 0.00365 3.11917 D43 0.05603 -0.00021 0.00000 -0.00859 -0.00859 0.04744 D44 -2.07496 -0.00010 0.00000 -0.00754 -0.00754 -2.08249 D45 2.21016 -0.00004 0.00000 -0.00684 -0.00684 2.20332 D46 0.65272 0.00001 0.00000 0.00281 0.00280 0.65552 D47 -1.30439 -0.00019 0.00000 0.00091 0.00091 -1.30349 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036050 0.001800 NO RMS Displacement 0.006893 0.001200 NO Predicted change in Energy=-1.071511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127004 0.172183 0.004264 2 6 0 -1.106432 -0.150621 0.570593 3 6 0 -2.158569 0.779831 0.553850 4 6 0 -1.966036 2.039380 -0.045260 5 6 0 -0.724663 2.348967 -0.621853 6 6 0 0.319193 1.423386 -0.592849 7 1 0 -3.583972 -0.641384 1.351438 8 1 0 0.939487 -0.552852 0.021175 9 1 0 -1.255143 -1.128917 1.023877 10 6 0 -3.482131 0.436243 1.134484 11 6 0 -3.050228 3.076903 -0.066438 12 1 0 -0.572658 3.317625 -1.096932 13 1 0 1.279844 1.671709 -1.040117 14 1 0 -3.015325 3.702913 0.850651 15 1 0 -3.650577 0.963647 2.091896 16 1 0 -2.983874 3.731650 -0.960719 17 8 0 -4.395426 2.581103 -0.100324 18 16 0 -4.785100 0.956130 -0.050440 19 8 0 -4.520607 0.270437 -1.310432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395096 0.000000 3 C 2.427988 1.404640 0.000000 4 C 2.805297 2.431932 1.408000 0.000000 5 C 2.419865 2.795641 2.429105 1.403321 0.000000 6 C 1.399639 2.421466 2.805065 2.429316 1.395413 7 H 4.030895 2.643629 2.165127 3.428553 4.583855 8 H 1.089078 2.156254 3.414343 3.894373 3.406381 9 H 2.154716 1.088414 2.163428 3.418556 3.884007 10 C 3.791171 2.511241 1.485599 2.502076 3.787725 11 C 4.305485 3.821133 2.540935 1.500791 2.499326 12 H 3.405284 3.885136 3.417688 2.163661 1.089543 13 H 2.160636 3.407284 3.893438 3.414771 2.156774 14 H 4.801734 4.309527 3.060478 2.161251 3.041146 15 H 4.388022 3.166801 2.150688 2.926143 4.224277 16 H 4.824785 4.576213 3.418813 2.176657 2.670332 17 O 5.125056 4.327808 2.945514 2.489665 3.714886 18 S 4.974568 3.891423 2.700909 3.020029 4.330549 19 O 4.830979 3.920731 3.051926 3.354944 4.382193 6 7 8 9 10 6 C 0.000000 7 H 4.824752 0.000000 8 H 2.160395 4.715837 0.000000 9 H 3.406844 2.401755 2.480658 0.000000 10 C 4.290477 1.103957 4.665669 2.724231 0.000000 11 C 3.790017 4.015086 5.394499 4.701067 2.932888 12 H 2.153518 5.544031 4.303177 4.973464 4.663326 13 H 1.088376 5.892931 2.488142 4.304618 5.378817 14 H 4.289399 4.409882 5.868569 5.145369 3.312038 15 H 4.814384 1.768852 5.258930 3.355233 1.105969 16 H 4.046438 4.982932 5.891844 5.527408 3.936729 17 O 4.879602 3.626361 6.188515 4.988932 2.638045 18 S 5.154255 2.441316 5.920561 4.238180 1.836315 19 O 5.026717 2.965511 5.680106 4.250934 2.661491 11 12 13 14 15 11 C 0.000000 12 H 2.694108 0.000000 13 H 4.655335 2.478715 0.000000 14 H 1.110927 3.147721 5.113636 0.000000 15 H 3.079720 5.018309 5.883869 3.073729 0.000000 16 H 1.110331 2.450293 4.735921 1.811871 4.174301 17 O 1.434058 4.018612 5.823993 2.016801 2.824321 18 S 2.740021 4.941302 6.186684 3.389526 2.424212 19 O 3.403789 4.991716 5.973429 4.326435 3.579571 16 17 18 19 16 H 0.000000 17 O 2.014079 0.000000 18 S 3.431695 1.671787 0.000000 19 O 3.803135 2.611361 1.458667 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829059 -0.912924 0.154415 2 6 0 -1.613024 -1.422995 -0.300977 3 6 0 -0.511663 -0.570646 -0.484057 4 6 0 -0.637270 0.802214 -0.197799 5 6 0 -1.861991 1.302261 0.270520 6 6 0 -2.954772 0.451348 0.440679 7 1 0 0.836859 -2.211263 -0.905525 8 1 0 -3.679895 -1.578387 0.293439 9 1 0 -1.516338 -2.486446 -0.511614 10 6 0 0.793279 -1.108948 -0.947047 11 6 0 0.501935 1.757887 -0.400963 12 1 0 -1.962574 2.361610 0.504541 13 1 0 -3.902062 0.847055 0.802093 14 1 0 0.504707 2.153611 -1.439016 15 1 0 0.993854 -0.829013 -1.998034 16 1 0 0.468159 2.605750 0.315153 17 8 0 1.817881 1.214023 -0.230613 18 16 0 2.118319 -0.395839 0.105473 19 8 0 1.812067 -0.753857 1.485959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767277 0.7856638 0.6574058 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4170782108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001480 -0.000730 -0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772251834113E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002618 -0.000041223 -0.000033044 2 6 0.000027367 0.000082968 0.000169846 3 6 -0.000059663 0.000052712 -0.000009003 4 6 -0.000050628 -0.000150654 0.000101711 5 6 0.000023410 0.000087632 0.000164438 6 6 0.000006421 0.000004386 -0.000017747 7 1 -0.000010472 -0.000004140 -0.000103618 8 1 0.000001960 0.000008147 0.000021177 9 1 -0.000019936 -0.000027886 -0.000050352 10 6 0.000012043 0.000057221 -0.000310602 11 6 -0.000099646 -0.000059333 -0.000288132 12 1 -0.000027971 -0.000022189 -0.000076696 13 1 -0.000002624 0.000002608 -0.000004032 14 1 0.000040226 0.000079701 0.000000373 15 1 0.000006921 0.000012639 0.000061860 16 1 0.000031734 -0.000086709 -0.000048229 17 8 0.000088673 0.000007626 0.000296272 18 16 0.000024568 -0.000133949 0.000083065 19 8 0.000010235 0.000130442 0.000042712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310602 RMS 0.000093521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178304 RMS 0.000057091 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.0454D-01 1.1262D-01 Trust test= 1.51D+00 RLast= 3.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10253 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21104 0.21694 0.22000 0.22644 0.23617 Eigenvalues --- 0.24406 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33034 0.33246 0.34524 0.34875 0.34918 Eigenvalues --- 0.34999 0.35002 0.37596 0.39523 0.40647 Eigenvalues --- 0.41477 0.44349 0.45288 0.45804 0.46259 Eigenvalues --- 0.92109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44489221D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08304 -1.08304 Iteration 1 RMS(Cart)= 0.01384126 RMS(Int)= 0.00010896 Iteration 2 RMS(Cart)= 0.00012942 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00002 -0.00004 -0.00005 2.63630 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65447 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05684 R6 2.66074 -0.00015 0.00023 -0.00030 -0.00008 2.66065 R7 2.80737 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R8 2.65189 -0.00002 0.00013 -0.00004 0.00008 2.65198 R9 2.83608 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R10 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 2.08618 -0.00002 -0.00003 -0.00009 -0.00013 2.08605 R14 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09027 R15 3.47013 -0.00018 0.00055 -0.00171 -0.00116 3.46898 R16 2.09935 0.00005 -0.00077 0.00040 -0.00037 2.09897 R17 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R18 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70868 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R20 2.75648 -0.00010 -0.00011 -0.00020 -0.00031 2.75617 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A2 2.09351 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09360 0.00001 0.00005 0.00015 0.00020 2.09380 A4 2.09918 -0.00001 0.00033 0.00034 0.00066 2.09984 A5 2.09190 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A6 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10538 -0.00001 -0.00068 -0.00153 -0.00217 2.10321 A9 2.08866 -0.00002 0.00108 0.00168 0.00268 2.09135 A10 2.08649 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A11 2.12427 0.00003 0.00076 0.00185 0.00253 2.12680 A12 2.07229 -0.00005 -0.00066 -0.00175 -0.00235 2.06993 A13 2.10234 -0.00001 0.00031 0.00028 0.00057 2.10291 A14 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A15 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09493 A19 1.96575 -0.00005 -0.00013 -0.00122 -0.00134 1.96441 A20 1.94308 -0.00004 -0.00122 -0.00053 -0.00174 1.94135 A21 1.89071 0.00015 0.00315 0.00352 0.00661 1.89733 A22 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85560 A23 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A24 1.89180 -0.00007 -0.00177 -0.00066 -0.00243 1.88937 A25 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A26 1.95611 -0.00003 0.00053 -0.00083 -0.00028 1.95584 A27 2.02525 0.00004 0.00190 0.00148 0.00328 2.02853 A28 1.90786 0.00002 -0.00021 -0.00002 -0.00024 1.90763 A29 1.81708 -0.00004 -0.00143 -0.00016 -0.00156 1.81552 A30 1.81409 0.00006 0.00007 0.00063 0.00074 1.81483 A31 2.15795 -0.00002 0.00048 0.00031 0.00068 2.15863 A32 1.70021 -0.00002 0.00061 0.00036 0.00090 1.70110 A33 1.87092 0.00005 0.00190 0.00050 0.00240 1.87332 A34 1.97021 -0.00011 -0.00129 -0.00199 -0.00327 1.96694 D1 -0.00804 0.00000 -0.00267 0.00100 -0.00167 -0.00971 D2 3.12947 -0.00004 0.00074 -0.00320 -0.00246 3.12701 D3 3.14040 0.00001 -0.00225 0.00104 -0.00121 3.13919 D4 -0.00527 -0.00003 0.00116 -0.00316 -0.00201 -0.00728 D5 -0.00023 0.00001 0.00091 0.00055 0.00145 0.00122 D6 -3.13462 0.00002 0.00036 0.00107 0.00143 -3.13319 D7 3.13451 0.00000 0.00049 0.00051 0.00100 3.13551 D8 0.00013 0.00001 -0.00006 0.00103 0.00097 0.00110 D9 0.00682 -0.00001 0.00147 -0.00205 -0.00057 0.00625 D10 3.12378 -0.00004 0.00672 -0.00196 0.00475 3.12853 D11 -3.13069 0.00003 -0.00194 0.00216 0.00022 -3.13047 D12 -0.01373 0.00000 0.00330 0.00225 0.00554 -0.00819 D13 0.00259 0.00002 0.00147 0.00154 0.00300 0.00560 D14 -3.12155 0.00001 0.00677 0.00115 0.00792 -3.11363 D15 -3.11460 0.00004 -0.00370 0.00150 -0.00221 -3.11681 D16 0.04444 0.00003 0.00160 0.00111 0.00271 0.04715 D17 -0.21538 -0.00005 -0.01008 -0.00925 -0.01933 -0.23471 D18 1.86748 -0.00005 -0.01174 -0.01018 -0.02191 1.84557 D19 -2.33718 -0.00008 -0.01265 -0.00908 -0.02175 -2.35893 D20 2.90158 -0.00007 -0.00486 -0.00918 -0.01405 2.88753 D21 -1.29875 -0.00008 -0.00652 -0.01011 -0.01663 -1.31537 D22 0.77978 -0.00010 -0.00743 -0.00901 -0.01647 0.76331 D23 -0.01088 -0.00001 -0.00324 0.00000 -0.00324 -0.01412 D24 3.12962 -0.00005 0.00071 -0.00449 -0.00379 3.12584 D25 3.11379 0.00000 -0.00837 0.00041 -0.00795 3.10584 D26 -0.02890 -0.00004 -0.00443 -0.00408 -0.00849 -0.03739 D27 1.53358 0.00008 0.00606 0.01347 0.01952 1.55310 D28 -2.61323 0.00005 0.00545 0.01213 0.01760 -2.59563 D29 -0.53323 0.00014 0.00735 0.01342 0.02079 -0.51244 D30 -1.59070 0.00007 0.01131 0.01307 0.02437 -1.56633 D31 0.54567 0.00003 0.01071 0.01173 0.02245 0.56812 D32 2.62568 0.00013 0.01261 0.01302 0.02564 2.65132 D33 0.00973 0.00000 0.00206 -0.00105 0.00102 0.01075 D34 -3.13907 -0.00001 0.00261 -0.00157 0.00104 -3.13803 D35 -3.13077 0.00004 -0.00187 0.00343 0.00156 -3.12921 D36 0.00361 0.00003 -0.00132 0.00291 0.00158 0.00519 D37 -1.02987 0.00007 0.00519 0.00489 0.01010 -1.01977 D38 1.00856 -0.00004 0.00461 0.00302 0.00764 1.01620 D39 3.10076 0.00006 0.00308 0.00503 0.00812 3.10888 D40 -1.14399 -0.00006 0.00250 0.00316 0.00566 -1.13834 D41 1.08073 0.00007 0.00453 0.00593 0.01046 1.09120 D42 3.11917 -0.00005 0.00395 0.00406 0.00800 3.12717 D43 0.04744 -0.00015 -0.00931 -0.01794 -0.02725 0.02019 D44 -2.08249 -0.00008 -0.00816 -0.01743 -0.02558 -2.10807 D45 2.20332 -0.00012 -0.00741 -0.01759 -0.02500 2.17832 D46 0.65552 0.00000 0.00303 0.00872 0.01172 0.66724 D47 -1.30349 -0.00001 0.00098 0.00859 0.00958 -1.29391 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058126 0.001800 NO RMS Displacement 0.013836 0.001200 NO Predicted change in Energy=-1.619913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132053 0.175779 0.012515 2 6 0 -1.103584 -0.150037 0.572209 3 6 0 -2.159124 0.776465 0.548335 4 6 0 -1.967230 2.035970 -0.050965 5 6 0 -0.724407 2.347477 -0.623492 6 6 0 0.322719 1.425920 -0.587133 7 1 0 -3.583549 -0.652301 1.331053 8 1 0 0.947108 -0.546131 0.036236 9 1 0 -1.251707 -1.128456 1.025461 10 6 0 -3.481578 0.427999 1.128248 11 6 0 -3.049142 3.075816 -0.072923 12 1 0 -0.573987 3.314802 -1.101838 13 1 0 1.284539 1.676569 -1.030556 14 1 0 -2.998553 3.714084 0.834696 15 1 0 -3.643447 0.942180 2.094132 16 1 0 -2.992016 3.717877 -0.976571 17 8 0 -4.396822 2.587681 -0.079540 18 16 0 -4.795121 0.965035 -0.036226 19 8 0 -4.551366 0.291601 -1.306775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395068 0.000000 3 C 2.428460 1.404685 0.000000 4 C 2.805589 2.431637 1.407955 0.000000 5 C 2.419566 2.794826 2.428924 1.403365 0.000000 6 C 1.399565 2.421168 2.805463 2.429712 1.395371 7 H 4.028642 2.641654 2.164025 3.427720 4.581878 8 H 1.089051 2.156269 3.414701 3.894640 3.406196 9 H 2.154503 1.088431 2.163279 3.418225 3.883194 10 C 3.790357 2.509613 1.485467 2.503870 3.788797 11 C 4.305521 3.821978 2.542658 1.500765 2.497598 12 H 3.404958 3.884330 3.417439 2.163532 1.089569 13 H 2.160693 3.407122 3.893829 3.415080 2.156776 14 H 4.795443 4.311756 3.068591 2.159650 3.027485 15 H 4.378916 3.155961 2.149457 2.933858 4.228609 16 H 4.825407 4.574456 3.416277 2.176176 2.672959 17 O 5.131905 4.331892 2.946527 2.491609 3.720244 18 S 4.990225 3.903975 2.706612 3.023919 4.338979 19 O 4.867068 3.951306 3.065835 3.361196 4.397626 6 7 8 9 10 6 C 0.000000 7 H 4.822589 0.000000 8 H 2.160425 4.713244 0.000000 9 H 3.406481 2.399499 2.480414 0.000000 10 C 4.290810 1.103891 4.664191 2.721294 0.000000 11 C 3.788933 4.019402 5.394481 4.702459 2.939515 12 H 2.153341 5.542051 4.302993 4.972650 4.664869 13 H 1.088370 5.890596 2.488434 4.304407 5.379149 14 H 4.276463 4.433273 5.861332 5.151510 3.334343 15 H 4.811825 1.768685 5.246256 3.339163 1.106126 16 H 4.048727 4.977298 5.892728 5.524830 3.936144 17 O 4.886860 3.626109 6.196109 4.992239 2.638305 18 S 5.167997 2.439904 5.938187 4.250372 1.835703 19 O 5.055814 2.964077 5.721773 4.282946 2.663154 11 12 13 14 15 11 C 0.000000 12 H 2.691128 0.000000 13 H 4.653573 2.478509 0.000000 14 H 1.110729 3.128595 5.096618 0.000000 15 H 3.098666 5.026445 5.881161 3.112157 0.000000 16 H 1.109993 2.454593 4.739069 1.811282 4.190235 17 O 1.433374 4.023415 5.832017 2.014887 2.828444 18 S 2.739560 4.947212 6.201391 3.397563 2.421838 19 O 3.395720 5.000129 6.004350 4.325565 3.579627 16 17 18 19 16 H 0.000000 17 O 2.013824 0.000000 18 S 3.422510 1.671376 0.000000 19 O 3.778885 2.608059 1.458500 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838441 -0.910086 0.152957 2 6 0 -1.620572 -1.424814 -0.292085 3 6 0 -0.515311 -0.576551 -0.470934 4 6 0 -0.639362 0.797783 -0.191371 5 6 0 -1.865252 1.302071 0.269411 6 6 0 -2.961786 0.455184 0.435104 7 1 0 0.830693 -2.224016 -0.867335 8 1 0 -3.692228 -1.572646 0.287467 9 1 0 -1.525199 -2.489456 -0.497326 10 6 0 0.788063 -1.122660 -0.928747 11 6 0 0.498533 1.754112 -0.398555 12 1 0 -1.963634 2.362052 0.501620 13 1 0 -3.909972 0.854820 0.789763 14 1 0 0.487107 2.159634 -1.432548 15 1 0 0.982109 -0.862608 -1.986213 16 1 0 0.473531 2.594995 0.325582 17 8 0 1.816986 1.210895 -0.253106 18 16 0 2.124726 -0.394141 0.097117 19 8 0 1.838856 -0.731741 1.486911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852541 0.7816818 0.6542847 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2776876014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003195 -0.001193 -0.000247 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772483985687E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034760 -0.000079246 -0.000081979 2 6 0.000043866 -0.000062293 0.000016884 3 6 -0.000015097 0.000243473 -0.000054832 4 6 -0.000109647 -0.000338355 0.000338348 5 6 0.000061212 0.000117695 0.000029493 6 6 -0.000019347 -0.000000184 -0.000065544 7 1 -0.000041430 -0.000141086 -0.000087067 8 1 0.000006073 0.000006136 0.000021817 9 1 0.000009561 -0.000020255 0.000010122 10 6 -0.000189794 0.000197801 -0.000252556 11 6 -0.000064179 -0.000062291 -0.000391671 12 1 0.000008447 0.000018548 -0.000010680 13 1 0.000000834 0.000004973 0.000004299 14 1 -0.000010974 0.000234521 0.000174444 15 1 0.000031214 0.000032385 0.000137444 16 1 0.000128318 0.000020485 -0.000265510 17 8 -0.000060260 0.000058109 0.000518266 18 16 0.000103034 -0.000117250 0.000013070 19 8 0.000152930 -0.000113165 -0.000054349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518266 RMS 0.000145779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307523 RMS 0.000085284 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6967D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07859 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15785 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21219 0.21715 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25804 0.31352 0.32510 0.32913 Eigenvalues --- 0.33112 0.33421 0.34853 0.34916 0.34987 Eigenvalues --- 0.35000 0.35608 0.38694 0.39699 0.40803 Eigenvalues --- 0.41477 0.44522 0.45347 0.45805 0.46263 Eigenvalues --- 0.92348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47084783D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78760 -0.76228 -0.02532 Iteration 1 RMS(Cart)= 0.01694796 RMS(Int)= 0.00019100 Iteration 2 RMS(Cart)= 0.00022093 RMS(Int)= 0.00006095 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63630 -0.00001 -0.00004 -0.00005 -0.00007 2.63622 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05795 R4 2.65447 0.00009 0.00007 0.00049 0.00055 2.65502 R5 2.05684 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.80713 -0.00006 -0.00019 0.00035 0.00019 2.80731 R8 2.65198 0.00008 0.00007 0.00044 0.00050 2.65247 R9 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83669 R10 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63677 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08656 R14 2.09027 0.00013 0.00023 0.00048 0.00071 2.09098 R15 3.46898 -0.00031 -0.00090 -0.00149 -0.00235 3.46662 R16 2.09897 0.00028 -0.00031 0.00058 0.00026 2.09924 R17 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R18 2.70868 0.00007 -0.00104 -0.00040 -0.00146 2.70723 R19 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R20 2.75617 0.00013 -0.00025 0.00016 -0.00009 2.75608 A1 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09539 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A4 2.09984 -0.00002 0.00053 0.00027 0.00076 2.10060 A5 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A6 2.09177 0.00002 -0.00026 0.00000 -0.00025 2.09152 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A8 2.10321 -0.00005 -0.00172 -0.00112 -0.00272 2.10050 A9 2.09135 0.00002 0.00214 0.00128 0.00326 2.09461 A10 2.08624 0.00002 -0.00020 -0.00021 -0.00037 2.08587 A11 2.12680 0.00016 0.00201 0.00213 0.00393 2.13073 A12 2.06993 -0.00017 -0.00187 -0.00190 -0.00362 2.06632 A13 2.10291 -0.00002 0.00045 0.00027 0.00068 2.10359 A14 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A15 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09493 0.00000 0.00006 0.00000 0.00006 2.09498 A19 1.96441 0.00001 -0.00105 -0.00062 -0.00164 1.96277 A20 1.94135 0.00001 -0.00140 -0.00030 -0.00169 1.93966 A21 1.89733 -0.00007 0.00528 0.00139 0.00658 1.90391 A22 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A23 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A24 1.88937 0.00009 -0.00195 0.00039 -0.00156 1.88781 A25 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A26 1.95584 -0.00010 -0.00021 -0.00094 -0.00109 1.95475 A27 2.02853 -0.00015 0.00263 0.00084 0.00318 2.03171 A28 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A29 1.81552 0.00001 -0.00126 -0.00132 -0.00250 1.81302 A30 1.81483 0.00016 0.00058 0.00126 0.00195 1.81678 A31 2.15863 -0.00008 0.00055 -0.00060 -0.00035 2.15828 A32 1.70110 0.00012 0.00072 -0.00005 0.00051 1.70161 A33 1.87332 -0.00019 0.00194 -0.00009 0.00186 1.87518 A34 1.96694 0.00002 -0.00260 -0.00071 -0.00330 1.96364 D1 -0.00971 0.00003 -0.00138 -0.00089 -0.00227 -0.01198 D2 3.12701 0.00000 -0.00192 0.00104 -0.00089 3.12612 D3 3.13919 0.00000 -0.00101 -0.00201 -0.00302 3.13617 D4 -0.00728 -0.00002 -0.00155 -0.00008 -0.00164 -0.00891 D5 0.00122 -0.00001 0.00117 0.00010 0.00126 0.00248 D6 -3.13319 -0.00001 0.00113 -0.00068 0.00045 -3.13273 D7 3.13551 0.00001 0.00080 0.00122 0.00201 3.13752 D8 0.00110 0.00001 0.00076 0.00043 0.00120 0.00230 D9 0.00625 -0.00001 -0.00041 0.00074 0.00033 0.00658 D10 3.12853 -0.00007 0.00390 0.00034 0.00422 3.13275 D11 -3.13047 0.00001 0.00013 -0.00118 -0.00105 -3.13152 D12 -0.00819 -0.00004 0.00444 -0.00158 0.00284 -0.00536 D13 0.00560 -0.00001 0.00240 0.00018 0.00258 0.00818 D14 -3.11363 -0.00008 0.00640 -0.00092 0.00547 -3.10816 D15 -3.11681 0.00004 -0.00183 0.00061 -0.00122 -3.11803 D16 0.04715 -0.00002 0.00217 -0.00049 0.00166 0.04881 D17 -0.23471 -0.00004 -0.01546 -0.00679 -0.02226 -0.25697 D18 1.84557 0.00000 -0.01753 -0.00718 -0.02470 1.82087 D19 -2.35893 0.00008 -0.01743 -0.00601 -0.02348 -2.38241 D20 2.88753 -0.00009 -0.01118 -0.00720 -0.01840 2.86913 D21 -1.31537 -0.00005 -0.01325 -0.00760 -0.02084 -1.33621 D22 0.76331 0.00003 -0.01315 -0.00643 -0.01962 0.74369 D23 -0.01412 0.00003 -0.00263 -0.00097 -0.00361 -0.01773 D24 3.12584 -0.00001 -0.00297 0.00063 -0.00234 3.12350 D25 3.10584 0.00010 -0.00646 0.00015 -0.00629 3.09954 D26 -0.03739 0.00005 -0.00679 0.00175 -0.00502 -0.04241 D27 1.55310 0.00006 0.01552 0.01344 0.02894 1.58204 D28 -2.59563 0.00007 0.01399 0.01301 0.02705 -2.56858 D29 -0.51244 0.00009 0.01655 0.01458 0.03117 -0.48127 D30 -1.56633 0.00000 0.01946 0.01233 0.03176 -1.53457 D31 0.56812 0.00001 0.01793 0.01190 0.02987 0.59799 D32 2.65132 0.00002 0.02049 0.01346 0.03398 2.68530 D33 0.01075 -0.00002 0.00085 0.00083 0.00169 0.01244 D34 -3.13803 -0.00002 0.00088 0.00162 0.00250 -3.13553 D35 -3.12921 0.00002 0.00118 -0.00077 0.00043 -3.12879 D36 0.00519 0.00002 0.00122 0.00002 0.00124 0.00643 D37 -1.01977 -0.00004 0.00808 0.00138 0.00952 -1.01025 D38 1.01620 -0.00003 0.00612 0.00055 0.00670 1.02290 D39 3.10888 0.00003 0.00647 0.00193 0.00843 3.11730 D40 -1.13834 0.00004 0.00451 0.00110 0.00561 -1.13273 D41 1.09120 -0.00001 0.00835 0.00206 0.01042 1.10161 D42 3.12717 0.00000 0.00639 0.00123 0.00760 3.13476 D43 0.02019 -0.00009 -0.02168 -0.02061 -0.04230 -0.02211 D44 -2.10807 -0.00011 -0.02034 -0.02017 -0.04047 -2.14854 D45 2.17832 -0.00019 -0.01987 -0.02033 -0.04020 2.13811 D46 0.66724 0.00007 0.00930 0.01266 0.02190 0.68914 D47 -1.29391 0.00022 0.00756 0.01302 0.02059 -1.27333 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056158 0.001800 NO RMS Displacement 0.016934 0.001200 NO Predicted change in Energy=-1.451447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137013 0.179275 0.020797 2 6 0 -1.100845 -0.149976 0.573432 3 6 0 -2.159896 0.772771 0.543330 4 6 0 -1.968846 2.032360 -0.055822 5 6 0 -0.724456 2.345944 -0.624441 6 6 0 0.326083 1.428683 -0.580762 7 1 0 -3.583858 -0.665996 1.305950 8 1 0 0.955009 -0.538957 0.052156 9 1 0 -1.247732 -1.128288 1.027448 10 6 0 -3.481359 0.417870 1.121849 11 6 0 -3.048395 3.075073 -0.081399 12 1 0 -0.575162 3.312574 -1.104682 13 1 0 1.289354 1.682403 -1.019235 14 1 0 -2.978384 3.732330 0.811428 15 1 0 -3.635871 0.914910 2.098283 16 1 0 -3.003689 3.697427 -0.999443 17 8 0 -4.398079 2.595766 -0.050259 18 16 0 -4.805018 0.975299 -0.019393 19 8 0 -4.581083 0.318865 -1.302372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395028 0.000000 3 C 2.429211 1.404975 0.000000 4 C 2.806142 2.431456 1.407852 0.000000 5 C 2.419279 2.793955 2.428796 1.403627 0.000000 6 C 1.399515 2.420838 2.806046 2.430368 1.395316 7 H 4.026286 2.639737 2.163170 3.426925 4.579778 8 H 1.089018 2.156287 3.415335 3.895158 3.406030 9 H 2.154202 1.088485 2.163432 3.418066 3.882376 10 C 3.789704 2.507998 1.485566 2.506229 3.790451 11 C 4.306147 3.823963 2.545645 1.501109 2.495439 12 H 3.404623 3.883512 3.417298 2.163656 1.089630 13 H 2.160776 3.406943 3.894402 3.415626 2.156752 14 H 4.791137 4.319039 3.082335 2.158979 3.010645 15 H 4.369411 3.144122 2.148624 2.944119 4.235260 16 H 4.825172 4.571352 3.412587 2.175722 2.676198 17 O 5.139215 4.335878 2.947053 2.493718 3.726607 18 S 5.005890 3.916450 2.711890 3.026975 4.346923 19 O 4.902111 3.981270 3.078115 3.363590 4.409333 6 7 8 9 10 6 C 0.000000 7 H 4.820270 0.000000 8 H 2.160496 4.710568 0.000000 9 H 3.406073 2.397657 2.480035 0.000000 10 C 4.291532 1.104158 4.662738 2.718199 0.000000 11 C 3.787752 4.025798 5.395025 4.705334 2.948897 12 H 2.153087 5.540074 4.302789 4.971879 4.667198 13 H 1.088358 5.888095 2.488797 4.304150 5.379870 14 H 4.261982 4.467261 5.855935 5.164051 3.366748 15 H 4.810232 1.769113 5.232260 3.320324 1.106501 16 H 4.050911 4.968993 5.892716 5.520796 3.934913 17 O 4.895020 3.625100 6.204234 4.995469 2.637697 18 S 5.181592 2.437543 5.956173 4.263243 1.834458 19 O 5.082588 2.961038 5.763585 4.316658 2.663840 11 12 13 14 15 11 C 0.000000 12 H 2.687079 0.000000 13 H 4.651358 2.478141 0.000000 14 H 1.110869 3.102120 5.076133 0.000000 15 H 3.124491 5.037431 5.879269 3.166408 0.000000 16 H 1.110013 2.461083 4.742461 1.811384 4.211646 17 O 1.432603 4.029927 5.841236 2.012415 2.832396 18 S 2.738360 4.953018 6.216193 3.409996 2.419732 19 O 3.381803 5.004876 6.033361 4.323024 3.579546 16 17 18 19 16 H 0.000000 17 O 2.014678 0.000000 18 S 3.408117 1.671067 0.000000 19 O 3.740938 2.604910 1.458454 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848404 -0.906066 0.151098 2 6 0 -1.628684 -1.426592 -0.281845 3 6 0 -0.518800 -0.583114 -0.456943 4 6 0 -0.640506 0.792902 -0.185250 5 6 0 -1.867722 1.302501 0.266878 6 6 0 -2.968728 0.460569 0.427635 7 1 0 0.824353 -2.239301 -0.820662 8 1 0 -3.705938 -1.564872 0.279817 9 1 0 -1.535709 -2.492488 -0.481896 10 6 0 0.783049 -1.139315 -0.907202 11 6 0 0.496719 1.750339 -0.393485 12 1 0 -1.963895 2.363602 0.495156 13 1 0 -3.918068 0.865265 0.773319 14 1 0 0.468760 2.173224 -1.420333 15 1 0 0.970499 -0.904115 -1.972044 16 1 0 0.483141 2.578975 0.344964 17 8 0 1.816948 1.205415 -0.282110 18 16 0 2.130779 -0.393406 0.089030 19 8 0 1.863409 -0.704558 1.488596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944973 0.7778690 0.6512639 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1467879382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003845 -0.001095 -0.000055 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772714781948E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112035 -0.000103694 -0.000060526 2 6 0.000050086 -0.000030800 0.000018199 3 6 0.000020812 0.000323941 -0.000177293 4 6 -0.000192859 -0.000410150 0.000451852 5 6 0.000103275 0.000142910 0.000083054 6 6 -0.000085837 0.000040316 -0.000100938 7 1 -0.000017234 -0.000145198 -0.000040643 8 1 -0.000006086 -0.000012765 -0.000024164 9 1 -0.000002483 -0.000004782 0.000002353 10 6 -0.000200050 0.000213200 -0.000076308 11 6 0.000101146 -0.000078747 -0.000460522 12 1 0.000007097 0.000016916 0.000017363 13 1 -0.000004468 -0.000008714 -0.000019749 14 1 -0.000041752 0.000284150 0.000194825 15 1 0.000069364 0.000004749 0.000093950 16 1 0.000193849 0.000017050 -0.000332793 17 8 -0.000167631 0.000135799 0.000737489 18 16 0.000046439 -0.000051803 -0.000112530 19 8 0.000238367 -0.000332380 -0.000193619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737489 RMS 0.000190776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370735 RMS 0.000127151 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6866D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02831 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09522 0.10395 0.12365 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16921 Eigenvalues --- 0.21484 0.21771 0.22000 0.22667 0.23686 Eigenvalues --- 0.24561 0.26311 0.31414 0.32514 0.32946 Eigenvalues --- 0.33125 0.33422 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35603 0.39244 0.40260 0.41466 Eigenvalues --- 0.41966 0.44726 0.45346 0.45805 0.46630 Eigenvalues --- 0.93408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15486786D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92693 -0.25283 -0.95189 0.27778 Iteration 1 RMS(Cart)= 0.03153464 RMS(Int)= 0.00071945 Iteration 2 RMS(Cart)= 0.00082083 RMS(Int)= 0.00025881 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 -0.00008 -0.00010 -0.00027 -0.00030 2.63592 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05795 0.00000 -0.00008 -0.00004 -0.00012 2.05782 R4 2.65502 0.00002 0.00053 0.00032 0.00080 2.65582 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R6 2.66046 -0.00027 -0.00030 -0.00039 -0.00086 2.65959 R7 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80772 R8 2.65247 0.00005 0.00048 0.00043 0.00085 2.65332 R9 2.83669 -0.00002 0.00055 0.00043 0.00081 2.83750 R10 2.63677 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R11 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R13 2.08656 0.00014 0.00039 0.00066 0.00106 2.08761 R14 2.09098 0.00008 0.00088 0.00023 0.00111 2.09209 R15 3.46662 -0.00025 -0.00310 -0.00111 -0.00403 3.46259 R16 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R17 2.09762 0.00029 -0.00023 0.00038 0.00016 2.09778 R18 2.70723 0.00020 -0.00201 -0.00049 -0.00263 2.70459 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75608 0.00036 -0.00026 0.00045 0.00018 2.75626 A1 2.09539 -0.00002 -0.00051 -0.00018 -0.00065 2.09473 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09400 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09444 A4 2.10060 -0.00002 0.00107 0.00035 0.00130 2.10190 A5 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09101 A7 2.08798 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A8 2.10050 -0.00012 -0.00381 -0.00160 -0.00491 2.09559 A9 2.09461 0.00007 0.00456 0.00176 0.00574 2.10035 A10 2.08587 0.00002 -0.00047 -0.00025 -0.00055 2.08531 A11 2.13073 0.00024 0.00515 0.00293 0.00725 2.13799 A12 2.06632 -0.00026 -0.00477 -0.00265 -0.00677 2.05955 A13 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10471 A14 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 1.96277 0.00004 -0.00239 -0.00068 -0.00292 1.95985 A20 1.93966 0.00002 -0.00243 -0.00087 -0.00329 1.93637 A21 1.90391 -0.00021 0.00975 0.00154 0.01099 1.91490 A22 1.85547 -0.00001 -0.00022 -0.00006 -0.00034 1.85514 A23 1.91243 -0.00004 -0.00248 -0.00040 -0.00271 1.90972 A24 1.88781 0.00021 -0.00263 0.00046 -0.00217 1.88564 A25 1.93047 0.00016 -0.00247 0.00021 -0.00195 1.92851 A26 1.95475 -0.00017 -0.00133 -0.00147 -0.00256 1.95219 A27 2.03171 -0.00023 0.00467 0.00122 0.00466 2.03637 A28 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A29 1.81302 0.00003 -0.00301 -0.00225 -0.00494 1.80808 A30 1.81678 0.00021 0.00228 0.00208 0.00483 1.82161 A31 2.15828 -0.00015 0.00001 -0.00137 -0.00269 2.15559 A32 1.70161 0.00014 0.00092 -0.00079 -0.00054 1.70107 A33 1.87518 -0.00033 0.00286 0.00010 0.00300 1.87818 A34 1.96364 0.00014 -0.00493 -0.00029 -0.00513 1.95851 D1 -0.01198 0.00008 -0.00255 0.00013 -0.00245 -0.01443 D2 3.12612 0.00000 -0.00268 0.00095 -0.00175 3.12437 D3 3.13617 0.00006 -0.00304 0.00008 -0.00297 3.13320 D4 -0.00891 -0.00001 -0.00317 0.00090 -0.00227 -0.01119 D5 0.00248 -0.00002 0.00192 0.00007 0.00199 0.00447 D6 -3.13273 -0.00001 0.00129 -0.00012 0.00119 -3.13154 D7 3.13752 0.00000 0.00241 0.00012 0.00251 3.14003 D8 0.00230 0.00000 0.00178 -0.00007 0.00171 0.00402 D9 0.00658 -0.00005 -0.00045 -0.00014 -0.00057 0.00601 D10 3.13275 -0.00011 0.00539 0.00060 0.00594 3.13869 D11 -3.13152 0.00002 -0.00032 -0.00096 -0.00126 -3.13278 D12 -0.00536 -0.00003 0.00552 -0.00022 0.00525 -0.00011 D13 0.00818 -0.00004 0.00404 -0.00005 0.00399 0.01217 D14 -3.10816 -0.00012 0.00867 -0.00125 0.00735 -3.10081 D15 -3.11803 0.00002 -0.00168 -0.00076 -0.00244 -3.12048 D16 0.04881 -0.00006 0.00295 -0.00196 0.00092 0.04973 D17 -0.25697 0.00001 -0.03108 -0.00878 -0.03991 -0.29689 D18 1.82087 0.00004 -0.03465 -0.00990 -0.04453 1.77634 D19 -2.38241 0.00019 -0.03318 -0.00889 -0.04223 -2.42465 D20 2.86913 -0.00005 -0.02528 -0.00805 -0.03341 2.83572 D21 -1.33621 -0.00002 -0.02885 -0.00918 -0.03803 -1.37424 D22 0.74369 0.00013 -0.02738 -0.00817 -0.03573 0.70796 D23 -0.01773 0.00009 -0.00470 0.00025 -0.00448 -0.02221 D24 3.12350 0.00000 -0.00491 0.00099 -0.00395 3.11955 D25 3.09954 0.00018 -0.00904 0.00148 -0.00749 3.09205 D26 -0.04241 0.00009 -0.00925 0.00222 -0.00696 -0.04937 D27 1.58204 0.00005 0.03844 0.02018 0.05855 1.64060 D28 -2.56858 0.00007 0.03554 0.01960 0.05538 -2.51320 D29 -0.48127 0.00004 0.04102 0.02213 0.06332 -0.41795 D30 -1.53457 -0.00004 0.04296 0.01896 0.06179 -1.47279 D31 0.59799 -0.00002 0.04007 0.01838 0.05862 0.65661 D32 2.68530 -0.00004 0.04555 0.02091 0.06655 2.75185 D33 0.01244 -0.00007 0.00173 -0.00026 0.00149 0.01393 D34 -3.13553 -0.00007 0.00235 -0.00007 0.00229 -3.13324 D35 -3.12879 0.00003 0.00193 -0.00100 0.00095 -3.12783 D36 0.00643 0.00002 0.00255 -0.00081 0.00175 0.00818 D37 -1.01025 -0.00012 0.01430 0.00119 0.01573 -0.99452 D38 1.02290 0.00000 0.01017 0.00058 0.01081 1.03371 D39 3.11730 0.00000 0.01250 0.00129 0.01392 3.13122 D40 -1.13273 0.00011 0.00837 0.00067 0.00900 -1.12373 D41 1.10161 -0.00008 0.01555 0.00132 0.01694 1.11855 D42 3.13476 0.00003 0.01142 0.00071 0.01202 -3.13640 D43 -0.02211 -0.00006 -0.05519 -0.03095 -0.08611 -0.10822 D44 -2.14854 -0.00014 -0.05266 -0.03029 -0.08277 -2.23131 D45 2.13811 -0.00026 -0.05222 -0.03046 -0.08269 2.05542 D46 0.68914 0.00012 0.02743 0.01927 0.04644 0.73559 D47 -1.27333 0.00037 0.02528 0.01964 0.04494 -1.22839 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108332 0.001800 NO RMS Displacement 0.031463 0.001200 NO Predicted change in Energy=-2.515518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145140 0.185397 0.035285 2 6 0 -1.096167 -0.149689 0.576146 3 6 0 -2.161200 0.766376 0.535126 4 6 0 -1.971599 2.026161 -0.063004 5 6 0 -0.724218 2.344152 -0.623677 6 6 0 0.331710 1.434021 -0.568631 7 1 0 -3.584878 -0.689949 1.259969 8 1 0 0.967535 -0.527100 0.078069 9 1 0 -1.241278 -1.128159 1.030562 10 6 0 -3.481106 0.399662 1.110377 11 6 0 -3.047528 3.072970 -0.097481 12 1 0 -0.576844 3.309847 -1.106584 13 1 0 1.297127 1.692865 -0.999268 14 1 0 -2.942142 3.767680 0.763255 15 1 0 -3.622212 0.864548 2.105171 16 1 0 -3.028024 3.654566 -1.042826 17 8 0 -4.397812 2.610195 0.007068 18 16 0 -4.821152 0.994002 0.011083 19 8 0 -4.630565 0.370788 -1.293775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394867 0.000000 3 C 2.430345 1.405401 0.000000 4 C 2.806894 2.430888 1.407397 0.000000 5 C 2.418726 2.792339 2.428397 1.404076 0.000000 6 C 1.399495 2.420224 2.806889 2.431362 1.395117 7 H 4.022327 2.636888 2.161745 3.424935 4.575725 8 H 1.088952 2.156244 3.416279 3.895838 3.405667 9 H 2.153638 1.088556 2.163556 3.417453 3.880824 10 C 3.788323 2.505020 1.485781 2.510166 3.793206 11 C 4.306835 3.827154 2.550714 1.501539 2.491149 12 H 3.404014 3.881966 3.416816 2.163850 1.089718 13 H 2.160980 3.406580 3.895224 3.416467 2.156636 14 H 4.784767 4.334560 3.109620 2.158135 2.978120 15 H 4.351851 3.122098 2.146913 2.962237 4.246669 16 H 4.823528 4.563495 3.403374 2.174347 2.683354 17 O 5.149646 4.340699 2.946345 2.496501 3.736831 18 S 5.031747 3.937364 2.720621 3.031632 4.360125 19 O 4.960658 4.032304 3.098247 3.365288 4.427498 6 7 8 9 10 6 C 0.000000 7 H 4.816086 0.000000 8 H 2.160669 4.706153 0.000000 9 H 3.405360 2.395227 2.479389 0.000000 10 C 4.292614 1.104716 4.659931 2.712459 0.000000 11 C 3.785153 4.036207 5.395558 4.710042 2.965381 12 H 2.152576 5.535991 4.302403 4.970388 4.671063 13 H 1.088337 5.883530 2.489484 4.303706 5.380937 14 H 4.235326 4.531036 5.848093 5.189762 3.428487 15 H 4.806975 1.769807 5.206880 3.285500 1.107088 16 H 4.055057 4.948511 5.891284 5.510522 3.928863 17 O 4.907463 3.622371 6.215675 4.998653 2.635165 18 S 5.204005 2.433881 5.985577 4.284670 1.832324 19 O 5.126449 2.956389 5.833257 4.374546 2.664965 11 12 13 14 15 11 C 0.000000 12 H 2.679305 0.000000 13 H 4.646927 2.477481 0.000000 14 H 1.111124 3.049679 5.038129 0.000000 15 H 3.171603 5.056591 5.875674 3.269772 0.000000 16 H 1.110095 2.476121 4.749431 1.811657 4.248193 17 O 1.431209 4.040981 5.855470 2.007628 2.837406 18 S 2.734892 4.962506 6.240397 3.433619 2.416489 19 O 3.352449 5.010565 6.080473 4.315209 3.579582 16 17 18 19 16 H 0.000000 17 O 2.017253 0.000000 18 S 3.377075 1.670722 0.000000 19 O 3.662555 2.600251 1.458551 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865057 -0.898611 0.147552 2 6 0 -1.642584 -1.429226 -0.264351 3 6 0 -0.524547 -0.594363 -0.432127 4 6 0 -0.641874 0.784315 -0.174744 5 6 0 -1.871574 1.303767 0.260500 6 6 0 -2.980071 0.470577 0.413410 7 1 0 0.813588 -2.264796 -0.735753 8 1 0 -3.728615 -1.551038 0.267649 9 1 0 -1.553673 -2.497354 -0.454487 10 6 0 0.774705 -1.168669 -0.867629 11 6 0 0.494968 1.743194 -0.381533 12 1 0 -1.963708 2.366882 0.481369 13 1 0 -3.931014 0.884076 0.743871 14 1 0 0.437499 2.202730 -1.391543 15 1 0 0.950321 -0.978951 -1.944109 16 1 0 0.504174 2.544893 0.386259 17 8 0 1.815563 1.193299 -0.336764 18 16 0 2.140682 -0.392778 0.075510 19 8 0 1.904029 -0.654287 1.490777 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112586 0.7717181 0.6464270 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9591418286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006948 -0.001809 0.000006 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773083697933E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187243 -0.000136562 -0.000058882 2 6 0.000089165 -0.000106765 -0.000053938 3 6 -0.000008468 0.000395401 -0.000247939 4 6 -0.000219553 -0.000412599 0.000646388 5 6 0.000201053 0.000164329 0.000038660 6 6 -0.000143909 0.000069371 -0.000149892 7 1 0.000014709 -0.000105791 0.000013002 8 1 -0.000007427 -0.000029147 -0.000069126 9 1 -0.000004988 0.000014438 0.000027822 10 6 -0.000206809 0.000072465 0.000188284 11 6 0.000302922 0.000029137 -0.000636783 12 1 0.000017283 0.000037236 0.000086698 13 1 0.000000174 -0.000025203 -0.000031098 14 1 -0.000091361 0.000377090 0.000216242 15 1 0.000083748 -0.000020919 0.000036466 16 1 0.000252495 0.000002694 -0.000436618 17 8 -0.000352452 0.000333796 0.001082227 18 16 -0.000081132 -0.000042238 -0.000263449 19 8 0.000341793 -0.000616735 -0.000388065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082227 RMS 0.000273189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655354 RMS 0.000198809 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.69D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.2002D-01 7.2581D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08800 0.09672 0.10479 0.12383 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17562 Eigenvalues --- 0.21597 0.21999 0.22248 0.22765 0.23694 Eigenvalues --- 0.24583 0.26293 0.31468 0.32516 0.32996 Eigenvalues --- 0.33138 0.33389 0.34860 0.34914 0.34989 Eigenvalues --- 0.35000 0.35185 0.39260 0.40626 0.41460 Eigenvalues --- 0.43612 0.44809 0.45440 0.45816 0.47093 Eigenvalues --- 0.94765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.41969380D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80808 9.21768 -2.68030 -2.76901 1.03972 Iteration 1 RMS(Cart)= 0.05444112 RMS(Int)= 0.00242423 Iteration 2 RMS(Cart)= 0.00271061 RMS(Int)= 0.00101228 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00101228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.00013 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R5 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R6 2.65959 -0.00021 0.00291 -0.00200 0.00020 2.65979 R7 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R9 2.83750 0.00003 -0.00117 -0.00089 -0.00276 2.83474 R10 2.63639 -0.00011 0.00127 -0.00045 0.00099 2.63738 R11 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05669 R13 2.08761 0.00010 -0.00304 0.00179 -0.00125 2.08637 R14 2.09209 0.00001 -0.00161 0.00055 -0.00107 2.09103 R15 3.46259 -0.00015 0.00649 -0.00196 0.00523 3.46782 R16 2.09972 0.00039 -0.00106 0.00055 -0.00051 2.09921 R17 2.09778 0.00038 -0.00106 0.00082 -0.00024 2.09754 R18 2.70459 0.00047 0.00479 -0.00171 0.00256 2.70716 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00066 -0.00171 0.00041 -0.00130 2.75497 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09400 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A3 2.09444 -0.00001 -0.00060 0.00029 -0.00038 2.09405 A4 2.10190 -0.00002 -0.00206 0.00010 -0.00243 2.09947 A5 2.09028 0.00003 0.00110 -0.00017 0.00116 2.09144 A6 2.09101 0.00000 0.00095 0.00007 0.00126 2.09227 A7 2.08721 0.00005 0.00108 0.00010 0.00136 2.08858 A8 2.09559 -0.00022 0.00852 -0.00027 0.01019 2.10577 A9 2.10035 0.00017 -0.00961 0.00018 -0.01164 2.08871 A10 2.08531 -0.00001 0.00074 0.00024 0.00165 2.08696 A11 2.13799 0.00035 -0.01388 0.00207 -0.01502 2.12296 A12 2.05955 -0.00034 0.01316 -0.00239 0.01329 2.07284 A13 2.10471 -0.00003 -0.00167 0.00002 -0.00229 2.10242 A14 2.09186 0.00000 0.00063 0.00023 0.00117 2.09304 A15 2.08661 0.00003 0.00104 -0.00024 0.00111 2.08773 A16 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A17 2.09578 -0.00002 -0.00060 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.95985 0.00008 0.00462 -0.00061 0.00453 1.96438 A20 1.93637 0.00007 0.00651 -0.00110 0.00543 1.94180 A21 1.91490 -0.00040 -0.01539 0.00036 -0.01610 1.89880 A22 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A23 1.90972 -0.00001 0.00286 -0.00100 0.00254 1.91226 A24 1.88564 0.00034 0.00103 0.00220 0.00318 1.88882 A25 1.92851 0.00028 0.00033 0.00034 0.00175 1.93026 A26 1.95219 -0.00024 0.00650 -0.00150 0.00601 1.95820 A27 2.03637 -0.00035 -0.00450 -0.00017 -0.00948 2.02689 A28 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A29 1.80808 0.00004 0.01137 -0.00172 0.01082 1.81890 A30 1.82161 0.00029 -0.01344 0.00258 -0.00897 1.81264 A31 2.15559 -0.00026 0.01209 -0.00191 0.00487 2.16046 A32 1.70107 0.00024 0.00580 -0.00202 0.00121 1.70228 A33 1.87818 -0.00053 -0.00390 0.00017 -0.00352 1.87466 A34 1.95851 0.00028 0.00571 -0.00043 0.00565 1.96416 D1 -0.01443 0.00013 0.00141 -0.00002 0.00129 -0.01313 D2 3.12437 0.00003 -0.00049 0.00058 0.00000 3.12437 D3 3.13320 0.00011 0.00103 0.00060 0.00160 3.13480 D4 -0.01119 0.00000 -0.00087 0.00121 0.00030 -0.01088 D5 0.00447 -0.00004 -0.00235 0.00087 -0.00148 0.00299 D6 -3.13154 -0.00003 -0.00159 0.00066 -0.00087 -3.13241 D7 3.14003 -0.00002 -0.00197 0.00025 -0.00179 3.13824 D8 0.00402 -0.00001 -0.00121 0.00003 -0.00118 0.00284 D9 0.00601 -0.00008 0.00180 -0.00064 0.00126 0.00727 D10 3.13869 -0.00015 -0.00819 0.00166 -0.00675 3.13194 D11 -3.13278 0.00003 0.00370 -0.00124 0.00256 -3.13023 D12 -0.00011 -0.00005 -0.00629 0.00106 -0.00546 -0.00557 D13 0.01217 -0.00007 -0.00400 0.00044 -0.00357 0.00860 D14 -3.10081 -0.00020 -0.00405 0.00372 -0.00069 -3.10150 D15 -3.12048 0.00001 0.00608 -0.00186 0.00425 -3.11623 D16 0.04973 -0.00012 0.00603 0.00141 0.00713 0.05685 D17 -0.29689 0.00008 0.06998 -0.00958 0.06021 -0.23668 D18 1.77634 0.00011 0.07856 -0.01041 0.06824 1.84458 D19 -2.42465 0.00032 0.07406 -0.00814 0.06525 -2.35940 D20 2.83572 0.00000 0.05987 -0.00726 0.05226 2.88798 D21 -1.37424 0.00003 0.06845 -0.00810 0.06029 -1.31395 D22 0.70796 0.00024 0.06395 -0.00583 0.05731 0.76527 D23 -0.02221 0.00016 0.00311 0.00041 0.00342 -0.01879 D24 3.11955 0.00003 0.00141 0.00075 0.00206 3.12161 D25 3.09205 0.00030 0.00257 -0.00265 0.00017 3.09222 D26 -0.04937 0.00017 0.00087 -0.00230 -0.00119 -0.05056 D27 1.64060 0.00005 -0.12596 0.01145 -0.11470 1.52589 D28 -2.51320 0.00010 -0.12178 0.01143 -0.10936 -2.62256 D29 -0.41795 0.00003 -0.13811 0.01357 -0.12369 -0.54164 D30 -1.47279 -0.00009 -0.12575 0.01464 -0.11167 -1.58446 D31 0.65661 -0.00004 -0.12158 0.01462 -0.10633 0.55027 D32 2.75185 -0.00011 -0.13791 0.01676 -0.12066 2.63119 D33 0.01393 -0.00010 0.00010 -0.00108 -0.00089 0.01304 D34 -3.13324 -0.00011 -0.00066 -0.00086 -0.00150 -3.13474 D35 -3.12783 0.00002 0.00179 -0.00142 0.00047 -3.12736 D36 0.00818 0.00001 0.00103 -0.00121 -0.00014 0.00804 D37 -0.99452 -0.00021 -0.02114 -0.00199 -0.02225 -1.01678 D38 1.03371 0.00004 -0.01366 -0.00325 -0.01665 1.01706 D39 3.13122 -0.00004 -0.01866 -0.00080 -0.01900 3.11222 D40 -1.12373 0.00021 -0.01117 -0.00206 -0.01340 -1.13713 D41 1.11855 -0.00016 -0.02175 -0.00176 -0.02328 1.09527 D42 -3.13640 0.00009 -0.01427 -0.00302 -0.01768 3.12911 D43 -0.10822 -0.00002 0.18931 -0.02361 0.16562 0.05740 D44 -2.23131 -0.00020 0.18309 -0.02266 0.16111 -2.07020 D45 2.05542 -0.00033 0.18417 -0.02365 0.16045 2.21587 D46 0.73559 0.00019 -0.10936 0.01729 -0.09295 0.64264 D47 -1.22839 0.00058 -0.10967 0.01823 -0.09135 -1.31974 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.195016 0.001800 NO RMS Displacement 0.054643 0.001200 NO Predicted change in Energy=-1.652850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133819 0.177137 0.014936 2 6 0 -1.102715 -0.149214 0.573121 3 6 0 -2.158844 0.776131 0.545375 4 6 0 -1.967497 2.033792 -0.056897 5 6 0 -0.726198 2.344405 -0.632009 6 6 0 0.322820 1.424817 -0.590319 7 1 0 -3.586250 -0.646819 1.332797 8 1 0 0.950775 -0.542360 0.045239 9 1 0 -1.250128 -1.126770 1.028559 10 6 0 -3.481882 0.432699 1.126179 11 6 0 -3.048186 3.074103 -0.066698 12 1 0 -0.577673 3.309179 -1.116224 13 1 0 1.284783 1.675844 -1.033186 14 1 0 -3.002921 3.693269 0.854484 15 1 0 -3.643692 0.951391 2.090115 16 1 0 -2.985914 3.735065 -0.956238 17 8 0 -4.394409 2.585164 -0.096130 18 16 0 -4.795420 0.965072 -0.039482 19 8 0 -4.555684 0.285426 -1.306756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395382 0.000000 3 C 2.428263 1.404437 0.000000 4 C 2.804970 2.431109 1.407501 0.000000 5 C 2.419756 2.795039 2.428619 1.402874 0.000000 6 C 1.399557 2.421429 2.805219 2.429185 1.395643 7 H 4.031697 2.644365 2.163864 3.425973 4.581242 8 H 1.089042 2.156396 3.414423 3.894009 3.406511 9 H 2.154742 1.088471 2.163392 3.417892 3.883432 10 C 3.791235 2.510963 1.485163 2.501306 3.786771 11 C 4.303979 3.818901 2.538945 1.500078 2.498732 12 H 3.405206 3.884590 3.417213 2.163422 1.089639 13 H 2.160879 3.407522 3.893572 3.414468 2.156841 14 H 4.786143 4.295885 3.052492 2.157911 3.035220 15 H 4.378975 3.157399 2.149816 2.931021 4.226371 16 H 4.830607 4.579629 3.419675 2.177227 2.673083 17 O 5.129891 4.331279 2.946503 2.489067 3.714957 18 S 4.992113 3.905507 2.707266 3.023180 4.337304 19 O 4.873400 3.955483 3.068553 3.364170 4.399958 6 7 8 9 10 6 C 0.000000 7 H 4.823990 0.000000 8 H 2.160567 4.717342 0.000000 9 H 3.406689 2.404243 2.480409 0.000000 10 C 4.290271 1.104057 4.665578 2.724372 0.000000 11 C 3.789196 4.011653 5.392869 4.698930 2.930540 12 H 2.153667 5.540682 4.303429 4.972920 4.662289 13 H 1.088356 5.892335 2.488974 4.304789 5.378602 14 H 4.277135 4.405158 5.850397 5.131799 3.306741 15 H 4.810621 1.769493 5.246135 3.342874 1.106524 16 H 4.052019 4.980060 5.898885 5.530806 3.935488 17 O 4.882917 3.625006 6.194545 4.992984 2.638153 18 S 5.168284 2.437916 5.941236 4.252718 1.835094 19 O 5.060760 2.962452 5.730114 4.286572 2.663440 11 12 13 14 15 11 C 0.000000 12 H 2.694476 0.000000 13 H 4.654444 2.478593 0.000000 14 H 1.110851 3.148499 5.100756 0.000000 15 H 3.084214 5.023967 5.879601 3.074942 0.000000 16 H 1.109968 2.450836 4.741852 1.811284 4.178729 17 O 1.432566 4.016499 5.827363 2.016880 2.830628 18 S 2.738901 4.944047 6.201734 3.384566 2.421125 19 O 3.403970 5.000395 6.009921 4.323820 3.579660 16 17 18 19 16 H 0.000000 17 O 2.011447 0.000000 18 S 3.433310 1.669945 0.000000 19 O 3.806186 2.603923 1.457866 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839785 -0.909756 0.151104 2 6 0 -1.621317 -1.424833 -0.292880 3 6 0 -0.515945 -0.576681 -0.469614 4 6 0 -0.639693 0.796816 -0.188101 5 6 0 -1.863839 1.300933 0.275996 6 6 0 -2.961749 0.454654 0.437934 7 1 0 0.833473 -2.219844 -0.871355 8 1 0 -3.695008 -1.571543 0.280115 9 1 0 -1.526486 -2.489320 -0.499388 10 6 0 0.788028 -1.118287 -0.930077 11 6 0 0.496588 1.750845 -0.409299 12 1 0 -1.960576 2.359969 0.513479 13 1 0 -3.909843 0.854650 0.792388 14 1 0 0.488413 2.133192 -1.452244 15 1 0 0.981220 -0.854490 -1.987188 16 1 0 0.467955 2.607731 0.295652 17 8 0 1.813754 1.212910 -0.242138 18 16 0 2.125154 -0.392513 0.096040 19 8 0 1.844328 -0.735696 1.484829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871285 0.7813266 0.6543179 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3128571475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011105 0.002672 -0.000096 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772023145243E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193937 -0.000042319 -0.000044813 2 6 0.000174373 -0.000197660 -0.000045731 3 6 -0.000010046 -0.000125901 0.000177631 4 6 0.000226784 0.000103702 0.000508423 5 6 0.000388598 0.000121774 -0.000160644 6 6 -0.000121362 0.000001717 -0.000083110 7 1 0.000055371 -0.000118128 0.000021664 8 1 -0.000014679 -0.000006504 -0.000050059 9 1 0.000004044 0.000029405 0.000021684 10 6 -0.000284824 -0.000277126 0.000178592 11 6 0.000168195 0.000375309 -0.000642468 12 1 0.000016881 0.000012669 0.000069259 13 1 -0.000009653 -0.000036169 -0.000022112 14 1 -0.000085329 0.000263677 0.000139528 15 1 0.000125580 -0.000099124 -0.000001399 16 1 0.000183642 0.000042132 -0.000276106 17 8 -0.000682691 0.000673081 0.000609322 18 16 -0.000180249 -0.000182149 0.000019627 19 8 0.000239303 -0.000538386 -0.000419289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682691 RMS 0.000251587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908748 RMS 0.000208277 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.42D-01 Trust test=-6.42D-01 RLast= 4.48D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00749 0.01446 0.01618 0.01849 Eigenvalues --- 0.01984 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05934 0.06456 0.07112 Eigenvalues --- 0.07609 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14630 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21766 0.22003 0.22654 0.23491 Eigenvalues --- 0.24444 0.24730 0.32347 0.32503 0.32885 Eigenvalues --- 0.33132 0.33205 0.34308 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37448 0.39721 0.41453 Eigenvalues --- 0.43782 0.45083 0.45795 0.46230 0.57838 Eigenvalues --- 0.92264 Eigenvalue 1 is 6.06D-05 Eigenvector: D43 D44 D45 D29 D32 1 0.37900 0.37387 0.37104 -0.27483 -0.26482 D27 D30 D28 D31 D46 1 -0.25740 -0.24738 -0.24432 -0.23430 -0.22863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94563846D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.133D+01 DidBck=T Rises=F En-DIIS coefs: 0.32738 0.00000 0.00000 0.00000 0.67262 Iteration 1 RMS(Cart)= 0.11439434 RMS(Int)= 0.24410058 Iteration 2 RMS(Cart)= 0.09670900 RMS(Int)= 0.17430035 Iteration 3 RMS(Cart)= 0.06956107 RMS(Int)= 0.11017140 Iteration 4 RMS(Cart)= 0.06654882 RMS(Int)= 0.05565051 Iteration 5 RMS(Cart)= 0.03828381 RMS(Int)= 0.03365772 Iteration 6 RMS(Cart)= 0.00718172 RMS(Int)= 0.03322785 Iteration 7 RMS(Cart)= 0.00024181 RMS(Int)= 0.03322745 Iteration 8 RMS(Cart)= 0.00001055 RMS(Int)= 0.03322745 Iteration 9 RMS(Cart)= 0.00000073 RMS(Int)= 0.03322745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63637 R2 2.64478 0.00003 0.00010 -0.00047 0.01245 2.65723 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01344 0.00953 2.66353 R5 2.05691 -0.00002 -0.00007 0.00095 0.00087 2.05779 R6 2.65979 0.00056 0.00064 -0.00391 -0.01116 2.64863 R7 2.80655 0.00011 0.00055 0.00526 0.03842 2.84497 R8 2.65105 0.00033 0.00057 0.01706 0.00914 2.66019 R9 2.83474 0.00059 0.00091 0.01979 -0.00658 2.82816 R10 2.63738 -0.00007 -0.00029 -0.00860 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R13 2.08637 0.00011 -0.00013 0.00575 0.00562 2.09199 R14 2.09103 -0.00007 -0.00071 0.00426 0.00355 2.09458 R15 3.46782 0.00014 0.00155 -0.03627 -0.00855 3.45928 R16 2.09921 0.00026 0.00010 0.00284 0.00293 2.10214 R17 2.09754 0.00026 0.00046 0.00229 0.00275 2.10028 R18 2.70716 0.00073 0.00190 -0.00973 -0.03731 2.66985 R19 3.15574 0.00091 0.00234 0.01819 0.00772 3.16346 R20 2.75497 0.00065 0.00102 0.01324 0.01426 2.76923 A1 2.09574 0.00012 0.00021 -0.00809 -0.00165 2.09409 A2 2.09337 -0.00005 0.00009 0.00599 0.00297 2.09634 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00130 2.09275 A4 2.09947 -0.00002 -0.00020 0.01722 0.00588 2.10535 A5 2.09144 0.00002 0.00031 -0.00680 -0.00094 2.09050 A6 2.09227 0.00000 -0.00011 -0.01040 -0.00495 2.08732 A7 2.08858 -0.00001 0.00021 -0.00735 -0.00933 2.07924 A8 2.10577 -0.00018 -0.00026 -0.07537 -0.02858 2.07719 A9 2.08871 0.00019 -0.00004 0.08336 0.03777 2.12649 A10 2.08696 -0.00014 -0.00032 -0.01460 0.00983 2.09680 A11 2.12296 0.00025 0.00088 0.11959 0.01452 2.13749 A12 2.07284 -0.00011 -0.00037 -0.10406 -0.02405 2.04879 A13 2.10242 -0.00005 -0.00006 0.01826 -0.00151 2.10091 A14 2.09304 0.00002 -0.00009 -0.01046 -0.00071 2.09232 A15 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08998 A17 2.09550 -0.00007 -0.00037 0.00084 -0.00049 2.09500 A18 2.09465 -0.00003 0.00014 0.00438 0.00355 2.09820 A19 1.96438 0.00007 0.00092 -0.02680 -0.01185 1.95253 A20 1.94180 -0.00001 0.00086 -0.03065 -0.03400 1.90780 A21 1.89880 -0.00032 -0.00544 0.08492 0.05940 1.95820 A22 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 A23 1.91226 0.00009 0.00203 -0.00914 0.00170 1.91396 A24 1.88882 0.00024 0.00200 -0.01501 -0.00965 1.87917 A25 1.93026 0.00020 0.00247 -0.00356 0.05623 1.98649 A26 1.95820 -0.00013 -0.00140 -0.05642 -0.04086 1.91734 A27 2.02689 -0.00027 -0.00110 0.08319 -0.08357 1.94331 A28 1.90750 -0.00002 0.00024 0.00030 -0.00782 1.89968 A29 1.81890 -0.00001 -0.00123 -0.08513 -0.02992 1.78898 A30 1.81264 0.00024 0.00097 0.06083 0.11157 1.92422 A31 2.16046 -0.00031 -0.00169 -0.02446 -0.18472 1.97574 A32 1.70228 0.00044 -0.00140 -0.01976 -0.11248 1.58981 A33 1.87466 -0.00040 -0.00252 0.01477 0.00173 1.87640 A34 1.96416 0.00011 0.00407 -0.02148 -0.00646 1.95770 D1 -0.01313 0.00007 0.00343 0.01214 0.01592 0.00279 D2 3.12437 0.00000 0.00343 0.01879 0.02359 -3.13522 D3 3.13480 0.00007 0.00377 0.00964 0.01306 -3.13533 D4 -0.01088 0.00000 0.00377 0.01629 0.02072 0.00984 D5 0.00299 -0.00002 -0.00217 -0.00206 -0.00493 -0.00194 D6 -3.13241 0.00000 -0.00148 -0.00524 -0.00713 -3.13954 D7 3.13824 -0.00002 -0.00251 0.00045 -0.00205 3.13619 D8 0.00284 0.00000 -0.00182 -0.00273 -0.00425 -0.00141 D9 0.00727 -0.00005 -0.00031 -0.01082 -0.01019 -0.00292 D10 3.13194 -0.00016 -0.00549 0.03354 0.03113 -3.12012 D11 -3.13023 0.00002 -0.00031 -0.01748 -0.01785 3.13510 D12 -0.00557 -0.00008 -0.00549 0.02688 0.02346 0.01790 D13 0.00860 -0.00003 -0.00404 -0.00067 -0.00640 0.00221 D14 -3.10150 -0.00022 -0.01348 -0.03403 -0.05401 3.12767 D15 -3.11623 0.00008 0.00109 -0.04305 -0.04826 3.11870 D16 0.05685 -0.00011 -0.00835 -0.07641 -0.09588 -0.03902 D17 -0.23668 0.00007 0.01433 -0.35274 -0.34135 -0.57804 D18 1.84458 0.00004 0.01540 -0.39964 -0.38227 1.46231 D19 -2.35940 0.00013 0.01494 -0.38281 -0.37825 -2.73765 D20 2.88798 -0.00004 0.00915 -0.30925 -0.29935 2.58863 D21 -1.31395 -0.00007 0.01022 -0.35615 -0.34026 -1.65421 D22 0.76527 0.00002 0.00976 -0.33932 -0.33625 0.42902 D23 -0.01879 0.00008 0.00533 0.01066 0.01739 -0.00140 D24 3.12161 -0.00001 0.00539 0.01998 0.02581 -3.13577 D25 3.09222 0.00028 0.01451 0.04705 0.06329 -3.12767 D26 -0.05056 0.00018 0.01457 0.05637 0.07172 0.02115 D27 1.52589 0.00010 0.00517 0.82374 0.81383 2.33972 D28 -2.62256 0.00013 0.00627 0.78191 0.81413 -1.80842 D29 -0.54164 0.00015 0.00565 0.88046 0.86993 0.32829 D30 -1.58446 -0.00009 -0.00420 0.78912 0.76688 -0.81758 D31 0.55027 -0.00006 -0.00309 0.74729 0.76719 1.31746 D32 2.63119 -0.00004 -0.00371 0.84584 0.82298 -2.82901 D33 0.01304 -0.00006 -0.00223 -0.00933 -0.01179 0.00125 D34 -3.13474 -0.00008 -0.00291 -0.00616 -0.00960 3.13885 D35 -3.12736 0.00003 -0.00229 -0.01863 -0.02020 3.13562 D36 0.00804 0.00001 -0.00298 -0.01546 -0.01801 -0.00997 D37 -1.01678 -0.00006 -0.00881 0.07738 0.09908 -0.91770 D38 1.01706 0.00012 -0.00571 0.05020 0.04944 1.06650 D39 3.11222 0.00001 -0.00771 0.06126 0.07225 -3.09871 D40 -1.13713 0.00019 -0.00462 0.03408 0.02262 -1.11451 D41 1.09527 -0.00011 -0.00978 0.08137 0.08695 1.18222 D42 3.12911 0.00007 -0.00668 0.05419 0.03731 -3.11677 D43 0.05740 -0.00007 -0.00670 -1.21397 -1.16498 -1.10758 D44 -2.07020 -0.00015 -0.00827 -1.19708 -1.16763 3.04535 D45 2.21587 -0.00022 -0.00844 -1.18828 -1.19071 1.02516 D46 0.64264 0.00011 0.00866 0.73226 0.67942 1.32206 D47 -1.31974 0.00030 0.01093 0.73232 0.73186 -0.58788 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460900 0.001800 NO RMS Displacement 0.347940 0.001200 NO Predicted change in Energy=-8.119376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191173 0.218286 0.113854 2 6 0 -1.069776 -0.156164 0.578732 3 6 0 -2.162640 0.728679 0.482089 4 6 0 -1.966962 1.995276 -0.085278 5 6 0 -0.693512 2.371184 -0.552899 6 6 0 0.381335 1.490280 -0.454574 7 1 0 -3.660296 -0.791623 0.905723 8 1 0 1.028140 -0.474011 0.187375 9 1 0 -1.211941 -1.139788 1.023761 10 6 0 -3.500863 0.297823 1.020638 11 6 0 -3.077584 2.986329 -0.240646 12 1 0 -0.544834 3.359138 -0.988373 13 1 0 1.364287 1.782586 -0.819272 14 1 0 -2.808645 4.016570 0.081409 15 1 0 -3.538353 0.495956 2.110546 16 1 0 -3.410631 3.016988 -1.300550 17 8 0 -4.165877 2.675838 0.605098 18 16 0 -4.885189 1.208367 0.242474 19 8 0 -4.853047 0.916619 -1.193244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.436501 1.409482 0.000000 4 C 2.802658 2.423747 1.401594 0.000000 5 C 2.421198 2.794576 2.434617 1.407711 0.000000 6 C 1.406144 2.425742 2.815881 2.430206 1.393182 7 H 4.059654 2.687290 2.175720 3.408265 4.575231 8 H 1.088667 2.157647 3.422631 3.891318 3.406939 9 H 2.154304 1.088934 2.165273 3.410081 3.883498 10 C 3.802593 2.512283 1.505494 2.541112 3.828324 11 C 4.297965 3.818106 2.540955 1.496598 2.481875 12 H 3.409041 3.884422 3.420361 2.167521 1.089860 13 H 2.166554 3.411427 3.904289 3.417777 2.156835 14 H 4.840137 4.547824 3.374625 2.195870 2.753802 15 H 4.239486 2.977513 2.144439 3.088507 4.324759 16 H 4.775591 4.368089 3.157791 2.145918 2.891155 17 O 5.026407 4.196043 2.796341 2.403125 3.673022 18 S 5.173611 4.066004 2.774849 3.040180 4.422094 19 O 5.257408 4.313224 3.174957 3.274229 4.452812 6 7 8 9 10 6 C 0.000000 7 H 4.836557 0.000000 8 H 2.165386 4.753771 0.000000 9 H 3.411930 2.475802 2.482089 0.000000 10 C 4.320841 1.107031 4.669253 2.702943 0.000000 11 C 3.774659 3.990819 5.386476 4.701510 2.999678 12 H 2.152988 5.524719 4.306932 4.973334 4.705941 13 H 1.088412 5.903270 2.493705 4.309756 5.409203 14 H 4.104314 4.952124 5.907408 5.479555 3.897486 15 H 4.788787 1.767577 5.048989 3.044495 1.108405 16 H 4.174389 4.408570 5.839836 5.245517 3.576299 17 O 4.817218 3.516999 6.088831 4.843555 2.503972 18 S 5.319927 2.437257 6.148243 4.429107 1.830570 19 O 5.317281 2.957432 6.199058 4.733030 2.666943 11 12 13 14 15 11 C 0.000000 12 H 2.667003 0.000000 13 H 4.638320 2.481703 0.000000 14 H 1.112404 2.588724 4.818223 0.000000 15 H 3.455774 5.173226 5.854496 4.128510 0.000000 16 H 1.111421 2.902984 4.955322 1.808691 4.243524 17 O 1.412823 4.014723 5.780090 1.978355 2.722508 18 S 2.581083 4.997948 6.364980 3.496281 2.410641 19 O 2.888497 4.956670 6.288481 3.926069 3.580559 16 17 18 19 16 H 0.000000 17 O 2.078045 0.000000 18 S 2.797562 1.674031 0.000000 19 O 2.550221 2.607890 1.465413 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950231 -0.833833 0.132970 2 6 0 -1.719479 -1.441623 -0.116346 3 6 0 -0.547601 -0.667690 -0.236219 4 6 0 -0.633369 0.725123 -0.105146 5 6 0 -1.876491 1.336218 0.145576 6 6 0 -3.030009 0.563947 0.263691 7 1 0 0.803783 -2.365175 -0.074782 8 1 0 -3.849177 -1.440227 0.229813 9 1 0 -1.662487 -2.523831 -0.222905 10 6 0 0.756587 -1.358631 -0.533213 11 6 0 0.564971 1.616479 -0.201436 12 1 0 -1.939252 2.420047 0.241338 13 1 0 -3.989448 1.038857 0.460103 14 1 0 0.409086 2.510850 -0.844276 15 1 0 0.845600 -1.519351 -1.626285 16 1 0 0.868074 1.952458 0.813702 17 8 0 1.641545 0.963294 -0.842067 18 16 0 2.200851 -0.369562 0.002356 19 8 0 2.097698 -0.188366 1.452860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709150 0.7488825 0.6345078 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9080127661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997181 0.073999 -0.012283 0.001791 Ang= 8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741245075876E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001626653 0.003633047 -0.001393233 2 6 -0.000103488 0.001008962 -0.000140059 3 6 -0.006073828 -0.005826352 0.003651164 4 6 0.009211347 0.001291382 -0.000801585 5 6 0.000192688 -0.001983861 0.001282168 6 6 -0.000839394 -0.004207614 0.001438109 7 1 0.001396711 0.001217209 -0.000933024 8 1 -0.000227180 0.000302614 0.000093758 9 1 0.000108014 0.000212784 -0.000446667 10 6 0.006450284 -0.004978016 -0.003260500 11 6 0.007648346 0.009646449 -0.003718771 12 1 -0.000312967 -0.000550538 -0.000100111 13 1 -0.000256110 -0.000261008 0.000313042 14 1 0.001896997 -0.001101761 -0.000216805 15 1 -0.000082447 0.000599778 -0.000135825 16 1 -0.001489997 0.001374606 -0.001431873 17 8 -0.012282115 0.013989416 -0.000955325 18 16 -0.002885670 -0.017489186 0.006922558 19 8 -0.000724538 0.003122090 -0.000167023 ------------------------------------------------------------------- Cartesian Forces: Max 0.017489186 RMS 0.004579320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013988844 RMS 0.002964863 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.18D-03 DEPred=-8.12D-03 R=-3.92D-01 Trust test=-3.92D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51952. Iteration 1 RMS(Cart)= 0.09266995 RMS(Int)= 0.06914578 Iteration 2 RMS(Cart)= 0.06301275 RMS(Int)= 0.01332260 Iteration 3 RMS(Cart)= 0.01315032 RMS(Int)= 0.00615758 Iteration 4 RMS(Cart)= 0.00022385 RMS(Int)= 0.00615466 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00615466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00267 -0.00023 0.00000 -0.00170 2.63467 R2 2.65723 -0.00502 -0.00653 0.00000 -0.00878 2.64844 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66353 -0.00231 -0.00401 0.00000 -0.00324 2.66030 R5 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R6 2.64863 0.00676 0.00570 0.00000 0.00734 2.65597 R7 2.84497 -0.00605 -0.01935 0.00000 -0.02450 2.82047 R8 2.66019 -0.00147 -0.00357 0.00000 -0.00212 2.65806 R9 2.82816 0.00993 0.00485 0.00000 0.00923 2.83739 R10 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R13 2.09199 -0.00130 -0.00227 0.00000 -0.00227 2.08971 R14 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09329 R15 3.45928 0.00131 0.00172 0.00000 -0.00211 3.45716 R16 2.10214 -0.00062 -0.00126 0.00000 -0.00126 2.10088 R17 2.10028 0.00185 -0.00130 0.00000 -0.00130 2.09898 R18 2.66985 0.01394 0.01805 0.00000 0.02324 2.69309 R19 3.16346 0.01399 -0.00325 0.00000 -0.00230 3.16116 R20 2.76923 -0.00047 -0.00674 0.00000 -0.00674 2.76249 A1 2.09409 0.00103 0.00034 0.00000 -0.00070 2.09338 A2 2.09634 -0.00048 -0.00122 0.00000 -0.00070 2.09565 A3 2.09275 -0.00054 0.00088 0.00000 0.00139 2.09415 A4 2.10535 0.00061 -0.00179 0.00000 0.00027 2.10562 A5 2.09050 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A6 2.08732 -0.00017 0.00191 0.00000 0.00089 2.08821 A7 2.07924 -0.00059 0.00414 0.00000 0.00426 2.08351 A8 2.07719 -0.00436 0.00956 0.00000 0.00090 2.07809 A9 2.12649 0.00496 -0.01358 0.00000 -0.00492 2.12157 A10 2.09680 -0.00252 -0.00597 0.00000 -0.01011 2.08668 A11 2.13749 0.00020 0.00026 0.00000 0.01862 2.15611 A12 2.04879 0.00230 0.00559 0.00000 -0.00843 2.04036 A13 2.10091 0.00063 0.00197 0.00000 0.00538 2.10629 A14 2.09232 -0.00049 -0.00024 0.00000 -0.00194 2.09038 A15 2.08993 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A16 2.08998 0.00084 0.00120 0.00000 0.00084 2.09082 A17 2.09500 -0.00065 0.00040 0.00000 0.00058 2.09558 A18 2.09820 -0.00019 -0.00160 0.00000 -0.00143 2.09677 A19 1.95253 -0.00092 0.00381 0.00000 0.00152 1.95404 A20 1.90780 -0.00093 0.01484 0.00000 0.01539 1.92319 A21 1.95820 0.00144 -0.02250 0.00000 -0.01895 1.93925 A22 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 A23 1.91396 0.00049 -0.00221 0.00000 -0.00468 1.90928 A24 1.87917 -0.00093 0.00336 0.00000 0.00375 1.88292 A25 1.98649 0.00106 -0.03012 0.00000 -0.03834 1.94815 A26 1.91734 0.00012 0.01811 0.00000 0.01172 1.92905 A27 1.94331 -0.00358 0.04834 0.00000 0.07959 2.02290 A28 1.89968 -0.00030 0.00410 0.00000 0.00612 1.90581 A29 1.78898 0.00215 0.00992 0.00000 -0.00041 1.78857 A30 1.92422 0.00070 -0.05331 0.00000 -0.06283 1.86139 A31 1.97574 0.00052 0.09344 0.00000 0.12700 2.10274 A32 1.58981 0.00322 0.05780 0.00000 0.07459 1.66440 A33 1.87640 0.00013 0.00093 0.00000 0.00200 1.87840 A34 1.95770 -0.00412 0.00042 0.00000 -0.00137 1.95633 D1 0.00279 -0.00007 -0.00894 0.00000 -0.00888 -0.00609 D2 -3.13522 -0.00022 -0.01225 0.00000 -0.01262 3.13535 D3 -3.13533 -0.00003 -0.00761 0.00000 -0.00741 3.14045 D4 0.00984 -0.00018 -0.01092 0.00000 -0.01114 -0.00130 D5 -0.00194 0.00004 0.00333 0.00000 0.00361 0.00167 D6 -3.13954 0.00008 0.00416 0.00000 0.00414 -3.13540 D7 3.13619 0.00000 0.00199 0.00000 0.00213 3.13832 D8 -0.00141 0.00004 0.00282 0.00000 0.00267 0.00125 D9 -0.00292 -0.00001 0.00464 0.00000 0.00409 0.00117 D10 -3.12012 -0.00016 -0.01266 0.00000 -0.01354 -3.13366 D11 3.13510 0.00014 0.00795 0.00000 0.00782 -3.14026 D12 0.01790 -0.00001 -0.00936 0.00000 -0.00981 0.00809 D13 0.00221 0.00013 0.00518 0.00000 0.00585 0.00805 D14 3.12767 -0.00082 0.02842 0.00000 0.03047 -3.12504 D15 3.11870 0.00015 0.02287 0.00000 0.02402 -3.14047 D16 -0.03902 -0.00080 0.04611 0.00000 0.04864 0.00962 D17 -0.57804 0.00027 0.14606 0.00000 0.14707 -0.43096 D18 1.46231 0.00010 0.16314 0.00000 0.16333 1.62564 D19 -2.73765 -0.00076 0.16261 0.00000 0.16609 -2.57155 D20 2.58863 0.00020 0.12837 0.00000 0.12891 2.71754 D21 -1.65421 0.00003 0.14545 0.00000 0.14516 -1.50904 D22 0.42902 -0.00084 0.14491 0.00000 0.14793 0.57695 D23 -0.00140 -0.00016 -0.01081 0.00000 -0.01114 -0.01255 D24 -3.13577 -0.00044 -0.01448 0.00000 -0.01438 3.13304 D25 -3.12767 0.00075 -0.03297 0.00000 -0.03441 3.12110 D26 0.02115 0.00047 -0.03664 0.00000 -0.03764 -0.01649 D27 2.33972 0.00124 -0.36321 0.00000 -0.36016 1.97956 D28 -1.80842 0.00169 -0.36614 0.00000 -0.37047 -2.17889 D29 0.32829 0.00025 -0.38768 0.00000 -0.38725 -0.05896 D30 -0.81758 0.00028 -0.34039 0.00000 -0.33616 -1.15374 D31 1.31746 0.00073 -0.34332 0.00000 -0.34647 0.97099 D32 -2.82901 -0.00071 -0.36487 0.00000 -0.36325 3.09092 D33 0.00125 0.00008 0.00659 0.00000 0.00643 0.00768 D34 3.13885 0.00004 0.00577 0.00000 0.00590 -3.13844 D35 3.13562 0.00036 0.01025 0.00000 0.00966 -3.13791 D36 -0.00997 0.00032 0.00943 0.00000 0.00913 -0.00084 D37 -0.91770 0.00278 -0.03991 0.00000 -0.04506 -0.96276 D38 1.06650 -0.00043 -0.01703 0.00000 -0.01825 1.04825 D39 -3.09871 0.00257 -0.02767 0.00000 -0.03027 -3.12899 D40 -1.11451 -0.00064 -0.00479 0.00000 -0.00347 -1.11798 D41 1.18222 0.00190 -0.03308 0.00000 -0.03511 1.14711 D42 -3.11677 -0.00131 -0.01020 0.00000 -0.00830 -3.12507 D43 -1.10758 0.00573 0.51918 0.00000 0.51444 -0.59314 D44 3.04535 0.00500 0.52291 0.00000 0.51884 -2.71900 D45 1.02516 0.00394 0.53524 0.00000 0.53738 1.56254 D46 1.32206 -0.00472 -0.30468 0.00000 -0.29546 1.02661 D47 -0.58788 -0.00560 -0.33275 0.00000 -0.33133 -0.91921 Item Value Threshold Converged? Maximum Force 0.013989 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.712342 0.001800 NO RMS Displacement 0.158778 0.001200 NO Predicted change in Energy=-3.819634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166016 0.200664 0.074568 2 6 0 -1.084754 -0.152929 0.578910 3 6 0 -2.165586 0.746643 0.512662 4 6 0 -1.975253 2.011338 -0.070164 5 6 0 -0.712583 2.354608 -0.586224 6 6 0 0.353389 1.459756 -0.511752 7 1 0 -3.603594 -0.764016 1.091354 8 1 0 0.995817 -0.501969 0.131633 9 1 0 -1.227614 -1.134230 1.028342 10 6 0 -3.486565 0.335443 1.072635 11 6 0 -3.055541 3.049233 -0.171136 12 1 0 -0.563268 3.331271 -1.046081 13 1 0 1.327428 1.735721 -0.911312 14 1 0 -2.830339 3.937477 0.458364 15 1 0 -3.577630 0.672074 2.124030 16 1 0 -3.187436 3.372812 -1.225473 17 8 0 -4.342129 2.656540 0.299457 18 16 0 -4.863988 1.076917 0.124046 19 8 0 -4.751585 0.610978 -1.256992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394207 0.000000 3 C 2.434417 1.407770 0.000000 4 C 2.807939 2.428649 1.405476 0.000000 5 C 2.418276 2.789944 2.429880 1.406587 0.000000 6 C 1.401497 2.420445 2.811261 2.433479 1.393773 7 H 4.021743 2.642079 2.164450 3.420994 4.571435 8 H 1.088815 2.156539 3.420333 3.896753 3.404993 9 H 2.152633 1.088738 2.164117 3.414714 3.878668 10 C 3.788886 2.500194 1.492529 2.529560 3.811012 11 C 4.307337 3.834112 2.561546 1.501481 2.478761 12 H 3.404175 3.879715 3.417221 2.165257 1.089786 13 H 2.162692 3.406814 3.899631 3.419240 2.156467 14 H 4.805124 4.448935 3.259795 2.172677 2.842803 15 H 4.293880 3.046712 2.143814 3.029146 4.287760 16 H 4.795651 4.484185 3.310899 2.158179 2.751413 17 O 5.138607 4.310650 2.903533 2.480929 3.748226 18 S 5.105997 4.000253 2.746175 3.042309 4.401265 19 O 5.111185 4.171299 3.136474 3.328301 4.450136 6 7 8 9 10 6 C 0.000000 7 H 4.813816 0.000000 8 H 2.162180 4.705774 0.000000 9 H 3.405910 2.405475 2.479412 0.000000 10 C 4.303442 1.105829 4.656017 2.695323 0.000000 11 C 3.776674 4.054024 5.395944 4.720321 3.016190 12 H 2.151357 5.530242 4.302497 4.968428 4.691439 13 H 1.088373 5.879994 2.490975 4.304313 5.391786 14 H 4.149259 4.806520 5.869830 5.349375 3.712494 15 H 4.797990 1.769025 5.124884 3.160038 1.107721 16 H 4.087374 4.759645 5.861336 5.406849 3.820522 17 O 4.913069 3.587859 6.204676 4.959981 2.591772 18 S 5.269898 2.431730 6.068793 4.350878 1.829453 19 O 5.228439 2.953510 6.016607 4.548283 2.665212 11 12 13 14 15 11 C 0.000000 12 H 2.656407 0.000000 13 H 4.635040 2.477635 0.000000 14 H 1.111739 2.787552 4.900079 0.000000 15 H 3.345332 5.119307 5.865513 3.741089 0.000000 16 H 1.110732 2.630620 4.812771 1.811539 4.320348 17 O 1.425123 4.067619 5.870073 1.987854 2.802076 18 S 2.692144 4.994746 6.311863 3.525663 2.412168 19 O 3.162394 4.998647 6.191845 4.207046 3.579555 16 17 18 19 16 H 0.000000 17 O 2.042492 0.000000 18 S 3.146929 1.672815 0.000000 19 O 3.174159 2.602789 1.461848 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910461 -0.871313 0.138559 2 6 0 -1.681539 -1.436755 -0.198843 3 6 0 -0.536454 -0.630778 -0.343752 4 6 0 -0.639961 0.756505 -0.143511 5 6 0 -1.881746 1.316161 0.207549 6 6 0 -3.011509 0.511383 0.343827 7 1 0 0.791994 -2.337740 -0.423437 8 1 0 -3.790396 -1.503318 0.247193 9 1 0 -1.606084 -2.512063 -0.351719 10 6 0 0.759054 -1.271771 -0.715811 11 6 0 0.514534 1.704693 -0.293590 12 1 0 -1.964178 2.390390 0.371472 13 1 0 -3.968609 0.954207 0.612940 14 1 0 0.369237 2.394161 -1.153523 15 1 0 0.894442 -1.250332 -1.815018 16 1 0 0.651841 2.300973 0.633408 17 8 0 1.775568 1.108821 -0.586341 18 16 0 2.171891 -0.390180 0.041542 19 8 0 1.999428 -0.441590 1.492271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0760914 0.7571953 0.6364769 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8996968584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027596 -0.004440 0.000682 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 -0.034191 0.005760 -0.001000 Ang= -3.98 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) = -0.776510248165E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530361 0.000884396 -0.000442941 2 6 -0.000024329 0.000319086 -0.000126663 3 6 -0.001826002 -0.001042986 0.000614159 4 6 0.001921516 -0.000574781 0.002072045 5 6 -0.000024189 -0.000354864 0.000570042 6 6 -0.000333762 -0.001155809 0.000252477 7 1 0.000371076 0.000263532 -0.000349502 8 1 -0.000068608 0.000080248 0.000028428 9 1 0.000031505 0.000015944 -0.000135710 10 6 0.002007479 -0.000657267 -0.001300471 11 6 0.000705722 0.001538083 -0.002173319 12 1 -0.000105143 -0.000119939 -0.000074249 13 1 -0.000077290 -0.000059273 0.000080950 14 1 0.000286156 -0.000197409 0.000246476 15 1 -0.000069399 0.000291339 0.000070721 16 1 -0.000354394 0.000423414 -0.000735584 17 8 -0.002231324 0.003891189 0.000236109 18 16 0.000532176 -0.004153425 0.001276675 19 8 -0.000210829 0.000608523 -0.000109644 ------------------------------------------------------------------- Cartesian Forces: Max 0.004153425 RMS 0.001119939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003601810 RMS 0.000723672 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01722 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02516 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07569 0.09837 0.10703 0.12176 0.12357 Eigenvalues --- 0.15451 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21731 0.22001 0.22684 0.23069 Eigenvalues --- 0.24279 0.24713 0.32493 0.32543 0.32889 Eigenvalues --- 0.33160 0.33230 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38367 0.39555 0.41448 Eigenvalues --- 0.43923 0.45746 0.46105 0.46436 0.50150 Eigenvalues --- 0.91978 RFO step: Lambda=-1.86082082D-04 EMin= 2.76835603D-04 Quartic linear search produced a step of -0.10385. Iteration 1 RMS(Cart)= 0.01815522 RMS(Int)= 0.00053640 Iteration 2 RMS(Cart)= 0.00028016 RMS(Int)= 0.00049190 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R2 2.64844 -0.00140 -0.00039 -0.00147 -0.00204 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00046 -0.00040 -0.00081 2.65949 R5 2.05742 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65597 0.00041 0.00038 -0.00255 -0.00207 2.65389 R7 2.82047 -0.00284 -0.00132 -0.00425 -0.00601 2.81446 R8 2.65806 -0.00048 -0.00049 -0.00049 -0.00086 2.65720 R9 2.83739 0.00248 0.00001 0.00322 0.00357 2.84095 R10 2.63385 -0.00018 0.00026 -0.00084 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08909 R14 2.09329 0.00016 -0.00012 0.00080 0.00067 2.09396 R15 3.45716 -0.00032 0.00056 -0.00261 -0.00238 3.45479 R16 2.10088 0.00004 -0.00012 0.00026 0.00014 2.10103 R17 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R18 2.69309 0.00235 0.00119 0.00110 0.00274 2.69583 R19 3.16116 0.00360 -0.00041 0.00730 0.00703 3.16819 R20 2.76249 -0.00011 -0.00065 0.00107 0.00042 2.76291 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09415 -0.00005 0.00003 0.00007 0.00014 2.09429 A4 2.10562 0.00008 -0.00039 0.00077 0.00054 2.10616 A5 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08895 A6 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08807 A7 2.08351 0.00015 0.00038 0.00000 0.00042 2.08393 A8 2.07809 -0.00100 0.00182 -0.00552 -0.00437 2.07372 A9 2.12157 0.00085 -0.00220 0.00549 0.00392 2.12549 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00119 2.08549 A11 2.15611 0.00081 -0.00188 0.00431 0.00380 2.15991 A12 2.04036 -0.00012 0.00199 -0.00346 -0.00261 2.03775 A13 2.10629 0.00020 -0.00016 0.00083 0.00094 2.10724 A14 2.09038 -0.00016 0.00015 -0.00089 -0.00088 2.08951 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A17 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A19 1.95404 -0.00040 0.00060 -0.00325 -0.00284 1.95121 A20 1.92319 0.00011 0.00137 -0.00281 -0.00138 1.92180 A21 1.93925 0.00004 -0.00253 0.00629 0.00403 1.94328 A22 1.85186 0.00023 0.00034 0.00163 0.00200 1.85386 A23 1.90928 0.00027 0.00005 0.00034 0.00023 1.90951 A24 1.88292 -0.00024 0.00028 -0.00243 -0.00214 1.88078 A25 1.94815 -0.00011 -0.00204 0.00198 -0.00075 1.94740 A26 1.92905 0.00050 0.00240 -0.00052 0.00141 1.93047 A27 2.02290 -0.00096 0.00140 -0.00824 -0.00435 2.01855 A28 1.90581 0.00003 0.00018 0.00153 0.00185 1.90766 A29 1.78857 0.00003 0.00203 -0.00393 -0.00272 1.78585 A30 1.86139 0.00054 -0.00413 0.00966 0.00474 1.86613 A31 2.10274 -0.00162 0.00549 -0.01726 -0.00904 2.09371 A32 1.66440 0.00129 0.00381 -0.00108 0.00410 1.66850 A33 1.87840 0.00017 -0.00002 0.00121 0.00126 1.87965 A34 1.95633 -0.00078 0.00023 -0.00444 -0.00438 1.95195 D1 -0.00609 -0.00001 -0.00087 0.00340 0.00254 -0.00355 D2 3.13535 -0.00015 -0.00114 0.00273 0.00157 3.13692 D3 3.14045 0.00003 -0.00075 0.00206 0.00132 -3.14142 D4 -0.00130 -0.00010 -0.00103 0.00139 0.00036 -0.00095 D5 0.00167 0.00003 0.00029 -0.00156 -0.00125 0.00042 D6 -3.13540 0.00005 0.00040 -0.00130 -0.00091 -3.13631 D7 3.13832 -0.00001 0.00018 -0.00022 -0.00004 3.13829 D8 0.00125 0.00001 0.00029 0.00003 0.00031 0.00156 D9 0.00117 -0.00003 0.00050 -0.00108 -0.00061 0.00057 D10 -3.13366 -0.00030 -0.00113 0.00402 0.00285 -3.13081 D11 -3.14026 0.00010 0.00078 -0.00041 0.00036 -3.13990 D12 0.00809 -0.00016 -0.00085 0.00469 0.00382 0.01191 D13 0.00805 0.00005 0.00043 -0.00304 -0.00258 0.00547 D14 -3.12504 -0.00048 0.00252 -0.02381 -0.02118 3.13696 D15 -3.14047 0.00032 0.00208 -0.00832 -0.00618 3.13654 D16 0.00962 -0.00022 0.00417 -0.02909 -0.02478 -0.01516 D17 -0.43096 0.00003 0.01392 -0.02548 -0.01150 -0.44247 D18 1.62564 0.00013 0.01565 -0.02732 -0.01168 1.61395 D19 -2.57155 -0.00007 0.01526 -0.02816 -0.01269 -2.58424 D20 2.71754 -0.00024 0.01227 -0.02024 -0.00794 2.70959 D21 -1.50904 -0.00014 0.01400 -0.02208 -0.00812 -1.51717 D22 0.57695 -0.00034 0.01361 -0.02291 -0.00913 0.56782 D23 -0.01255 -0.00003 -0.00100 0.00489 0.00388 -0.00867 D24 3.13304 -0.00021 -0.00140 -0.00116 -0.00254 3.13050 D25 3.12110 0.00047 -0.00302 0.02435 0.02123 -3.14085 D26 -0.01649 0.00029 -0.00341 0.01830 0.01481 -0.00168 D27 1.97956 0.00035 -0.03520 0.08140 0.04644 2.02600 D28 -2.17889 0.00066 -0.03472 0.08435 0.04927 -2.12962 D29 -0.05896 0.00106 -0.03728 0.09075 0.05351 -0.00544 D30 -1.15374 -0.00016 -0.03313 0.06113 0.02830 -1.12544 D31 0.97099 0.00014 -0.03265 0.06407 0.03113 1.00212 D32 3.09092 0.00055 -0.03521 0.07047 0.03537 3.12630 D33 0.00768 0.00000 0.00065 -0.00259 -0.00196 0.00572 D34 -3.13844 -0.00003 0.00054 -0.00285 -0.00231 -3.14075 D35 -3.13791 0.00018 0.00105 0.00344 0.00445 -3.13346 D36 -0.00084 0.00015 0.00094 0.00318 0.00410 0.00326 D37 -0.96276 0.00001 -0.00330 0.01755 0.01382 -0.94894 D38 1.04825 -0.00028 -0.00151 0.01263 0.01104 1.05929 D39 -3.12899 0.00030 -0.00239 0.01713 0.01450 -3.11449 D40 -1.11798 0.00001 -0.00060 0.01221 0.01172 -1.10626 D41 1.14711 0.00002 -0.00297 0.01634 0.01318 1.16028 D42 -3.12507 -0.00027 -0.00118 0.01142 0.01040 -3.11467 D43 -0.59314 0.00019 0.05036 -0.09266 -0.04271 -0.63585 D44 -2.71900 0.00084 0.05064 -0.08772 -0.03745 -2.75644 D45 1.56254 0.00060 0.05118 -0.09141 -0.04014 1.52240 D46 1.02661 -0.00044 -0.03022 0.04120 0.01170 1.03831 D47 -0.91921 -0.00103 -0.03211 0.04153 0.00953 -0.90968 Item Value Threshold Converged? Maximum Force 0.003602 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085770 0.001800 NO RMS Displacement 0.018137 0.001200 NO Predicted change in Energy=-9.244307D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165638 0.200351 0.075124 2 6 0 -1.085971 -0.153975 0.574546 3 6 0 -2.165530 0.746657 0.511105 4 6 0 -1.973435 2.013768 -0.063188 5 6 0 -0.708456 2.359050 -0.570936 6 6 0 0.356030 1.462610 -0.500738 7 1 0 -3.597398 -0.769312 1.071968 8 1 0 0.994161 -0.503883 0.128965 9 1 0 -1.230970 -1.137858 1.017504 10 6 0 -3.481692 0.330112 1.070010 11 6 0 -3.057547 3.047975 -0.186611 12 1 0 -0.557916 3.337345 -1.026712 13 1 0 1.331317 1.739958 -0.895984 14 1 0 -2.827114 3.955460 0.412976 15 1 0 -3.565899 0.652050 2.126939 16 1 0 -3.203023 3.337425 -1.250281 17 8 0 -4.335915 2.665983 0.318325 18 16 0 -4.866247 1.085000 0.145106 19 8 0 -4.775247 0.629617 -1.241254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393375 0.000000 3 C 2.433696 1.407342 0.000000 4 C 2.807712 2.427634 1.404380 0.000000 5 C 2.416901 2.787461 2.427693 1.406129 0.000000 6 C 1.400415 2.418461 2.809748 2.433441 1.393436 7 H 4.011780 2.633122 2.159391 3.416338 4.564183 8 H 1.088712 2.155905 3.419580 3.896423 3.403696 9 H 2.151603 1.088697 2.163616 3.413487 3.876148 10 C 3.782810 2.493853 1.489350 2.528572 3.807904 11 C 4.308873 3.836529 2.564871 1.503368 2.478014 12 H 3.402691 3.877137 3.414817 2.164239 1.089704 13 H 2.161538 3.404809 3.898011 3.419050 2.156294 14 H 4.813684 4.465998 3.277764 2.173860 2.829368 15 H 4.282329 3.034739 2.140303 3.030985 4.284548 16 H 4.790178 4.472335 3.300144 2.161746 2.764343 17 O 5.138333 4.310447 2.903713 2.480373 3.747460 18 S 5.109537 4.001245 2.746325 3.045383 4.407170 19 O 5.131224 4.185917 3.145645 3.339740 4.469793 6 7 8 9 10 6 C 0.000000 7 H 4.804630 0.000000 8 H 2.161210 4.694903 0.000000 9 H 3.403830 2.395573 2.478433 0.000000 10 C 4.298594 1.105497 4.649125 2.687646 0.000000 11 C 3.776846 4.055507 5.397370 4.723078 3.024198 12 H 2.150948 5.523363 4.301112 4.965809 4.689153 13 H 1.088267 5.870391 2.489782 4.302159 5.386822 14 H 4.145067 4.832295 5.879501 5.371686 3.742100 15 H 4.789908 1.770374 5.110990 3.144282 1.108076 16 H 4.091895 4.734307 5.854427 5.390732 3.808587 17 O 4.912568 3.593694 6.204322 4.959711 2.598273 18 S 5.275593 2.430540 6.072000 4.349415 1.828195 19 O 5.250928 2.948784 6.037250 4.559369 2.665507 11 12 13 14 15 11 C 0.000000 12 H 2.652859 0.000000 13 H 4.634246 2.477486 0.000000 14 H 1.111815 2.757540 4.890232 0.000000 15 H 3.369182 5.119012 5.856989 3.794204 0.000000 16 H 1.111908 2.654538 4.820546 1.813753 4.329957 17 O 1.426570 4.066095 5.869377 1.987005 2.814238 18 S 2.689740 5.000793 6.318436 3.531197 2.409567 19 O 3.148209 5.016343 6.216284 4.194392 3.578791 16 17 18 19 16 H 0.000000 17 O 2.048122 0.000000 18 S 3.128392 1.676533 0.000000 19 O 3.131165 2.602323 1.462070 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.912600 -0.871011 0.141827 2 6 0 -1.682913 -1.436983 -0.188388 3 6 0 -0.538123 -0.631659 -0.335086 4 6 0 -0.642277 0.755866 -0.144793 5 6 0 -1.886153 1.316442 0.195395 6 6 0 -3.015463 0.512191 0.335046 7 1 0 0.782260 -2.339337 -0.393346 8 1 0 -3.792097 -1.502990 0.253099 9 1 0 -1.606242 -2.513242 -0.333466 10 6 0 0.752222 -1.278358 -0.702449 11 6 0 0.516267 1.705586 -0.270970 12 1 0 -1.969026 2.391336 0.354107 13 1 0 -3.973687 0.956113 0.597848 14 1 0 0.368519 2.421814 -1.108419 15 1 0 0.881436 -1.272847 -1.802952 16 1 0 0.663327 2.271347 0.674878 17 8 0 1.770586 1.109734 -0.597692 18 16 0 2.173183 -0.391685 0.030339 19 8 0 2.020516 -0.431943 1.483858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821369 0.7561024 0.6347090 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8680724017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000949 -0.000909 -0.000078 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777923490226E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113965 0.000213437 -0.000174126 2 6 0.000183058 -0.000351232 0.000160933 3 6 -0.000732129 -0.000683398 0.000560188 4 6 0.000921775 0.000628074 0.000426935 5 6 0.000105743 0.000103051 -0.000059861 6 6 0.000173814 -0.000361875 -0.000014103 7 1 -0.000032396 -0.000105170 -0.000172992 8 1 0.000014118 -0.000036185 0.000006043 9 1 0.000023844 -0.000089055 -0.000086103 10 6 0.000163498 -0.000509951 -0.000619390 11 6 0.000376183 0.000754960 -0.001043540 12 1 0.000023958 0.000042211 0.000024570 13 1 0.000013912 0.000038956 0.000031957 14 1 0.000242920 -0.000153449 0.000000532 15 1 -0.000137151 0.000131205 0.000222781 16 1 -0.000219849 -0.000018011 0.000057974 17 8 -0.001142454 0.002959209 -0.000399612 18 16 -0.000028894 -0.003188386 0.001152366 19 8 -0.000063915 0.000625608 -0.000074553 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188386 RMS 0.000701820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628432 RMS 0.000419102 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.41D-04 DEPred=-9.24D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6069D-01 4.1784D-01 Trust test= 1.53D+00 RLast= 1.39D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01156 0.01615 0.01728 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02518 0.04463 0.05922 0.06308 0.06742 Eigenvalues --- 0.07102 0.09929 0.10725 0.12134 0.12338 Eigenvalues --- 0.14934 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19911 0.21149 0.22000 0.22702 0.22965 Eigenvalues --- 0.24433 0.24701 0.31928 0.32502 0.32653 Eigenvalues --- 0.33169 0.33298 0.33801 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37181 0.39712 0.41564 Eigenvalues --- 0.42612 0.44730 0.45814 0.46175 0.54859 Eigenvalues --- 0.91977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.56686031D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98060 -0.98060 Iteration 1 RMS(Cart)= 0.03859107 RMS(Int)= 0.00097390 Iteration 2 RMS(Cart)= 0.00116888 RMS(Int)= 0.00030927 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00030927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00017 -0.00154 0.00172 0.00025 2.63335 R2 2.64640 -0.00011 -0.00200 0.00144 -0.00043 2.64597 R3 2.05737 0.00003 -0.00019 0.00037 0.00018 2.05755 R4 2.65949 0.00048 -0.00079 0.00320 0.00235 2.66184 R5 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R6 2.65389 0.00133 -0.00203 0.00239 0.00010 2.65399 R7 2.81446 -0.00014 -0.00589 0.00398 -0.00175 2.81272 R8 2.65720 0.00029 -0.00085 0.00162 0.00070 2.65790 R9 2.84095 0.00128 0.00350 0.00077 0.00396 2.84491 R10 2.63321 0.00029 -0.00063 0.00107 0.00050 2.63371 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 2.08909 0.00011 -0.00061 0.00146 0.00085 2.08993 R14 2.09396 0.00026 0.00066 0.00196 0.00262 2.09658 R15 3.45479 -0.00019 -0.00233 -0.00301 -0.00507 3.44972 R16 2.10103 -0.00007 0.00014 0.00011 0.00025 2.10128 R17 2.10120 -0.00003 0.00218 -0.00117 0.00101 2.10221 R18 2.69583 0.00131 0.00268 0.00099 0.00350 2.69932 R19 3.16819 0.00263 0.00689 0.00767 0.01465 3.18284 R20 2.76291 -0.00013 0.00041 0.00006 0.00047 2.76338 A1 2.09291 0.00015 -0.00046 0.00014 -0.00029 2.09262 A2 2.09598 -0.00009 0.00032 -0.00030 0.00000 2.09598 A3 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A4 2.10616 0.00002 0.00053 0.00058 0.00096 2.10712 A5 2.08895 -0.00007 -0.00040 -0.00080 -0.00112 2.08783 A6 2.08807 0.00005 -0.00013 0.00021 0.00016 2.08823 A7 2.08393 -0.00015 0.00042 -0.00153 -0.00105 2.08288 A8 2.07372 -0.00019 -0.00428 -0.00148 -0.00516 2.06857 A9 2.12549 0.00034 0.00384 0.00300 0.00615 2.13163 A10 2.08549 -0.00025 -0.00117 0.00064 -0.00034 2.08515 A11 2.15991 0.00020 0.00372 0.00139 0.00379 2.16370 A12 2.03775 0.00005 -0.00256 -0.00206 -0.00386 2.03388 A13 2.10724 0.00010 0.00093 0.00040 0.00113 2.10837 A14 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08878 A15 2.08644 -0.00006 -0.00006 -0.00045 -0.00043 2.08601 A16 2.09061 0.00013 -0.00020 -0.00021 -0.00040 2.09021 A17 2.09543 -0.00005 -0.00015 0.00062 0.00046 2.09589 A18 2.09713 -0.00009 0.00035 -0.00041 -0.00006 2.09707 A19 1.95121 -0.00003 -0.00278 0.00021 -0.00248 1.94873 A20 1.92180 0.00011 -0.00136 -0.00054 -0.00176 1.92004 A21 1.94328 0.00000 0.00395 0.00702 0.01058 1.95386 A22 1.85386 0.00007 0.00196 -0.00008 0.00182 1.85568 A23 1.90951 0.00007 0.00022 -0.00367 -0.00319 1.90632 A24 1.88078 -0.00022 -0.00210 -0.00346 -0.00558 1.87519 A25 1.94740 -0.00012 -0.00073 -0.00009 -0.00035 1.94706 A26 1.93047 0.00011 0.00138 -0.00248 -0.00087 1.92960 A27 2.01855 -0.00016 -0.00427 -0.00051 -0.00635 2.01220 A28 1.90766 0.00006 0.00182 0.00151 0.00323 1.91089 A29 1.78585 -0.00002 -0.00266 0.00131 -0.00095 1.78490 A30 1.86613 0.00013 0.00465 0.00069 0.00591 1.87204 A31 2.09371 -0.00079 -0.00886 -0.00627 -0.01617 2.07754 A32 1.66850 0.00082 0.00402 0.00525 0.00858 1.67707 A33 1.87965 0.00018 0.00123 0.00094 0.00218 1.88183 A34 1.95195 -0.00077 -0.00429 -0.01033 -0.01443 1.93753 D1 -0.00355 -0.00003 0.00249 0.00168 0.00415 0.00060 D2 3.13692 -0.00010 0.00154 -0.00077 0.00075 3.13767 D3 -3.14142 0.00000 0.00130 0.00039 0.00168 -3.13974 D4 -0.00095 -0.00007 0.00035 -0.00206 -0.00172 -0.00266 D5 0.00042 -0.00001 -0.00123 -0.00375 -0.00498 -0.00456 D6 -3.13631 0.00001 -0.00089 -0.00353 -0.00441 -3.14072 D7 3.13829 -0.00004 -0.00004 -0.00246 -0.00251 3.13578 D8 0.00156 -0.00003 0.00030 -0.00224 -0.00194 -0.00038 D9 0.00057 0.00003 -0.00059 0.00302 0.00246 0.00302 D10 -3.13081 -0.00016 0.00280 0.00455 0.00729 -3.12352 D11 -3.13990 0.00010 0.00035 0.00546 0.00585 -3.13405 D12 0.01191 -0.00009 0.00374 0.00699 0.01068 0.02259 D13 0.00547 0.00001 -0.00253 -0.00559 -0.00814 -0.00267 D14 3.13696 -0.00025 -0.02077 -0.01048 -0.03143 3.10553 D15 3.13654 0.00020 -0.00606 -0.00720 -0.01322 3.12331 D16 -0.01516 -0.00006 -0.02430 -0.01208 -0.03651 -0.05168 D17 -0.44247 -0.00006 -0.01128 -0.02158 -0.03295 -0.47542 D18 1.61395 0.00008 -0.01146 -0.02190 -0.03336 1.58059 D19 -2.58424 -0.00012 -0.01244 -0.02207 -0.03472 -2.61896 D20 2.70959 -0.00026 -0.00779 -0.01998 -0.02793 2.68166 D21 -1.51717 -0.00012 -0.00797 -0.02030 -0.02834 -1.54551 D22 0.56782 -0.00032 -0.00895 -0.02047 -0.02970 0.53812 D23 -0.00867 -0.00005 0.00381 0.00357 0.00738 -0.00129 D24 3.13050 -0.00004 -0.00249 0.00483 0.00235 3.13285 D25 -3.14085 0.00019 0.02082 0.00810 0.02893 -3.11192 D26 -0.00168 0.00020 0.01453 0.00936 0.02390 0.02222 D27 2.02600 0.00035 0.04553 0.04525 0.09074 2.11674 D28 -2.12962 0.00042 0.04832 0.04537 0.09402 -2.03560 D29 -0.00544 0.00057 0.05247 0.04395 0.09651 0.09107 D30 -1.12544 0.00010 0.02775 0.04050 0.06809 -1.05735 D31 1.00212 0.00017 0.03053 0.04063 0.07137 1.07349 D32 3.12630 0.00032 0.03469 0.03920 0.07386 -3.08303 D33 0.00572 0.00005 -0.00192 0.00112 -0.00079 0.00493 D34 -3.14075 0.00003 -0.00226 0.00091 -0.00135 3.14108 D35 -3.13346 0.00005 0.00436 -0.00014 0.00423 -3.12923 D36 0.00326 0.00003 0.00402 -0.00036 0.00367 0.00693 D37 -0.94894 0.00023 0.01355 0.02198 0.03557 -0.91336 D38 1.05929 -0.00023 0.01082 0.01315 0.02396 1.08325 D39 -3.11449 0.00023 0.01422 0.01947 0.03370 -3.08078 D40 -1.10626 -0.00023 0.01149 0.01064 0.02209 -1.08417 D41 1.16028 0.00023 0.01292 0.02333 0.03618 1.19646 D42 -3.11467 -0.00024 0.01019 0.01450 0.02457 -3.09011 D43 -0.63585 0.00027 -0.04188 -0.03610 -0.07754 -0.71338 D44 -2.75644 0.00051 -0.03672 -0.03662 -0.07299 -2.82943 D45 1.52240 0.00041 -0.03936 -0.03914 -0.07844 1.44397 D46 1.03831 -0.00032 0.01148 0.00568 0.01674 1.05505 D47 -0.90968 -0.00071 0.00934 0.00490 0.01420 -0.89549 Item Value Threshold Converged? Maximum Force 0.002628 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.179718 0.001800 NO RMS Displacement 0.038504 0.001200 NO Predicted change in Energy=-1.000184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170605 0.202057 0.079092 2 6 0 -1.084234 -0.156924 0.567327 3 6 0 -2.165145 0.744186 0.506073 4 6 0 -1.970088 2.015558 -0.057837 5 6 0 -0.699647 2.367605 -0.548022 6 6 0 0.365415 1.471347 -0.479005 7 1 0 -3.599360 -0.780504 1.027343 8 1 0 0.998471 -0.503308 0.130122 9 1 0 -1.231651 -1.146511 0.997089 10 6 0 -3.477979 0.318175 1.063206 11 6 0 -3.060239 3.041594 -0.216704 12 1 0 -0.546519 3.350283 -0.993735 13 1 0 1.343949 1.754600 -0.861967 14 1 0 -2.814364 3.985097 0.317874 15 1 0 -3.547539 0.604823 2.132739 16 1 0 -3.237109 3.260182 -1.293025 17 8 0 -4.319808 2.687435 0.356398 18 16 0 -4.876306 1.106104 0.193522 19 8 0 -4.833665 0.676531 -1.203626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393507 0.000000 3 C 2.435558 1.408588 0.000000 4 C 2.808932 2.428012 1.404431 0.000000 5 C 2.416653 2.786603 2.427816 1.406498 0.000000 6 C 1.400187 2.418173 2.811206 2.434773 1.393700 7 H 4.009643 2.631791 2.157167 3.413224 4.560778 8 H 1.088809 2.156105 3.421410 3.897736 3.403766 9 H 2.151203 1.088903 2.165004 3.414211 3.875488 10 C 3.780757 2.490307 1.488427 2.532110 3.809901 11 C 4.311476 3.840549 2.569374 1.505464 2.477181 12 H 3.402433 3.876409 3.414838 2.164242 1.089846 13 H 2.161648 3.404832 3.899515 3.420170 2.156531 14 H 4.824775 4.495766 3.310651 2.175557 2.799658 15 H 4.266647 3.016395 2.139270 3.045840 4.290030 16 H 4.779890 4.446615 3.273544 2.163359 2.791135 17 O 5.139825 4.313212 2.905372 2.478748 3.745107 18 S 5.128519 4.014322 2.753010 3.055551 4.425579 19 O 5.187794 4.229557 3.169960 3.362425 4.514383 6 7 8 9 10 6 C 0.000000 7 H 4.802016 0.000000 8 H 2.161263 4.692748 0.000000 9 H 3.403330 2.396022 2.477657 0.000000 10 C 4.298825 1.105945 4.645867 2.682474 0.000000 11 C 3.777511 4.055457 5.399976 4.728346 3.038040 12 H 2.151039 5.519782 4.301187 4.965274 4.692349 13 H 1.088311 5.867925 2.490330 4.301889 5.387077 14 H 4.130975 4.881651 5.892261 5.412922 3.800293 15 H 4.783647 1.773053 5.089659 3.117725 1.109462 16 H 4.103747 4.673593 5.842032 5.355878 3.776936 17 O 4.912034 3.604970 6.206136 4.964508 2.611828 18 S 5.297296 2.425930 6.091570 4.359301 1.825514 19 O 5.309166 2.936610 6.097927 4.597949 2.665489 11 12 13 14 15 11 C 0.000000 12 H 2.649124 0.000000 13 H 4.633530 2.477385 0.000000 14 H 1.111947 2.695632 4.864022 0.000000 15 H 3.419823 5.130157 5.849522 3.906089 0.000000 16 H 1.112443 2.708684 4.841351 1.816373 4.345475 17 O 1.428421 4.062011 5.867942 1.987906 2.844126 18 S 2.685611 5.019260 6.342412 3.543398 2.403636 19 O 3.116501 5.056939 6.280278 4.164031 3.576393 16 17 18 19 16 H 0.000000 17 O 2.054476 0.000000 18 S 3.088177 1.684288 0.000000 19 O 3.038460 2.596432 1.462318 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.923339 -0.870085 0.146208 2 6 0 -1.690464 -1.440541 -0.164374 3 6 0 -0.542691 -0.637544 -0.312470 4 6 0 -0.648275 0.752289 -0.140297 5 6 0 -1.897295 1.317769 0.173421 6 6 0 -3.028711 0.516083 0.313411 7 1 0 0.776573 -2.344263 -0.317132 8 1 0 -3.803536 -1.500808 0.259992 9 1 0 -1.612882 -2.519410 -0.289802 10 6 0 0.744182 -1.295798 -0.667539 11 6 0 0.516478 1.701902 -0.229777 12 1 0 -1.981481 2.394985 0.315834 13 1 0 -3.989903 0.964737 0.556806 14 1 0 0.358906 2.468479 -1.019687 15 1 0 0.860587 -1.331843 -1.770288 16 1 0 0.685855 2.205535 0.747564 17 8 0 1.756370 1.111508 -0.622828 18 16 0 2.180952 -0.392586 0.005071 19 8 0 2.072547 -0.401570 1.463338 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0973128 0.7513063 0.6292359 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6234954409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003378 -0.002079 -0.000564 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779168243739E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114407 0.000131943 0.000216430 2 6 -0.000062112 0.000123108 -0.000052804 3 6 0.000661521 -0.000545780 0.000397656 4 6 0.000341847 0.000735087 -0.000932624 5 6 0.000128218 -0.000192772 -0.000224365 6 6 -0.000085948 0.000065795 0.000045766 7 1 -0.000046402 -0.000162211 -0.000024883 8 1 -0.000047220 -0.000016236 -0.000038159 9 1 -0.000005089 0.000101755 -0.000007819 10 6 -0.000654105 0.000037014 -0.000026249 11 6 -0.000257786 -0.000379845 0.000543041 12 1 0.000062552 0.000014662 0.000139006 13 1 -0.000019356 0.000022751 0.000035778 14 1 -0.000106008 -0.000268607 -0.000239713 15 1 0.000159615 -0.000193136 -0.000040899 16 1 -0.000026156 -0.000130698 0.000509633 17 8 0.000187582 0.001083847 -0.000812379 18 16 -0.000121783 -0.000733667 0.000776553 19 8 0.000005038 0.000306992 -0.000263967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083847 RMS 0.000358234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612093 RMS 0.000185686 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.24D-04 DEPred=-1.00D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 4.3842D-01 8.2883D-01 Trust test= 1.24D+00 RLast= 2.76D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00684 0.01243 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02601 0.04426 0.05715 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12160 0.12313 Eigenvalues --- 0.14759 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19671 0.21355 0.22000 0.22727 0.23092 Eigenvalues --- 0.24524 0.24665 0.31762 0.32506 0.32751 Eigenvalues --- 0.33173 0.33443 0.34832 0.34886 0.34938 Eigenvalues --- 0.35006 0.35044 0.38011 0.41474 0.41540 Eigenvalues --- 0.42798 0.44537 0.45835 0.46286 0.55644 Eigenvalues --- 0.92018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.15787718D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33931 -0.36234 0.02303 Iteration 1 RMS(Cart)= 0.03472613 RMS(Int)= 0.00084286 Iteration 2 RMS(Cart)= 0.00099103 RMS(Int)= 0.00026548 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00026548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00014 0.00012 -0.00104 -0.00085 2.63250 R2 2.64597 0.00000 -0.00010 -0.00025 -0.00023 2.64574 R3 2.05755 -0.00003 0.00007 -0.00024 -0.00018 2.05738 R4 2.66184 -0.00035 0.00082 -0.00144 -0.00067 2.66117 R5 2.05773 -0.00009 0.00013 -0.00035 -0.00021 2.05752 R6 2.65399 0.00061 0.00008 -0.00081 -0.00092 2.65307 R7 2.81272 0.00060 -0.00045 0.00118 0.00088 2.81360 R8 2.65790 0.00001 0.00026 -0.00037 -0.00018 2.65771 R9 2.84491 -0.00001 0.00126 -0.00059 0.00044 2.84535 R10 2.63371 -0.00017 0.00018 -0.00095 -0.00072 2.63299 R11 2.05951 -0.00003 0.00009 -0.00014 -0.00004 2.05947 R12 2.05661 -0.00002 0.00003 -0.00018 -0.00015 2.05646 R13 2.08993 0.00017 0.00030 0.00083 0.00113 2.09106 R14 2.09658 -0.00010 0.00087 0.00023 0.00110 2.09768 R15 3.44972 0.00004 -0.00166 -0.00139 -0.00284 3.44688 R16 2.10128 -0.00037 0.00008 -0.00051 -0.00043 2.10084 R17 2.10221 -0.00051 0.00029 -0.00055 -0.00026 2.10196 R18 2.69932 -0.00042 0.00112 -0.00289 -0.00193 2.69740 R19 3.18284 0.00049 0.00481 0.00240 0.00726 3.19010 R20 2.76338 0.00016 0.00015 0.00071 0.00086 2.76424 A1 2.09262 0.00013 -0.00009 0.00021 0.00017 2.09279 A2 2.09598 -0.00009 -0.00001 -0.00025 -0.00028 2.09570 A3 2.09458 -0.00004 0.00010 0.00004 0.00011 2.09469 A4 2.10712 0.00000 0.00031 0.00020 0.00038 2.10750 A5 2.08783 0.00003 -0.00037 0.00014 -0.00017 2.08766 A6 2.08823 -0.00003 0.00006 -0.00033 -0.00021 2.08802 A7 2.08288 -0.00006 -0.00036 -0.00036 -0.00069 2.08220 A8 2.06857 0.00009 -0.00165 -0.00192 -0.00304 2.06552 A9 2.13163 -0.00003 0.00200 0.00224 0.00366 2.13530 A10 2.08515 -0.00003 -0.00009 0.00059 0.00070 2.08585 A11 2.16370 -0.00033 0.00120 -0.00104 -0.00085 2.16285 A12 2.03388 0.00036 -0.00125 0.00047 -0.00005 2.03383 A13 2.10837 -0.00008 0.00036 -0.00046 -0.00028 2.10809 A14 2.08878 0.00007 -0.00022 0.00033 0.00020 2.08898 A15 2.08601 0.00001 -0.00014 0.00014 0.00009 2.08610 A16 2.09021 0.00004 -0.00013 -0.00018 -0.00030 2.08992 A17 2.09589 0.00000 0.00016 0.00014 0.00029 2.09618 A18 2.09707 -0.00004 -0.00003 0.00005 0.00001 2.09708 A19 1.94873 0.00000 -0.00078 -0.00233 -0.00300 1.94573 A20 1.92004 -0.00010 -0.00057 -0.00334 -0.00380 1.91625 A21 1.95386 0.00003 0.00350 0.00650 0.00959 1.96346 A22 1.85568 -0.00004 0.00057 -0.00069 -0.00018 1.85551 A23 1.90632 0.00006 -0.00109 -0.00119 -0.00208 1.90425 A24 1.87519 0.00004 -0.00184 0.00079 -0.00102 1.87418 A25 1.94706 -0.00002 -0.00010 0.00305 0.00334 1.95040 A26 1.92960 -0.00013 -0.00033 -0.00237 -0.00247 1.92713 A27 2.01220 0.00056 -0.00205 -0.00342 -0.00683 2.00537 A28 1.91089 0.00001 0.00105 -0.00023 0.00074 1.91163 A29 1.78490 -0.00024 -0.00026 -0.00107 -0.00094 1.78397 A30 1.87204 -0.00021 0.00190 0.00430 0.00665 1.87869 A31 2.07754 -0.00015 -0.00528 -0.01062 -0.01687 2.06067 A32 1.67707 0.00016 0.00282 -0.00080 0.00138 1.67845 A33 1.88183 0.00014 0.00071 0.00070 0.00133 1.88316 A34 1.93753 -0.00040 -0.00479 -0.00602 -0.01065 1.92687 D1 0.00060 -0.00007 0.00135 -0.00083 0.00050 0.00110 D2 3.13767 -0.00001 0.00022 0.00066 0.00087 3.13854 D3 -3.13974 -0.00003 0.00054 -0.00013 0.00040 -3.13934 D4 -0.00266 0.00003 -0.00059 0.00136 0.00077 -0.00190 D5 -0.00456 0.00000 -0.00166 0.00009 -0.00158 -0.00614 D6 -3.14072 -0.00001 -0.00148 -0.00120 -0.00266 3.13980 D7 3.13578 -0.00004 -0.00085 -0.00061 -0.00148 3.13430 D8 -0.00038 -0.00005 -0.00067 -0.00190 -0.00256 -0.00295 D9 0.00302 0.00007 0.00085 0.00144 0.00231 0.00533 D10 -3.12352 0.00003 0.00241 0.00409 0.00647 -3.11705 D11 -3.13405 0.00001 0.00198 -0.00005 0.00194 -3.13211 D12 0.02259 -0.00003 0.00354 0.00260 0.00611 0.02870 D13 -0.00267 -0.00001 -0.00270 -0.00130 -0.00402 -0.00668 D14 3.10553 0.00006 -0.01018 -0.00051 -0.01076 3.09477 D15 3.12331 0.00004 -0.00434 -0.00409 -0.00842 3.11490 D16 -0.05168 0.00010 -0.01182 -0.00330 -0.01516 -0.06684 D17 -0.47542 -0.00006 -0.01092 -0.02785 -0.03885 -0.51427 D18 1.58059 -0.00018 -0.01105 -0.03230 -0.04333 1.53727 D19 -2.61896 -0.00017 -0.01149 -0.02934 -0.04096 -2.65992 D20 2.68166 -0.00010 -0.00929 -0.02510 -0.03451 2.64716 D21 -1.54551 -0.00022 -0.00943 -0.02954 -0.03899 -1.58449 D22 0.53812 -0.00021 -0.00987 -0.02659 -0.03662 0.50150 D23 -0.00129 -0.00006 0.00241 0.00058 0.00299 0.00170 D24 3.13285 0.00008 0.00085 0.00337 0.00422 3.13707 D25 -3.11192 -0.00011 0.00933 -0.00012 0.00926 -3.10266 D26 0.02222 0.00003 0.00777 0.00267 0.01048 0.03270 D27 2.11674 0.00012 0.02972 0.04373 0.07335 2.19010 D28 -2.03560 0.00003 0.03077 0.04388 0.07487 -1.96072 D29 0.09107 0.00007 0.03152 0.04521 0.07675 0.16782 D30 -1.05735 0.00018 0.02245 0.04450 0.06681 -0.99054 D31 1.07349 0.00009 0.02350 0.04465 0.06833 1.14182 D32 -3.08303 0.00013 0.02425 0.04598 0.07021 -3.01282 D33 0.00493 0.00006 -0.00022 0.00003 -0.00018 0.00475 D34 3.14108 0.00007 -0.00041 0.00132 0.00091 -3.14119 D35 -3.12923 -0.00008 0.00133 -0.00276 -0.00140 -3.13063 D36 0.00693 -0.00007 0.00115 -0.00147 -0.00031 0.00662 D37 -0.91336 0.00021 0.01175 0.01763 0.02945 -0.88391 D38 1.08325 -0.00012 0.00788 0.01097 0.01882 1.10207 D39 -3.08078 0.00014 0.01110 0.01696 0.02812 -3.05266 D40 -1.08417 -0.00019 0.00723 0.01030 0.01749 -1.06668 D41 1.19646 0.00014 0.01197 0.01796 0.02992 1.22638 D42 -3.09011 -0.00020 0.00810 0.01130 0.01929 -3.07082 D43 -0.71338 0.00010 -0.02532 -0.05088 -0.07590 -0.78928 D44 -2.82943 -0.00001 -0.02390 -0.05206 -0.07570 -2.90513 D45 1.44397 0.00016 -0.02569 -0.05299 -0.07868 1.36528 D46 1.05505 -0.00024 0.00541 0.01994 0.02488 1.07994 D47 -0.89549 -0.00035 0.00460 0.02115 0.02563 -0.86985 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.153589 0.001800 NO RMS Displacement 0.034712 0.001200 NO Predicted change in Energy=-2.728582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176096 0.206592 0.088679 2 6 0 -1.081475 -0.157285 0.564831 3 6 0 -2.164175 0.740733 0.498153 4 6 0 -1.967972 2.013181 -0.061702 5 6 0 -0.694142 2.371544 -0.538039 6 6 0 0.372704 1.478541 -0.462386 7 1 0 -3.605800 -0.788739 0.978114 8 1 0 1.004956 -0.497154 0.143773 9 1 0 -1.229696 -1.148687 0.989822 10 6 0 -3.476808 0.307798 1.051649 11 6 0 -3.062920 3.031582 -0.237948 12 1 0 -0.539564 3.356982 -0.977051 13 1 0 1.354174 1.766702 -0.833770 14 1 0 -2.802611 4.002645 0.236598 15 1 0 -3.529412 0.556152 2.132276 16 1 0 -3.274684 3.190615 -1.318268 17 8 0 -4.296613 2.704288 0.401081 18 16 0 -4.884553 1.130671 0.234249 19 8 0 -4.882717 0.732172 -1.173197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393059 0.000000 3 C 2.435127 1.408233 0.000000 4 C 2.807740 2.426796 1.403943 0.000000 5 C 2.416010 2.785915 2.427804 1.406401 0.000000 6 C 1.400064 2.417796 2.811183 2.434164 1.393320 7 H 4.010550 2.634720 2.155906 3.407998 4.556738 8 H 1.088716 2.155457 3.420722 3.896447 3.403121 9 H 2.150602 1.088790 2.164462 3.412940 3.874687 10 C 3.779055 2.488154 1.488891 2.534653 3.811743 11 C 4.310275 3.839199 2.568574 1.505694 2.477259 12 H 3.401898 3.875712 3.414725 2.164259 1.089824 13 H 2.161648 3.404438 3.899411 3.419576 2.156129 14 H 4.827483 4.513874 3.334079 2.177975 2.776003 15 H 4.246088 2.993036 2.137358 3.061790 4.297090 16 H 4.774074 4.423196 3.245696 2.161668 2.817594 17 O 5.132368 4.307264 2.900390 2.472724 3.737707 18 S 5.146385 4.028835 2.760825 3.061511 4.437988 19 O 5.240244 4.273326 3.191231 3.372261 4.542590 6 7 8 9 10 6 C 0.000000 7 H 4.800426 0.000000 8 H 2.161143 4.694701 0.000000 9 H 3.402781 2.403242 2.476683 0.000000 10 C 4.299033 1.106544 4.643101 2.678560 0.000000 11 C 3.777012 4.045785 5.398639 4.726814 3.041934 12 H 2.150734 5.514660 4.300716 4.964466 4.694737 13 H 1.088231 5.866391 2.490499 4.301321 5.387169 14 H 4.116104 4.914501 5.895284 5.438532 3.843273 15 H 4.775937 1.773882 5.062024 3.082267 1.110046 16 H 4.119124 4.606329 5.835454 5.323420 3.737378 17 O 4.904136 3.607136 6.198553 4.959638 2.615050 18 S 5.314609 2.423361 6.110999 4.373139 1.824009 19 O 5.355537 2.927768 6.157138 4.643366 2.665823 11 12 13 14 15 11 C 0.000000 12 H 2.649431 0.000000 13 H 4.633103 2.477048 0.000000 14 H 1.111719 2.647868 4.839834 0.000000 15 H 3.458804 5.143126 5.840571 4.000018 0.000000 16 H 1.112307 2.761338 4.867094 1.816550 4.348739 17 O 1.427402 4.054709 5.859634 1.986158 2.863585 18 S 2.674841 5.030173 6.361361 3.547213 2.401871 19 O 3.077927 5.078492 6.331215 4.124361 3.576110 16 17 18 19 16 H 0.000000 17 O 2.058400 0.000000 18 S 3.040618 1.688128 0.000000 19 O 2.941217 2.590581 1.462774 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.934211 -0.864882 0.144361 2 6 0 -1.699596 -1.441926 -0.144357 3 6 0 -0.547819 -0.644371 -0.287321 4 6 0 -0.651464 0.746803 -0.129382 5 6 0 -1.902741 1.319819 0.160313 6 6 0 -3.038077 0.523280 0.294020 7 1 0 0.773008 -2.347453 -0.233827 8 1 0 -3.817207 -1.492147 0.254638 9 1 0 -1.623759 -2.522223 -0.256923 10 6 0 0.737869 -1.313842 -0.627340 11 6 0 0.519750 1.690270 -0.201785 12 1 0 -1.985767 2.398983 0.287697 13 1 0 -4.001277 0.977546 0.517925 14 1 0 0.353602 2.496634 -0.948840 15 1 0 0.838674 -1.396318 -1.729719 16 1 0 0.716298 2.142049 0.795458 17 8 0 1.737803 1.102287 -0.657964 18 16 0 2.187949 -0.392274 -0.014978 19 8 0 2.116820 -0.361236 1.445737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1168577 0.7473291 0.6255759 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5788566531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004941 -0.001887 -0.000169 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779491219839E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274696 0.000030053 0.000073246 2 6 -0.000024963 -0.000272777 0.000171049 3 6 0.000172077 -0.000432947 0.000418840 4 6 0.000386341 0.001100290 -0.001188916 5 6 0.000027414 0.000013074 -0.000218012 6 6 0.000224453 0.000019799 0.000049771 7 1 -0.000047927 -0.000090960 -0.000013428 8 1 0.000038246 -0.000036464 -0.000031362 9 1 0.000013426 0.000004001 0.000057003 10 6 -0.000659911 -0.000205096 0.000149816 11 6 0.000098319 -0.000065215 0.000735363 12 1 0.000020686 0.000011727 0.000073116 13 1 0.000035754 -0.000004224 -0.000010878 14 1 -0.000047803 -0.000247444 -0.000246185 15 1 0.000098329 -0.000235638 -0.000151185 16 1 -0.000020400 0.000056192 0.000336115 17 8 -0.000410558 0.000382836 -0.000800630 18 16 -0.000161682 -0.000158942 0.000950790 19 8 -0.000016497 0.000131736 -0.000354514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188916 RMS 0.000348358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001092254 RMS 0.000205951 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.23D-05 DEPred=-2.73D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 7.3733D-01 7.5950D-01 Trust test= 1.18D+00 RLast= 2.53D-01 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00277 0.01267 0.01616 0.01746 Eigenvalues --- 0.02016 0.02098 0.02119 0.02121 0.02138 Eigenvalues --- 0.02569 0.04118 0.05205 0.05965 0.06788 Eigenvalues --- 0.07141 0.10134 0.10864 0.12079 0.12281 Eigenvalues --- 0.14663 0.15990 0.16001 0.16003 0.16015 Eigenvalues --- 0.19489 0.21388 0.22000 0.22749 0.23113 Eigenvalues --- 0.24288 0.24684 0.31304 0.32535 0.32771 Eigenvalues --- 0.33194 0.33635 0.34833 0.34916 0.34975 Eigenvalues --- 0.35007 0.35096 0.38121 0.40835 0.41602 Eigenvalues --- 0.42751 0.44344 0.45836 0.46367 0.57360 Eigenvalues --- 0.92131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.29115527D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60431 1.06545 -0.92520 0.25544 Iteration 1 RMS(Cart)= 0.01398476 RMS(Int)= 0.00027612 Iteration 2 RMS(Cart)= 0.00013531 RMS(Int)= 0.00025075 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00037 0.00090 -0.00130 -0.00033 2.63217 R2 2.64574 0.00021 0.00032 -0.00132 -0.00088 2.64486 R3 2.05738 0.00005 0.00024 -0.00025 -0.00001 2.05736 R4 2.66117 0.00032 0.00205 -0.00249 -0.00049 2.66069 R5 2.05752 0.00002 0.00037 -0.00051 -0.00015 2.05737 R6 2.65307 0.00109 0.00096 0.00014 0.00089 2.65396 R7 2.81360 0.00082 0.00002 -0.00118 -0.00106 2.81253 R8 2.65771 0.00022 0.00076 -0.00090 -0.00021 2.65750 R9 2.84535 0.00016 0.00157 -0.00014 0.00123 2.84658 R10 2.63299 0.00030 0.00078 -0.00088 -0.00005 2.63294 R11 2.05947 -0.00002 0.00023 -0.00023 0.00001 2.05948 R12 2.05646 0.00003 0.00017 -0.00023 -0.00006 2.05639 R13 2.09106 0.00010 0.00028 0.00084 0.00112 2.09218 R14 2.09768 -0.00020 0.00114 -0.00026 0.00089 2.09857 R15 3.44688 0.00016 -0.00166 -0.00188 -0.00337 3.44350 R16 2.10084 -0.00033 0.00030 -0.00092 -0.00062 2.10023 R17 2.10196 -0.00031 0.00021 -0.00100 -0.00079 2.10116 R18 2.69740 0.00018 0.00241 -0.00123 0.00106 2.69846 R19 3.19010 0.00017 0.00515 0.00099 0.00621 3.19631 R20 2.76424 0.00031 -0.00013 -0.00002 -0.00015 2.76409 A1 2.09279 0.00009 -0.00014 0.00023 0.00013 2.09292 A2 2.09570 -0.00003 0.00003 -0.00042 -0.00041 2.09529 A3 2.09469 -0.00006 0.00011 0.00019 0.00028 2.09497 A4 2.10750 -0.00002 0.00035 0.00011 0.00032 2.10782 A5 2.08766 0.00001 -0.00058 0.00015 -0.00036 2.08730 A6 2.08802 0.00001 0.00022 -0.00025 0.00004 2.08806 A7 2.08220 -0.00010 -0.00054 0.00022 -0.00026 2.08193 A8 2.06552 0.00007 -0.00113 -0.00150 -0.00209 2.06343 A9 2.13530 0.00003 0.00167 0.00127 0.00232 2.13762 A10 2.08585 -0.00007 -0.00020 -0.00042 -0.00044 2.08541 A11 2.16285 -0.00045 0.00190 -0.00026 0.00070 2.16355 A12 2.03383 0.00053 -0.00190 0.00097 -0.00023 2.03360 A13 2.10809 0.00002 0.00063 -0.00009 0.00036 2.10844 A14 2.08898 0.00000 -0.00034 0.00030 0.00006 2.08904 A15 2.08610 -0.00001 -0.00031 -0.00019 -0.00040 2.08569 A16 2.08992 0.00009 -0.00010 -0.00005 -0.00013 2.08979 A17 2.09618 -0.00006 0.00023 0.00018 0.00040 2.09658 A18 2.09708 -0.00003 -0.00014 -0.00012 -0.00027 2.09681 A19 1.94573 0.00004 0.00025 -0.00285 -0.00246 1.94327 A20 1.91625 -0.00010 0.00068 -0.00213 -0.00133 1.91492 A21 1.96346 0.00007 0.00226 0.00531 0.00711 1.97056 A22 1.85551 -0.00006 0.00078 -0.00077 -0.00006 1.85545 A23 1.90425 0.00004 -0.00137 -0.00198 -0.00312 1.90112 A24 1.87418 0.00000 -0.00279 0.00227 -0.00048 1.87370 A25 1.95040 -0.00002 -0.00136 -0.00141 -0.00240 1.94800 A26 1.92713 -0.00006 0.00003 -0.00037 -0.00016 1.92697 A27 2.00537 0.00043 -0.00044 0.00578 0.00414 2.00952 A28 1.91163 -0.00006 0.00140 -0.00041 0.00091 1.91254 A29 1.78397 -0.00008 0.00043 -0.00040 0.00037 1.78433 A30 1.87869 -0.00022 0.00012 -0.00341 -0.00289 1.87579 A31 2.06067 0.00014 -0.00184 0.00332 0.00062 2.06128 A32 1.67845 0.00014 0.00415 0.00763 0.01113 1.68958 A33 1.88316 0.00004 0.00061 0.00095 0.00158 1.88474 A34 1.92687 -0.00030 -0.00433 -0.00709 -0.01127 1.91560 D1 0.00110 -0.00005 0.00193 -0.00297 -0.00106 0.00004 D2 3.13854 0.00002 -0.00024 -0.00098 -0.00123 3.13732 D3 -3.13934 -0.00002 0.00062 -0.00157 -0.00096 -3.14029 D4 -0.00190 0.00004 -0.00154 0.00042 -0.00113 -0.00302 D5 -0.00614 0.00001 -0.00239 0.00148 -0.00091 -0.00705 D6 3.13980 0.00001 -0.00167 -0.00025 -0.00190 3.13790 D7 3.13430 -0.00002 -0.00109 0.00009 -0.00101 3.13329 D8 -0.00295 -0.00002 -0.00037 -0.00164 -0.00200 -0.00495 D9 0.00533 0.00004 0.00089 0.00190 0.00281 0.00814 D10 -3.11705 0.00005 0.00159 0.00293 0.00450 -3.11255 D11 -3.13211 -0.00003 0.00306 -0.00009 0.00298 -3.12913 D12 0.02870 -0.00002 0.00376 0.00094 0.00468 0.03337 D13 -0.00668 0.00001 -0.00320 0.00063 -0.00258 -0.00927 D14 3.09477 0.00011 -0.01138 0.00975 -0.00171 3.09306 D15 3.11490 0.00001 -0.00395 -0.00048 -0.00441 3.11049 D16 -0.06684 0.00010 -0.01213 0.00864 -0.00353 -0.07037 D17 -0.51427 -0.00007 -0.00376 -0.01615 -0.02000 -0.53426 D18 1.53727 -0.00018 -0.00221 -0.02020 -0.02240 1.51487 D19 -2.65992 -0.00020 -0.00380 -0.01534 -0.01929 -2.67921 D20 2.64716 -0.00006 -0.00303 -0.01507 -0.01821 2.62894 D21 -1.58449 -0.00016 -0.00148 -0.01912 -0.02061 -1.60511 D22 0.50150 -0.00019 -0.00307 -0.01426 -0.01751 0.48400 D23 0.00170 -0.00006 0.00276 -0.00211 0.00065 0.00236 D24 3.13707 0.00004 0.00055 0.00179 0.00233 3.13939 D25 -3.10266 -0.00012 0.01028 -0.01053 -0.00018 -3.10284 D26 0.03270 -0.00002 0.00807 -0.00664 0.00150 0.03420 D27 2.19010 0.00008 0.01989 -0.00458 0.01523 2.20533 D28 -1.96072 -0.00006 0.02076 -0.00634 0.01463 -1.94610 D29 0.16782 -0.00008 0.02060 -0.00692 0.01370 0.18152 D30 -0.99054 0.00016 0.01194 0.00426 0.01608 -0.97446 D31 1.14182 0.00002 0.01281 0.00250 0.01547 1.15730 D32 -3.01282 0.00000 0.01266 0.00191 0.01455 -2.99827 D33 0.00475 0.00005 0.00004 0.00105 0.00111 0.00586 D34 -3.14119 0.00004 -0.00068 0.00278 0.00210 -3.13909 D35 -3.13063 -0.00006 0.00225 -0.00284 -0.00056 -3.13118 D36 0.00662 -0.00006 0.00153 -0.00111 0.00043 0.00705 D37 -0.88391 0.00026 0.00864 0.01648 0.02520 -0.85872 D38 1.10207 -0.00001 0.00578 0.01211 0.01788 1.11995 D39 -3.05266 0.00012 0.00774 0.01789 0.02570 -3.02696 D40 -1.06668 -0.00014 0.00488 0.01352 0.01839 -1.04829 D41 1.22638 0.00017 0.00903 0.01860 0.02759 1.25398 D42 -3.07082 -0.00009 0.00617 0.01423 0.02028 -3.05054 D43 -0.78928 0.00016 -0.01099 0.01500 0.00433 -0.78495 D44 -2.90513 0.00001 -0.00937 0.01391 0.00481 -2.90032 D45 1.36528 0.00021 -0.01115 0.01588 0.00475 1.37004 D46 1.07994 -0.00026 -0.00162 -0.01993 -0.02198 1.05795 D47 -0.86985 -0.00028 -0.00307 -0.02248 -0.02557 -0.89543 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.067353 0.001800 NO RMS Displacement 0.013970 0.001200 NO Predicted change in Energy=-4.076909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179018 0.208916 0.093788 2 6 0 -1.080151 -0.157022 0.563581 3 6 0 -2.163500 0.739580 0.493908 4 6 0 -1.966889 2.012457 -0.066010 5 6 0 -0.691269 2.372383 -0.536005 6 6 0 0.376639 1.481153 -0.455066 7 1 0 -3.606732 -0.791823 0.954439 8 1 0 1.008256 -0.494098 0.152307 9 1 0 -1.228940 -1.149419 0.985845 10 6 0 -3.474760 0.303539 1.046708 11 6 0 -3.062478 3.030133 -0.247932 12 1 0 -0.535373 3.358513 -0.973006 13 1 0 1.359751 1.771849 -0.819974 14 1 0 -2.796336 4.005181 0.214281 15 1 0 -3.518425 0.532553 2.132475 16 1 0 -3.279772 3.176925 -1.328456 17 8 0 -4.296157 2.715428 0.398660 18 16 0 -4.889737 1.137860 0.257882 19 8 0 -4.918359 0.744223 -1.150560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392883 0.000000 3 C 2.434973 1.407976 0.000000 4 C 2.807706 2.426794 1.404415 0.000000 5 C 2.415497 2.785356 2.427804 1.406289 0.000000 6 C 1.399601 2.417333 2.811190 2.434291 1.393294 7 H 4.009252 2.634265 2.154112 3.405053 4.553410 8 H 1.088710 2.155043 3.420335 3.896405 3.402774 9 H 2.150159 1.088713 2.164191 3.412979 3.874042 10 C 3.777182 2.485896 1.488328 2.536182 3.812206 11 C 4.310839 3.840069 2.570042 1.506344 2.477550 12 H 3.401230 3.875160 3.414886 2.164196 1.089828 13 H 2.161447 3.404099 3.899381 3.419487 2.155913 14 H 4.824820 4.515666 3.338087 2.176579 2.767719 15 H 4.234628 2.980289 2.136254 3.070947 4.300996 16 H 4.774419 4.419653 3.241561 2.161808 2.824113 17 O 5.138360 4.315189 2.908826 2.477009 3.739852 18 S 5.155787 4.035234 2.765267 3.068040 4.447633 19 O 5.274297 4.299112 3.208355 3.390552 4.571310 6 7 8 9 10 6 C 0.000000 7 H 4.797955 0.000000 8 H 2.160893 4.693631 0.000000 9 H 3.402061 2.404736 2.475738 0.000000 10 C 4.298299 1.107135 4.640432 2.675537 0.000000 11 C 3.777534 4.043421 5.399191 4.727866 3.046372 12 H 2.150466 5.511222 4.300201 4.963827 4.695967 13 H 1.088197 5.864035 2.490662 4.300711 5.386365 14 H 4.109321 4.920957 5.892561 5.442605 3.854264 15 H 4.771450 1.774693 5.046377 3.063581 1.110515 16 H 4.124050 4.590149 5.835773 5.317814 3.733064 17 O 4.907882 3.617320 6.204719 4.968868 2.629043 18 S 5.325492 2.419704 6.120519 4.377558 1.822224 19 O 5.391083 2.917332 6.193195 4.664967 2.665740 11 12 13 14 15 11 C 0.000000 12 H 2.649495 0.000000 13 H 4.633208 2.476371 0.000000 14 H 1.111392 2.634347 4.830168 0.000000 15 H 3.480248 5.150598 5.835188 4.032372 0.000000 16 H 1.111889 2.773273 4.874214 1.816523 4.362075 17 O 1.427965 4.054444 5.862142 1.986686 2.894119 18 S 2.678698 5.040523 6.373368 3.550459 2.400206 19 O 3.079678 5.106526 6.370241 4.123059 3.575323 16 17 18 19 16 H 0.000000 17 O 2.056440 0.000000 18 S 3.044051 1.691413 0.000000 19 O 2.938478 2.583189 1.462695 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940021 -0.865172 0.142982 2 6 0 -1.703694 -1.443060 -0.135698 3 6 0 -0.551415 -0.646251 -0.276219 4 6 0 -0.655861 0.745822 -0.122584 5 6 0 -1.909084 1.319226 0.157215 6 6 0 -3.045228 0.523103 0.286184 7 1 0 0.770533 -2.345177 -0.196824 8 1 0 -3.823279 -1.492541 0.250463 9 1 0 -1.627129 -2.523856 -0.242069 10 6 0 0.733170 -1.319159 -0.611117 11 6 0 0.515717 1.690202 -0.190589 12 1 0 -1.993650 2.398907 0.279134 13 1 0 -4.010039 0.978491 0.500508 14 1 0 0.344590 2.502193 -0.929897 15 1 0 0.825022 -1.424156 -1.712835 16 1 0 0.715389 2.132937 0.809618 17 8 0 1.735693 1.110850 -0.654371 18 16 0 2.191244 -0.393594 -0.029870 19 8 0 2.148952 -0.355545 1.431718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1236604 0.7443280 0.6220632 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3838316417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000580 -0.001151 -0.000357 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779632064860E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495683 -0.000252028 0.000053534 2 6 -0.000032359 -0.000433471 0.000230128 3 6 0.000291271 0.000301830 -0.000005215 4 6 -0.000303848 0.000827607 -0.000873703 5 6 -0.000106527 0.000195951 -0.000178190 6 6 0.000338932 0.000247893 -0.000024699 7 1 -0.000071581 -0.000078661 0.000072115 8 1 0.000089449 -0.000045978 -0.000034306 9 1 0.000018579 -0.000047327 0.000142573 10 6 -0.000848224 -0.000085370 0.000502876 11 6 -0.000208622 -0.000574087 0.000794657 12 1 -0.000011290 0.000021739 0.000012751 13 1 0.000069387 -0.000024963 -0.000068255 14 1 -0.000203369 -0.000065254 -0.000181445 15 1 0.000094968 -0.000288590 -0.000255074 16 1 0.000118352 0.000100377 0.000062541 17 8 0.000321462 -0.001234418 0.000003736 18 16 -0.000052740 0.001870042 0.000180964 19 8 0.000000476 -0.000435291 -0.000434988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870042 RMS 0.000426679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001198877 RMS 0.000257710 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.41D-05 DEPred=-4.08D-05 R= 3.45D-01 Trust test= 3.45D-01 RLast= 9.25D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00633 0.01479 0.01615 0.01747 Eigenvalues --- 0.02018 0.02106 0.02119 0.02121 0.02136 Eigenvalues --- 0.02536 0.04393 0.05731 0.06353 0.06818 Eigenvalues --- 0.07160 0.10179 0.10923 0.12084 0.12305 Eigenvalues --- 0.14962 0.15989 0.16001 0.16003 0.16019 Eigenvalues --- 0.19563 0.21488 0.22001 0.22759 0.23037 Eigenvalues --- 0.24202 0.24677 0.32167 0.32590 0.32807 Eigenvalues --- 0.33194 0.33632 0.34861 0.34919 0.34998 Eigenvalues --- 0.35022 0.35890 0.38060 0.40419 0.41654 Eigenvalues --- 0.43852 0.45160 0.45844 0.46438 0.57522 Eigenvalues --- 0.92201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.14818022D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80330 0.49883 -0.31909 -0.33294 0.34991 Iteration 1 RMS(Cart)= 0.00938470 RMS(Int)= 0.00014870 Iteration 2 RMS(Cart)= 0.00006059 RMS(Int)= 0.00014062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 0.00066 0.00036 0.00068 0.00100 2.63317 R2 2.64486 0.00052 0.00083 -0.00004 0.00073 2.64560 R3 2.05736 0.00010 0.00001 0.00014 0.00016 2.05752 R4 2.66069 0.00066 0.00014 0.00067 0.00083 2.66152 R5 2.05737 0.00010 -0.00002 0.00018 0.00017 2.05754 R6 2.65396 0.00044 0.00027 0.00046 0.00083 2.65479 R7 2.81253 0.00105 0.00261 0.00017 0.00267 2.81520 R8 2.65750 0.00025 0.00028 -0.00015 0.00016 2.65766 R9 2.84658 -0.00051 -0.00143 0.00014 -0.00112 2.84546 R10 2.63294 0.00046 0.00001 0.00071 0.00070 2.63364 R11 2.05948 0.00001 0.00004 -0.00006 -0.00003 2.05945 R12 2.05639 0.00008 0.00004 0.00009 0.00013 2.05652 R13 2.09218 0.00008 0.00033 0.00003 0.00036 2.09254 R14 2.09857 -0.00031 -0.00012 -0.00066 -0.00078 2.09779 R15 3.44350 0.00024 0.00072 -0.00009 0.00048 3.44399 R16 2.10023 -0.00018 -0.00006 -0.00034 -0.00040 2.09982 R17 2.10116 -0.00007 -0.00072 0.00089 0.00018 2.10134 R18 2.69846 -0.00047 -0.00181 -0.00002 -0.00172 2.69674 R19 3.19631 -0.00120 -0.00174 -0.00078 -0.00253 3.19378 R20 2.76409 0.00054 0.00014 0.00055 0.00069 2.76478 A1 2.09292 -0.00006 0.00019 -0.00026 -0.00009 2.09283 A2 2.09529 0.00007 -0.00012 0.00036 0.00025 2.09554 A3 2.09497 -0.00001 -0.00008 -0.00009 -0.00016 2.09481 A4 2.10782 -0.00007 -0.00015 0.00011 0.00001 2.10783 A5 2.08730 0.00003 0.00018 -0.00016 -0.00001 2.08729 A6 2.08806 0.00004 -0.00003 0.00006 0.00000 2.08806 A7 2.08193 -0.00003 -0.00029 0.00004 -0.00027 2.08167 A8 2.06343 0.00025 0.00111 -0.00129 -0.00042 2.06301 A9 2.13762 -0.00023 -0.00082 0.00123 0.00067 2.13829 A10 2.08541 0.00008 0.00072 -0.00027 0.00036 2.08577 A11 2.16355 -0.00038 -0.00179 -0.00067 -0.00184 2.16171 A12 2.03360 0.00030 0.00101 0.00097 0.00165 2.03526 A13 2.10844 0.00004 -0.00050 0.00036 -0.00006 2.10839 A14 2.08904 -0.00004 0.00037 -0.00044 -0.00011 2.08892 A15 2.08569 0.00000 0.00014 0.00008 0.00017 2.08587 A16 2.08979 0.00003 0.00002 0.00005 0.00006 2.08985 A17 2.09658 -0.00005 0.00005 -0.00032 -0.00027 2.09631 A18 2.09681 0.00002 -0.00007 0.00027 0.00021 2.09702 A19 1.94327 0.00013 0.00061 -0.00144 -0.00084 1.94243 A20 1.91492 -0.00010 -0.00037 -0.00094 -0.00136 1.91356 A21 1.97056 -0.00003 -0.00009 0.00271 0.00271 1.97327 A22 1.85545 -0.00011 -0.00077 -0.00062 -0.00138 1.85407 A23 1.90112 0.00001 -0.00004 -0.00035 -0.00048 1.90064 A24 1.87370 0.00009 0.00063 0.00051 0.00118 1.87487 A25 1.94800 0.00002 0.00175 0.00005 0.00156 1.94955 A26 1.92697 -0.00006 -0.00119 0.00078 -0.00050 1.92648 A27 2.00952 0.00041 -0.00125 -0.00080 -0.00132 2.00820 A28 1.91254 -0.00011 -0.00066 -0.00123 -0.00184 1.91070 A29 1.78433 -0.00014 0.00061 -0.00090 -0.00047 1.78386 A30 1.87579 -0.00015 0.00082 0.00198 0.00254 1.87833 A31 2.06128 0.00041 -0.00178 -0.00119 -0.00248 2.05880 A32 1.68958 -0.00018 -0.00335 0.00142 -0.00163 1.68795 A33 1.88474 -0.00016 -0.00038 -0.00036 -0.00077 1.88397 A34 1.91560 0.00026 0.00077 -0.00014 0.00056 1.91616 D1 0.00004 0.00000 -0.00060 0.00030 -0.00029 -0.00025 D2 3.13732 0.00006 -0.00006 0.00057 0.00052 3.13784 D3 -3.14029 0.00000 -0.00018 0.00073 0.00055 -3.13974 D4 -0.00302 0.00007 0.00036 0.00100 0.00137 -0.00166 D5 -0.00705 0.00001 0.00023 0.00140 0.00162 -0.00543 D6 3.13790 0.00002 -0.00004 0.00160 0.00156 3.13946 D7 3.13329 0.00001 -0.00019 0.00097 0.00078 3.13407 D8 -0.00495 0.00002 -0.00046 0.00117 0.00071 -0.00423 D9 0.00814 -0.00001 0.00031 -0.00242 -0.00212 0.00602 D10 -3.11255 0.00006 -0.00005 -0.00127 -0.00130 -3.11384 D11 -3.12913 -0.00008 -0.00022 -0.00270 -0.00294 -3.13207 D12 0.03337 0.00000 -0.00059 -0.00154 -0.00211 0.03126 D13 -0.00927 0.00002 0.00034 0.00284 0.00318 -0.00608 D14 3.09306 0.00015 0.00503 0.00388 0.00899 3.10205 D15 3.11049 -0.00005 0.00071 0.00160 0.00230 3.11280 D16 -0.07037 0.00008 0.00541 0.00264 0.00811 -0.06226 D17 -0.53426 -0.00005 -0.00322 -0.01290 -0.01608 -0.55034 D18 1.51487 -0.00016 -0.00403 -0.01512 -0.01914 1.49573 D19 -2.67921 -0.00014 -0.00355 -0.01335 -0.01682 -2.69602 D20 2.62894 0.00003 -0.00359 -0.01169 -0.01521 2.61373 D21 -1.60511 -0.00009 -0.00440 -0.01391 -0.01827 -1.62338 D22 0.48400 -0.00006 -0.00392 -0.01214 -0.01595 0.46805 D23 0.00236 -0.00001 -0.00071 -0.00118 -0.00189 0.00047 D24 3.13939 0.00002 0.00166 -0.00251 -0.00084 3.13855 D25 -3.10284 -0.00012 -0.00509 -0.00211 -0.00721 -3.11005 D26 0.03420 -0.00008 -0.00272 -0.00344 -0.00616 0.02804 D27 2.20533 -0.00009 0.00138 0.00759 0.00897 2.21431 D28 -1.94610 -0.00026 0.00091 0.00660 0.00735 -1.93875 D29 0.18152 -0.00020 0.00013 0.00925 0.00935 0.19087 D30 -0.97446 0.00004 0.00597 0.00858 0.01461 -0.95986 D31 1.15730 -0.00013 0.00550 0.00759 0.01298 1.17028 D32 -2.99827 -0.00007 0.00472 0.01024 0.01499 -2.98329 D33 0.00586 0.00000 0.00043 -0.00095 -0.00053 0.00533 D34 -3.13909 -0.00001 0.00069 -0.00116 -0.00047 -3.13955 D35 -3.13118 -0.00004 -0.00194 0.00037 -0.00158 -3.13276 D36 0.00705 -0.00005 -0.00168 0.00017 -0.00151 0.00554 D37 -0.85872 0.00007 -0.00150 0.00971 0.00820 -0.85052 D38 1.11995 0.00023 -0.00210 0.01004 0.00794 1.12789 D39 -3.02696 -0.00009 -0.00220 0.00993 0.00774 -3.01921 D40 -1.04829 0.00008 -0.00281 0.01026 0.00748 -1.04081 D41 1.25398 -0.00002 -0.00161 0.01056 0.00898 1.26296 D42 -3.05054 0.00015 -0.00222 0.01089 0.00872 -3.04182 D43 -0.78495 -0.00019 -0.00752 -0.00994 -0.01774 -0.80270 D44 -2.90032 -0.00034 -0.00947 -0.00896 -0.01863 -2.91895 D45 1.37004 -0.00010 -0.00933 -0.00795 -0.01734 1.35270 D46 1.05795 0.00011 0.00746 0.00066 0.00825 1.06620 D47 -0.89543 0.00029 0.00920 0.00047 0.00966 -0.88577 Item Value Threshold Converged? Maximum Force 0.001199 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.035707 0.001800 NO RMS Displacement 0.009382 0.001200 NO Predicted change in Energy=-1.284944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182522 0.211346 0.099989 2 6 0 -1.077765 -0.155700 0.567490 3 6 0 -2.163242 0.738449 0.490884 4 6 0 -1.966715 2.010807 -0.071347 5 6 0 -0.690717 2.371385 -0.540072 6 6 0 0.378865 1.482095 -0.453739 7 1 0 -3.611467 -0.794035 0.935544 8 1 0 1.013248 -0.489622 0.163290 9 1 0 -1.225473 -1.146561 0.993947 10 6 0 -3.476648 0.300029 1.040500 11 6 0 -3.062848 3.027720 -0.249292 12 1 0 -0.535608 3.356608 -0.979354 13 1 0 1.362254 1.772872 -0.818036 14 1 0 -2.792707 4.006336 0.202430 15 1 0 -3.515923 0.514485 2.128981 16 1 0 -3.289655 3.167702 -1.328861 17 8 0 -4.288344 2.717697 0.412925 18 16 0 -4.892869 1.146279 0.266155 19 8 0 -4.932122 0.760440 -1.144565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393415 0.000000 3 C 2.435825 1.408414 0.000000 4 C 2.808316 2.427365 1.404856 0.000000 5 C 2.416194 2.786155 2.428514 1.406375 0.000000 6 C 1.399989 2.418068 2.812051 2.434647 1.393663 7 H 4.012891 2.638669 2.154898 3.403847 4.552813 8 H 1.088792 2.155741 3.421339 3.897099 3.403465 9 H 2.150703 1.088801 2.164658 3.413688 3.874935 10 C 3.779147 2.487180 1.489740 2.538279 3.814464 11 C 4.311193 3.839512 2.568640 1.505750 2.478373 12 H 3.401965 3.875948 3.415486 2.164192 1.089813 13 H 2.161690 3.404816 3.900311 3.419970 2.156426 14 H 4.823321 4.516286 3.340436 2.177005 2.764550 15 H 4.229325 2.971870 2.136181 3.079036 4.307401 16 H 4.778877 4.419684 3.237522 2.160999 2.830334 17 O 5.135013 4.311393 2.905091 2.474706 3.737787 18 S 5.163459 4.042397 2.769060 3.069804 4.450727 19 O 5.292447 4.315843 3.215878 3.392469 4.577125 6 7 8 9 10 6 C 0.000000 7 H 4.799335 0.000000 8 H 2.161211 4.698620 0.000000 9 H 3.402870 2.412602 2.476577 0.000000 10 C 4.300583 1.107324 4.642436 2.676299 0.000000 11 C 3.778379 4.038642 5.399674 4.727178 3.045504 12 H 2.150891 5.509589 4.300939 4.964711 4.698106 13 H 1.088264 5.865318 2.490720 4.301477 5.388729 14 H 4.106241 4.924569 5.890710 5.443809 3.860938 15 H 4.772429 1.773597 5.038408 3.048530 1.110102 16 H 4.130999 4.574544 5.841019 5.316874 3.724565 17 O 4.905166 3.614353 6.201297 4.965002 2.626369 18 S 5.331248 2.419688 6.129353 4.385953 1.822479 19 O 5.404129 2.913309 6.214544 4.684989 2.665499 11 12 13 14 15 11 C 0.000000 12 H 2.651056 0.000000 13 H 4.634614 2.477120 0.000000 14 H 1.111179 2.629307 4.826325 0.000000 15 H 3.489672 5.159620 5.836528 4.053105 0.000000 16 H 1.111983 2.782556 4.883314 1.815246 4.364336 17 O 1.427055 4.053353 5.859796 1.985404 2.897520 18 S 2.674787 5.042080 6.379237 3.548897 2.401097 19 O 3.071849 5.108495 6.383636 4.114284 3.575222 16 17 18 19 16 H 0.000000 17 O 2.057596 0.000000 18 S 3.033237 1.690073 0.000000 19 O 2.920029 2.582843 1.463059 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944999 -0.862898 0.139265 2 6 0 -1.708016 -1.443264 -0.133960 3 6 0 -0.553127 -0.648412 -0.268396 4 6 0 -0.656402 0.744409 -0.116715 5 6 0 -1.909616 1.320126 0.158775 6 6 0 -3.047994 0.525846 0.283315 7 1 0 0.771566 -2.345018 -0.166921 8 1 0 -3.830132 -1.488461 0.242599 9 1 0 -1.633220 -2.524157 -0.241492 10 6 0 0.732967 -1.325032 -0.596228 11 6 0 0.516729 1.685509 -0.190055 12 1 0 -1.992614 2.400011 0.279826 13 1 0 -4.012815 0.982719 0.494755 14 1 0 0.343083 2.502227 -0.923224 15 1 0 0.820188 -1.447804 -1.696067 16 1 0 0.724837 2.123625 0.810570 17 8 0 1.729247 1.103988 -0.667674 18 16 0 2.194045 -0.392148 -0.033728 19 8 0 2.161646 -0.342299 1.428123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1294675 0.7426631 0.6209702 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3439449696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001899 -0.000526 0.000006 Ang= 0.23 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) = -0.779873232202E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025704 0.000013976 -0.000025536 2 6 -0.000027570 -0.000026295 0.000044529 3 6 0.000071068 0.000121226 0.000061493 4 6 0.000051666 0.000267323 -0.000244214 5 6 -0.000038402 -0.000117696 -0.000048265 6 6 -0.000009111 0.000023372 0.000064645 7 1 0.000006002 -0.000001803 -0.000033012 8 1 0.000004429 0.000007408 0.000004223 9 1 0.000022111 0.000028618 0.000062974 10 6 -0.000065436 -0.000191185 0.000133707 11 6 0.000143111 -0.000103212 0.000150595 12 1 -0.000001325 -0.000008060 0.000009341 13 1 -0.000001893 -0.000013645 -0.000028965 14 1 -0.000051993 0.000023169 -0.000066739 15 1 0.000003040 -0.000141556 -0.000131274 16 1 0.000002196 0.000085240 0.000021439 17 8 -0.000154284 -0.000724041 0.000042153 18 16 0.000030583 0.001067772 0.000255349 19 8 -0.000009897 -0.000310611 -0.000272444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067772 RMS 0.000200198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585884 RMS 0.000092432 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.41D-05 DEPred=-1.28D-05 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 1.2400D+00 1.9989D-01 Trust test= 1.88D+00 RLast= 6.66D-02 DXMaxT set to 7.37D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00397 0.01283 0.01615 0.01773 Eigenvalues --- 0.01996 0.02094 0.02119 0.02121 0.02134 Eigenvalues --- 0.02514 0.04362 0.05779 0.06267 0.06689 Eigenvalues --- 0.07079 0.10164 0.10974 0.12031 0.12275 Eigenvalues --- 0.14604 0.15998 0.16002 0.16003 0.16025 Eigenvalues --- 0.19513 0.21450 0.22002 0.22538 0.22782 Eigenvalues --- 0.23972 0.24655 0.32101 0.32255 0.32630 Eigenvalues --- 0.33029 0.33204 0.34188 0.34865 0.34935 Eigenvalues --- 0.34999 0.35045 0.37358 0.40591 0.41637 Eigenvalues --- 0.43793 0.45475 0.45841 0.46419 0.59713 Eigenvalues --- 0.91438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.67161673D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72542 -0.52188 -0.11811 -0.16446 0.07904 Iteration 1 RMS(Cart)= 0.01437748 RMS(Int)= 0.00011632 Iteration 2 RMS(Cart)= 0.00014137 RMS(Int)= 0.00002355 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 0.00002 0.00057 -0.00031 0.00025 2.63342 R2 2.64560 -0.00002 0.00037 -0.00047 -0.00010 2.64550 R3 2.05752 0.00000 0.00008 -0.00008 0.00000 2.05752 R4 2.66152 0.00001 0.00026 -0.00029 -0.00003 2.66149 R5 2.05754 0.00000 0.00004 -0.00007 -0.00002 2.05751 R6 2.65479 0.00010 0.00070 -0.00021 0.00049 2.65529 R7 2.81520 0.00016 0.00193 -0.00010 0.00179 2.81699 R8 2.65766 -0.00006 0.00000 -0.00045 -0.00044 2.65723 R9 2.84546 -0.00012 -0.00084 -0.00042 -0.00121 2.84424 R10 2.63364 -0.00001 0.00039 -0.00035 0.00005 2.63369 R11 2.05945 -0.00001 -0.00004 -0.00002 -0.00006 2.05938 R12 2.05652 0.00000 0.00006 -0.00004 0.00002 2.05654 R13 2.09254 0.00000 0.00052 0.00015 0.00067 2.09320 R14 2.09779 -0.00016 -0.00050 -0.00016 -0.00065 2.09713 R15 3.44399 0.00013 -0.00018 -0.00002 -0.00025 3.44374 R16 2.09982 -0.00002 -0.00047 0.00023 -0.00025 2.09958 R17 2.10134 -0.00001 -0.00013 0.00013 0.00000 2.10134 R18 2.69674 0.00009 -0.00147 0.00035 -0.00108 2.69566 R19 3.19378 -0.00059 -0.00111 -0.00102 -0.00211 3.19166 R20 2.76478 0.00034 0.00050 0.00039 0.00089 2.76567 A1 2.09283 0.00000 0.00000 -0.00004 -0.00005 2.09279 A2 2.09554 0.00001 0.00007 -0.00004 0.00003 2.09557 A3 2.09481 -0.00001 -0.00007 0.00008 0.00001 2.09482 A4 2.10783 -0.00002 0.00003 0.00019 0.00021 2.10805 A5 2.08729 0.00000 -0.00001 -0.00022 -0.00022 2.08707 A6 2.08806 0.00001 -0.00002 0.00003 0.00001 2.08807 A7 2.08167 0.00000 -0.00022 -0.00020 -0.00041 2.08126 A8 2.06301 -0.00004 -0.00058 -0.00139 -0.00194 2.06107 A9 2.13829 0.00004 0.00079 0.00162 0.00236 2.14064 A10 2.08577 -0.00002 0.00026 -0.00003 0.00021 2.08598 A11 2.16171 -0.00013 -0.00157 -0.00006 -0.00159 2.16012 A12 2.03526 0.00015 0.00145 0.00007 0.00150 2.03676 A13 2.10839 0.00002 -0.00008 0.00019 0.00011 2.10850 A14 2.08892 -0.00001 0.00000 -0.00005 -0.00005 2.08888 A15 2.08587 -0.00001 0.00008 -0.00014 -0.00006 2.08581 A16 2.08985 0.00002 0.00002 -0.00009 -0.00007 2.08978 A17 2.09631 -0.00001 -0.00012 0.00014 0.00001 2.09633 A18 2.09702 0.00000 0.00010 -0.00004 0.00005 2.09707 A19 1.94243 0.00005 -0.00117 -0.00108 -0.00221 1.94023 A20 1.91356 -0.00002 -0.00144 0.00051 -0.00093 1.91262 A21 1.97327 -0.00005 0.00340 0.00157 0.00486 1.97814 A22 1.85407 -0.00003 -0.00117 -0.00008 -0.00127 1.85281 A23 1.90064 0.00004 -0.00091 -0.00073 -0.00161 1.89903 A24 1.87487 0.00002 0.00111 -0.00027 0.00087 1.87574 A25 1.94955 0.00003 0.00095 0.00027 0.00119 1.95074 A26 1.92648 0.00005 -0.00053 0.00078 0.00024 1.92672 A27 2.00820 0.00003 -0.00019 -0.00132 -0.00142 2.00678 A28 1.91070 -0.00007 -0.00134 -0.00046 -0.00180 1.90890 A29 1.78386 0.00002 -0.00027 0.00031 0.00003 1.78389 A30 1.87833 -0.00007 0.00135 0.00038 0.00169 1.88001 A31 2.05880 0.00017 -0.00184 0.00030 -0.00149 2.05731 A32 1.68795 -0.00002 0.00052 0.00143 0.00190 1.68985 A33 1.88397 -0.00016 -0.00030 -0.00118 -0.00148 1.88249 A34 1.91616 0.00015 -0.00166 0.00094 -0.00073 1.91543 D1 -0.00025 0.00000 -0.00071 0.00000 -0.00071 -0.00096 D2 3.13784 0.00003 0.00014 0.00022 0.00037 3.13820 D3 -3.13974 0.00000 0.00011 -0.00040 -0.00029 -3.14003 D4 -0.00166 0.00002 0.00096 -0.00018 0.00079 -0.00087 D5 -0.00543 0.00001 0.00125 0.00066 0.00191 -0.00352 D6 3.13946 0.00001 0.00086 0.00073 0.00159 3.14105 D7 3.13407 0.00001 0.00043 0.00105 0.00148 3.13555 D8 -0.00423 0.00002 0.00005 0.00113 0.00117 -0.00306 D9 0.00602 -0.00002 -0.00097 -0.00147 -0.00244 0.00358 D10 -3.11384 0.00000 -0.00005 -0.00296 -0.00299 -3.11684 D11 -3.13207 -0.00005 -0.00182 -0.00170 -0.00352 -3.13558 D12 0.03126 -0.00003 -0.00090 -0.00318 -0.00407 0.02719 D13 -0.00608 0.00003 0.00208 0.00228 0.00436 -0.00172 D14 3.10205 0.00005 0.00774 0.00158 0.00932 3.11137 D15 3.11280 0.00000 0.00110 0.00379 0.00488 3.11768 D16 -0.06226 0.00003 0.00676 0.00309 0.00984 -0.05242 D17 -0.55034 -0.00003 -0.01645 -0.00919 -0.02565 -0.57599 D18 1.49573 -0.00006 -0.01951 -0.00962 -0.02911 1.46662 D19 -2.69602 -0.00009 -0.01688 -0.00857 -0.02546 -2.72148 D20 2.61373 -0.00001 -0.01548 -0.01070 -0.02619 2.58755 D21 -1.62338 -0.00004 -0.01854 -0.01113 -0.02964 -1.65302 D22 0.46805 -0.00007 -0.01591 -0.01008 -0.02599 0.44206 D23 0.00047 -0.00002 -0.00156 -0.00166 -0.00322 -0.00275 D24 3.13855 0.00000 0.00004 -0.00117 -0.00113 3.13743 D25 -3.11005 -0.00003 -0.00676 -0.00101 -0.00777 -3.11782 D26 0.02804 -0.00002 -0.00516 -0.00052 -0.00568 0.02236 D27 2.21431 -0.00003 0.00871 0.00482 0.01352 2.22783 D28 -1.93875 -0.00007 0.00727 0.00496 0.01221 -1.92654 D29 0.19087 -0.00010 0.00850 0.00510 0.01359 0.20446 D30 -0.95986 -0.00001 0.01419 0.00413 0.01833 -0.94153 D31 1.17028 -0.00005 0.01276 0.00427 0.01701 1.18729 D32 -2.98329 -0.00008 0.01399 0.00442 0.01840 -2.96489 D33 0.00533 0.00000 -0.00011 0.00018 0.00007 0.00540 D34 -3.13955 -0.00001 0.00027 0.00011 0.00038 -3.13918 D35 -3.13276 -0.00001 -0.00171 -0.00031 -0.00202 -3.13478 D36 0.00554 -0.00002 -0.00132 -0.00039 -0.00171 0.00383 D37 -0.85052 0.00006 0.01078 0.00858 0.01939 -0.83113 D38 1.12789 0.00017 0.00911 0.00985 0.01897 1.14685 D39 -3.01921 0.00000 0.01059 0.00941 0.02003 -2.99919 D40 -1.04081 0.00011 0.00891 0.01069 0.01961 -1.02121 D41 1.26296 0.00001 0.01183 0.01002 0.02186 1.28482 D42 -3.04182 0.00012 0.01016 0.01129 0.02144 -3.02038 D43 -0.80270 -0.00004 -0.01234 -0.00568 -0.01807 -0.82077 D44 -2.91895 -0.00011 -0.01323 -0.00552 -0.01879 -2.93773 D45 1.35270 -0.00001 -0.01213 -0.00529 -0.01744 1.33525 D46 1.06620 0.00002 0.00231 -0.00060 0.00170 1.06790 D47 -0.88577 0.00017 0.00287 -0.00018 0.00269 -0.88308 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.061544 0.001800 NO RMS Displacement 0.014374 0.001200 NO Predicted change in Energy=-9.818413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186471 0.215201 0.108905 2 6 0 -1.075001 -0.152784 0.572857 3 6 0 -2.162531 0.738040 0.487437 4 6 0 -1.965798 2.009430 -0.077554 5 6 0 -0.689471 2.370012 -0.544683 6 6 0 0.381741 1.483404 -0.450876 7 1 0 -3.615853 -0.797122 0.902976 8 1 0 1.018749 -0.483239 0.179361 9 1 0 -1.221594 -1.141612 1.004353 10 6 0 -3.477666 0.294388 1.031259 11 6 0 -3.062193 3.025478 -0.253376 12 1 0 -0.534738 3.353932 -0.986922 13 1 0 1.365593 1.774404 -0.813770 14 1 0 -2.786400 4.009073 0.183551 15 1 0 -3.511177 0.483575 2.124256 16 1 0 -3.301303 3.154852 -1.331613 17 8 0 -4.278541 2.723185 0.427775 18 16 0 -4.896950 1.158230 0.282684 19 8 0 -4.958552 0.779885 -1.129755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393548 0.000000 3 C 2.436075 1.408398 0.000000 4 C 2.808253 2.427287 1.405117 0.000000 5 C 2.416125 2.786041 2.428685 1.406143 0.000000 6 C 1.399937 2.418107 2.812352 2.434546 1.393689 7 H 4.014102 2.641984 2.154423 3.400126 4.548644 8 H 1.088792 2.155882 3.421546 3.897040 3.403424 9 H 2.150678 1.088788 2.164637 3.413712 3.874812 10 C 3.779274 2.486543 1.490687 2.540981 3.816522 11 C 4.310768 3.838351 2.567210 1.505107 2.478770 12 H 3.401854 3.875803 3.415603 2.163924 1.089779 13 H 2.161659 3.404891 3.900622 3.419856 2.156489 14 H 4.820477 4.516802 3.343833 2.177185 2.759340 15 H 4.219747 2.957490 2.136065 3.092636 4.317858 16 H 4.783431 4.418584 3.232140 2.160609 2.838468 17 O 5.131081 4.307542 2.902044 2.472566 3.735214 18 S 5.173072 4.050957 2.774082 3.073429 4.455988 19 O 5.322068 4.341743 3.230293 3.402276 4.593024 6 7 8 9 10 6 C 0.000000 7 H 4.797341 0.000000 8 H 2.161172 4.701242 0.000000 9 H 3.402806 2.421038 2.476531 0.000000 10 C 4.301804 1.107676 4.642002 2.674449 0.000000 11 C 3.778582 4.031868 5.399300 4.725920 3.046598 12 H 2.150849 5.504202 4.300862 4.964561 4.700499 13 H 1.088272 5.863000 2.490695 4.301425 5.389966 14 H 4.101051 4.930018 5.887278 5.445355 3.872382 15 H 4.773445 1.772757 5.023701 3.022847 1.109755 16 H 4.139354 4.550872 5.846503 5.314276 3.714368 17 O 4.901766 3.613522 6.197108 4.961252 2.627670 18 S 5.339329 2.418548 6.140081 4.395261 1.822349 19 O 5.429047 2.902032 6.247991 4.712900 2.664341 11 12 13 14 15 11 C 0.000000 12 H 2.652169 0.000000 13 H 4.635138 2.477125 0.000000 14 H 1.111048 2.620915 4.819485 0.000000 15 H 3.509415 5.174704 5.837903 4.089104 0.000000 16 H 1.111983 2.795055 4.894253 1.813985 4.372962 17 O 1.426482 4.051576 5.856437 1.984852 2.912516 18 S 2.672136 5.045979 6.387592 3.548458 2.401440 19 O 3.067068 5.120181 6.409658 4.107392 3.573693 16 17 18 19 16 H 0.000000 17 O 2.058343 0.000000 18 S 3.023003 1.688954 0.000000 19 O 2.903048 2.581614 1.463532 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950997 -0.860959 0.134252 2 6 0 -1.713090 -1.443298 -0.131164 3 6 0 -0.555888 -0.650548 -0.257716 4 6 0 -0.658654 0.742885 -0.108929 5 6 0 -1.912082 1.320234 0.160934 6 6 0 -3.052432 0.527765 0.279102 7 1 0 0.771352 -2.341891 -0.118683 8 1 0 -3.837884 -1.485053 0.231236 9 1 0 -1.639780 -2.524182 -0.239669 10 6 0 0.731238 -1.332843 -0.573831 11 6 0 0.515558 1.681288 -0.186205 12 1 0 -1.994228 2.400291 0.280709 13 1 0 -4.017589 0.986062 0.485911 14 1 0 0.337946 2.504766 -0.910612 15 1 0 0.812110 -1.485108 -1.670112 16 1 0 0.733996 2.111916 0.815469 17 8 0 1.720381 1.099203 -0.680603 18 16 0 2.197560 -0.390087 -0.042730 19 8 0 2.186018 -0.328273 1.419450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1378371 0.7402376 0.6189385 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2680733342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002027 -0.000960 -0.000187 Ang= 0.26 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) = -0.779993997942E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061275 0.000004888 -0.000056737 2 6 0.000043173 -0.000001948 0.000035866 3 6 -0.000322997 0.000100614 0.000020223 4 6 0.000040071 -0.000211312 0.000296026 5 6 0.000052681 -0.000013767 0.000042590 6 6 -0.000001964 -0.000060005 0.000000178 7 1 0.000040925 0.000031526 -0.000090434 8 1 -0.000004753 0.000007762 0.000017366 9 1 0.000013487 0.000001050 0.000017582 10 6 0.000417340 -0.000233809 -0.000023719 11 6 0.000214299 0.000272152 -0.000402029 12 1 -0.000004830 0.000007546 -0.000033144 13 1 -0.000007023 -0.000006616 -0.000021119 14 1 0.000015284 0.000065877 0.000045524 15 1 -0.000061533 -0.000007471 -0.000016513 16 1 -0.000051461 0.000065001 -0.000067779 17 8 -0.000376931 -0.000395525 0.000227358 18 16 0.000057818 0.000594761 0.000064798 19 8 -0.000002312 -0.000220725 -0.000056035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594761 RMS 0.000166350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381595 RMS 0.000082295 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.21D-05 DEPred=-9.82D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 9.90D-02 DXNew= 1.2400D+00 2.9697D-01 Trust test= 1.23D+00 RLast= 9.90D-02 DXMaxT set to 7.37D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00329 0.01348 0.01613 0.01772 Eigenvalues --- 0.01988 0.02088 0.02118 0.02121 0.02138 Eigenvalues --- 0.02580 0.04399 0.05771 0.06176 0.06764 Eigenvalues --- 0.07131 0.10237 0.11003 0.12006 0.12276 Eigenvalues --- 0.14426 0.15998 0.16001 0.16004 0.16027 Eigenvalues --- 0.19534 0.21761 0.22002 0.22578 0.22848 Eigenvalues --- 0.24270 0.24646 0.32068 0.32334 0.32727 Eigenvalues --- 0.32965 0.33205 0.34337 0.34874 0.34934 Eigenvalues --- 0.34999 0.35044 0.37841 0.41563 0.41635 Eigenvalues --- 0.44539 0.45842 0.46382 0.46774 0.63431 Eigenvalues --- 0.91242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.31200754D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54904 -0.72749 0.17915 0.03623 -0.03693 Iteration 1 RMS(Cart)= 0.01109113 RMS(Int)= 0.00007958 Iteration 2 RMS(Cart)= 0.00008929 RMS(Int)= 0.00003515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63342 -0.00007 -0.00007 0.00029 0.00022 2.63365 R2 2.64550 -0.00006 -0.00019 0.00024 0.00007 2.64557 R3 2.05752 -0.00001 -0.00003 0.00008 0.00004 2.05756 R4 2.66149 0.00002 -0.00019 0.00061 0.00041 2.66189 R5 2.05751 0.00000 -0.00005 0.00012 0.00007 2.05758 R6 2.65529 -0.00005 0.00009 0.00006 0.00012 2.65540 R7 2.81699 -0.00034 0.00054 -0.00026 0.00027 2.81727 R8 2.65723 0.00005 -0.00028 0.00040 0.00012 2.65734 R9 2.84424 0.00023 -0.00045 0.00047 0.00001 2.84425 R10 2.63369 0.00000 -0.00012 0.00037 0.00025 2.63394 R11 2.05938 0.00002 -0.00003 0.00013 0.00009 2.05948 R12 2.05654 0.00000 -0.00002 0.00007 0.00005 2.05659 R13 2.09320 -0.00003 0.00034 0.00013 0.00047 2.09368 R14 2.09713 -0.00002 -0.00018 0.00004 -0.00014 2.09699 R15 3.44374 0.00012 -0.00033 0.00034 0.00001 3.44375 R16 2.09958 0.00008 -0.00008 0.00006 -0.00002 2.09955 R17 2.10134 0.00008 -0.00004 0.00014 0.00010 2.10144 R18 2.69566 0.00038 -0.00036 0.00046 0.00011 2.69577 R19 3.19166 -0.00022 -0.00044 -0.00039 -0.00081 3.19085 R20 2.76567 0.00011 0.00040 0.00018 0.00057 2.76625 A1 2.09279 0.00000 0.00000 -0.00007 -0.00007 2.09272 A2 2.09557 -0.00001 -0.00004 0.00002 -0.00002 2.09555 A3 2.09482 0.00000 0.00004 0.00005 0.00009 2.09491 A4 2.10805 0.00001 0.00013 0.00017 0.00027 2.10832 A5 2.08707 -0.00002 -0.00012 -0.00018 -0.00029 2.08677 A6 2.08807 0.00000 0.00000 0.00002 0.00002 2.08809 A7 2.08126 0.00002 -0.00020 -0.00014 -0.00032 2.08094 A8 2.06107 -0.00014 -0.00110 -0.00082 -0.00183 2.05924 A9 2.14064 0.00012 0.00131 0.00096 0.00216 2.14281 A10 2.08598 -0.00005 0.00008 -0.00002 0.00008 2.08606 A11 2.16012 0.00008 -0.00057 0.00015 -0.00054 2.15958 A12 2.03676 -0.00002 0.00053 -0.00015 0.00047 2.03723 A13 2.10850 0.00002 0.00006 0.00015 0.00019 2.10869 A14 2.08888 -0.00001 0.00000 -0.00010 -0.00009 2.08879 A15 2.08581 -0.00001 -0.00006 -0.00005 -0.00010 2.08571 A16 2.08978 0.00000 -0.00006 -0.00009 -0.00014 2.08964 A17 2.09633 0.00000 0.00007 0.00006 0.00012 2.09645 A18 2.09707 0.00000 -0.00001 0.00003 0.00002 2.09709 A19 1.94023 0.00000 -0.00117 -0.00079 -0.00192 1.93830 A20 1.91262 0.00004 -0.00041 0.00046 0.00007 1.91269 A21 1.97814 -0.00006 0.00255 0.00090 0.00333 1.98146 A22 1.85281 0.00002 -0.00046 0.00029 -0.00018 1.85262 A23 1.89903 0.00004 -0.00088 -0.00050 -0.00132 1.89771 A24 1.87574 -0.00004 0.00023 -0.00039 -0.00014 1.87560 A25 1.95074 0.00005 0.00050 0.00022 0.00075 1.95149 A26 1.92672 0.00011 0.00013 0.00073 0.00088 1.92759 A27 2.00678 -0.00022 -0.00079 -0.00138 -0.00230 2.00448 A28 1.90890 -0.00003 -0.00063 0.00006 -0.00058 1.90832 A29 1.78389 0.00007 0.00006 -0.00036 -0.00025 1.78364 A30 1.88001 0.00003 0.00072 0.00070 0.00146 1.88147 A31 2.05731 0.00000 -0.00100 -0.00047 -0.00155 2.05576 A32 1.68985 0.00010 0.00139 0.00126 0.00254 1.69239 A33 1.88249 -0.00017 -0.00062 -0.00098 -0.00161 1.88088 A34 1.91543 0.00011 -0.00090 0.00053 -0.00033 1.91510 D1 -0.00096 0.00002 -0.00032 0.00078 0.00046 -0.00050 D2 3.13820 0.00001 0.00014 0.00008 0.00022 3.13842 D3 -3.14003 0.00001 -0.00024 0.00067 0.00043 -3.13961 D4 -0.00087 0.00000 0.00022 -0.00003 0.00019 -0.00068 D5 -0.00352 0.00001 0.00070 0.00047 0.00116 -0.00236 D6 3.14105 0.00001 0.00050 0.00041 0.00091 -3.14123 D7 3.13555 0.00002 0.00062 0.00058 0.00120 3.13675 D8 -0.00306 0.00002 0.00042 0.00052 0.00094 -0.00212 D9 0.00358 -0.00003 -0.00087 -0.00130 -0.00217 0.00141 D10 -3.11684 -0.00003 -0.00117 -0.00143 -0.00260 -3.11943 D11 -3.13558 -0.00001 -0.00133 -0.00060 -0.00193 -3.13752 D12 0.02719 -0.00002 -0.00163 -0.00073 -0.00236 0.02483 D13 -0.00172 0.00001 0.00168 0.00058 0.00225 0.00053 D14 3.11137 -0.00004 0.00311 -0.00041 0.00269 3.11405 D15 3.11768 0.00001 0.00196 0.00069 0.00265 3.12033 D16 -0.05242 -0.00004 0.00339 -0.00030 0.00308 -0.04933 D17 -0.57599 -0.00003 -0.01266 -0.00671 -0.01939 -0.59539 D18 1.46662 0.00002 -0.01418 -0.00654 -0.02072 1.44590 D19 -2.72148 -0.00004 -0.01250 -0.00612 -0.01864 -2.74012 D20 2.58755 -0.00004 -0.01295 -0.00683 -0.01980 2.56774 D21 -1.65302 0.00002 -0.01447 -0.00666 -0.02113 -1.67415 D22 0.44206 -0.00005 -0.01279 -0.00624 -0.01905 0.42301 D23 -0.00275 0.00001 -0.00132 0.00066 -0.00066 -0.00341 D24 3.13743 -0.00003 -0.00031 -0.00076 -0.00108 3.13635 D25 -3.11782 0.00006 -0.00264 0.00158 -0.00105 -3.11887 D26 0.02236 0.00002 -0.00163 0.00016 -0.00147 0.02089 D27 2.22783 -0.00002 0.00854 0.00533 0.01386 2.24169 D28 -1.92654 0.00004 0.00817 0.00607 0.01425 -1.91229 D29 0.20446 0.00000 0.00864 0.00656 0.01519 0.21965 D30 -0.94153 -0.00007 0.00993 0.00436 0.01428 -0.92725 D31 1.18729 -0.00001 0.00956 0.00510 0.01467 1.20196 D32 -2.96489 -0.00005 0.01003 0.00559 0.01561 -2.94928 D33 0.00540 -0.00002 0.00013 -0.00119 -0.00106 0.00433 D34 -3.13918 -0.00003 0.00033 -0.00113 -0.00081 -3.13999 D35 -3.13478 0.00002 -0.00088 0.00023 -0.00065 -3.13543 D36 0.00383 0.00002 -0.00068 0.00029 -0.00039 0.00344 D37 -0.83113 0.00000 0.01029 0.00586 0.01617 -0.81496 D38 1.14685 0.00012 0.00971 0.00669 0.01639 1.16324 D39 -2.99919 0.00001 0.01067 0.00662 0.01731 -2.98188 D40 -1.02121 0.00013 0.01009 0.00745 0.01754 -1.00367 D41 1.28482 -0.00002 0.01152 0.00674 0.01826 1.30308 D42 -3.02038 0.00010 0.01094 0.00756 0.01848 -3.00190 D43 -0.82077 0.00002 -0.00956 -0.00574 -0.01527 -0.83604 D44 -2.93773 0.00004 -0.00978 -0.00503 -0.01480 -2.95253 D45 1.33525 0.00003 -0.00939 -0.00521 -0.01460 1.32066 D46 1.06790 0.00002 0.00036 0.00015 0.00044 1.06834 D47 -0.88308 0.00013 0.00068 0.00053 0.00119 -0.88189 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.047511 0.001800 NO RMS Displacement 0.011089 0.001200 NO Predicted change in Energy=-3.239101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189112 0.217521 0.114626 2 6 0 -1.073210 -0.150842 0.576318 3 6 0 -2.162097 0.738132 0.485528 4 6 0 -1.964885 2.009147 -0.080295 5 6 0 -0.687787 2.370084 -0.545225 6 6 0 0.384211 1.484602 -0.447843 7 1 0 -3.618358 -0.798874 0.877834 8 1 0 1.022051 -0.479761 0.189003 9 1 0 -1.219374 -1.138782 1.010079 10 6 0 -3.477754 0.290202 1.024960 11 6 0 -3.061892 3.024131 -0.258484 12 1 0 -0.533078 3.353374 -0.988994 13 1 0 1.368396 1.775751 -0.809793 14 1 0 -2.782666 4.012493 0.165278 15 1 0 -3.507667 0.459930 2.121175 16 1 0 -3.310411 3.142341 -1.335930 17 8 0 -4.271158 2.728368 0.438089 18 16 0 -4.899399 1.167455 0.296718 19 8 0 -4.979248 0.793061 -1.116176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393667 0.000000 3 C 2.436553 1.408613 0.000000 4 C 2.808492 2.427298 1.405179 0.000000 5 C 2.416171 2.785942 2.428849 1.406206 0.000000 6 C 1.399974 2.418192 2.812842 2.434850 1.393823 7 H 4.014022 2.643603 2.153367 3.396611 4.544847 8 H 1.088816 2.155996 3.421985 3.897303 3.403564 9 H 2.150635 1.088825 2.164876 3.413819 3.874751 10 C 3.778875 2.485484 1.490833 2.542662 3.817761 11 C 4.311068 3.838255 2.566900 1.505114 2.479188 12 H 3.401928 3.875754 3.415758 2.163967 1.089828 13 H 2.161791 3.405070 3.901139 3.420147 2.156645 14 H 4.820357 4.519353 3.348000 2.177720 2.755147 15 H 4.213215 2.947237 2.136188 3.102695 4.325517 16 H 4.785954 4.416652 3.227469 2.161293 2.846007 17 O 5.128645 4.305326 2.900246 2.470809 3.733071 18 S 5.179621 4.056575 2.777191 3.076029 4.460141 19 O 5.343975 4.360347 3.241113 3.411495 4.607562 6 7 8 9 10 6 C 0.000000 7 H 4.795022 0.000000 8 H 2.161280 4.702097 0.000000 9 H 3.402817 2.426550 2.476381 0.000000 10 C 4.302384 1.107927 4.641111 2.672545 0.000000 11 C 3.779105 4.026940 5.399638 4.725883 3.048694 12 H 2.150947 5.499560 4.301049 4.964551 4.702143 13 H 1.088300 5.860417 2.490959 4.301510 5.390579 14 H 4.098202 4.935117 5.887000 5.449147 3.882995 15 H 4.774570 1.772776 5.013447 3.004446 1.109680 16 H 4.145725 4.530868 5.849382 5.310764 3.706279 17 O 4.899418 3.613995 6.194529 4.959376 2.630315 18 S 5.345230 2.417688 6.147234 4.401158 1.822356 19 O 5.448999 2.891775 6.272094 4.731768 2.663046 11 12 13 14 15 11 C 0.000000 12 H 2.652724 0.000000 13 H 4.635714 2.477219 0.000000 14 H 1.111036 2.612934 4.815090 0.000000 15 H 3.526559 5.185880 5.839344 4.119692 0.000000 16 H 1.112036 2.806863 4.902614 1.813644 4.380161 17 O 1.426540 4.049746 5.853995 1.984695 2.926005 18 S 2.670566 5.049361 6.393719 3.548532 2.401281 19 O 3.064239 5.132232 6.430563 4.102663 3.571690 16 17 18 19 16 H 0.000000 17 O 2.059503 0.000000 18 S 3.015062 1.688526 0.000000 19 O 2.890056 2.581190 1.463836 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955109 -0.860109 0.131349 2 6 0 -1.716432 -1.443432 -0.128884 3 6 0 -0.557664 -0.651782 -0.250289 4 6 0 -0.660456 0.741992 -0.104164 5 6 0 -1.914587 1.320337 0.160578 6 6 0 -3.056039 0.528754 0.275578 7 1 0 0.770667 -2.338331 -0.082724 8 1 0 -3.842855 -1.483575 0.224714 9 1 0 -1.643807 -2.524430 -0.237097 10 6 0 0.729514 -1.338245 -0.557735 11 6 0 0.514751 1.679296 -0.179769 12 1 0 -1.996420 2.400589 0.279255 13 1 0 -4.021505 0.987905 0.479175 14 1 0 0.334990 2.509862 -0.895484 15 1 0 0.806411 -1.512437 -1.650957 16 1 0 0.740657 2.100737 0.824213 17 8 0 1.713834 1.097450 -0.688366 18 16 0 2.199792 -0.388517 -0.050506 19 8 0 2.205081 -0.320563 1.411743 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1435532 0.7384993 0.6173037 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1951215791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001122 -0.000732 -0.000162 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780044423587E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185413 0.000043487 -0.000026148 2 6 0.000112297 0.000088105 -0.000054849 3 6 -0.000207453 0.000096997 -0.000001108 4 6 0.000066132 -0.000281475 0.000306539 5 6 0.000076958 -0.000102421 0.000033830 6 6 -0.000130002 -0.000024630 0.000026368 7 1 0.000023074 0.000031191 -0.000077746 8 1 -0.000021648 0.000021819 0.000011897 9 1 0.000002809 0.000020906 -0.000002690 10 6 0.000419601 -0.000189840 -0.000031069 11 6 0.000214493 0.000268852 -0.000390989 12 1 -0.000007331 -0.000011330 -0.000002148 13 1 -0.000029818 -0.000010390 -0.000001056 14 1 0.000044879 0.000046645 0.000051314 15 1 -0.000047912 0.000025575 -0.000002886 16 1 -0.000035458 0.000012130 -0.000027010 17 8 -0.000332965 -0.000293982 0.000166923 18 16 0.000025990 0.000388566 -0.000025376 19 8 0.000011766 -0.000130203 0.000046205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419601 RMS 0.000146851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339096 RMS 0.000078768 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.04D-06 DEPred=-3.24D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-02 DXNew= 1.2400D+00 2.3683D-01 Trust test= 1.56D+00 RLast= 7.89D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00260 0.01441 0.01612 0.01742 Eigenvalues --- 0.01973 0.02078 0.02118 0.02121 0.02136 Eigenvalues --- 0.02520 0.04366 0.05480 0.05980 0.06770 Eigenvalues --- 0.07158 0.10272 0.10962 0.11874 0.12139 Eigenvalues --- 0.14058 0.15992 0.16001 0.16004 0.16024 Eigenvalues --- 0.19538 0.21641 0.22001 0.22545 0.22884 Eigenvalues --- 0.24371 0.24691 0.31761 0.32290 0.32825 Eigenvalues --- 0.32882 0.33215 0.34346 0.34871 0.34932 Eigenvalues --- 0.35001 0.35036 0.37775 0.40193 0.41565 Eigenvalues --- 0.43820 0.45127 0.45856 0.46549 0.67068 Eigenvalues --- 0.91619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.11520478D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08191 -0.72305 -1.00590 0.52007 0.12697 Iteration 1 RMS(Cart)= 0.00905433 RMS(Int)= 0.00005129 Iteration 2 RMS(Cart)= 0.00006187 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 -0.00024 -0.00027 -0.00013 -0.00041 2.63324 R2 2.64557 -0.00015 -0.00032 0.00008 -0.00025 2.64532 R3 2.05756 -0.00003 -0.00005 0.00001 -0.00004 2.05752 R4 2.66189 -0.00011 -0.00005 0.00032 0.00028 2.66217 R5 2.05758 -0.00002 -0.00002 0.00003 0.00001 2.05759 R6 2.65540 -0.00017 -0.00035 -0.00006 -0.00041 2.65500 R7 2.81727 -0.00034 -0.00065 0.00006 -0.00059 2.81667 R8 2.65734 -0.00007 -0.00011 0.00009 -0.00002 2.65732 R9 2.84425 0.00015 0.00015 -0.00002 0.00013 2.84438 R10 2.63394 -0.00018 -0.00015 -0.00017 -0.00032 2.63362 R11 2.05948 -0.00001 0.00010 -0.00005 0.00004 2.05952 R12 2.05659 -0.00003 -0.00001 -0.00005 -0.00006 2.05653 R13 2.09368 -0.00002 0.00038 0.00003 0.00041 2.09409 R14 2.09699 0.00000 0.00000 -0.00013 -0.00012 2.09687 R15 3.44375 0.00010 0.00004 0.00072 0.00076 3.44452 R16 2.09955 0.00007 0.00023 -0.00008 0.00015 2.09970 R17 2.10144 0.00004 0.00009 -0.00018 -0.00008 2.10136 R18 2.69577 0.00033 0.00071 0.00027 0.00097 2.69674 R19 3.19085 -0.00015 -0.00078 -0.00087 -0.00165 3.18920 R20 2.76625 -0.00001 0.00052 -0.00015 0.00037 2.76662 A1 2.09272 0.00001 -0.00005 0.00001 -0.00004 2.09267 A2 2.09555 -0.00001 -0.00012 0.00007 -0.00005 2.09550 A3 2.09491 0.00000 0.00017 -0.00008 0.00009 2.09500 A4 2.10832 0.00001 0.00032 0.00001 0.00033 2.10865 A5 2.08677 0.00000 -0.00034 0.00008 -0.00027 2.08651 A6 2.08809 -0.00001 0.00002 -0.00009 -0.00006 2.08803 A7 2.08094 0.00000 -0.00029 -0.00012 -0.00041 2.08053 A8 2.05924 -0.00010 -0.00214 0.00018 -0.00198 2.05726 A9 2.14281 0.00010 0.00246 -0.00006 0.00242 2.14522 A10 2.08606 -0.00003 -0.00002 0.00007 0.00006 2.08612 A11 2.15958 0.00011 -0.00005 0.00037 0.00034 2.15992 A12 2.03723 -0.00008 0.00001 -0.00043 -0.00042 2.03681 A13 2.10869 0.00000 0.00024 -0.00001 0.00023 2.10892 A14 2.08879 0.00000 -0.00005 -0.00009 -0.00014 2.08865 A15 2.08571 0.00000 -0.00019 0.00010 -0.00009 2.08562 A16 2.08964 0.00000 -0.00020 0.00004 -0.00017 2.08947 A17 2.09645 0.00000 0.00026 -0.00009 0.00017 2.09662 A18 2.09709 0.00000 -0.00006 0.00005 0.00000 2.09709 A19 1.93830 0.00000 -0.00202 0.00019 -0.00183 1.93647 A20 1.91269 0.00003 0.00079 0.00011 0.00091 1.91361 A21 1.98146 -0.00005 0.00269 -0.00031 0.00238 1.98385 A22 1.85262 0.00003 0.00025 0.00025 0.00050 1.85312 A23 1.89771 0.00002 -0.00130 -0.00022 -0.00151 1.89620 A24 1.87560 -0.00003 -0.00054 0.00002 -0.00053 1.87508 A25 1.95149 0.00002 0.00054 -0.00035 0.00019 1.95168 A26 1.92759 0.00006 0.00138 -0.00006 0.00130 1.92890 A27 2.00448 -0.00020 -0.00267 0.00032 -0.00233 2.00215 A28 1.90832 0.00000 -0.00020 0.00035 0.00015 1.90847 A29 1.78364 0.00008 -0.00001 -0.00003 -0.00005 1.78359 A30 1.88147 0.00003 0.00091 -0.00020 0.00071 1.88218 A31 2.05576 -0.00002 -0.00069 0.00104 0.00039 2.05614 A32 1.69239 0.00007 0.00307 0.00044 0.00351 1.69590 A33 1.88088 -0.00014 -0.00197 -0.00064 -0.00260 1.87828 A34 1.91510 0.00008 0.00045 0.00068 0.00114 1.91624 D1 -0.00050 0.00001 0.00056 0.00004 0.00060 0.00010 D2 3.13842 0.00000 0.00019 0.00011 0.00030 3.13872 D3 -3.13961 0.00000 0.00012 0.00014 0.00026 -3.13935 D4 -0.00068 -0.00001 -0.00025 0.00021 -0.00004 -0.00072 D5 -0.00236 0.00000 0.00101 -0.00014 0.00087 -0.00149 D6 -3.14123 0.00000 0.00079 0.00010 0.00089 -3.14034 D7 3.13675 0.00001 0.00145 -0.00024 0.00121 3.13796 D8 -0.00212 0.00001 0.00123 0.00000 0.00123 -0.00089 D9 0.00141 -0.00001 -0.00221 0.00022 -0.00199 -0.00058 D10 -3.11943 -0.00002 -0.00362 0.00018 -0.00343 -3.12286 D11 -3.13752 0.00000 -0.00183 0.00014 -0.00169 -3.13920 D12 0.02483 -0.00001 -0.00324 0.00011 -0.00313 0.02170 D13 0.00053 0.00000 0.00227 -0.00037 0.00190 0.00243 D14 3.11405 -0.00005 0.00065 0.00024 0.00089 3.11495 D15 3.12033 0.00001 0.00369 -0.00033 0.00336 3.12369 D16 -0.04933 -0.00004 0.00207 0.00028 0.00235 -0.04698 D17 -0.59539 -0.00003 -0.01724 0.00052 -0.01672 -0.61211 D18 1.44590 0.00003 -0.01764 0.00100 -0.01665 1.42926 D19 -2.74012 -0.00002 -0.01598 0.00090 -0.01508 -2.75521 D20 2.56774 -0.00003 -0.01867 0.00049 -0.01818 2.54956 D21 -1.67415 0.00002 -0.01906 0.00097 -0.01811 -1.69226 D22 0.42301 -0.00003 -0.01740 0.00086 -0.01654 0.40646 D23 -0.00341 0.00001 -0.00073 0.00027 -0.00046 -0.00387 D24 3.13635 -0.00002 -0.00132 0.00042 -0.00090 3.13544 D25 -3.11887 0.00005 0.00076 -0.00031 0.00047 -3.11840 D26 0.02089 0.00003 0.00017 -0.00016 0.00002 0.02091 D27 2.24169 -0.00001 0.01211 -0.00272 0.00939 2.25108 D28 -1.91229 0.00005 0.01319 -0.00257 0.01063 -1.90166 D29 0.21965 0.00001 0.01352 -0.00265 0.01088 0.23053 D30 -0.92725 -0.00005 0.01053 -0.00212 0.00842 -0.91883 D31 1.20196 0.00001 0.01162 -0.00196 0.00966 1.21162 D32 -2.94928 -0.00004 0.01195 -0.00205 0.00990 -2.93938 D33 0.00433 -0.00001 -0.00092 -0.00002 -0.00094 0.00339 D34 -3.13999 -0.00001 -0.00070 -0.00025 -0.00096 -3.14095 D35 -3.13543 0.00002 -0.00034 -0.00017 -0.00050 -3.13593 D36 0.00344 0.00001 -0.00012 -0.00040 -0.00051 0.00292 D37 -0.81496 0.00000 0.01594 -0.00018 0.01575 -0.79921 D38 1.16324 0.00007 0.01713 0.00056 0.01769 1.18093 D39 -2.98188 0.00001 0.01764 -0.00004 0.01760 -2.96428 D40 -1.00367 0.00009 0.01884 0.00070 0.01954 -0.98413 D41 1.30308 -0.00002 0.01828 -0.00023 0.01805 1.32113 D42 -3.00190 0.00006 0.01948 0.00052 0.01998 -2.98191 D43 -0.83604 0.00004 -0.01208 0.00324 -0.00883 -0.84487 D44 -2.95253 0.00006 -0.01131 0.00352 -0.00779 -2.96032 D45 1.32066 0.00001 -0.01144 0.00322 -0.00821 1.31245 D46 1.06834 -0.00001 -0.00146 -0.00179 -0.00324 1.06510 D47 -0.88189 0.00009 -0.00075 -0.00148 -0.00223 -0.88412 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.042291 0.001800 NO RMS Displacement 0.009055 0.001200 NO Predicted change in Energy=-1.988502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190688 0.219452 0.119033 2 6 0 -1.071906 -0.148705 0.579491 3 6 0 -2.161740 0.738940 0.484858 4 6 0 -1.963988 2.009369 -0.081557 5 6 0 -0.686397 2.370163 -0.545212 6 6 0 0.385795 1.485437 -0.445573 7 1 0 -3.619637 -0.799907 0.855455 8 1 0 1.023954 -0.477085 0.196335 9 1 0 -1.217784 -1.135842 1.015190 10 6 0 -3.477307 0.286669 1.020002 11 6 0 -3.060834 3.024018 -0.263171 12 1 0 -0.531636 3.352896 -0.990253 13 1 0 1.370048 1.776354 -0.807431 14 1 0 -2.779141 4.015527 0.151722 15 1 0 -3.505399 0.439223 2.118722 16 1 0 -3.315517 3.134137 -1.339989 17 8 0 -4.265926 2.732913 0.443582 18 16 0 -4.901064 1.175167 0.308708 19 8 0 -4.997422 0.799606 -1.103047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393451 0.000000 3 C 2.436722 1.408761 0.000000 4 C 2.808321 2.426949 1.404964 0.000000 5 C 2.415793 2.785367 2.428697 1.406195 0.000000 6 C 1.399844 2.417864 2.812986 2.434849 1.393651 7 H 4.012479 2.644079 2.151942 3.392816 4.540386 8 H 1.088793 2.155753 3.422076 3.897111 3.403235 9 H 2.150282 1.088831 2.164974 3.413507 3.874183 10 C 3.777625 2.483859 1.490518 2.543869 3.818380 11 C 4.310924 3.838240 2.567002 1.505180 2.478916 12 H 3.401579 3.875203 3.415547 2.163891 1.089852 13 H 2.161751 3.404783 3.901252 3.420085 2.156463 14 H 4.819869 4.520892 3.350849 2.177972 2.751820 15 H 4.208101 2.938840 2.136530 3.111678 4.332649 16 H 4.787233 4.415342 3.224629 2.162263 2.850894 17 O 5.126814 4.303947 2.899178 2.469454 3.731263 18 S 5.184140 4.060593 2.779428 3.078087 4.463251 19 O 5.361580 4.374917 3.250571 3.421796 4.621987 6 7 8 9 10 6 C 0.000000 7 H 4.791550 0.000000 8 H 2.161199 4.701233 0.000000 9 H 3.402410 2.430487 2.475858 0.000000 10 C 4.302152 1.108143 4.639299 2.670020 0.000000 11 C 3.778856 4.023181 5.399478 4.726043 3.051732 12 H 2.150758 5.494375 4.300767 4.964007 4.703175 13 H 1.088269 5.856558 2.491046 4.301128 5.390318 14 H 4.095722 4.938631 5.886347 5.451606 3.891752 15 H 4.776145 1.773228 5.005021 2.988612 1.109616 16 H 4.149445 4.515436 5.850830 5.308490 3.701865 17 O 4.897478 3.614989 6.192580 4.958344 2.634064 18 S 5.349400 2.417004 6.152106 4.405274 1.822760 19 O 5.466411 2.879663 6.290890 4.745371 2.661051 11 12 13 14 15 11 C 0.000000 12 H 2.652103 0.000000 13 H 4.635256 2.476956 0.000000 14 H 1.111115 2.606620 4.811407 0.000000 15 H 3.542911 5.196006 5.841256 4.145659 0.000000 16 H 1.111992 2.814279 4.907312 1.813767 4.388769 17 O 1.427055 4.047861 5.851857 1.985147 2.940325 18 S 2.670532 5.051901 6.397971 3.548922 2.401176 19 O 3.066557 5.145411 6.448728 4.103336 3.568726 16 17 18 19 16 H 0.000000 17 O 2.060432 0.000000 18 S 3.011598 1.687651 0.000000 19 O 2.887036 2.581633 1.464030 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957684 -0.860188 0.129100 2 6 0 -1.718568 -1.443454 -0.127995 3 6 0 -0.558922 -0.652237 -0.245482 4 6 0 -0.662348 0.741436 -0.100899 5 6 0 -1.917135 1.319794 0.160629 6 6 0 -3.058807 0.528516 0.273449 7 1 0 0.769942 -2.333859 -0.052807 8 1 0 -3.845732 -1.483605 0.219612 9 1 0 -1.646084 -2.524431 -0.236569 10 6 0 0.727881 -1.342075 -0.545327 11 6 0 0.512704 1.679275 -0.173557 12 1 0 -1.999132 2.400098 0.278932 13 1 0 -4.024505 0.987811 0.475451 14 1 0 0.331194 2.514621 -0.883365 15 1 0 0.802507 -1.534902 -1.635509 16 1 0 0.743197 2.093927 0.832158 17 8 0 1.708755 1.098173 -0.691506 18 16 0 2.201374 -0.386326 -0.057666 19 8 0 2.221732 -0.318779 1.404663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476373 0.7371838 0.6159062 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1304054300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000391 -0.000623 -0.000227 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079579359E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071198 -0.000058612 0.000046498 2 6 0.000090238 0.000005661 -0.000024541 3 6 -0.000054797 0.000053569 -0.000031948 4 6 -0.000063591 -0.000147361 0.000114570 5 6 0.000090930 0.000016136 -0.000026494 6 6 -0.000030156 0.000073967 -0.000034615 7 1 -0.000017018 0.000014228 -0.000022353 8 1 0.000004447 0.000003404 -0.000005645 9 1 -0.000017551 0.000002251 -0.000005540 10 6 0.000094427 -0.000028351 0.000035956 11 6 -0.000002958 0.000079511 -0.000094611 12 1 -0.000005029 0.000001544 0.000008875 13 1 0.000002208 -0.000006597 0.000007716 14 1 0.000004635 -0.000009785 0.000017909 15 1 0.000005110 0.000016372 -0.000012383 16 1 -0.000000950 -0.000031465 0.000021981 17 8 -0.000058176 -0.000106710 0.000009503 18 16 0.000016599 0.000122342 -0.000081716 19 8 0.000012830 -0.000000101 0.000076839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147361 RMS 0.000052172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112027 RMS 0.000023600 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -3.52D-06 DEPred=-1.99D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-02 DXNew= 1.2400D+00 2.0374D-01 Trust test= 1.77D+00 RLast= 6.79D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00304 0.01386 0.01612 0.01721 Eigenvalues --- 0.01971 0.02081 0.02117 0.02121 0.02131 Eigenvalues --- 0.02469 0.04297 0.05209 0.05972 0.06740 Eigenvalues --- 0.07126 0.10220 0.10953 0.11658 0.12054 Eigenvalues --- 0.13707 0.16000 0.16002 0.16013 0.16026 Eigenvalues --- 0.19558 0.21334 0.22001 0.22544 0.22779 Eigenvalues --- 0.23942 0.24716 0.31247 0.32289 0.32753 Eigenvalues --- 0.32829 0.33221 0.34346 0.34869 0.34930 Eigenvalues --- 0.34998 0.35038 0.37196 0.38353 0.41674 Eigenvalues --- 0.43083 0.45302 0.45871 0.46722 0.60292 Eigenvalues --- 0.91823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.01628476D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08978 0.03188 -0.22166 0.13360 -0.03360 Iteration 1 RMS(Cart)= 0.00230980 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 -0.00006 0.00000 -0.00015 -0.00015 2.63309 R2 2.64532 0.00005 0.00002 0.00010 0.00012 2.64545 R3 2.05752 0.00000 0.00001 0.00000 0.00000 2.05753 R4 2.66217 0.00002 0.00011 0.00002 0.00012 2.66229 R5 2.05759 0.00000 0.00002 -0.00001 0.00000 2.05759 R6 2.65500 -0.00009 -0.00004 -0.00019 -0.00024 2.65476 R7 2.81667 -0.00006 -0.00011 -0.00001 -0.00012 2.81655 R8 2.65732 0.00006 0.00006 0.00010 0.00016 2.65749 R9 2.84438 0.00003 0.00010 0.00001 0.00011 2.84449 R10 2.63362 -0.00005 0.00002 -0.00014 -0.00012 2.63350 R11 2.05952 0.00000 0.00002 -0.00002 0.00000 2.05952 R12 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.09409 -0.00001 0.00004 0.00001 0.00005 2.09414 R14 2.09687 -0.00001 0.00001 -0.00005 -0.00003 2.09684 R15 3.44452 0.00003 0.00011 0.00009 0.00020 3.44472 R16 2.09970 0.00000 0.00002 -0.00004 -0.00001 2.09969 R17 2.10136 -0.00002 0.00001 -0.00010 -0.00009 2.10127 R18 2.69674 0.00001 0.00015 -0.00004 0.00011 2.69686 R19 3.18920 -0.00011 -0.00012 -0.00015 -0.00028 3.18892 R20 2.76662 -0.00007 0.00004 -0.00003 0.00000 2.76662 A1 2.09267 0.00000 -0.00001 0.00003 0.00002 2.09269 A2 2.09550 0.00001 0.00000 0.00004 0.00004 2.09554 A3 2.09500 -0.00001 0.00001 -0.00007 -0.00006 2.09495 A4 2.10865 0.00000 0.00004 0.00001 0.00005 2.10870 A5 2.08651 0.00002 -0.00004 0.00011 0.00007 2.08658 A6 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08790 A7 2.08053 0.00000 -0.00004 -0.00004 -0.00009 2.08045 A8 2.05726 0.00001 -0.00022 -0.00003 -0.00025 2.05701 A9 2.14522 -0.00001 0.00027 0.00006 0.00033 2.14555 A10 2.08612 0.00001 0.00001 0.00010 0.00010 2.08622 A11 2.15992 0.00003 0.00006 -0.00002 0.00003 2.15995 A12 2.03681 -0.00004 -0.00008 -0.00008 -0.00015 2.03666 A13 2.10892 -0.00002 0.00003 -0.00007 -0.00004 2.10888 A14 2.08865 0.00000 -0.00002 -0.00001 -0.00003 2.08862 A15 2.08562 0.00001 -0.00001 0.00008 0.00008 2.08569 A16 2.08947 -0.00001 -0.00002 -0.00001 -0.00004 2.08943 A17 2.09662 -0.00001 0.00002 -0.00006 -0.00004 2.09658 A18 2.09709 0.00001 0.00000 0.00007 0.00008 2.09717 A19 1.93647 0.00001 -0.00021 0.00001 -0.00020 1.93627 A20 1.91361 0.00000 0.00014 -0.00017 -0.00003 1.91357 A21 1.98385 0.00000 0.00022 0.00027 0.00050 1.98434 A22 1.85312 0.00001 0.00010 0.00015 0.00025 1.85337 A23 1.89620 -0.00002 -0.00015 -0.00030 -0.00045 1.89575 A24 1.87508 0.00000 -0.00011 0.00004 -0.00008 1.87500 A25 1.95168 0.00000 0.00004 0.00012 0.00016 1.95184 A26 1.92890 -0.00001 0.00018 -0.00018 0.00000 1.92890 A27 2.00215 -0.00002 -0.00039 -0.00032 -0.00071 2.00144 A28 1.90847 0.00002 0.00006 0.00023 0.00029 1.90876 A29 1.78359 0.00000 -0.00005 0.00003 -0.00002 1.78357 A30 1.88218 0.00000 0.00016 0.00016 0.00032 1.88250 A31 2.05614 -0.00001 -0.00009 -0.00047 -0.00056 2.05559 A32 1.69590 0.00002 0.00038 0.00015 0.00053 1.69643 A33 1.87828 -0.00003 -0.00031 -0.00018 -0.00048 1.87780 A34 1.91624 0.00002 0.00015 -0.00019 -0.00003 1.91621 D1 0.00010 0.00000 0.00017 -0.00003 0.00014 0.00024 D2 3.13872 0.00000 0.00003 0.00006 0.00009 3.13881 D3 -3.13935 0.00000 0.00012 -0.00003 0.00010 -3.13925 D4 -0.00072 0.00000 -0.00001 0.00006 0.00005 -0.00067 D5 -0.00149 0.00000 0.00008 -0.00016 -0.00008 -0.00156 D6 -3.14034 0.00000 0.00008 -0.00022 -0.00014 -3.14048 D7 3.13796 0.00000 0.00013 -0.00017 -0.00003 3.13793 D8 -0.00089 0.00000 0.00013 -0.00022 -0.00009 -0.00099 D9 -0.00058 0.00001 -0.00027 0.00025 -0.00002 -0.00060 D10 -3.12286 0.00001 -0.00037 0.00053 0.00017 -3.12270 D11 -3.13920 0.00001 -0.00013 0.00016 0.00003 -3.13918 D12 0.02170 0.00001 -0.00023 0.00045 0.00022 0.02192 D13 0.00243 -0.00001 0.00012 -0.00027 -0.00016 0.00227 D14 3.11495 -0.00002 -0.00022 -0.00063 -0.00085 3.11410 D15 3.12369 -0.00001 0.00021 -0.00058 -0.00036 3.12332 D16 -0.04698 -0.00002 -0.00012 -0.00093 -0.00105 -0.04803 D17 -0.61211 -0.00002 -0.00184 -0.00167 -0.00351 -0.61562 D18 1.42926 0.00000 -0.00175 -0.00159 -0.00334 1.42592 D19 -2.75521 0.00000 -0.00164 -0.00148 -0.00312 -2.75833 D20 2.54956 -0.00002 -0.00193 -0.00137 -0.00331 2.54625 D21 -1.69226 0.00001 -0.00185 -0.00129 -0.00314 -1.69539 D22 0.40646 0.00000 -0.00174 -0.00118 -0.00292 0.40354 D23 -0.00387 0.00001 0.00014 0.00008 0.00022 -0.00365 D24 3.13544 0.00000 -0.00013 0.00039 0.00027 3.13571 D25 -3.11840 0.00001 0.00045 0.00041 0.00086 -3.11754 D26 0.02091 0.00001 0.00018 0.00072 0.00091 0.02182 D27 2.25108 0.00000 0.00148 0.00271 0.00419 2.25527 D28 -1.90166 0.00002 0.00171 0.00296 0.00468 -1.89698 D29 0.23053 0.00001 0.00178 0.00280 0.00458 0.23511 D30 -0.91883 -0.00001 0.00115 0.00237 0.00352 -0.91531 D31 1.21162 0.00001 0.00139 0.00262 0.00401 1.21563 D32 -2.93938 0.00000 0.00145 0.00246 0.00391 -2.93547 D33 0.00339 0.00000 -0.00024 0.00013 -0.00010 0.00329 D34 -3.14095 0.00000 -0.00024 0.00019 -0.00004 -3.14099 D35 -3.13593 0.00000 0.00003 -0.00017 -0.00015 -3.13607 D36 0.00292 0.00000 0.00003 -0.00011 -0.00009 0.00284 D37 -0.79921 -0.00001 0.00172 0.00126 0.00297 -0.79624 D38 1.18093 0.00001 0.00195 0.00107 0.00302 1.18395 D39 -2.96428 -0.00001 0.00194 0.00128 0.00323 -2.96105 D40 -0.98413 0.00001 0.00218 0.00109 0.00327 -0.98086 D41 1.32113 -0.00002 0.00196 0.00124 0.00320 1.32432 D42 -2.98191 0.00000 0.00219 0.00105 0.00324 -2.97867 D43 -0.84487 0.00001 -0.00144 -0.00236 -0.00380 -0.84868 D44 -2.96032 0.00002 -0.00125 -0.00236 -0.00361 -2.96392 D45 1.31245 -0.00001 -0.00135 -0.00270 -0.00405 1.30840 D46 1.06510 -0.00001 -0.00013 0.00041 0.00028 1.06538 D47 -0.88412 0.00001 0.00000 0.00058 0.00058 -0.88353 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.009615 0.001800 NO RMS Displacement 0.002310 0.001200 NO Predicted change in Energy=-1.778455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191025 0.219747 0.119712 2 6 0 -1.071674 -0.148616 0.579475 3 6 0 -2.161676 0.738881 0.484424 4 6 0 -1.963780 2.009287 -0.081684 5 6 0 -0.685914 2.370495 -0.544520 6 6 0 0.386305 1.485939 -0.444532 7 1 0 -3.620362 -0.799883 0.851199 8 1 0 1.024357 -0.476687 0.197250 9 1 0 -1.217719 -1.135824 1.014961 10 6 0 -3.477157 0.286083 1.019154 11 6 0 -3.060855 3.023513 -0.264743 12 1 0 -0.531110 3.353422 -0.989113 13 1 0 1.370743 1.777028 -0.805733 14 1 0 -2.778609 4.016322 0.146634 15 1 0 -3.504287 0.435378 2.118328 16 1 0 -3.317501 3.129987 -1.341410 17 8 0 -4.264351 2.734077 0.445525 18 16 0 -4.901388 1.177167 0.311781 19 8 0 -5.001261 0.802016 -1.099841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.436742 1.408825 0.000000 4 C 2.808237 2.426835 1.404839 0.000000 5 C 2.415770 2.785337 2.428737 1.406282 0.000000 6 C 1.399909 2.417863 2.813052 2.434841 1.393590 7 H 4.012654 2.644578 2.151763 3.392046 4.539859 8 H 1.088796 2.155707 3.422116 3.897029 3.403190 9 H 2.150256 1.088832 2.164957 3.413350 3.874154 10 C 3.777427 2.483672 1.490454 2.543931 3.818493 11 C 4.310873 3.838222 2.566967 1.505237 2.478921 12 H 3.401601 3.875171 3.415536 2.163948 1.089850 13 H 2.161783 3.404748 3.901312 3.420122 2.156450 14 H 4.820106 4.521912 3.352063 2.178133 2.750602 15 H 4.206696 2.937128 2.136436 3.112941 4.333435 16 H 4.786870 4.413930 3.222886 2.162276 2.852562 17 O 5.126244 4.303609 2.898890 2.468987 3.730629 18 S 5.185191 4.061535 2.779914 3.078437 4.464023 19 O 5.365275 4.377837 3.252249 3.423512 4.625011 6 7 8 9 10 6 C 0.000000 7 H 4.791376 0.000000 8 H 2.161225 4.701651 0.000000 9 H 3.402447 2.431537 2.475887 0.000000 10 C 4.302135 1.108170 4.639070 2.669625 0.000000 11 C 3.778805 4.022031 5.399425 4.725979 3.052085 12 H 2.150747 5.493649 4.300776 4.963978 4.703286 13 H 1.088264 5.856366 2.491022 4.301135 5.390294 14 H 4.094996 4.939716 5.886615 5.452978 3.894090 15 H 4.775838 1.773404 5.003101 2.985714 1.109598 16 H 4.150357 4.510337 5.850411 5.306478 3.699398 17 O 4.896800 3.614992 6.192017 4.958060 2.634654 18 S 5.350424 2.416759 6.153276 4.406110 1.822866 19 O 5.470196 2.877415 6.294887 4.747926 2.660680 11 12 13 14 15 11 C 0.000000 12 H 2.652011 0.000000 13 H 4.635241 2.477033 0.000000 14 H 1.111108 2.603960 4.810256 0.000000 15 H 3.545998 5.197206 5.840897 4.151787 0.000000 16 H 1.111943 2.817447 4.908877 1.813909 4.389259 17 O 1.427114 4.047081 5.851143 1.985174 2.942785 18 S 2.670007 5.052499 6.399086 3.548839 2.401198 19 O 3.065553 5.148222 6.452874 4.101907 3.568188 16 17 18 19 16 H 0.000000 17 O 2.060681 0.000000 18 S 3.009194 1.687505 0.000000 19 O 2.883202 2.581483 1.464033 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958286 -0.860116 0.128786 2 6 0 -1.719081 -1.443549 -0.127063 3 6 0 -0.559195 -0.652486 -0.243991 4 6 0 -0.662680 0.741130 -0.100123 5 6 0 -1.917706 1.319830 0.159966 6 6 0 -3.059478 0.528736 0.272300 7 1 0 0.770151 -2.332976 -0.046811 8 1 0 -3.846462 -1.483404 0.218961 9 1 0 -1.646503 -2.524576 -0.235081 10 6 0 0.727491 -1.342883 -0.542730 11 6 0 0.512617 1.678874 -0.171196 12 1 0 -1.999659 2.400224 0.277455 13 1 0 -4.025344 0.988144 0.473211 14 1 0 0.330833 2.516385 -0.878367 15 1 0 0.801183 -1.539184 -1.632336 16 1 0 0.744499 2.090140 0.835536 17 8 0 1.707430 1.098155 -0.692580 18 16 0 2.201744 -0.385899 -0.059405 19 8 0 2.225233 -0.317854 1.402857 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489135 0.7369171 0.6156203 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1234462394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 -0.000136 -0.000037 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) = -0.780081850455E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038281 -0.000039624 0.000031535 2 6 0.000068469 -0.000009937 -0.000011801 3 6 -0.000018456 0.000033627 -0.000013634 4 6 -0.000032338 -0.000047311 0.000015474 5 6 0.000058524 0.000005003 -0.000008851 6 6 -0.000022252 0.000053903 -0.000020296 7 1 -0.000010289 0.000005404 -0.000005296 8 1 0.000005158 0.000003428 -0.000005923 9 1 -0.000011398 -0.000001193 -0.000004113 10 6 0.000017083 -0.000014733 0.000025815 11 6 0.000007425 0.000038233 -0.000005601 12 1 -0.000006119 -0.000002152 0.000005372 13 1 0.000002965 -0.000006449 0.000006176 14 1 0.000000413 -0.000014280 0.000001517 15 1 0.000005430 0.000006221 -0.000007638 16 1 -0.000000152 -0.000014730 0.000008541 17 8 -0.000032793 -0.000057360 -0.000020580 18 16 0.000002403 0.000052500 -0.000026510 19 8 0.000004208 0.000009450 0.000035814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068469 RMS 0.000024784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059057 RMS 0.000011714 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.27D-07 DEPred=-1.78D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.67D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00276 0.01119 0.01612 0.01783 Eigenvalues --- 0.01984 0.02079 0.02118 0.02122 0.02134 Eigenvalues --- 0.02489 0.04345 0.05204 0.06001 0.06565 Eigenvalues --- 0.07001 0.10120 0.10945 0.11465 0.12016 Eigenvalues --- 0.12710 0.15896 0.16001 0.16003 0.16035 Eigenvalues --- 0.19650 0.21349 0.22000 0.22198 0.22673 Eigenvalues --- 0.23303 0.24603 0.29423 0.32248 0.32696 Eigenvalues --- 0.32837 0.33218 0.34179 0.34875 0.34932 Eigenvalues --- 0.34997 0.35049 0.37304 0.38233 0.41623 Eigenvalues --- 0.43015 0.43959 0.45863 0.46254 0.59899 Eigenvalues --- 0.90856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.96674479D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37584 -0.31748 -0.18346 0.13980 -0.01470 Iteration 1 RMS(Cart)= 0.00038866 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00003 -0.00011 -0.00003 -0.00013 2.63296 R2 2.64545 0.00004 0.00002 0.00010 0.00012 2.64557 R3 2.05753 0.00000 -0.00001 0.00001 0.00001 2.05753 R4 2.66229 0.00003 0.00001 0.00011 0.00012 2.66242 R5 2.05759 0.00000 -0.00001 0.00001 0.00000 2.05760 R6 2.65476 -0.00002 -0.00012 -0.00001 -0.00013 2.65463 R7 2.81655 0.00001 -0.00009 0.00002 -0.00007 2.81648 R8 2.65749 0.00003 0.00004 0.00011 0.00015 2.65763 R9 2.84449 0.00001 0.00003 0.00003 0.00006 2.84455 R10 2.63350 -0.00003 -0.00009 -0.00002 -0.00011 2.63339 R11 2.05952 -0.00001 -0.00001 -0.00001 -0.00002 2.05950 R12 2.05652 0.00000 -0.00001 0.00001 -0.00001 2.05652 R13 2.09414 0.00000 -0.00001 -0.00001 -0.00002 2.09412 R14 2.09684 -0.00001 -0.00001 -0.00004 -0.00005 2.09679 R15 3.44472 0.00002 0.00011 0.00009 0.00020 3.44492 R16 2.09969 -0.00001 0.00000 -0.00004 -0.00004 2.09965 R17 2.10127 -0.00001 -0.00005 0.00000 -0.00006 2.10121 R18 2.69686 0.00000 0.00007 0.00002 0.00009 2.69695 R19 3.18892 -0.00006 -0.00013 -0.00024 -0.00037 3.18855 R20 2.76662 -0.00004 -0.00004 -0.00003 -0.00007 2.76655 A1 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A2 2.09554 0.00001 0.00002 0.00006 0.00007 2.09562 A3 2.09495 -0.00001 -0.00003 -0.00006 -0.00009 2.09486 A4 2.10870 0.00000 0.00001 0.00000 0.00000 2.10870 A5 2.08658 0.00001 0.00005 0.00007 0.00011 2.08669 A6 2.08790 -0.00001 -0.00005 -0.00006 -0.00011 2.08779 A7 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A8 2.05701 0.00001 -0.00001 0.00002 0.00000 2.05701 A9 2.14555 -0.00001 0.00003 -0.00003 0.00001 2.14557 A10 2.08622 0.00001 0.00004 0.00000 0.00003 2.08625 A11 2.15995 0.00000 0.00008 0.00004 0.00013 2.16008 A12 2.03666 -0.00001 -0.00012 -0.00003 -0.00016 2.03649 A13 2.10888 -0.00001 -0.00003 -0.00001 -0.00003 2.10884 A14 2.08862 0.00000 -0.00001 -0.00004 -0.00005 2.08857 A15 2.08569 0.00001 0.00004 0.00005 0.00008 2.08577 A16 2.08943 0.00000 -0.00001 0.00001 0.00000 2.08944 A17 2.09658 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A18 2.09717 0.00001 0.00003 0.00006 0.00009 2.09725 A19 1.93627 0.00001 0.00003 0.00004 0.00007 1.93634 A20 1.91357 -0.00001 0.00002 -0.00003 -0.00001 1.91356 A21 1.98434 0.00000 -0.00002 0.00000 -0.00001 1.98434 A22 1.85337 0.00000 0.00013 0.00004 0.00017 1.85354 A23 1.89575 -0.00001 -0.00012 -0.00009 -0.00022 1.89553 A24 1.87500 0.00000 -0.00003 0.00004 0.00001 1.87501 A25 1.95184 0.00000 0.00000 -0.00004 -0.00005 1.95179 A26 1.92890 -0.00001 -0.00003 -0.00002 -0.00005 1.92885 A27 2.00144 0.00000 -0.00014 0.00016 0.00003 2.00146 A28 1.90876 0.00001 0.00017 0.00007 0.00023 1.90899 A29 1.78357 0.00000 0.00002 -0.00004 -0.00002 1.78355 A30 1.88250 0.00000 0.00000 -0.00012 -0.00012 1.88238 A31 2.05559 0.00001 -0.00001 0.00032 0.00031 2.05590 A32 1.69643 0.00000 0.00011 0.00015 0.00027 1.69670 A33 1.87780 -0.00001 -0.00015 -0.00005 -0.00020 1.87760 A34 1.91621 0.00000 0.00009 0.00008 0.00016 1.91637 D1 0.00024 0.00000 0.00002 0.00003 0.00005 0.00029 D2 3.13881 0.00000 0.00003 -0.00004 -0.00001 3.13880 D3 -3.13925 0.00000 -0.00001 0.00005 0.00004 -3.13921 D4 -0.00067 0.00000 0.00000 -0.00002 -0.00002 -0.00069 D5 -0.00156 0.00000 -0.00010 -0.00006 -0.00016 -0.00172 D6 -3.14048 0.00000 -0.00009 -0.00007 -0.00017 -3.14064 D7 3.13793 0.00000 -0.00007 -0.00008 -0.00015 3.13777 D8 -0.00099 0.00000 -0.00006 -0.00009 -0.00016 -0.00114 D9 -0.00060 0.00001 0.00011 0.00011 0.00022 -0.00038 D10 -3.12270 0.00001 0.00014 0.00023 0.00037 -3.12233 D11 -3.13918 0.00000 0.00010 0.00018 0.00029 -3.13889 D12 0.02192 0.00001 0.00013 0.00030 0.00043 0.02235 D13 0.00227 -0.00001 -0.00017 -0.00022 -0.00038 0.00189 D14 3.11410 -0.00001 -0.00047 0.00003 -0.00044 3.11366 D15 3.12332 -0.00001 -0.00020 -0.00034 -0.00054 3.12279 D16 -0.04803 -0.00001 -0.00050 -0.00009 -0.00059 -0.04862 D17 -0.61562 -0.00001 -0.00025 0.00007 -0.00018 -0.61579 D18 1.42592 0.00000 -0.00006 0.00012 0.00006 1.42598 D19 -2.75833 0.00000 -0.00010 0.00016 0.00006 -2.75827 D20 2.54625 0.00000 -0.00021 0.00018 -0.00002 2.54623 D21 -1.69539 0.00000 -0.00003 0.00024 0.00021 -1.69518 D22 0.40354 0.00000 -0.00006 0.00027 0.00021 0.40376 D23 -0.00365 0.00000 0.00009 0.00019 0.00028 -0.00337 D24 3.13571 0.00000 0.00017 0.00007 0.00023 3.13594 D25 -3.11754 0.00000 0.00037 -0.00004 0.00032 -3.11722 D26 0.02182 0.00000 0.00044 -0.00017 0.00027 0.02209 D27 2.25527 0.00000 0.00059 -0.00055 0.00004 2.25531 D28 -1.89698 0.00000 0.00078 -0.00051 0.00027 -1.89671 D29 0.23511 0.00000 0.00066 -0.00057 0.00009 0.23520 D30 -0.91531 0.00000 0.00030 -0.00031 -0.00001 -0.91532 D31 1.21563 0.00001 0.00048 -0.00026 0.00022 1.21585 D32 -2.93547 0.00000 0.00037 -0.00033 0.00004 -2.93543 D33 0.00329 0.00000 0.00004 -0.00005 -0.00001 0.00328 D34 -3.14099 0.00000 0.00003 -0.00004 0.00000 -3.14099 D35 -3.13607 0.00000 -0.00003 0.00008 0.00004 -3.13603 D36 0.00284 0.00000 -0.00004 0.00009 0.00005 0.00289 D37 -0.79624 0.00000 0.00030 0.00005 0.00035 -0.79589 D38 1.18395 0.00000 0.00040 0.00018 0.00057 1.18452 D39 -2.96105 0.00000 0.00037 0.00006 0.00043 -2.96062 D40 -0.98086 0.00000 0.00046 0.00019 0.00066 -0.98021 D41 1.32432 0.00000 0.00029 0.00004 0.00033 1.32466 D42 -2.97867 0.00000 0.00039 0.00017 0.00056 -2.97811 D43 -0.84868 0.00001 -0.00030 0.00090 0.00060 -0.84808 D44 -2.96392 0.00001 -0.00024 0.00090 0.00066 -2.96326 D45 1.30840 -0.00001 -0.00043 0.00089 0.00046 1.30886 D46 1.06538 -0.00001 -0.00012 -0.00064 -0.00075 1.06462 D47 -0.88353 0.00000 -0.00002 -0.00068 -0.00070 -0.88423 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-5.911361D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,15) 1.1096 -DE/DX = 0.0 ! ! R15 R(10,18) 1.8229 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,16) 1.1119 -DE/DX = 0.0 ! ! R18 R(11,17) 1.4271 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6875 -DE/DX = -0.0001 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9024 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0659 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0316 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5522 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6281 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2009 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.858 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9311 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5316 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7561 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6918 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8297 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6689 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5013 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7157 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1254 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1587 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9401 -DE/DX = 0.0 ! ! A20 A(3,10,15) 109.6397 -DE/DX = 0.0 ! ! A21 A(3,10,18) 113.6945 -DE/DX = 0.0 ! ! A22 A(7,10,15) 106.1904 -DE/DX = 0.0 ! ! A23 A(7,10,18) 108.6183 -DE/DX = 0.0 ! ! A24 A(15,10,18) 107.4296 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8323 -DE/DX = 0.0 ! ! A26 A(4,11,16) 110.5178 -DE/DX = 0.0 ! ! A27 A(4,11,17) 114.6739 -DE/DX = 0.0 ! ! A28 A(14,11,16) 109.3638 -DE/DX = 0.0 ! ! A29 A(14,11,17) 102.191 -DE/DX = 0.0 ! ! A30 A(16,11,17) 107.8595 -DE/DX = 0.0 ! ! A31 A(11,17,18) 117.7764 -DE/DX = 0.0 ! ! A32 A(10,18,17) 97.1983 -DE/DX = 0.0 ! ! A33 A(10,18,19) 107.5899 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.7907 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0137 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8408 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0387 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0896 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.936 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7899 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0565 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0345 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.9173 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8615 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2557 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1301 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4247 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9533 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7522 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -35.2724 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 81.6992 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -158.0407 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 145.8895 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -97.1389 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 23.1212 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2089 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6629 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.6219 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2499 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 129.2174 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -108.6888 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 13.4709 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -52.4435 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 69.6503 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -168.19 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1882 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9654 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6838 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1625 -DE/DX = 0.0 ! ! D37 D(3,10,18,17) -45.6212 -DE/DX = 0.0 ! ! D38 D(3,10,18,19) 67.8354 -DE/DX = 0.0 ! ! D39 D(7,10,18,17) -169.6558 -DE/DX = 0.0 ! ! D40 D(7,10,18,19) -56.1993 -DE/DX = 0.0 ! ! D41 D(15,10,18,17) 75.8781 -DE/DX = 0.0 ! ! D42 D(15,10,18,19) -170.6654 -DE/DX = 0.0 ! ! D43 D(4,11,17,18) -48.6256 -DE/DX = 0.0 ! ! D44 D(14,11,17,18) -169.8204 -DE/DX = 0.0 ! ! D45 D(16,11,17,18) 74.9657 -DE/DX = 0.0 ! ! D46 D(11,17,18,10) 61.0417 -DE/DX = 0.0 ! ! D47 D(11,17,18,19) -50.6227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191025 0.219747 0.119712 2 6 0 -1.071674 -0.148616 0.579475 3 6 0 -2.161676 0.738881 0.484424 4 6 0 -1.963780 2.009287 -0.081684 5 6 0 -0.685914 2.370495 -0.544520 6 6 0 0.386305 1.485939 -0.444532 7 1 0 -3.620362 -0.799883 0.851199 8 1 0 1.024357 -0.476687 0.197250 9 1 0 -1.217719 -1.135824 1.014961 10 6 0 -3.477157 0.286083 1.019154 11 6 0 -3.060855 3.023513 -0.264743 12 1 0 -0.531110 3.353422 -0.989113 13 1 0 1.370743 1.777028 -0.805733 14 1 0 -2.778609 4.016322 0.146634 15 1 0 -3.504287 0.435378 2.118328 16 1 0 -3.317501 3.129987 -1.341410 17 8 0 -4.264351 2.734077 0.445525 18 16 0 -4.901388 1.177167 0.311781 19 8 0 -5.001261 0.802016 -1.099841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.436742 1.408825 0.000000 4 C 2.808237 2.426835 1.404839 0.000000 5 C 2.415770 2.785337 2.428737 1.406282 0.000000 6 C 1.399909 2.417863 2.813052 2.434841 1.393590 7 H 4.012654 2.644578 2.151763 3.392046 4.539859 8 H 1.088796 2.155707 3.422116 3.897029 3.403190 9 H 2.150256 1.088832 2.164957 3.413350 3.874154 10 C 3.777427 2.483672 1.490454 2.543931 3.818493 11 C 4.310873 3.838222 2.566967 1.505237 2.478921 12 H 3.401601 3.875171 3.415536 2.163948 1.089850 13 H 2.161783 3.404748 3.901312 3.420122 2.156450 14 H 4.820106 4.521912 3.352063 2.178133 2.750602 15 H 4.206696 2.937128 2.136436 3.112941 4.333435 16 H 4.786870 4.413930 3.222886 2.162276 2.852562 17 O 5.126244 4.303609 2.898890 2.468987 3.730629 18 S 5.185191 4.061535 2.779914 3.078437 4.464023 19 O 5.365275 4.377837 3.252249 3.423512 4.625011 6 7 8 9 10 6 C 0.000000 7 H 4.791376 0.000000 8 H 2.161225 4.701651 0.000000 9 H 3.402447 2.431537 2.475887 0.000000 10 C 4.302135 1.108170 4.639070 2.669625 0.000000 11 C 3.778805 4.022031 5.399425 4.725979 3.052085 12 H 2.150747 5.493649 4.300776 4.963978 4.703286 13 H 1.088264 5.856366 2.491022 4.301135 5.390294 14 H 4.094996 4.939716 5.886615 5.452978 3.894090 15 H 4.775838 1.773404 5.003101 2.985714 1.109598 16 H 4.150357 4.510337 5.850411 5.306478 3.699398 17 O 4.896800 3.614992 6.192017 4.958060 2.634654 18 S 5.350424 2.416759 6.153276 4.406110 1.822866 19 O 5.470196 2.877415 6.294887 4.747926 2.660680 11 12 13 14 15 11 C 0.000000 12 H 2.652011 0.000000 13 H 4.635241 2.477033 0.000000 14 H 1.111108 2.603960 4.810256 0.000000 15 H 3.545998 5.197206 5.840897 4.151787 0.000000 16 H 1.111943 2.817447 4.908877 1.813909 4.389259 17 O 1.427114 4.047081 5.851143 1.985174 2.942785 18 S 2.670007 5.052499 6.399086 3.548839 2.401198 19 O 3.065553 5.148222 6.452874 4.101907 3.568188 16 17 18 19 16 H 0.000000 17 O 2.060681 0.000000 18 S 3.009194 1.687505 0.000000 19 O 2.883202 2.581483 1.464033 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958286 -0.860116 0.128786 2 6 0 -1.719081 -1.443549 -0.127063 3 6 0 -0.559195 -0.652486 -0.243991 4 6 0 -0.662680 0.741130 -0.100123 5 6 0 -1.917706 1.319830 0.159966 6 6 0 -3.059478 0.528736 0.272300 7 1 0 0.770151 -2.332976 -0.046811 8 1 0 -3.846462 -1.483404 0.218961 9 1 0 -1.646503 -2.524576 -0.235081 10 6 0 0.727491 -1.342883 -0.542730 11 6 0 0.512617 1.678874 -0.171196 12 1 0 -1.999659 2.400224 0.277455 13 1 0 -4.025344 0.988144 0.473211 14 1 0 0.330833 2.516385 -0.878367 15 1 0 0.801183 -1.539184 -1.632336 16 1 0 0.744499 2.090140 0.835536 17 8 0 1.707430 1.098155 -0.692580 18 16 0 2.201744 -0.385899 -0.059405 19 8 0 2.225233 -0.317854 1.402857 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489135 0.7369171 0.6156203 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00319 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00319 -0.98078 1 1 C 1S 0.02550 0.32917 -0.16873 -0.08306 0.39497 2 1PX 0.01645 0.10608 -0.03763 0.05663 0.02483 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01219 4 1PZ -0.00192 -0.01117 0.00358 -0.01930 -0.00330 5 2 C 1S 0.05639 0.33992 -0.14654 0.22393 0.23062 6 1PX 0.02785 -0.00073 0.02544 0.14499 -0.14621 7 1PY 0.02135 0.12817 -0.03649 -0.00817 0.01163 8 1PZ -0.00119 0.01069 -0.00839 -0.02595 0.02452 9 3 C 1S 0.15952 0.36005 -0.04324 0.37756 -0.14113 10 1PX 0.05298 -0.10720 0.06752 0.08010 -0.09554 11 1PY 0.01736 0.05702 0.05009 -0.14395 -0.13095 12 1PZ 0.00123 0.01812 -0.01157 -0.03324 0.00311 13 4 C 1S 0.13481 0.37696 0.08395 -0.08717 -0.40046 14 1PX 0.04686 -0.08877 0.12519 0.08307 -0.03689 15 1PY -0.02767 -0.06022 0.06364 -0.18454 -0.07268 16 1PZ -0.00421 0.00775 -0.01766 -0.03345 -0.00509 17 5 C 1S 0.04280 0.35052 -0.06842 -0.31485 -0.17528 18 1PX 0.02223 0.02264 0.05806 0.03069 -0.18253 19 1PY -0.01753 -0.12443 0.04705 0.02036 -0.03974 20 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02527 21 6 C 1S 0.02333 0.33003 -0.15136 -0.27938 0.21819 22 1PX 0.01520 0.11703 -0.02937 -0.05481 -0.04731 23 1PY -0.00478 -0.05083 0.03496 -0.03726 -0.14182 24 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00564 25 7 H 1S 0.08060 0.03206 -0.02511 0.19627 -0.03724 26 8 H 1S 0.00508 0.09404 -0.05571 -0.03071 0.16654 27 9 H 1S 0.01986 0.09968 -0.04913 0.11595 0.09272 28 10 C 1S 0.22078 0.08678 -0.01500 0.45342 -0.10455 29 1PX 0.04335 -0.08734 -0.00321 -0.09112 0.03330 30 1PY 0.07363 0.02217 0.02647 0.01804 -0.02466 31 1PZ 0.04479 -0.00093 -0.02279 0.00230 -0.01043 32 11 C 1S 0.15986 0.14885 0.36716 -0.17337 -0.25601 33 1PX 0.05354 -0.05723 0.13868 0.00997 0.20528 34 1PY -0.07907 -0.04145 -0.08331 -0.02403 -0.00153 35 1PZ -0.00716 -0.00311 -0.06331 -0.00163 -0.04574 36 12 H 1S 0.01293 0.10546 -0.00931 -0.13634 -0.09347 37 13 H 1S 0.00438 0.09410 -0.04933 -0.11146 0.08984 38 14 H 1S 0.04354 0.05946 0.13822 -0.08630 -0.11706 39 15 H 1S 0.07418 0.03833 0.00241 0.19831 -0.03804 40 16 H 1S 0.06374 0.05317 0.13148 -0.08095 -0.11097 41 17 O 1S 0.31765 0.03098 0.63193 -0.07069 0.41990 42 1PX -0.04865 -0.05267 -0.17324 0.04221 0.06523 43 1PY -0.10230 0.02504 0.02525 -0.06978 -0.07049 44 1PZ 0.11098 -0.00211 0.09470 -0.03231 0.02653 45 18 S 1S 0.57487 -0.13889 -0.09922 0.05088 0.06379 46 1PX -0.13584 -0.02081 -0.06349 -0.10848 0.00647 47 1PY 0.07384 -0.00686 0.12788 -0.07549 0.11851 48 1PZ 0.20559 -0.10460 -0.20840 -0.14422 -0.06388 49 1D 0 0.05185 -0.02763 -0.05176 -0.03489 -0.00939 50 1D+1 0.01471 -0.00182 0.00189 0.00672 0.00254 51 1D-1 -0.00289 0.00008 -0.01012 -0.00021 -0.01586 52 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 53 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 54 19 O 1S 0.47690 -0.21006 -0.35816 -0.24806 -0.06449 55 1PX -0.03152 -0.00183 -0.00814 -0.01972 0.00556 56 1PY -0.00285 0.00502 0.03232 -0.01370 0.02037 57 1PZ -0.27573 0.09663 0.13303 0.05799 0.00455 6 7 8 9 10 O O O O O Eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 1 1 C 1S 0.15406 0.27756 0.24143 -0.07823 0.20996 2 1PX 0.10784 -0.12862 -0.00812 0.17035 -0.08509 3 1PY -0.17456 0.04804 -0.11570 -0.22940 -0.11942 4 1PZ -0.03359 0.02524 -0.00837 -0.04838 -0.00198 5 2 C 1S 0.35182 -0.09060 -0.01113 0.33025 -0.15382 6 1PX -0.04389 -0.14615 -0.23183 -0.05532 -0.21923 7 1PY 0.00385 -0.06532 0.01942 -0.17906 -0.00438 8 1PZ 0.00774 0.01799 0.04305 -0.00653 0.02356 9 3 C 1S 0.09537 -0.20256 -0.15154 -0.24704 -0.13560 10 1PX -0.15681 0.17943 -0.01739 -0.10863 0.12457 11 1PY -0.02399 -0.10225 0.20925 -0.26024 0.11072 12 1PZ 0.02590 -0.03971 0.03569 -0.00276 -0.04633 13 4 C 1S 0.03941 -0.16116 0.23354 -0.15099 0.17309 14 1PX 0.12418 0.18619 0.04455 -0.16048 -0.14667 15 1PY -0.01209 0.16723 0.06145 0.30388 0.07642 16 1PZ -0.02033 -0.01275 0.01566 0.05688 -0.00946 17 5 C 1S -0.30928 -0.14328 -0.11099 0.32576 0.10954 18 1PX 0.13418 -0.09428 0.22512 0.03827 0.24276 19 1PY 0.01744 0.04459 -0.01658 0.17713 0.00781 20 1PZ -0.01982 0.02018 -0.03311 0.01076 -0.05331 21 6 C 1S -0.30406 0.20384 -0.20001 -0.18957 -0.19935 22 1PX -0.04539 -0.12799 -0.01357 0.14635 0.07434 23 1PY -0.14217 -0.12150 -0.18576 0.18240 -0.14813 24 1PZ -0.00553 0.00974 -0.01328 -0.00667 -0.03113 25 7 H 1S -0.10375 0.16850 -0.11298 0.09993 0.15518 26 8 H 1S 0.07435 0.17063 0.14996 -0.04160 0.18233 27 9 H 1S 0.15438 -0.00732 -0.02919 0.25348 -0.07620 28 10 C 1S -0.26769 0.31418 -0.13782 0.06766 0.23355 29 1PX -0.10374 0.08410 0.19905 0.10284 0.03271 30 1PY -0.01929 -0.06455 0.11169 -0.13229 -0.14149 31 1PZ 0.02039 -0.02001 0.01179 -0.01810 -0.11058 32 11 C 1S 0.26708 0.36172 0.00265 0.05394 -0.19460 33 1PX 0.02460 -0.00780 -0.20654 -0.02025 -0.03709 34 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 35 1PZ -0.01281 0.00915 0.09365 0.02363 -0.12233 36 12 H 1S -0.13636 -0.03103 -0.07234 0.25042 0.03917 37 13 H 1S -0.14873 0.12883 -0.12968 -0.11676 -0.17513 38 14 H 1S 0.12787 0.19484 -0.03882 0.07556 -0.08692 39 15 H 1S -0.13197 0.16029 -0.07216 0.05890 0.19157 40 16 H 1S 0.11726 0.17864 0.01138 0.06189 -0.18263 41 17 O 1S -0.05572 -0.26186 -0.17245 0.02043 0.22708 42 1PX -0.13402 -0.17673 0.12975 0.05776 0.00486 43 1PY 0.18874 0.14534 -0.27954 -0.01298 0.07392 44 1PZ 0.02176 0.01941 0.03768 0.00464 -0.16499 45 18 S 1S -0.23119 0.01717 0.36665 0.12661 -0.27000 46 1PX 0.10944 -0.07918 -0.05870 0.00423 -0.01588 47 1PY 0.01024 -0.18419 0.05592 -0.02318 -0.07841 48 1PZ 0.17816 -0.00170 -0.13376 -0.03988 -0.01460 49 1D 0 0.03622 -0.00863 -0.02629 -0.00559 0.00675 50 1D+1 -0.01157 0.00261 0.00681 0.00199 0.00783 51 1D-1 0.01088 0.02524 -0.01425 -0.00083 -0.00016 52 1D+2 0.00787 0.02103 -0.01237 -0.00873 0.00272 53 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01475 54 19 O 1S 0.29074 -0.06051 -0.34088 -0.09743 0.30248 55 1PX 0.02055 -0.02327 -0.01834 0.00439 0.00855 56 1PY 0.00573 -0.03949 0.01433 -0.01011 -0.03442 57 1PZ -0.00462 0.00244 -0.09488 -0.03717 0.17970 11 12 13 14 15 O O O O O Eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.03274 0.00302 0.07378 -0.14173 -0.09295 2 1PX 0.24331 0.02480 0.11979 0.30302 -0.07631 3 1PY 0.12545 0.26014 -0.12061 0.07679 0.06909 4 1PZ -0.02820 0.02186 0.00210 -0.06591 0.08581 5 2 C 1S -0.03039 -0.06285 -0.06214 0.15455 0.05207 6 1PX -0.06105 0.15241 -0.19285 -0.13845 0.11554 7 1PY 0.23951 0.17701 0.07159 -0.09979 -0.23131 8 1PZ 0.03573 -0.01010 0.08633 -0.03137 0.07380 9 3 C 1S -0.07657 -0.01900 0.00058 -0.19547 -0.12552 10 1PX -0.18178 -0.12659 0.15691 -0.07464 -0.06223 11 1PY 0.09913 -0.17461 0.06680 0.10954 -0.01084 12 1PZ 0.04979 -0.00045 0.07457 -0.06771 0.22040 13 4 C 1S -0.06729 -0.03193 -0.10514 0.08032 0.18429 14 1PX -0.19628 -0.14082 0.04777 0.17802 -0.01985 15 1PY -0.12915 0.14324 -0.14404 0.05265 0.08495 16 1PZ -0.01039 0.09717 0.15896 -0.07089 0.18053 17 5 C 1S -0.01017 -0.07897 0.10520 -0.12605 -0.06165 18 1PX -0.00889 0.17091 -0.15501 -0.14212 0.17786 19 1PY -0.24563 -0.15297 0.00216 -0.21844 -0.17683 20 1PZ -0.03416 -0.01513 0.11390 -0.02153 0.04556 21 6 C 1S -0.05376 0.01526 -0.08223 0.14433 0.08693 22 1PX 0.27344 0.05002 0.25903 0.05896 -0.13632 23 1PY -0.09298 -0.24802 0.06128 0.10815 -0.02843 24 1PZ -0.05773 -0.02034 0.00874 -0.01675 0.07912 25 7 H 1S 0.06523 0.11495 0.00384 -0.04905 0.30603 26 8 H 1S -0.19258 -0.11036 0.01824 -0.27640 -0.02808 27 9 H 1S -0.17131 -0.13569 -0.09592 0.14275 0.19518 28 10 C 1S 0.02314 0.06458 0.06723 0.01792 -0.00307 29 1PX 0.26114 -0.07566 -0.04930 0.19623 0.11321 30 1PY -0.07681 -0.21658 0.06357 -0.01970 -0.32537 31 1PZ 0.03158 -0.11415 0.04812 -0.26723 0.34336 32 11 C 1S 0.00092 0.08953 -0.00250 0.06089 -0.05579 33 1PX 0.22503 -0.08727 0.26021 -0.14955 0.02653 34 1PY 0.10789 0.25413 -0.12641 -0.19195 -0.25213 35 1PZ -0.15323 0.26935 0.39429 -0.01265 0.15437 36 12 H 1S -0.16358 -0.14476 0.06853 -0.21094 -0.16605 37 13 H 1S -0.21473 -0.09413 -0.17988 0.06751 0.13167 38 14 H 1S 0.08597 0.06787 -0.26493 -0.05022 -0.23579 39 15 H 1S 0.01093 0.12472 -0.00988 0.19540 -0.18398 40 16 H 1S -0.03600 0.25331 0.23946 -0.04670 0.00213 41 17 O 1S -0.01348 0.06308 -0.13137 -0.05565 0.05259 42 1PX -0.19489 0.38366 -0.07889 -0.09883 -0.06298 43 1PY 0.28486 -0.10591 -0.01690 -0.24652 0.06102 44 1PZ -0.03838 0.08485 0.38532 -0.03593 0.09976 45 18 S 1S 0.13959 -0.03122 -0.13676 -0.06121 -0.05887 46 1PX -0.01706 0.12613 -0.14346 -0.09191 -0.02795 47 1PY -0.27237 0.21309 0.10556 0.03494 -0.09342 48 1PZ 0.05182 -0.05918 0.02766 -0.16324 0.09639 49 1D 0 0.01170 -0.01151 -0.04008 -0.02419 -0.01034 50 1D+1 -0.00090 0.00125 -0.01258 0.01688 -0.02019 51 1D-1 0.02501 -0.01158 0.01889 -0.00529 -0.00948 52 1D+2 0.02423 -0.04086 -0.00846 -0.00941 -0.01164 53 1D-2 0.02975 -0.00833 -0.01016 -0.01160 0.00457 54 19 O 1S -0.16612 0.08482 0.06011 0.22272 -0.06297 55 1PX -0.00807 0.07139 -0.10990 -0.02892 -0.05332 56 1PY -0.13178 0.12264 0.10603 0.04062 -0.08426 57 1PZ -0.13818 0.07698 0.11363 0.25294 -0.04329 16 17 18 19 20 O O O O O Eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 1 1 C 1S 0.05464 -0.03970 0.01138 -0.04072 -0.00539 2 1PX 0.15742 0.03213 0.04956 -0.26220 -0.17568 3 1PY 0.15740 -0.25611 0.00762 0.07466 -0.17753 4 1PZ 0.04932 0.03137 -0.00441 0.03533 -0.14014 5 2 C 1S 0.00401 0.00899 0.05980 0.02163 -0.04169 6 1PX 0.02804 -0.13748 0.10268 0.23813 0.04720 7 1PY 0.18043 -0.01873 0.37311 -0.18011 0.09674 8 1PZ 0.11603 0.10370 0.01170 -0.07992 -0.12156 9 3 C 1S 0.02538 0.04758 0.02966 0.00663 0.00634 10 1PX 0.07619 -0.00610 -0.36432 -0.08634 -0.18921 11 1PY -0.19391 0.26585 0.01736 -0.08001 0.05573 12 1PZ 0.14655 0.15123 0.04918 -0.02770 -0.05491 13 4 C 1S -0.11157 0.03535 -0.01079 -0.04476 -0.01696 14 1PX 0.12715 -0.00160 0.05432 -0.31109 -0.12113 15 1PY 0.15305 -0.27690 -0.01599 0.01569 -0.08969 16 1PZ 0.04613 0.08440 0.03133 0.05761 -0.21282 17 5 C 1S 0.00296 -0.05618 -0.03445 0.05025 0.01209 18 1PX -0.03176 -0.10451 0.10405 0.21071 -0.09311 19 1PY 0.13013 -0.03910 0.39653 -0.11546 -0.08549 20 1PZ 0.05445 0.08718 0.04742 -0.04487 -0.20552 21 6 C 1S -0.01129 0.00306 -0.05748 -0.00885 -0.03664 22 1PX 0.10664 -0.09917 -0.33914 -0.05892 -0.01283 23 1PY -0.15467 0.26086 -0.00855 -0.11314 0.18081 24 1PZ 0.00675 0.09732 0.06909 -0.00682 -0.16849 25 7 H 1S 0.05405 0.06487 0.02350 -0.25360 0.24123 26 8 H 1S -0.12506 0.06820 -0.02708 0.10850 0.17986 27 9 H 1S -0.13525 0.00535 -0.23202 0.15343 -0.07864 28 10 C 1S 0.00060 0.02612 -0.03041 -0.03388 -0.01452 29 1PX -0.00849 0.20623 0.25909 0.17394 0.07497 30 1PY 0.12304 -0.00705 -0.14222 0.33946 -0.29135 31 1PZ 0.43068 0.12740 -0.16172 -0.09780 0.18191 32 11 C 1S 0.03001 0.02615 -0.01928 -0.03006 0.03369 33 1PX -0.19062 -0.03165 0.06867 0.19712 0.03940 34 1PY 0.00671 0.34807 -0.14699 0.13051 0.09446 35 1PZ -0.12063 0.12852 0.09711 0.06206 -0.21070 36 12 H 1S 0.10142 -0.03764 0.26625 -0.07180 -0.06895 37 13 H 1S -0.12014 0.15864 0.19666 -0.00254 0.02243 38 14 H 1S 0.09818 0.15168 -0.14023 0.00218 0.17264 39 15 H 1S -0.30529 -0.05969 0.12672 0.01836 -0.09887 40 16 H 1S -0.08350 0.18744 0.02464 0.09058 -0.09161 41 17 O 1S 0.02720 0.13609 -0.01931 -0.06038 -0.14731 42 1PX -0.03626 0.36459 -0.12689 -0.12687 -0.10458 43 1PY -0.22161 0.09981 -0.01963 0.00665 -0.19930 44 1PZ -0.20649 -0.20015 0.07635 0.06899 0.22105 45 18 S 1S -0.03949 0.02816 0.02114 0.04179 -0.00753 46 1PX -0.23761 -0.01191 -0.02535 -0.27391 -0.11929 47 1PY -0.04582 -0.13397 -0.10278 -0.12508 0.22778 48 1PZ -0.11306 -0.13496 -0.06307 -0.14828 -0.03732 49 1D 0 -0.04039 -0.03152 -0.01530 -0.04637 -0.04468 50 1D+1 -0.02352 -0.00644 0.00734 -0.01912 -0.03094 51 1D-1 -0.04105 -0.02024 0.00084 0.00568 0.02721 52 1D+2 0.00526 -0.00464 -0.00794 0.01644 -0.03129 53 1D-2 0.00396 0.03981 -0.00215 0.01108 -0.01691 54 19 O 1S 0.14513 0.12441 0.05675 0.13650 0.04449 55 1PX -0.20330 -0.01549 -0.00631 -0.25568 -0.17070 56 1PY -0.07113 -0.11780 -0.07575 -0.07619 0.30088 57 1PZ 0.24524 0.20499 0.09656 0.26307 0.11615 21 22 23 24 25 O O O O O Eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 1 1 C 1S 0.01658 -0.02116 0.00151 -0.01024 -0.00236 2 1PX -0.23399 0.17812 -0.05846 0.16914 -0.06877 3 1PY -0.10815 -0.06183 -0.29755 -0.16195 -0.00627 4 1PZ 0.29172 0.26627 -0.04694 -0.04078 -0.16262 5 2 C 1S -0.04125 0.02061 -0.01017 0.00512 0.02298 6 1PX 0.25941 -0.07934 0.03992 -0.16557 0.05782 7 1PY -0.01058 0.02249 0.27507 0.14901 0.05379 8 1PZ 0.18950 0.27456 -0.02763 0.05839 -0.09591 9 3 C 1S 0.03738 -0.03125 0.00376 0.00328 -0.00306 10 1PX -0.13703 0.06057 -0.08429 0.15819 -0.04156 11 1PY -0.06212 0.00218 -0.24924 -0.16844 -0.06970 12 1PZ 0.18378 0.15805 -0.05272 -0.01558 0.05087 13 4 C 1S -0.04706 0.01117 -0.00523 -0.00799 -0.00022 14 1PX 0.09691 -0.12350 0.00575 -0.23334 0.05352 15 1PY -0.05387 -0.00136 0.24314 0.16771 0.06800 16 1PZ 0.15171 0.16551 0.06084 0.02808 0.09725 17 5 C 1S 0.04160 -0.01936 -0.00737 0.00496 0.00362 18 1PX -0.14901 0.18901 -0.04440 0.21605 -0.02493 19 1PY -0.11656 -0.03464 -0.27540 -0.15490 -0.02482 20 1PZ 0.24573 0.20430 0.00442 -0.07734 -0.03247 21 6 C 1S -0.03194 0.00634 -0.00457 0.00438 0.00005 22 1PX 0.26949 -0.13480 0.03549 -0.20348 0.00264 23 1PY 0.03403 0.01487 0.30057 0.15588 0.03946 24 1PZ 0.22376 0.31818 0.01995 0.03055 -0.14668 25 7 H 1S 0.00222 -0.05196 -0.07929 -0.03762 -0.03536 26 8 H 1S 0.23273 -0.08423 0.18063 -0.04753 0.04077 27 9 H 1S -0.01510 -0.03296 -0.23083 -0.13970 -0.02477 28 10 C 1S -0.05468 0.04809 -0.01804 0.07788 0.05633 29 1PX 0.06051 -0.03717 -0.11382 -0.13467 0.17686 30 1PY -0.09919 0.04255 0.03529 0.18273 0.14180 31 1PZ -0.11262 -0.12759 -0.09866 0.15955 0.09703 32 11 C 1S 0.06966 -0.04668 0.03264 -0.01057 -0.00485 33 1PX -0.01898 0.01824 -0.13535 0.11578 -0.00347 34 1PY -0.06459 0.11035 -0.10193 -0.00707 -0.10407 35 1PZ -0.10586 -0.21401 0.12717 -0.05947 0.16499 36 12 H 1S -0.03852 -0.03100 -0.23292 -0.14917 -0.02523 37 13 H 1S -0.16567 0.15301 0.07958 0.21479 -0.01145 38 14 H 1S 0.05397 0.14632 -0.09943 -0.00089 -0.16342 39 15 H 1S 0.07192 0.11258 0.05350 -0.11169 -0.05600 40 16 H 1S -0.05647 -0.13605 0.05819 -0.04188 0.11005 41 17 O 1S -0.06517 -0.05627 0.08639 -0.06901 0.04304 42 1PX -0.20567 -0.04235 -0.00892 -0.13897 -0.07820 43 1PY -0.19505 0.05022 -0.06498 -0.03395 0.19485 44 1PZ -0.07117 0.01275 -0.19529 0.18893 -0.44429 45 18 S 1S 0.11109 -0.08433 -0.09970 0.11546 0.04814 46 1PX 0.17662 -0.15152 -0.11487 0.15273 0.00090 47 1PY 0.00023 0.20648 -0.06095 -0.02302 -0.05072 48 1PZ -0.13602 0.09707 0.11377 -0.11723 -0.05919 49 1D 0 -0.01555 0.03483 0.07222 -0.07276 0.01317 50 1D+1 0.05750 -0.03654 -0.04260 0.08104 0.03579 51 1D-1 -0.01318 0.08363 -0.05159 -0.00805 0.17117 52 1D+2 0.00036 0.00937 -0.00058 0.01303 0.07024 53 1D-2 -0.02361 0.01098 -0.01919 -0.00452 0.08105 54 19 O 1S 0.06555 -0.05868 -0.06801 0.06831 0.01247 55 1PX 0.32801 -0.26654 -0.29668 0.48068 0.16433 56 1PY -0.00461 0.41231 -0.23199 -0.03326 0.65655 57 1PZ 0.11313 -0.15891 -0.19379 0.20777 -0.02825 26 27 28 29 30 O O O O V Eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 0.00405 1 1 C 1S 0.00594 -0.00206 -0.00236 -0.01216 -0.00108 2 1PX -0.03918 0.03913 -0.07768 -0.03478 0.08363 3 1PY -0.04123 -0.02347 0.03884 0.00305 -0.04618 4 1PZ 0.09562 0.27793 -0.41925 0.03818 0.51440 5 2 C 1S 0.03084 0.00528 0.00606 0.03497 -0.00181 6 1PX 0.11878 0.10239 0.01878 0.05435 -0.07719 7 1PY 0.07085 -0.04969 -0.00228 0.02630 0.03842 8 1PZ 0.06734 0.55950 0.03085 -0.10113 -0.44440 9 3 C 1S -0.00618 -0.00271 -0.00335 -0.02588 -0.00145 10 1PX -0.06077 0.02691 0.05989 -0.10850 -0.01655 11 1PY -0.11489 -0.01981 -0.03648 0.03258 0.01120 12 1PZ 0.00665 0.25476 0.47452 -0.08428 -0.07279 13 4 C 1S 0.07196 -0.00911 -0.00268 -0.01920 -0.00116 14 1PX 0.20288 -0.04912 0.08396 -0.00564 0.08269 15 1PY 0.19672 0.01843 -0.04436 0.01644 -0.05123 16 1PZ -0.10144 -0.24607 0.48662 -0.07976 0.51385 17 5 C 1S -0.01554 0.00020 -0.00342 -0.01317 -0.00119 18 1PX -0.10809 -0.09056 -0.00051 -0.02034 -0.07715 19 1PY -0.03312 0.05392 -0.00472 -0.00451 0.04422 20 1PZ -0.02800 -0.55295 0.04288 0.06109 -0.46105 21 6 C 1S 0.01536 -0.00116 0.00075 -0.00014 0.00024 22 1PX 0.09865 -0.04876 -0.06448 0.03324 -0.00666 23 1PY 0.05103 0.02494 0.04020 -0.00703 0.00255 24 1PZ 0.02581 -0.29258 -0.42343 0.11316 -0.03879 25 7 H 1S -0.07878 -0.04597 -0.07268 -0.02250 0.00359 26 8 H 1S 0.06422 0.00329 0.00482 0.02359 -0.00004 27 9 H 1S -0.04747 0.00323 0.00295 0.00869 -0.00040 28 10 C 1S 0.03102 0.01537 0.01687 0.12834 -0.01444 29 1PX 0.14511 0.03406 0.02734 0.32346 -0.02991 30 1PY 0.13332 0.04035 0.03887 0.19120 -0.02368 31 1PZ 0.01021 -0.06769 -0.12082 0.10286 -0.00747 32 11 C 1S -0.00103 0.00158 -0.00696 -0.02294 -0.01012 33 1PX -0.14823 0.00928 -0.05276 -0.11526 -0.02210 34 1PY -0.17802 0.00286 0.03787 0.08568 0.01118 35 1PZ -0.13804 0.09480 -0.15364 0.01144 -0.00583 36 12 H 1S -0.04335 0.00076 -0.00095 -0.00288 -0.00039 37 13 H 1S -0.04601 -0.00123 -0.00379 -0.01303 -0.00062 38 14 H 1S -0.02169 -0.05511 0.13164 0.05855 0.06209 39 15 H 1S -0.00478 0.06600 0.11843 -0.02961 -0.00795 40 16 H 1S -0.21825 0.08684 -0.14810 -0.00812 -0.07378 41 17 O 1S 0.01703 0.01642 -0.00787 0.06164 0.00510 42 1PX 0.40903 -0.01571 0.03139 0.09105 -0.01636 43 1PY 0.48368 -0.05341 -0.02430 -0.14337 0.01780 44 1PZ 0.41151 -0.05381 0.13883 0.14542 -0.00402 45 18 S 1S 0.09205 -0.07602 -0.07283 -0.39560 0.02805 46 1PX 0.02047 -0.04076 -0.04099 -0.42211 -0.05038 47 1PY -0.06579 0.00554 0.05863 0.04982 -0.00223 48 1PZ -0.02983 0.03702 0.04708 0.23837 0.03863 49 1D 0 -0.08853 0.02799 0.00684 0.03486 -0.02205 50 1D+1 -0.03623 0.02726 0.02523 0.18467 0.00366 51 1D-1 0.07223 -0.00581 -0.02275 -0.01697 -0.00023 52 1D+2 -0.00489 0.00142 -0.01435 -0.02494 -0.00073 53 1D-2 0.06171 0.00163 -0.00705 0.05824 -0.00433 54 19 O 1S 0.02333 -0.00976 -0.00884 -0.03846 -0.01317 55 1PX -0.06105 0.05396 0.05372 0.43900 0.02342 56 1PY 0.08901 -0.01709 -0.09509 -0.03752 0.00379 57 1PZ 0.17586 -0.07775 -0.04286 -0.24069 0.03936 31 32 33 34 35 V V V V V Eigenvalues -- 0.00550 0.01026 0.02674 0.04945 0.09008 1 1 C 1S -0.00049 -0.00404 0.00271 -0.00773 -0.00116 2 1PX -0.03350 -0.00772 -0.01746 -0.00115 0.06868 3 1PY 0.01910 0.00415 0.01028 0.00149 -0.03968 4 1PZ -0.19476 -0.00820 -0.11534 0.04659 0.41511 5 2 C 1S 0.00982 0.00552 -0.02769 0.03288 -0.00093 6 1PX -0.04303 0.00986 -0.03400 0.03363 -0.06838 7 1PY 0.03512 0.00767 -0.02000 0.02392 0.03177 8 1PZ -0.32987 0.01992 -0.00052 -0.00751 -0.39543 9 3 C 1S -0.00096 -0.06290 -0.00176 -0.00780 -0.00229 10 1PX 0.10055 -0.06211 -0.01239 0.00053 0.06467 11 1PY -0.05375 0.00628 -0.00169 0.03550 -0.04428 12 1PZ 0.55762 -0.00093 0.13381 -0.03683 0.39053 13 4 C 1S -0.00432 0.02043 0.01718 -0.03488 0.00854 14 1PX -0.03545 0.02323 -0.01494 -0.02959 -0.05434 15 1PY 0.02282 0.00299 -0.00063 0.00369 0.03243 16 1PZ -0.21431 -0.01360 -0.07720 0.00075 -0.37389 17 5 C 1S 0.00702 0.01640 -0.02349 0.00004 -0.00041 18 1PX -0.04759 0.01919 -0.03776 0.00615 0.06587 19 1PY 0.02863 -0.00497 0.01616 -0.00567 -0.03683 20 1PZ -0.33219 0.01785 -0.05245 0.04496 0.38886 21 6 C 1S -0.00229 -0.00464 0.00393 -0.00343 0.00270 22 1PX 0.08481 -0.00605 0.02715 -0.01281 -0.06577 23 1PY -0.04952 -0.00004 -0.01136 0.00636 0.03667 24 1PZ 0.53043 -0.01080 0.14312 -0.06218 -0.41108 25 7 H 1S -0.04241 0.05046 -0.06547 0.00131 -0.05839 26 8 H 1S 0.00144 0.00237 -0.00689 0.00943 0.00001 27 9 H 1S -0.00091 -0.00210 0.00056 0.00740 -0.00439 28 10 C 1S 0.04192 -0.02152 -0.14870 0.17887 -0.02370 29 1PX 0.07306 -0.08261 -0.28109 0.28669 -0.03625 30 1PY 0.05230 -0.06319 -0.18585 0.21433 -0.03523 31 1PZ 0.01149 -0.02058 -0.12856 0.09895 0.00264 32 11 C 1S 0.02109 0.06270 -0.07725 -0.01023 0.00520 33 1PX 0.04748 0.19480 -0.16022 -0.05466 0.01842 34 1PY -0.02980 -0.11443 0.09682 0.00582 -0.00369 35 1PZ -0.00785 -0.06625 0.06291 0.00669 -0.02495 36 12 H 1S -0.00139 0.00325 0.00173 -0.00247 0.00252 37 13 H 1S 0.00189 0.00293 -0.00590 -0.00042 -0.00050 38 14 H 1S -0.03057 -0.07757 -0.00246 -0.00187 -0.05334 39 15 H 1S 0.08354 0.01200 0.06771 0.07372 0.07672 40 16 H 1S 0.03244 0.01187 0.02479 0.03099 0.06627 41 17 O 1S -0.02742 -0.19534 0.09606 0.02882 -0.00369 42 1PX 0.01069 0.08491 -0.06145 -0.09905 0.02619 43 1PY -0.00699 0.31162 0.01403 -0.09021 -0.00889 44 1PZ -0.01841 -0.31381 -0.00992 -0.08194 -0.00257 45 18 S 1S -0.04844 0.15621 0.21154 -0.01735 0.00631 46 1PX 0.13006 -0.35298 -0.34411 0.44891 -0.03235 47 1PY 0.10333 0.61420 -0.26927 0.26646 -0.03812 48 1PZ -0.07152 0.02032 0.47108 0.53100 -0.00221 49 1D 0 0.04031 0.00044 -0.24790 -0.31387 0.00637 50 1D+1 -0.01365 0.02227 0.02920 0.00503 -0.00500 51 1D-1 -0.00411 -0.04483 -0.01498 -0.04532 -0.00873 52 1D+2 0.02194 0.07893 -0.05856 0.07626 -0.01683 53 1D-2 0.01807 0.10460 -0.08843 0.08302 -0.01959 54 19 O 1S 0.02200 -0.03526 -0.14034 -0.13222 -0.00008 55 1PX -0.04835 0.15245 0.13767 -0.16210 0.01348 56 1PY -0.04944 -0.26826 0.13944 -0.07359 0.01527 57 1PZ -0.06195 0.15946 0.35153 0.24814 0.00154 36 37 38 39 40 V V V V V Eigenvalues -- 0.11162 0.12331 0.13721 0.16165 0.17056 1 1 C 1S 0.01101 0.07196 -0.03406 0.07866 0.00029 2 1PX 0.03523 0.12880 -0.09095 -0.03899 0.27388 3 1PY -0.04164 -0.02931 0.16660 0.23888 -0.01788 4 1PZ -0.02188 -0.02296 0.02739 0.03173 -0.04295 5 2 C 1S -0.00193 0.04414 0.11843 -0.01324 0.01710 6 1PX 0.03507 0.21327 0.03181 -0.03003 0.40097 7 1PY -0.02413 0.03626 0.16013 0.16473 0.12011 8 1PZ 0.00658 -0.03319 0.01311 0.01239 -0.06384 9 3 C 1S -0.00244 0.13310 -0.25393 0.33365 -0.29899 10 1PX 0.11100 0.39220 -0.24496 0.20914 0.11028 11 1PY -0.15784 -0.04531 0.30196 0.34943 0.23297 12 1PZ -0.05401 -0.06510 0.06175 0.01229 0.02655 13 4 C 1S -0.03704 0.14600 0.19068 -0.32199 -0.27637 14 1PX 0.08681 0.39238 0.18572 -0.26295 0.04744 15 1PY -0.14501 0.20514 0.29525 0.31501 -0.22445 16 1PZ 0.00524 -0.04507 0.01093 0.06856 -0.04552 17 5 C 1S 0.11147 0.02012 -0.08138 0.02067 0.00703 18 1PX 0.13666 0.19974 -0.02470 -0.01493 0.32447 19 1PY -0.07657 0.03078 0.11995 0.17272 -0.05828 20 1PZ -0.04750 -0.02906 0.01012 0.02084 -0.05285 21 6 C 1S -0.01195 0.07693 0.01276 -0.08160 -0.01219 22 1PX -0.00217 0.13329 0.05172 -0.01199 0.21953 23 1PY -0.04244 0.08260 0.16555 0.23703 0.00763 24 1PZ 0.01047 -0.01436 0.00978 0.02199 -0.03764 25 7 H 1S -0.07502 -0.03020 0.11417 0.09969 0.18475 26 8 H 1S -0.00509 0.06115 0.07503 0.04624 0.25490 27 9 H 1S -0.04401 -0.03190 0.09227 0.22775 0.07209 28 10 C 1S -0.04756 -0.15861 0.12961 -0.11668 0.00156 29 1PX 0.10296 0.28268 -0.31863 0.12240 -0.14072 30 1PY -0.07765 -0.21051 0.25456 -0.06691 0.14809 31 1PZ -0.02739 -0.11555 0.10930 -0.12323 -0.06921 32 11 C 1S 0.20840 -0.26233 -0.11232 0.17954 0.05425 33 1PX 0.46531 0.22396 0.39106 -0.04943 -0.18620 34 1PY -0.34455 0.36810 0.16025 -0.13909 -0.12234 35 1PZ -0.17169 0.02769 -0.04838 -0.04652 0.04126 36 12 H 1S 0.02876 -0.05691 -0.07948 -0.23621 0.08768 37 13 H 1S 0.04965 0.04747 -0.06109 -0.05963 0.24850 38 14 H 1S 0.11924 -0.03532 0.00190 -0.08236 0.04751 39 15 H 1S -0.00952 -0.07400 0.09773 -0.06618 -0.04668 40 16 H 1S 0.02367 -0.01108 -0.02060 -0.03712 0.00469 41 17 O 1S -0.11421 0.00405 -0.03710 -0.01928 0.02166 42 1PX 0.42215 -0.12127 0.08088 0.07702 0.00204 43 1PY -0.23379 -0.00199 -0.10946 0.00078 0.04030 44 1PZ -0.15937 0.00884 -0.03370 -0.03084 0.02153 45 18 S 1S -0.06130 0.01377 -0.02297 0.00239 0.00772 46 1PX -0.00243 -0.02053 0.03827 -0.03062 -0.01088 47 1PY -0.21499 0.05894 -0.09869 -0.01663 -0.01882 48 1PZ 0.16304 0.00968 0.02262 0.02075 -0.00826 49 1D 0 -0.08448 0.00312 -0.01741 0.00183 0.01059 50 1D+1 0.05080 0.01927 0.00151 0.01616 -0.04300 51 1D-1 -0.15526 0.01982 -0.11116 -0.03157 0.03486 52 1D+2 -0.18504 -0.02243 -0.00591 -0.07871 0.07600 53 1D-2 -0.03941 -0.00455 -0.08048 -0.01991 -0.05417 54 19 O 1S -0.02705 -0.00562 -0.00028 -0.00541 0.00037 55 1PX -0.00642 0.00144 -0.00830 0.00552 0.01527 56 1PY 0.10394 -0.01982 0.05517 0.01345 -0.00138 57 1PZ 0.02374 0.01715 -0.01070 0.01045 0.00189 41 42 43 44 45 V V V V V Eigenvalues -- 0.17444 0.17826 0.18007 0.18553 0.19296 1 1 C 1S 0.10761 -0.14118 0.12524 -0.17598 0.01803 2 1PX -0.11846 -0.03403 0.22540 -0.30312 0.01287 3 1PY 0.44983 -0.18150 -0.01971 0.09945 -0.03738 4 1PZ 0.05713 -0.01810 -0.05002 0.05522 -0.00018 5 2 C 1S -0.00187 -0.14199 -0.02585 0.34236 -0.03829 6 1PX -0.21982 -0.20911 0.32152 -0.07884 -0.00770 7 1PY 0.04373 -0.13462 -0.00066 0.31553 -0.03184 8 1PZ 0.04880 0.03925 -0.02163 0.05081 -0.01374 9 3 C 1S -0.07494 0.29522 -0.10729 -0.13086 0.06470 10 1PX -0.05672 -0.27085 0.16024 0.22790 -0.01118 11 1PY -0.27542 0.13182 0.10812 0.12830 0.00918 12 1PZ -0.03707 0.00975 -0.09466 -0.04481 0.03942 13 4 C 1S 0.03205 -0.32650 0.12185 -0.17319 0.00629 14 1PX 0.08081 0.22213 -0.23049 0.21989 -0.04728 15 1PY -0.30515 0.13153 0.05436 -0.07784 0.08537 16 1PZ -0.03950 -0.01022 0.07093 -0.04839 -0.08336 17 5 C 1S -0.05120 0.05369 -0.11262 0.35596 -0.02633 18 1PX 0.30864 0.34625 -0.21658 -0.02297 -0.01577 19 1PY 0.13545 -0.00860 0.08909 -0.31209 0.04026 20 1PZ -0.03827 -0.06284 0.03385 -0.02263 0.04326 21 6 C 1S -0.07590 0.18681 -0.05043 -0.18016 0.03736 22 1PX 0.16274 0.22057 -0.03414 -0.28374 0.00296 23 1PY 0.49735 -0.12608 0.00713 -0.13492 -0.00055 24 1PZ 0.01978 -0.04398 0.01108 0.03303 -0.01346 25 7 H 1S -0.20461 -0.10991 -0.40355 -0.09987 0.04894 26 8 H 1S 0.08050 -0.02280 0.08551 -0.05718 -0.02549 27 9 H 1S 0.08412 0.00292 0.00704 0.05336 -0.00290 28 10 C 1S 0.04695 -0.07313 -0.02149 -0.03722 -0.03648 29 1PX 0.01531 -0.01552 0.00416 0.00157 0.01107 30 1PY -0.10095 -0.02097 -0.20937 -0.08470 0.00988 31 1PZ 0.12191 0.28601 0.42596 0.12006 -0.02894 32 11 C 1S -0.04347 0.07937 0.01435 -0.01243 -0.06551 33 1PX -0.08233 -0.00340 0.00264 -0.05200 0.15897 34 1PY -0.04939 0.06893 -0.05196 0.03370 -0.18570 35 1PZ 0.03719 0.01592 -0.00329 0.07846 0.57960 36 12 H 1S -0.08197 -0.00216 -0.01835 0.02268 -0.03094 37 13 H 1S -0.00967 0.12482 0.00430 -0.05967 -0.02461 38 14 H 1S 0.08685 -0.10517 0.02634 0.03405 0.56628 39 15 H 1S 0.07780 0.34919 0.42208 0.13479 0.00062 40 16 H 1S 0.03604 -0.10217 0.00760 -0.05971 -0.44326 41 17 O 1S 0.01395 0.00090 -0.00848 0.01578 0.00828 42 1PX -0.03236 0.00006 0.00389 -0.02925 -0.01794 43 1PY 0.01509 -0.00383 -0.00029 0.01876 -0.00821 44 1PZ 0.01659 -0.00169 -0.00581 0.01004 -0.05396 45 18 S 1S 0.00011 -0.00733 -0.00710 0.00270 0.00361 46 1PX 0.00200 -0.00569 -0.02294 -0.02222 -0.00913 47 1PY 0.02252 0.00278 0.00946 0.00711 0.01404 48 1PZ -0.01776 -0.01779 -0.03481 -0.01380 0.01722 49 1D 0 -0.00071 0.00550 0.01246 0.01060 0.00118 50 1D+1 -0.04159 -0.09513 -0.18392 -0.14838 -0.06250 51 1D-1 0.06133 -0.03923 -0.04886 0.02844 0.12786 52 1D+2 0.03103 0.00128 -0.01976 0.04212 0.13009 53 1D-2 0.05885 0.00458 0.01528 -0.04673 0.01665 54 19 O 1S 0.00419 0.00529 0.00931 0.00256 -0.00536 55 1PX 0.00727 0.02225 0.04625 0.03904 0.01598 56 1PY -0.02153 0.00947 0.00683 -0.00598 -0.02951 57 1PZ -0.00674 -0.01108 -0.01838 -0.00311 0.01403 46 47 48 49 50 V V V V V Eigenvalues -- 0.20042 0.20221 0.20675 0.20926 0.21084 1 1 C 1S 0.45549 0.06968 0.06233 -0.05559 -0.04994 2 1PX 0.06852 -0.04603 0.02491 0.05135 -0.00854 3 1PY 0.05116 -0.06256 -0.03311 0.09627 0.03985 4 1PZ -0.00357 0.00133 -0.00698 0.00077 0.00361 5 2 C 1S -0.25832 0.00277 -0.18246 -0.25945 0.06490 6 1PX 0.14589 -0.00063 0.01529 -0.14398 -0.02465 7 1PY -0.13073 -0.06867 0.10851 0.22407 0.02640 8 1PZ -0.03836 -0.00372 0.00817 0.04196 0.01036 9 3 C 1S 0.00979 0.06786 0.04825 0.11858 0.00562 10 1PX -0.13113 0.00225 -0.11375 -0.00994 0.12627 11 1PY -0.09534 -0.01817 0.10996 -0.14763 -0.07189 12 1PZ 0.01245 -0.01416 0.02631 -0.01264 -0.04321 13 4 C 1S -0.00572 -0.02141 -0.07140 0.09666 0.01430 14 1PX 0.15149 0.03122 0.11761 -0.02877 -0.03865 15 1PY -0.07241 0.05023 0.13236 0.11363 -0.03542 16 1PZ -0.03654 0.02417 0.00177 0.01689 0.00230 17 5 C 1S 0.30427 0.06313 0.11072 -0.27072 -0.07688 18 1PX -0.10381 0.01528 -0.05880 -0.10484 0.02017 19 1PY -0.07342 0.08553 -0.08921 -0.33388 -0.06119 20 1PZ 0.01324 -0.00164 -0.00062 -0.01580 -0.00902 21 6 C 1S -0.39691 0.05313 -0.17879 -0.15664 0.06689 22 1PX -0.10785 -0.02451 0.02442 0.05997 -0.05308 23 1PY 0.07328 0.01578 -0.10258 -0.00500 0.05588 24 1PZ 0.02130 0.00771 -0.01347 -0.01038 0.01405 25 7 H 1S 0.18600 0.24690 -0.21061 0.08997 0.27109 26 8 H 1S -0.28009 -0.12159 -0.05265 0.12006 0.05332 27 9 H 1S 0.06493 -0.07433 0.24562 0.40413 -0.03577 28 10 C 1S -0.13010 -0.19643 0.12566 -0.08928 -0.36074 29 1PX -0.00378 0.06059 -0.12148 0.10821 0.02245 30 1PY 0.15935 0.15425 -0.14950 0.05603 0.13917 31 1PZ 0.04175 0.01495 0.03083 -0.01974 0.15019 32 11 C 1S 0.10277 -0.36135 -0.26216 -0.04381 -0.09892 33 1PX 0.01178 -0.03641 0.02076 0.05926 -0.07269 34 1PY 0.14770 -0.24906 -0.14539 0.02047 -0.06909 35 1PZ 0.05229 -0.18740 -0.07771 -0.00925 0.04828 36 12 H 1S -0.17609 -0.13639 -0.01725 0.48395 0.10904 37 13 H 1S 0.19748 -0.06577 0.20132 0.16084 -0.11869 38 14 H 1S -0.12316 0.28242 0.22141 0.00707 0.11332 39 15 H 1S 0.14029 0.15308 -0.06566 0.03648 0.36046 40 16 H 1S -0.15590 0.48053 0.27449 0.01189 0.05287 41 17 O 1S 0.00694 -0.00508 0.00173 -0.00833 -0.00187 42 1PX -0.00825 0.01378 -0.01147 0.00021 -0.05351 43 1PY 0.00386 0.00588 -0.03109 0.00034 0.11400 44 1PZ -0.00110 0.02863 0.02993 -0.01195 0.02248 45 18 S 1S -0.00294 -0.02083 0.01508 -0.01214 0.03701 46 1PX 0.00183 -0.04280 0.03348 -0.01944 0.02016 47 1PY -0.00572 0.00423 -0.01539 0.01460 0.00253 48 1PZ 0.00386 0.00964 -0.02737 0.01600 -0.04609 49 1D 0 0.00953 -0.01345 -0.02019 -0.00223 0.11666 50 1D+1 0.00150 -0.38321 0.41422 -0.23806 0.59336 51 1D-1 -0.07870 0.12764 0.29181 -0.06786 -0.29652 52 1D+2 0.03624 0.12688 -0.03588 0.00806 -0.07670 53 1D-2 -0.06777 -0.18248 0.33889 -0.13836 0.04819 54 19 O 1S -0.00114 -0.00043 0.00367 -0.00175 -0.00418 55 1PX 0.00088 0.09388 -0.09325 0.05301 -0.11227 56 1PY 0.02210 -0.02762 -0.06378 0.01226 0.06159 57 1PZ 0.00215 -0.00771 0.00220 -0.00295 0.03288 51 52 53 54 55 V V V V V Eigenvalues -- 0.21692 0.22033 0.22254 0.22630 0.22871 1 1 C 1S -0.01213 -0.34650 -0.07647 -0.09009 -0.00468 2 1PX 0.06369 0.25419 0.23262 -0.27798 -0.00371 3 1PY 0.04581 0.25055 -0.15942 -0.22685 -0.00926 4 1PZ -0.00668 -0.01971 -0.05252 0.02453 0.00115 5 2 C 1S 0.01553 0.01524 -0.33758 0.02234 0.00376 6 1PX 0.01225 -0.18880 0.03414 -0.04640 0.00560 7 1PY -0.02542 -0.10285 0.24122 0.33861 0.01682 8 1PZ -0.00334 0.02149 0.01457 0.03909 -0.00462 9 3 C 1S -0.01066 0.07260 -0.04646 -0.13586 -0.03012 10 1PX 0.04922 -0.04652 -0.07598 0.15371 0.00488 11 1PY -0.04117 -0.12977 -0.13910 -0.14758 -0.01265 12 1PZ -0.01756 -0.00464 0.00079 -0.04285 0.01490 13 4 C 1S 0.03333 0.08561 0.01155 0.17375 0.00908 14 1PX -0.02278 0.01751 0.10188 -0.13449 0.01610 15 1PY -0.02015 -0.00231 -0.14112 -0.13555 -0.02189 16 1PZ 0.01256 -0.00327 -0.03009 0.01072 -0.01332 17 5 C 1S -0.05759 0.22138 0.19279 -0.04456 0.01998 18 1PX 0.00712 -0.20000 0.06735 -0.04584 0.00343 19 1PY -0.06486 0.14204 0.11282 0.33114 0.01242 20 1PZ -0.01097 0.04718 0.00007 0.03836 0.00296 21 6 C 1S 0.06351 -0.21765 0.28727 0.04845 0.00426 22 1PX -0.10356 0.01250 -0.31074 0.33228 -0.00311 23 1PY 0.07446 -0.24083 -0.02750 -0.20448 -0.00938 24 1PZ 0.02509 -0.02493 0.04880 -0.07292 -0.00091 25 7 H 1S 0.20015 0.07227 -0.02040 0.07837 0.12374 26 8 H 1S 0.07941 0.53281 0.13681 -0.23580 -0.00353 27 9 H 1S -0.04463 -0.09336 0.42866 0.26125 0.00629 28 10 C 1S -0.23716 -0.06972 0.02274 -0.11231 -0.06649 29 1PX -0.05073 0.03913 0.00167 0.02973 -0.04615 30 1PY 0.10237 0.04064 0.01251 0.04833 0.09780 31 1PZ 0.05331 0.00043 -0.00238 0.03041 -0.06713 32 11 C 1S 0.17492 -0.02483 0.01046 0.07774 -0.05080 33 1PX 0.08634 0.02296 -0.01780 0.00042 -0.03423 34 1PY 0.08820 0.02481 0.03281 0.03147 0.00822 35 1PZ -0.06093 0.00444 0.00393 0.01043 0.04862 36 12 H 1S 0.10485 -0.28709 -0.21114 -0.23828 -0.02459 37 13 H 1S -0.15957 0.24876 -0.42570 0.29464 -0.00136 38 14 H 1S -0.17310 0.01320 -0.01952 -0.05307 0.04602 39 15 H 1S 0.19736 0.04369 -0.01649 0.08841 0.00048 40 16 H 1S -0.09718 0.00492 -0.01153 -0.05911 -0.00074 41 17 O 1S 0.00380 -0.00051 0.00521 -0.00188 0.01118 42 1PX 0.08837 -0.00524 -0.00554 0.00962 -0.09862 43 1PY -0.15415 -0.00104 0.00486 -0.00388 -0.00221 44 1PZ -0.02226 -0.00165 0.00915 -0.01505 0.01533 45 18 S 1S -0.02432 -0.00221 -0.00124 -0.00187 0.01071 46 1PX -0.01682 -0.00304 0.00228 -0.00419 -0.00177 47 1PY -0.04581 0.00504 -0.00185 0.00543 -0.02210 48 1PZ 0.02599 0.00382 0.00018 0.00218 -0.00253 49 1D 0 -0.12752 -0.00046 0.00643 -0.01244 0.02898 50 1D+1 0.01237 -0.00947 -0.01402 0.03449 -0.36769 51 1D-1 0.74677 0.01598 -0.07084 0.11106 -0.23852 52 1D+2 -0.07309 -0.00056 0.07421 -0.08195 -0.49389 53 1D-2 0.19949 -0.03489 -0.01648 -0.05818 0.70627 54 19 O 1S 0.00221 -0.00105 0.00021 -0.00049 -0.00033 55 1PX 0.00000 0.00345 0.00160 -0.00319 0.06051 56 1PY -0.13145 -0.00280 0.01382 -0.01865 0.03988 57 1PZ -0.01274 0.00170 -0.00105 0.00145 -0.00150 56 57 V V Eigenvalues -- 0.23395 0.26673 1 1 C 1S -0.02209 0.00197 2 1PX -0.03766 0.00219 3 1PY -0.00235 -0.00082 4 1PZ 0.00605 -0.00064 5 2 C 1S 0.03105 -0.00366 6 1PX -0.01936 0.00164 7 1PY 0.02785 -0.00316 8 1PZ 0.00534 0.00050 9 3 C 1S 0.01715 -0.00380 10 1PX 0.06952 -0.01398 11 1PY -0.02279 0.00177 12 1PZ -0.01083 -0.00317 13 4 C 1S 0.03279 0.00311 14 1PX -0.03774 0.00293 15 1PY 0.00758 0.00121 16 1PZ 0.01584 0.00303 17 5 C 1S -0.03340 0.00011 18 1PX -0.02108 0.00007 19 1PY 0.02415 0.00062 20 1PZ 0.00313 -0.00065 21 6 C 1S -0.00554 0.00033 22 1PX 0.04546 -0.00062 23 1PY -0.01735 0.00057 24 1PZ -0.00833 0.00026 25 7 H 1S 0.05128 -0.01764 26 8 H 1S -0.01127 -0.00023 27 9 H 1S -0.00122 0.00150 28 10 C 1S -0.12686 0.05774 29 1PX -0.03518 0.04085 30 1PY -0.06247 0.03147 31 1PZ -0.05626 0.02491 32 11 C 1S 0.07600 0.02283 33 1PX 0.05751 0.02413 34 1PY 0.02116 0.00300 35 1PZ -0.08244 -0.02712 36 12 H 1S 0.00394 0.00032 37 13 H 1S 0.04164 -0.00074 38 14 H 1S -0.07604 -0.01541 39 15 H 1S 0.02452 -0.01019 40 16 H 1S 0.00344 -0.00011 41 17 O 1S 0.02135 0.01627 42 1PX 0.09397 0.03484 43 1PY -0.14601 -0.07572 44 1PZ 0.07805 0.03602 45 18 S 1S -0.01076 0.06507 46 1PX -0.03920 0.05903 47 1PY -0.13721 -0.01529 48 1PZ 0.02939 0.24629 49 1D 0 0.03009 0.86967 50 1D+1 -0.05028 -0.04265 51 1D-1 -0.16992 0.14083 52 1D+2 0.78678 -0.02421 53 1D-2 0.46757 -0.00954 54 19 O 1S -0.00472 -0.13139 55 1PX 0.00883 0.00710 56 1PY 0.05441 0.00820 57 1PZ 0.00670 0.34269 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10460 2 1PX -0.05970 1.02899 3 1PY -0.03781 0.04272 1.00156 4 1PZ 0.00565 -0.00304 -0.00518 0.98389 5 2 C 1S 0.29327 0.44490 -0.19899 -0.09109 1.10919 6 1PX -0.43181 -0.46911 0.27178 0.21342 0.00642 7 1PY 0.21600 0.27059 -0.02445 -0.10785 -0.06576 8 1PZ 0.09026 0.21356 -0.10861 0.63782 -0.00803 9 3 C 1S -0.00307 -0.01933 -0.00131 0.00306 0.29619 10 1PX 0.00049 0.00661 -0.00601 -0.00241 -0.39565 11 1PY 0.00234 0.02252 0.00556 -0.00517 -0.27034 12 1PZ 0.00012 0.00102 0.00108 -0.00231 0.03995 13 4 C 1S -0.02365 -0.01051 -0.01112 0.00199 -0.00768 14 1PX 0.01493 -0.00854 0.02186 -0.04914 0.00047 15 1PY 0.00674 0.01715 -0.01418 0.02826 0.01074 16 1PZ -0.00173 -0.05101 0.02449 -0.31812 0.00150 17 5 C 1S 0.00137 -0.00812 -0.00560 0.00118 -0.02403 18 1PX 0.00003 0.00805 0.02088 0.00084 0.00062 19 1PY 0.01074 -0.00896 0.01706 0.00252 0.01665 20 1PZ 0.00097 -0.00169 -0.00141 0.00423 0.00105 21 6 C 1S 0.28864 -0.02869 0.48796 0.04892 0.00153 22 1PX 0.04197 0.11135 0.04073 0.09153 -0.00853 23 1PY -0.48680 0.04990 -0.63146 -0.12533 0.00536 24 1PZ -0.05189 0.09268 -0.12373 0.62270 0.00173 25 7 H 1S 0.00468 0.00645 -0.00106 -0.00320 -0.01316 26 8 H 1S 0.57122 -0.65109 -0.45780 0.06560 -0.01923 27 9 H 1S -0.01531 -0.01482 0.00350 0.00337 0.56862 28 10 C 1S 0.02425 0.03423 -0.01349 -0.00761 -0.02082 29 1PX -0.03342 -0.04503 0.02166 0.00739 0.02913 30 1PY 0.01300 0.02210 -0.00813 -0.00072 0.01105 31 1PZ 0.00963 0.01169 -0.00464 -0.01460 -0.00852 32 11 C 1S 0.00428 0.00263 -0.00090 0.00228 0.01961 33 1PX -0.00568 0.00037 -0.00207 0.00947 -0.03181 34 1PY -0.00754 -0.00451 -0.00065 -0.00567 -0.02490 35 1PZ -0.00007 0.00400 -0.00212 0.02647 0.00185 36 12 H 1S 0.04453 -0.00223 0.06342 0.00584 0.00917 37 13 H 1S -0.01813 -0.00158 -0.01974 -0.00101 0.04356 38 14 H 1S -0.00170 -0.00755 0.00355 -0.03483 -0.00424 39 15 H 1S 0.00132 0.00258 -0.00097 0.00309 0.00512 40 16 H 1S -0.00135 0.00611 -0.00418 0.04193 -0.00452 41 17 O 1S -0.00038 -0.00110 0.00035 0.00007 0.00494 42 1PX 0.00162 0.00076 0.00099 0.00595 0.00280 43 1PY 0.00191 0.00150 -0.00006 -0.00275 0.00557 44 1PZ -0.00146 -0.00327 0.00121 -0.00469 0.00592 45 18 S 1S 0.00057 0.00013 -0.00104 -0.00182 0.00609 46 1PX 0.00763 0.01189 -0.00389 0.00106 -0.03755 47 1PY 0.00355 0.00668 -0.00152 -0.00633 -0.01920 48 1PZ 0.00090 0.00106 0.00011 -0.00220 -0.00307 49 1D 0 -0.00068 -0.00062 0.00006 0.00295 -0.00123 50 1D+1 -0.00253 -0.00360 0.00129 0.00020 0.00946 51 1D-1 -0.00127 -0.00229 0.00086 0.00063 0.00684 52 1D+2 0.00178 0.00332 -0.00091 -0.00105 -0.00123 53 1D-2 -0.00115 -0.00183 0.00092 0.00028 0.00784 54 19 O 1S -0.00038 -0.00040 0.00013 0.00087 0.00082 55 1PX -0.00179 -0.00333 0.00121 -0.00386 0.01048 56 1PY -0.00175 -0.00313 0.00091 0.00121 0.00819 57 1PZ 0.00091 0.00058 -0.00045 -0.00462 0.00099 6 7 8 9 10 6 1PX 0.98328 7 1PY -0.00940 1.07185 8 1PZ 0.00799 0.00453 1.03697 9 3 C 1S 0.40969 0.28446 -0.03896 1.07825 10 1PX -0.37709 -0.35191 0.13727 -0.00791 0.91968 11 1PY -0.35591 -0.13028 -0.01393 0.00283 0.02070 12 1PZ 0.13487 -0.01240 0.61995 0.00267 0.00905 13 4 C 1S -0.01344 -0.01899 -0.00051 0.30994 -0.01859 14 1PX 0.00241 -0.01854 -0.00025 0.05252 0.12639 15 1PY 0.02120 0.01935 -0.00327 -0.48879 0.02343 16 1PZ 0.00521 0.00331 0.01545 -0.05178 0.09228 17 5 C 1S 0.00326 -0.01707 -0.00120 -0.00607 -0.00156 18 1PX -0.03126 0.00190 -0.04744 -0.01313 -0.00232 19 1PY 0.00177 0.00639 0.03140 0.01590 0.01815 20 1PZ -0.04969 0.02923 -0.31929 0.00410 0.00392 21 6 C 1S 0.00266 -0.01091 -0.00138 -0.02453 0.01471 22 1PX 0.01084 0.00858 -0.00328 -0.01368 -0.00503 23 1PY -0.02201 0.01704 0.00525 0.00903 -0.00970 24 1PZ -0.00652 0.00160 -0.01033 0.00180 -0.05522 25 7 H 1S -0.01586 -0.01005 -0.03358 0.00809 0.01195 26 8 H 1S 0.01631 -0.01169 -0.00329 0.04714 -0.05027 27 9 H 1S 0.05633 -0.79315 -0.08016 -0.01364 0.02479 28 10 C 1S -0.01812 0.00775 0.00395 0.24643 0.38271 29 1PX 0.02545 0.02228 -0.00682 -0.42022 -0.48404 30 1PY -0.01112 -0.00486 0.00797 0.23600 0.32850 31 1PZ -0.01570 0.00471 -0.04033 0.10583 0.15904 32 11 C 1S 0.02511 0.01984 -0.00059 -0.00338 -0.00251 33 1PX -0.03993 -0.03200 0.00746 0.02474 0.00854 34 1PY -0.03106 -0.02145 0.00085 0.01150 -0.01405 35 1PZ 0.00082 0.00287 -0.00908 -0.00386 -0.00939 36 12 H 1S -0.00062 0.00457 0.00019 0.04592 -0.00001 37 13 H 1S -0.05525 0.02842 0.01168 0.00695 -0.00754 38 14 H 1S -0.00460 -0.00469 0.00340 0.02398 0.00275 39 15 H 1S 0.01694 0.00047 0.06253 0.00976 0.00553 40 16 H 1S -0.00639 -0.00399 -0.00293 0.01933 -0.01179 41 17 O 1S 0.00632 0.00599 -0.00424 -0.01312 -0.00982 42 1PX 0.00311 0.00021 -0.00426 0.02067 0.00404 43 1PY 0.00466 0.00141 -0.00271 0.01697 0.02426 44 1PZ 0.00772 0.00686 -0.00337 -0.02492 -0.01957 45 18 S 1S 0.00699 0.00244 -0.00508 0.01517 0.01949 46 1PX -0.03385 -0.02166 0.03531 0.00204 0.00146 47 1PY -0.02326 -0.01549 0.01924 0.01766 0.03229 48 1PZ -0.00508 0.00100 -0.00742 -0.00278 0.00287 49 1D 0 0.00044 -0.00193 0.00702 -0.00402 -0.01103 50 1D+1 0.00903 0.00480 -0.00532 -0.00719 -0.01067 51 1D-1 0.00795 0.00431 -0.00249 -0.00904 -0.01104 52 1D+2 -0.00422 -0.00241 0.00258 0.01547 0.03088 53 1D-2 0.00707 0.00521 -0.00685 -0.00579 -0.00589 54 19 O 1S 0.00122 0.00015 0.00171 -0.00166 -0.00263 55 1PX 0.00915 0.00537 -0.00988 0.01112 0.01038 56 1PY 0.00957 0.00791 -0.01033 -0.01523 -0.01607 57 1PZ 0.00016 0.00052 -0.00544 0.01159 0.01612 11 12 13 14 15 11 1PY 0.93782 12 1PZ -0.00276 0.96117 13 4 C 1S 0.49009 0.04496 1.10259 14 1PX 0.06407 0.09205 0.02063 0.97858 15 1PY -0.60538 -0.12286 0.01067 -0.00239 0.98096 16 1PZ -0.12981 0.63781 -0.00636 0.00697 -0.00363 17 5 C 1S -0.00281 -0.00024 0.29555 -0.43055 0.19542 18 1PX -0.01256 0.00126 0.44175 -0.47055 0.26774 19 1PY 0.01234 -0.00317 -0.20888 0.26962 -0.01940 20 1PZ 0.00451 0.01029 -0.09390 0.20516 -0.10843 21 6 C 1S -0.00436 -0.00267 -0.00106 0.00384 -0.00014 22 1PX -0.00601 -0.05324 -0.01664 0.01363 -0.01912 23 1PY -0.01918 0.03012 -0.00092 0.00968 0.00505 24 1PZ 0.03016 -0.31555 0.00384 -0.00438 0.00569 25 7 H 1S -0.01910 0.02141 0.03094 -0.00482 -0.04174 26 8 H 1S -0.03647 0.00499 0.00667 -0.00643 -0.00201 27 9 H 1S 0.00256 -0.00288 0.04511 0.00756 -0.05910 28 10 C 1S -0.18696 -0.07746 -0.00863 -0.00095 0.02371 29 1PX 0.30231 0.14678 0.02298 0.01812 -0.02534 30 1PY -0.07318 -0.07165 -0.01981 0.01293 0.04037 31 1PZ -0.07700 0.11370 -0.00264 -0.00556 0.01483 32 11 C 1S -0.00898 -0.00487 0.24827 0.35402 0.25425 33 1PX 0.03916 -0.01332 -0.35920 -0.36047 -0.35427 34 1PY 0.02068 0.01337 -0.32997 -0.41781 -0.21818 35 1PZ -0.00298 -0.03912 0.00672 0.01520 0.00661 36 12 H 1S 0.05894 0.00537 -0.01541 0.02654 -0.00391 37 13 H 1S 0.00275 0.00136 0.04616 -0.05607 0.02640 38 14 H 1S 0.03345 0.06039 -0.01032 -0.02193 -0.00273 39 15 H 1S -0.00540 -0.04288 0.01267 0.01193 -0.02218 40 16 H 1S 0.03125 -0.06339 -0.01425 -0.01701 -0.01584 41 17 O 1S -0.00718 0.00194 0.01814 0.01294 0.02637 42 1PX 0.02011 -0.00484 0.05671 0.06318 0.04680 43 1PY -0.01680 -0.00095 0.04592 0.04078 0.04396 44 1PZ -0.00717 0.01129 0.00956 0.00026 0.01453 45 18 S 1S -0.01884 -0.00771 -0.00619 -0.00335 0.00048 46 1PX -0.01844 -0.01748 0.03021 0.02371 -0.00706 47 1PY 0.00424 0.00618 -0.00711 -0.00266 -0.02401 48 1PZ -0.00199 0.00749 0.01018 0.00716 0.01013 49 1D 0 0.00588 -0.00383 -0.00387 -0.00392 -0.00735 50 1D+1 0.00794 0.00304 -0.01144 -0.01082 0.00066 51 1D-1 0.00051 0.00215 0.00690 0.00731 0.01002 52 1D+2 -0.01067 -0.00217 -0.00175 0.00039 0.00376 53 1D-2 0.00411 0.00472 0.00550 0.00849 0.01275 54 19 O 1S 0.00299 -0.00100 -0.00218 -0.00121 -0.00228 55 1PX 0.00140 0.00635 -0.01005 -0.01173 0.00440 56 1PY 0.00016 0.00484 0.00179 0.00084 0.00718 57 1PZ -0.01270 0.00316 0.00044 -0.00082 0.00487 16 17 18 19 20 16 1PZ 1.03063 17 5 C 1S 0.08940 1.10518 18 1PX 0.20850 -0.00880 0.97016 19 1PY -0.10781 0.06901 -0.00077 1.06471 20 1PZ 0.60181 0.00663 0.00537 0.00519 1.00211 21 6 C 1S -0.00053 0.29318 -0.39591 -0.28783 0.03728 22 1PX -0.00739 0.41135 -0.37903 -0.35575 0.13973 23 1PY 0.00128 0.27428 -0.35774 -0.13484 -0.01776 24 1PZ -0.02083 -0.04264 0.13915 -0.01865 0.65822 25 7 H 1S -0.04578 -0.00368 -0.00529 0.00304 -0.00113 26 8 H 1S 0.00076 0.04379 -0.05037 -0.03777 0.00428 27 9 H 1S -0.00706 0.01019 0.00151 -0.00538 -0.00071 28 10 C 1S 0.00175 0.01963 0.02686 -0.01568 -0.00707 29 1PX -0.01296 -0.03537 -0.05022 0.02580 0.00501 30 1PY 0.00734 0.01957 0.02523 -0.01245 -0.00845 31 1PZ -0.04615 0.00657 0.00778 -0.00445 -0.01164 32 11 C 1S -0.02756 -0.02937 -0.02727 -0.00729 -0.00026 33 1PX 0.04351 0.00448 -0.00684 -0.00857 -0.01362 34 1PY 0.02497 0.01099 0.03345 -0.00554 0.00286 35 1PZ 0.13420 0.00632 0.00345 0.00554 -0.03566 36 12 H 1S -0.00411 0.56901 -0.05602 0.79305 0.08486 37 13 H 1S 0.01180 -0.01949 0.01196 0.01439 -0.00009 38 14 H 1S -0.02553 -0.00583 0.00562 -0.00119 0.04893 39 15 H 1S 0.06663 -0.00007 0.00073 -0.00043 0.00413 40 16 H 1S 0.03479 0.00307 -0.00289 0.00326 -0.06021 41 17 O 1S 0.00276 0.01040 0.01409 -0.00081 -0.00160 42 1PX -0.01208 -0.04427 -0.05227 0.01575 -0.00197 43 1PY 0.00151 0.00481 0.00751 0.00023 0.00329 44 1PZ -0.01429 0.01663 0.02013 -0.00275 0.00025 45 18 S 1S -0.00168 0.00973 0.01312 -0.00546 0.00271 46 1PX 0.02421 -0.00154 -0.00332 0.00451 0.00012 47 1PY 0.01035 -0.00398 -0.00396 -0.00207 0.00607 48 1PZ -0.00331 -0.00079 -0.00045 0.00125 0.00104 49 1D 0 0.00805 -0.00224 -0.00315 0.00082 -0.00191 50 1D+1 -0.00454 -0.00068 -0.00045 -0.00056 0.00006 51 1D-1 0.00044 0.00245 0.00256 0.00044 -0.00070 52 1D+2 0.00620 0.00382 0.00490 -0.00171 -0.00078 53 1D-2 -0.00680 -0.00296 -0.00404 0.00094 -0.00088 54 19 O 1S 0.00041 -0.00082 -0.00128 0.00023 -0.00078 55 1PX -0.01109 -0.00093 0.00005 -0.00111 0.00353 56 1PY -0.00706 0.00458 0.00484 -0.00021 -0.00316 57 1PZ -0.00507 0.00475 0.00712 -0.00268 0.00430 21 22 23 24 25 21 6 C 1S 1.10439 22 1PX -0.06463 1.04546 23 1PY 0.02737 -0.03541 0.99291 24 1PZ 0.01239 -0.00787 0.00407 1.01526 25 7 H 1S -0.00080 0.00298 -0.00364 0.02546 0.80710 26 8 H 1S -0.01865 -0.00378 0.02095 0.00325 -0.00332 27 9 H 1S 0.04433 0.00652 -0.06315 -0.00695 0.01894 28 10 C 1S 0.00461 0.00293 0.00175 -0.00012 0.50645 29 1PX -0.00648 0.00004 0.00172 0.00459 0.02647 30 1PY 0.00651 0.00297 0.00009 -0.00456 -0.72925 31 1PZ 0.00218 0.00653 -0.00192 0.03070 0.39297 32 11 C 1S 0.02606 0.03456 0.02122 -0.00530 0.00513 33 1PX -0.02561 -0.03033 -0.02191 -0.00248 -0.00387 34 1PY -0.02379 -0.03304 -0.02110 0.00805 -0.00004 35 1PZ -0.00098 -0.00404 0.00018 -0.01017 0.00095 36 12 H 1S -0.01604 -0.01554 -0.00817 0.00265 0.00588 37 13 H 1S 0.57158 -0.70784 0.33747 0.14696 0.00044 38 14 H 1S 0.00177 0.00272 0.00027 0.00170 0.00518 39 15 H 1S -0.00082 -0.00799 0.00443 -0.04346 0.04165 40 16 H 1S -0.00031 -0.00107 -0.00088 -0.00256 0.00846 41 17 O 1S -0.00059 -0.00153 0.00005 0.00201 0.01609 42 1PX 0.01179 0.01750 0.00959 0.00149 -0.00496 43 1PY 0.00320 0.00313 0.00243 0.00055 -0.05053 44 1PZ -0.00302 -0.00374 -0.00197 0.00620 0.01049 45 18 S 1S -0.00100 -0.00168 -0.00121 0.00178 0.00574 46 1PX 0.00160 -0.00224 0.00154 -0.02170 0.01588 47 1PY 0.00129 -0.00004 0.00017 -0.00996 -0.04677 48 1PZ 0.00065 0.00126 0.00024 0.00497 0.02611 49 1D 0 -0.00022 -0.00079 0.00028 -0.00486 -0.02170 50 1D+1 -0.00064 0.00007 -0.00038 0.00361 -0.01963 51 1D-1 -0.00026 -0.00021 0.00019 0.00088 -0.00976 52 1D+2 0.00032 -0.00072 -0.00030 -0.00213 -0.02860 53 1D-2 0.00107 0.00251 0.00104 0.00367 0.00694 54 19 O 1S -0.00006 -0.00004 0.00009 -0.00103 -0.00444 55 1PX -0.00017 0.00109 -0.00058 0.00773 -0.00411 56 1PY -0.00131 -0.00049 -0.00064 0.00670 0.02750 57 1PZ -0.00018 -0.00020 -0.00077 0.00396 0.00916 26 27 28 29 30 26 8 H 1S 0.85440 27 9 H 1S -0.01353 0.84794 28 10 C 1S -0.00736 -0.01376 1.13369 29 1PX 0.01274 0.01280 0.06712 1.11262 30 1PY -0.00525 -0.01281 0.00227 0.04425 1.16916 31 1PZ -0.00329 -0.00640 0.00384 0.01374 -0.02041 32 11 C 1S 0.00597 -0.00689 -0.02251 -0.01159 -0.02271 33 1PX -0.00786 0.01209 -0.01140 -0.04207 -0.00734 34 1PY -0.00585 0.00939 0.02419 0.01128 0.02059 35 1PZ 0.00016 -0.00089 0.00886 0.01555 0.00917 36 12 H 1S -0.01322 0.00935 -0.00883 0.01193 -0.01014 37 13 H 1S -0.01248 -0.01237 0.00541 -0.00953 0.00347 38 14 H 1S 0.00015 0.00542 0.00373 -0.00064 -0.00275 39 15 H 1S 0.00067 0.00442 0.50515 0.06079 -0.12059 40 16 H 1S -0.00038 0.00383 -0.00218 -0.00606 -0.00327 41 17 O 1S 0.00114 -0.00188 0.01047 0.02179 -0.00271 42 1PX 0.00193 0.00240 0.03698 0.05330 0.02403 43 1PY 0.00044 -0.00134 0.04539 0.06968 0.07181 44 1PZ 0.00136 -0.00196 0.01864 0.02050 -0.01148 45 18 S 1S 0.00036 -0.00052 0.07589 0.15529 0.11655 46 1PX -0.00735 -0.00653 -0.36025 -0.48471 -0.41064 47 1PY -0.00484 0.00042 -0.18647 -0.29823 -0.10551 48 1PZ -0.00050 -0.00149 -0.05329 -0.08104 -0.05781 49 1D 0 0.00012 0.00088 -0.03152 -0.04538 -0.02772 50 1D+1 0.00190 0.00198 0.07733 0.12228 0.09629 51 1D-1 0.00145 0.00018 0.04424 0.07748 0.04334 52 1D+2 -0.00140 -0.00070 0.01792 0.00273 0.06293 53 1D-2 0.00151 0.00066 0.07733 0.11974 0.06804 54 19 O 1S 0.00024 0.00042 0.00685 0.00936 0.00574 55 1PX 0.00205 0.00215 0.12090 0.16783 0.13215 56 1PY 0.00216 -0.00033 0.06293 0.08505 0.02727 57 1PZ -0.00028 -0.00091 0.01763 0.04096 0.03522 31 32 33 34 35 31 1PZ 1.19151 32 11 C 1S -0.01298 1.09745 33 1PX -0.01427 -0.05985 0.82955 34 1PY 0.01568 0.09349 0.06068 0.99120 35 1PZ 0.00913 0.04513 0.09526 -0.05474 1.10128 36 12 H 1S -0.00372 -0.01433 0.00703 0.01975 0.00288 37 13 H 1S 0.00204 -0.00904 0.00631 0.01010 0.00116 38 14 H 1S -0.00178 0.52290 -0.14211 0.60312 -0.54104 39 15 H 1S -0.81380 0.00295 0.00199 -0.00261 -0.00712 40 16 H 1S 0.00564 0.52934 0.18427 0.27465 0.75197 41 17 O 1S 0.01524 0.08067 0.25119 -0.13895 -0.09727 42 1PX 0.01652 -0.34190 -0.50300 0.38280 0.26295 43 1PY 0.01589 0.12001 0.26649 -0.00570 -0.10879 44 1PZ -0.00394 0.14207 0.30857 -0.17078 -0.01908 45 18 S 1S 0.07006 0.05130 0.08957 -0.04452 -0.04582 46 1PX -0.20388 0.00306 0.04375 -0.02802 -0.01201 47 1PY -0.11019 0.02519 -0.04046 0.04690 -0.02155 48 1PZ 0.08112 -0.01635 -0.00183 -0.01068 0.00488 49 1D 0 -0.07309 -0.01106 -0.02772 0.01980 0.01499 50 1D+1 0.00780 -0.00563 -0.02093 0.01576 0.00603 51 1D-1 -0.00322 0.00649 0.04131 -0.03250 -0.01053 52 1D+2 0.01103 0.00608 0.02296 -0.01706 -0.00566 53 1D-2 0.04935 -0.01563 -0.02289 0.02035 0.00629 54 19 O 1S -0.02214 -0.00558 -0.01221 0.00627 0.00411 55 1PX 0.06570 0.00430 -0.01896 0.01524 0.00421 56 1PY 0.03759 0.00126 0.04754 -0.04204 -0.01056 57 1PZ 0.06016 0.02789 0.04876 -0.02346 -0.02267 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S -0.01330 0.85082 38 14 H 1S 0.01411 -0.00094 0.84477 39 15 H 1S 0.00183 0.00064 0.00902 0.80515 40 16 H 1S 0.00917 0.00099 0.00189 -0.00912 0.85289 41 17 O 1S 0.00120 0.00160 -0.01383 -0.00198 0.01898 42 1PX -0.00808 -0.00945 0.01202 0.00415 -0.01657 43 1PY -0.00254 -0.00001 0.00909 0.00100 -0.02771 44 1PZ 0.00246 0.00284 0.00723 0.01694 -0.08304 45 18 S 1S -0.00046 0.00206 0.01624 -0.01020 0.00016 46 1PX 0.00289 0.00009 -0.04210 -0.00057 -0.00834 47 1PY 0.00040 -0.00036 0.09958 -0.00595 -0.00674 48 1PZ -0.00033 -0.00011 -0.01414 -0.06227 -0.02270 49 1D 0 0.00038 -0.00043 -0.00216 0.04201 0.02035 50 1D+1 -0.00053 -0.00022 0.01038 0.02000 0.00303 51 1D-1 -0.00003 0.00015 -0.02605 0.01720 -0.00553 52 1D+2 -0.00076 0.00085 -0.01633 -0.00765 0.00580 53 1D-2 -0.00144 -0.00100 -0.00252 -0.00393 -0.00325 54 19 O 1S 0.00008 -0.00020 0.00255 0.02156 0.00848 55 1PX -0.00120 -0.00018 0.00945 -0.01860 -0.00168 56 1PY 0.00021 0.00073 -0.03478 -0.01115 0.01412 57 1PZ -0.00053 0.00112 0.00403 -0.05570 -0.01568 41 42 43 44 45 41 17 O 1S 1.86818 42 1PX 0.15669 1.47904 43 1PY 0.06992 0.21927 1.52062 44 1PZ -0.16278 0.17526 0.11325 1.70440 45 18 S 1S 0.00017 0.06515 -0.15032 0.07045 1.83092 46 1PX -0.08904 0.10826 0.31256 -0.15065 0.27531 47 1PY 0.23174 0.16204 -0.50545 0.37398 -0.09211 48 1PZ -0.08659 -0.01419 0.21310 0.14653 -0.20134 49 1D 0 0.01805 -0.04469 -0.01958 -0.16084 -0.04027 50 1D+1 0.02478 -0.03098 -0.10508 0.01763 -0.08215 51 1D-1 -0.06175 -0.02296 0.20659 -0.03795 0.02718 52 1D+2 -0.03629 -0.07248 0.08544 -0.10799 0.02001 53 1D-2 -0.00086 0.07266 0.13315 -0.03990 -0.01690 54 19 O 1S 0.02023 -0.00662 -0.02959 -0.04518 0.08299 55 1PX 0.03590 -0.03768 -0.11413 0.07135 -0.10418 56 1PY -0.10267 -0.03088 0.16924 -0.15753 0.02278 57 1PZ -0.03009 0.03268 -0.01494 0.12700 -0.24471 46 47 48 49 50 46 1PX 1.04361 47 1PY -0.02067 0.76799 48 1PZ -0.13807 0.05230 0.78723 49 1D 0 -0.00753 0.00888 0.19062 0.08238 50 1D+1 -0.07444 0.00608 0.03974 0.00676 0.10890 51 1D-1 0.00394 -0.00063 0.00334 -0.00658 -0.00582 52 1D+2 0.01462 -0.07189 -0.00858 0.00482 -0.00223 53 1D-2 -0.06485 -0.06993 0.01410 -0.00549 0.02007 54 19 O 1S 0.00503 0.01719 0.35343 0.07075 0.00864 55 1PX 0.39034 -0.02107 0.01216 -0.02417 0.37663 56 1PY -0.01855 0.51829 -0.08325 -0.02545 -0.00542 57 1PZ 0.11079 -0.10773 -0.78875 -0.26673 -0.06305 51 52 53 54 55 51 1D-1 0.10135 52 1D+2 0.02902 0.02244 53 1D-2 0.03987 0.01354 0.03930 54 19 O 1S 0.00144 -0.00080 -0.00072 1.88527 55 1PX -0.00071 0.00620 0.05193 0.00980 1.77376 56 1PY 0.35519 0.06284 0.09243 0.01258 0.01678 57 1PZ -0.00989 -0.00176 -0.00839 0.27198 -0.06610 56 57 56 1PY 1.70570 57 1PZ 0.00148 1.32686 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10460 2 1PX 0.00000 1.02899 3 1PY 0.00000 0.00000 1.00156 4 1PZ 0.00000 0.00000 0.00000 0.98389 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10919 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 0.98328 7 1PY 0.00000 1.07185 8 1PZ 0.00000 0.00000 1.03697 9 3 C 1S 0.00000 0.00000 0.00000 1.07825 10 1PX 0.00000 0.00000 0.00000 0.00000 0.91968 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 0.93782 12 1PZ 0.00000 0.96117 13 4 C 1S 0.00000 0.00000 1.10259 14 1PX 0.00000 0.00000 0.00000 0.97858 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98096 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1.03063 17 5 C 1S 0.00000 1.10518 18 1PX 0.00000 0.00000 0.97016 19 1PY 0.00000 0.00000 0.00000 1.06471 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00211 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 6 C 1S 1.10439 22 1PX 0.00000 1.04546 23 1PY 0.00000 0.00000 0.99291 24 1PZ 0.00000 0.00000 0.00000 1.01526 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.80710 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 8 H 1S 0.85440 27 9 H 1S 0.00000 0.84794 28 10 C 1S 0.00000 0.00000 1.13369 29 1PX 0.00000 0.00000 0.00000 1.11262 30 1PY 0.00000 0.00000 0.00000 0.00000 1.16916 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1PZ 1.19151 32 11 C 1S 0.00000 1.09745 33 1PX 0.00000 0.00000 0.82955 34 1PY 0.00000 0.00000 0.00000 0.99120 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.10128 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 12 H 1S 0.85236 37 13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.84477 39 15 H 1S 0.00000 0.00000 0.00000 0.80515 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85289 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 17 O 1S 1.86818 42 1PX 0.00000 1.47904 43 1PY 0.00000 0.00000 1.52062 44 1PZ 0.00000 0.00000 0.00000 1.70440 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.83092 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1PX 1.04361 47 1PY 0.00000 0.76799 48 1PZ 0.00000 0.00000 0.78723 49 1D 0 0.00000 0.00000 0.00000 0.08238 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.10890 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1D-1 0.10135 52 1D+2 0.00000 0.02244 53 1D-2 0.00000 0.00000 0.03930 54 19 O 1S 0.00000 0.00000 0.00000 1.88527 55 1PX 0.00000 0.00000 0.00000 0.00000 1.77376 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 1.70570 57 1PZ 0.00000 1.32686 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98328 7 1PY 1.07185 8 1PZ 1.03697 9 3 C 1S 1.07825 10 1PX 0.91968 11 1PY 0.93782 12 1PZ 0.96117 13 4 C 1S 1.10259 14 1PX 0.97858 15 1PY 0.98096 16 1PZ 1.03063 17 5 C 1S 1.10518 18 1PX 0.97016 19 1PY 1.06471 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99291 24 1PZ 1.01526 25 7 H 1S 0.80710 26 8 H 1S 0.85440 27 9 H 1S 0.84794 28 10 C 1S 1.13369 29 1PX 1.11262 30 1PY 1.16916 31 1PZ 1.19151 32 11 C 1S 1.09745 33 1PX 0.82955 34 1PY 0.99120 35 1PZ 1.10128 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.84477 39 15 H 1S 0.80515 40 16 H 1S 0.85289 41 17 O 1S 1.86818 42 1PX 1.47904 43 1PY 1.52062 44 1PZ 1.70440 45 18 S 1S 1.83092 46 1PX 1.04361 47 1PY 0.76799 48 1PZ 0.78723 49 1D 0 0.08238 50 1D+1 0.10890 51 1D-1 0.10135 52 1D+2 0.02244 53 1D-2 0.03930 54 19 O 1S 1.88527 55 1PX 1.77376 56 1PY 1.70570 57 1PZ 1.32686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201288 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092754 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807098 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019477 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844766 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805152 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852890 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572235 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784116 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.691589 Mulliken charges: 1 1 C -0.119034 2 C -0.201288 3 C 0.103070 4 C -0.092754 5 C -0.142168 6 C -0.158011 7 H 0.192902 8 H 0.145595 9 H 0.152065 10 C -0.606978 11 C -0.019477 12 H 0.147644 13 H 0.149182 14 H 0.155234 15 H 0.194848 16 H 0.147110 17 O -0.572235 18 S 1.215884 19 O -0.691589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049223 3 C 0.103070 4 C -0.092754 5 C 0.005476 6 C -0.008830 10 C -0.219228 11 C 0.282867 17 O -0.572235 18 S 1.215884 19 O -0.691589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4422 Y= -0.9274 Z= -2.6643 Tot= 3.1683 N-N= 3.431234462394D+02 E-N=-6.145779786545D+02 KE=-3.440769081562D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938731 2 O -1.103574 -1.088997 3 O -1.065811 -0.917319 4 O -1.003195 -0.996262 5 O -0.980778 -0.942756 6 O -0.920395 -0.884438 7 O -0.861070 -0.837724 8 O -0.810155 -0.726946 9 O -0.785168 -0.775381 10 O -0.706046 -0.673638 11 O -0.649435 -0.581850 12 O -0.616400 -0.549609 13 O -0.590189 -0.545410 14 O -0.587719 -0.554703 15 O -0.572347 -0.572010 16 O -0.545467 -0.494894 17 O -0.535344 -0.463339 18 O -0.526526 -0.505353 19 O -0.515157 -0.451711 20 O -0.487797 -0.437053 21 O -0.474578 -0.430443 22 O -0.468024 -0.415079 23 O -0.450905 -0.407470 24 O -0.445708 -0.378482 25 O -0.409661 -0.292056 26 O -0.396659 -0.290022 27 O -0.359012 -0.392933 28 O -0.348010 -0.387054 29 O -0.328906 -0.272184 30 V 0.004053 -0.286047 31 V 0.005500 -0.279952 32 V 0.010261 -0.112223 33 V 0.026745 -0.144372 34 V 0.049450 -0.127088 35 V 0.090081 -0.244027 36 V 0.111623 -0.130464 37 V 0.123307 -0.211518 38 V 0.137213 -0.203392 39 V 0.161653 -0.226206 40 V 0.170560 -0.208459 41 V 0.174441 -0.172416 42 V 0.178261 -0.223512 43 V 0.180069 -0.225855 44 V 0.185533 -0.201710 45 V 0.192956 -0.249394 46 V 0.200423 -0.249355 47 V 0.202210 -0.236714 48 V 0.206750 -0.196388 49 V 0.209258 -0.238111 50 V 0.210840 -0.180768 51 V 0.216918 -0.144839 52 V 0.220325 -0.229987 53 V 0.222541 -0.228576 54 V 0.226302 -0.190803 55 V 0.228712 -0.123000 56 V 0.233952 -0.106311 57 V 0.266728 -0.032245 Total kinetic energy from orbitals=-3.440769081562D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|VHP115|17-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.1910245225,0.219747213 6,0.1197118558|C,-1.0716742722,-0.148616171,0.579475093|C,-2.161675795 2,0.7388805215,0.484423526|C,-1.9637801152,2.0092868716,-0.0816844692| C,-0.6859142416,2.3704954188,-0.5445204037|C,0.3863047829,1.4859385958 ,-0.4445321019|H,-3.62036228,-0.7998834208,0.8511985069|H,1.0243572219 ,-0.4766869325,0.1972502193|H,-1.2177186,-1.1358235491,1.0149611558|C, -3.4771570144,0.2860829706,1.0191539958|C,-3.0608546899,3.0235132837,- 0.2647425662|H,-0.5311098534,3.3534223762,-0.9891127477|H,1.3707430468 ,1.7770280291,-0.8057331111|H,-2.7786092472,4.0163215373,0.1466340918| H,-3.5042870575,0.4353781643,2.1183275114|H,-3.3175006434,3.1299873551 ,-1.3414100171|O,-4.2643508498,2.7340772582,0.4455245369|S,-4.90138772 5,1.1771669435,0.3117812202|O,-5.0012609991,0.8020156941,-1.0998412961 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=3.805e-009|RMS F=2.478e-005|Dipole=0.5964756,-0.0791855,1.0916796|PG=C01 [X(C8H8O2S1) ]||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 16:11:37 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1910245225,0.2197472136,0.1197118558 C,0,-1.0716742722,-0.148616171,0.579475093 C,0,-2.1616757952,0.7388805215,0.484423526 C,0,-1.9637801152,2.0092868716,-0.0816844692 C,0,-0.6859142416,2.3704954188,-0.5445204037 C,0,0.3863047829,1.4859385958,-0.4445321019 H,0,-3.62036228,-0.7998834208,0.8511985069 H,0,1.0243572219,-0.4766869325,0.1972502193 H,0,-1.2177186,-1.1358235491,1.0149611558 C,0,-3.4771570144,0.2860829706,1.0191539958 C,0,-3.0608546899,3.0235132837,-0.2647425662 H,0,-0.5311098534,3.3534223762,-0.9891127477 H,0,1.3707430468,1.7770280291,-0.8057331111 H,0,-2.7786092472,4.0163215373,0.1466340918 H,0,-3.5042870575,0.4353781643,2.1183275114 H,0,-3.3175006434,3.1299873551,-1.3414100171 O,0,-4.2643508498,2.7340772582,0.4455245369 S,0,-4.901387725,1.1771669435,0.3117812202 O,0,-5.0012609991,0.8020156941,-1.0998412961 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.1096 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.8229 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.4271 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6875 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9024 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0659 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0316 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5522 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6281 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2009 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.858 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9311 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5316 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7561 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6918 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8297 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6689 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5013 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7157 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1254 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1587 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9401 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 109.6397 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 113.6945 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 106.1904 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 108.6183 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 107.4296 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.8323 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 110.5178 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 114.6739 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 109.3638 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 102.191 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 107.8595 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 117.7764 calculate D2E/DX2 analytically ! ! A32 A(10,18,17) 97.1983 calculate D2E/DX2 analytically ! ! A33 A(10,18,19) 107.5899 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 109.7907 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0137 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8408 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8658 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0387 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0896 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.936 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7899 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0565 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0345 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.9173 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8615 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2557 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1301 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.4247 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.9533 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.7522 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -35.2724 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 81.6992 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -158.0407 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 145.8895 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -97.1389 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 23.1212 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.2089 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6629 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.6219 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2499 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 129.2174 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -108.6888 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 13.4709 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -52.4435 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 69.6503 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -168.19 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1882 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9654 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6838 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1625 calculate D2E/DX2 analytically ! ! D37 D(3,10,18,17) -45.6212 calculate D2E/DX2 analytically ! ! D38 D(3,10,18,19) 67.8354 calculate D2E/DX2 analytically ! ! D39 D(7,10,18,17) -169.6558 calculate D2E/DX2 analytically ! ! D40 D(7,10,18,19) -56.1993 calculate D2E/DX2 analytically ! ! D41 D(15,10,18,17) 75.8781 calculate D2E/DX2 analytically ! ! D42 D(15,10,18,19) -170.6654 calculate D2E/DX2 analytically ! ! D43 D(4,11,17,18) -48.6256 calculate D2E/DX2 analytically ! ! D44 D(14,11,17,18) -169.8204 calculate D2E/DX2 analytically ! ! D45 D(16,11,17,18) 74.9657 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,10) 61.0417 calculate D2E/DX2 analytically ! ! D47 D(11,17,18,19) -50.6227 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191025 0.219747 0.119712 2 6 0 -1.071674 -0.148616 0.579475 3 6 0 -2.161676 0.738881 0.484424 4 6 0 -1.963780 2.009287 -0.081684 5 6 0 -0.685914 2.370495 -0.544520 6 6 0 0.386305 1.485939 -0.444532 7 1 0 -3.620362 -0.799883 0.851199 8 1 0 1.024357 -0.476687 0.197250 9 1 0 -1.217719 -1.135824 1.014961 10 6 0 -3.477157 0.286083 1.019154 11 6 0 -3.060855 3.023513 -0.264743 12 1 0 -0.531110 3.353422 -0.989113 13 1 0 1.370743 1.777028 -0.805733 14 1 0 -2.778609 4.016322 0.146634 15 1 0 -3.504287 0.435378 2.118328 16 1 0 -3.317501 3.129987 -1.341410 17 8 0 -4.264351 2.734077 0.445525 18 16 0 -4.901388 1.177167 0.311781 19 8 0 -5.001261 0.802016 -1.099841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.436742 1.408825 0.000000 4 C 2.808237 2.426835 1.404839 0.000000 5 C 2.415770 2.785337 2.428737 1.406282 0.000000 6 C 1.399909 2.417863 2.813052 2.434841 1.393590 7 H 4.012654 2.644578 2.151763 3.392046 4.539859 8 H 1.088796 2.155707 3.422116 3.897029 3.403190 9 H 2.150256 1.088832 2.164957 3.413350 3.874154 10 C 3.777427 2.483672 1.490454 2.543931 3.818493 11 C 4.310873 3.838222 2.566967 1.505237 2.478921 12 H 3.401601 3.875171 3.415536 2.163948 1.089850 13 H 2.161783 3.404748 3.901312 3.420122 2.156450 14 H 4.820106 4.521912 3.352063 2.178133 2.750602 15 H 4.206696 2.937128 2.136436 3.112941 4.333435 16 H 4.786870 4.413930 3.222886 2.162276 2.852562 17 O 5.126244 4.303609 2.898890 2.468987 3.730629 18 S 5.185191 4.061535 2.779914 3.078437 4.464023 19 O 5.365275 4.377837 3.252249 3.423512 4.625011 6 7 8 9 10 6 C 0.000000 7 H 4.791376 0.000000 8 H 2.161225 4.701651 0.000000 9 H 3.402447 2.431537 2.475887 0.000000 10 C 4.302135 1.108170 4.639070 2.669625 0.000000 11 C 3.778805 4.022031 5.399425 4.725979 3.052085 12 H 2.150747 5.493649 4.300776 4.963978 4.703286 13 H 1.088264 5.856366 2.491022 4.301135 5.390294 14 H 4.094996 4.939716 5.886615 5.452978 3.894090 15 H 4.775838 1.773404 5.003101 2.985714 1.109598 16 H 4.150357 4.510337 5.850411 5.306478 3.699398 17 O 4.896800 3.614992 6.192017 4.958060 2.634654 18 S 5.350424 2.416759 6.153276 4.406110 1.822866 19 O 5.470196 2.877415 6.294887 4.747926 2.660680 11 12 13 14 15 11 C 0.000000 12 H 2.652011 0.000000 13 H 4.635241 2.477033 0.000000 14 H 1.111108 2.603960 4.810256 0.000000 15 H 3.545998 5.197206 5.840897 4.151787 0.000000 16 H 1.111943 2.817447 4.908877 1.813909 4.389259 17 O 1.427114 4.047081 5.851143 1.985174 2.942785 18 S 2.670007 5.052499 6.399086 3.548839 2.401198 19 O 3.065553 5.148222 6.452874 4.101907 3.568188 16 17 18 19 16 H 0.000000 17 O 2.060681 0.000000 18 S 3.009194 1.687505 0.000000 19 O 2.883202 2.581483 1.464033 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958286 -0.860116 0.128786 2 6 0 -1.719081 -1.443549 -0.127063 3 6 0 -0.559195 -0.652486 -0.243991 4 6 0 -0.662680 0.741130 -0.100123 5 6 0 -1.917706 1.319830 0.159966 6 6 0 -3.059478 0.528736 0.272300 7 1 0 0.770151 -2.332976 -0.046811 8 1 0 -3.846462 -1.483404 0.218961 9 1 0 -1.646503 -2.524576 -0.235081 10 6 0 0.727491 -1.342883 -0.542730 11 6 0 0.512617 1.678874 -0.171196 12 1 0 -1.999659 2.400224 0.277455 13 1 0 -4.025344 0.988144 0.473211 14 1 0 0.330833 2.516385 -0.878367 15 1 0 0.801183 -1.539184 -1.632336 16 1 0 0.744499 2.090140 0.835536 17 8 0 1.707430 1.098155 -0.692580 18 16 0 2.201744 -0.385899 -0.059405 19 8 0 2.225233 -0.317854 1.402857 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489135 0.7369171 0.6156203 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.590350462603 -1.625384188347 0.243369909377 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.248591858324 -2.727912037389 -0.240114681259 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 -1.056724725168 -1.233019861565 -0.461076926301 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.252283994108 1.400532943391 -0.189205087550 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.623939269054 2.494116924576 0.302292620868 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.781575924720 0.999165942962 0.514571602592 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.455373627805 -4.408685231551 -0.088459444379 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.268760698121 -2.803226564456 0.413776712091 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.111439722879 -4.770757713359 -0.444237902216 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.374759697176 -2.537680290043 -1.025610268866 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.968705210263 3.172612516297 -0.323513170102 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.778807351065 4.535766794157 0.524313085353 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.606797672207 1.867321884291 0.894238492919 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.625184165857 4.755279276703 -1.659873266991 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 39 - 39 1.514015808824 -2.908635552053 -3.084668744446 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 40 - 40 1.406899740812 3.949791281576 1.578933373231 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 O17 Shell 17 SP 6 bf 41 - 44 3.226576029947 2.075212602980 -1.308785696434 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 S18 Shell 18 SPD 6 bf 45 - 53 4.160692783615 -0.729243580432 -0.112258922515 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 O19 Shell 19 SP 6 bf 54 - 57 4.205080910348 -0.600656176441 2.651015254199 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1234462394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\endo\IRC calcs\E2_endo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081850477E-01 A.U. after 2 cycles NFock= 1 Conv=0.80D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00319 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00319 -0.98078 1 1 C 1S 0.02550 0.32917 -0.16873 -0.08306 0.39497 2 1PX 0.01645 0.10608 -0.03763 0.05663 0.02483 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01218 4 1PZ -0.00192 -0.01117 0.00358 -0.01930 -0.00330 5 2 C 1S 0.05639 0.33992 -0.14654 0.22393 0.23062 6 1PX 0.02785 -0.00073 0.02544 0.14499 -0.14621 7 1PY 0.02135 0.12817 -0.03649 -0.00817 0.01163 8 1PZ -0.00119 0.01069 -0.00839 -0.02595 0.02452 9 3 C 1S 0.15952 0.36005 -0.04324 0.37756 -0.14113 10 1PX 0.05298 -0.10720 0.06752 0.08010 -0.09554 11 1PY 0.01736 0.05702 0.05009 -0.14395 -0.13095 12 1PZ 0.00123 0.01812 -0.01157 -0.03324 0.00311 13 4 C 1S 0.13481 0.37696 0.08395 -0.08717 -0.40046 14 1PX 0.04686 -0.08877 0.12519 0.08307 -0.03689 15 1PY -0.02767 -0.06022 0.06364 -0.18454 -0.07268 16 1PZ -0.00421 0.00775 -0.01766 -0.03345 -0.00509 17 5 C 1S 0.04280 0.35052 -0.06842 -0.31485 -0.17528 18 1PX 0.02223 0.02264 0.05806 0.03069 -0.18253 19 1PY -0.01753 -0.12443 0.04705 0.02036 -0.03974 20 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02527 21 6 C 1S 0.02333 0.33003 -0.15136 -0.27938 0.21819 22 1PX 0.01520 0.11703 -0.02937 -0.05481 -0.04731 23 1PY -0.00478 -0.05083 0.03496 -0.03726 -0.14182 24 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00564 25 7 H 1S 0.08060 0.03206 -0.02511 0.19627 -0.03724 26 8 H 1S 0.00508 0.09404 -0.05571 -0.03071 0.16654 27 9 H 1S 0.01986 0.09968 -0.04913 0.11595 0.09272 28 10 C 1S 0.22078 0.08678 -0.01500 0.45342 -0.10455 29 1PX 0.04335 -0.08734 -0.00321 -0.09112 0.03330 30 1PY 0.07363 0.02217 0.02647 0.01804 -0.02466 31 1PZ 0.04479 -0.00093 -0.02279 0.00230 -0.01043 32 11 C 1S 0.15986 0.14885 0.36716 -0.17337 -0.25601 33 1PX 0.05354 -0.05723 0.13868 0.00997 0.20528 34 1PY -0.07907 -0.04145 -0.08331 -0.02403 -0.00153 35 1PZ -0.00716 -0.00311 -0.06331 -0.00163 -0.04574 36 12 H 1S 0.01293 0.10546 -0.00931 -0.13634 -0.09347 37 13 H 1S 0.00438 0.09410 -0.04933 -0.11146 0.08984 38 14 H 1S 0.04354 0.05946 0.13822 -0.08630 -0.11706 39 15 H 1S 0.07418 0.03833 0.00241 0.19831 -0.03804 40 16 H 1S 0.06374 0.05317 0.13148 -0.08095 -0.11097 41 17 O 1S 0.31765 0.03098 0.63193 -0.07069 0.41990 42 1PX -0.04865 -0.05267 -0.17324 0.04221 0.06523 43 1PY -0.10230 0.02504 0.02525 -0.06978 -0.07049 44 1PZ 0.11098 -0.00211 0.09470 -0.03231 0.02653 45 18 S 1S 0.57487 -0.13889 -0.09922 0.05088 0.06379 46 1PX -0.13584 -0.02081 -0.06349 -0.10848 0.00647 47 1PY 0.07384 -0.00686 0.12788 -0.07549 0.11851 48 1PZ 0.20559 -0.10460 -0.20840 -0.14422 -0.06388 49 1D 0 0.05185 -0.02763 -0.05176 -0.03489 -0.00939 50 1D+1 0.01471 -0.00182 0.00189 0.00672 0.00254 51 1D-1 -0.00289 0.00008 -0.01012 -0.00021 -0.01586 52 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 53 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 54 19 O 1S 0.47690 -0.21006 -0.35816 -0.24806 -0.06449 55 1PX -0.03152 -0.00183 -0.00814 -0.01972 0.00556 56 1PY -0.00285 0.00502 0.03232 -0.01370 0.02037 57 1PZ -0.27573 0.09663 0.13303 0.05799 0.00455 6 7 8 9 10 O O O O O Eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 1 1 C 1S 0.15406 0.27756 0.24143 -0.07823 0.20996 2 1PX 0.10784 -0.12862 -0.00812 0.17035 -0.08509 3 1PY -0.17456 0.04804 -0.11570 -0.22940 -0.11942 4 1PZ -0.03359 0.02524 -0.00837 -0.04838 -0.00198 5 2 C 1S 0.35182 -0.09060 -0.01113 0.33025 -0.15382 6 1PX -0.04389 -0.14615 -0.23183 -0.05532 -0.21923 7 1PY 0.00385 -0.06532 0.01942 -0.17906 -0.00438 8 1PZ 0.00774 0.01799 0.04305 -0.00653 0.02356 9 3 C 1S 0.09537 -0.20256 -0.15154 -0.24704 -0.13560 10 1PX -0.15681 0.17943 -0.01739 -0.10863 0.12457 11 1PY -0.02399 -0.10225 0.20925 -0.26024 0.11072 12 1PZ 0.02590 -0.03971 0.03569 -0.00276 -0.04633 13 4 C 1S 0.03941 -0.16116 0.23354 -0.15099 0.17309 14 1PX 0.12418 0.18619 0.04455 -0.16048 -0.14667 15 1PY -0.01209 0.16723 0.06145 0.30388 0.07642 16 1PZ -0.02033 -0.01275 0.01566 0.05688 -0.00946 17 5 C 1S -0.30928 -0.14328 -0.11099 0.32576 0.10954 18 1PX 0.13418 -0.09428 0.22512 0.03827 0.24276 19 1PY 0.01744 0.04459 -0.01658 0.17713 0.00781 20 1PZ -0.01982 0.02018 -0.03311 0.01076 -0.05331 21 6 C 1S -0.30406 0.20384 -0.20001 -0.18957 -0.19935 22 1PX -0.04539 -0.12799 -0.01357 0.14635 0.07434 23 1PY -0.14217 -0.12150 -0.18576 0.18240 -0.14813 24 1PZ -0.00553 0.00974 -0.01328 -0.00667 -0.03113 25 7 H 1S -0.10375 0.16850 -0.11298 0.09993 0.15518 26 8 H 1S 0.07435 0.17063 0.14996 -0.04160 0.18233 27 9 H 1S 0.15438 -0.00732 -0.02919 0.25348 -0.07620 28 10 C 1S -0.26769 0.31418 -0.13782 0.06766 0.23355 29 1PX -0.10374 0.08410 0.19905 0.10284 0.03271 30 1PY -0.01929 -0.06455 0.11169 -0.13229 -0.14149 31 1PZ 0.02039 -0.02001 0.01179 -0.01810 -0.11058 32 11 C 1S 0.26708 0.36172 0.00265 0.05394 -0.19460 33 1PX 0.02460 -0.00780 -0.20654 -0.02025 -0.03709 34 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 35 1PZ -0.01281 0.00915 0.09365 0.02363 -0.12233 36 12 H 1S -0.13636 -0.03103 -0.07234 0.25042 0.03917 37 13 H 1S -0.14873 0.12883 -0.12968 -0.11676 -0.17513 38 14 H 1S 0.12787 0.19484 -0.03882 0.07556 -0.08692 39 15 H 1S -0.13197 0.16029 -0.07216 0.05890 0.19157 40 16 H 1S 0.11726 0.17864 0.01138 0.06189 -0.18263 41 17 O 1S -0.05572 -0.26186 -0.17245 0.02043 0.22708 42 1PX -0.13402 -0.17673 0.12975 0.05776 0.00486 43 1PY 0.18874 0.14534 -0.27954 -0.01298 0.07392 44 1PZ 0.02176 0.01941 0.03768 0.00464 -0.16499 45 18 S 1S -0.23119 0.01717 0.36665 0.12661 -0.27000 46 1PX 0.10944 -0.07918 -0.05870 0.00423 -0.01588 47 1PY 0.01024 -0.18419 0.05592 -0.02318 -0.07841 48 1PZ 0.17816 -0.00170 -0.13376 -0.03988 -0.01460 49 1D 0 0.03622 -0.00863 -0.02629 -0.00559 0.00675 50 1D+1 -0.01157 0.00261 0.00681 0.00199 0.00783 51 1D-1 0.01088 0.02524 -0.01425 -0.00083 -0.00016 52 1D+2 0.00787 0.02103 -0.01237 -0.00873 0.00272 53 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01475 54 19 O 1S 0.29074 -0.06051 -0.34088 -0.09743 0.30248 55 1PX 0.02055 -0.02327 -0.01834 0.00439 0.00855 56 1PY 0.00573 -0.03949 0.01433 -0.01011 -0.03442 57 1PZ -0.00462 0.00244 -0.09488 -0.03717 0.17970 11 12 13 14 15 O O O O O Eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.03274 0.00302 0.07378 -0.14173 -0.09295 2 1PX 0.24331 0.02480 0.11979 0.30302 -0.07631 3 1PY 0.12545 0.26014 -0.12061 0.07679 0.06909 4 1PZ -0.02820 0.02186 0.00210 -0.06591 0.08581 5 2 C 1S -0.03039 -0.06285 -0.06214 0.15455 0.05207 6 1PX -0.06105 0.15241 -0.19285 -0.13845 0.11554 7 1PY 0.23951 0.17701 0.07159 -0.09979 -0.23131 8 1PZ 0.03573 -0.01010 0.08633 -0.03137 0.07380 9 3 C 1S -0.07657 -0.01900 0.00058 -0.19547 -0.12552 10 1PX -0.18178 -0.12659 0.15691 -0.07464 -0.06223 11 1PY 0.09913 -0.17461 0.06680 0.10954 -0.01084 12 1PZ 0.04979 -0.00045 0.07457 -0.06771 0.22040 13 4 C 1S -0.06729 -0.03193 -0.10514 0.08032 0.18429 14 1PX -0.19628 -0.14082 0.04777 0.17802 -0.01985 15 1PY -0.12915 0.14324 -0.14404 0.05265 0.08495 16 1PZ -0.01039 0.09717 0.15896 -0.07089 0.18053 17 5 C 1S -0.01017 -0.07897 0.10520 -0.12605 -0.06165 18 1PX -0.00889 0.17091 -0.15501 -0.14212 0.17786 19 1PY -0.24563 -0.15297 0.00216 -0.21844 -0.17683 20 1PZ -0.03416 -0.01513 0.11390 -0.02153 0.04556 21 6 C 1S -0.05376 0.01526 -0.08223 0.14433 0.08693 22 1PX 0.27344 0.05002 0.25903 0.05896 -0.13632 23 1PY -0.09298 -0.24802 0.06128 0.10815 -0.02843 24 1PZ -0.05773 -0.02034 0.00874 -0.01675 0.07912 25 7 H 1S 0.06523 0.11495 0.00384 -0.04905 0.30603 26 8 H 1S -0.19258 -0.11036 0.01824 -0.27640 -0.02808 27 9 H 1S -0.17131 -0.13569 -0.09592 0.14275 0.19518 28 10 C 1S 0.02314 0.06458 0.06723 0.01792 -0.00307 29 1PX 0.26114 -0.07566 -0.04930 0.19623 0.11321 30 1PY -0.07681 -0.21658 0.06357 -0.01970 -0.32537 31 1PZ 0.03158 -0.11415 0.04812 -0.26723 0.34336 32 11 C 1S 0.00092 0.08953 -0.00250 0.06089 -0.05579 33 1PX 0.22503 -0.08727 0.26021 -0.14955 0.02653 34 1PY 0.10789 0.25413 -0.12641 -0.19195 -0.25213 35 1PZ -0.15323 0.26935 0.39429 -0.01265 0.15437 36 12 H 1S -0.16358 -0.14476 0.06853 -0.21094 -0.16605 37 13 H 1S -0.21473 -0.09413 -0.17988 0.06751 0.13167 38 14 H 1S 0.08597 0.06787 -0.26493 -0.05022 -0.23579 39 15 H 1S 0.01093 0.12472 -0.00988 0.19540 -0.18398 40 16 H 1S -0.03600 0.25331 0.23946 -0.04670 0.00213 41 17 O 1S -0.01348 0.06308 -0.13137 -0.05565 0.05259 42 1PX -0.19489 0.38366 -0.07889 -0.09883 -0.06298 43 1PY 0.28486 -0.10591 -0.01690 -0.24652 0.06102 44 1PZ -0.03838 0.08485 0.38532 -0.03593 0.09976 45 18 S 1S 0.13959 -0.03122 -0.13676 -0.06121 -0.05887 46 1PX -0.01706 0.12613 -0.14346 -0.09191 -0.02795 47 1PY -0.27237 0.21309 0.10556 0.03494 -0.09342 48 1PZ 0.05182 -0.05918 0.02766 -0.16324 0.09639 49 1D 0 0.01170 -0.01151 -0.04008 -0.02419 -0.01034 50 1D+1 -0.00090 0.00125 -0.01258 0.01688 -0.02019 51 1D-1 0.02501 -0.01158 0.01889 -0.00529 -0.00948 52 1D+2 0.02423 -0.04086 -0.00846 -0.00941 -0.01164 53 1D-2 0.02975 -0.00833 -0.01016 -0.01160 0.00457 54 19 O 1S -0.16612 0.08482 0.06011 0.22272 -0.06297 55 1PX -0.00807 0.07139 -0.10990 -0.02892 -0.05332 56 1PY -0.13178 0.12264 0.10603 0.04062 -0.08426 57 1PZ -0.13818 0.07698 0.11363 0.25294 -0.04329 16 17 18 19 20 O O O O O Eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 1 1 C 1S 0.05464 -0.03970 0.01138 -0.04072 -0.00539 2 1PX 0.15742 0.03213 0.04956 -0.26220 -0.17568 3 1PY 0.15740 -0.25611 0.00762 0.07466 -0.17753 4 1PZ 0.04932 0.03137 -0.00441 0.03533 -0.14014 5 2 C 1S 0.00401 0.00899 0.05980 0.02163 -0.04169 6 1PX 0.02804 -0.13748 0.10268 0.23813 0.04720 7 1PY 0.18043 -0.01873 0.37311 -0.18011 0.09674 8 1PZ 0.11603 0.10370 0.01170 -0.07992 -0.12156 9 3 C 1S 0.02538 0.04758 0.02966 0.00663 0.00634 10 1PX 0.07619 -0.00610 -0.36432 -0.08634 -0.18921 11 1PY -0.19391 0.26585 0.01736 -0.08001 0.05573 12 1PZ 0.14655 0.15123 0.04918 -0.02770 -0.05491 13 4 C 1S -0.11157 0.03535 -0.01079 -0.04476 -0.01696 14 1PX 0.12715 -0.00160 0.05432 -0.31109 -0.12113 15 1PY 0.15305 -0.27690 -0.01599 0.01569 -0.08969 16 1PZ 0.04613 0.08440 0.03133 0.05761 -0.21282 17 5 C 1S 0.00296 -0.05618 -0.03445 0.05025 0.01209 18 1PX -0.03176 -0.10451 0.10405 0.21071 -0.09311 19 1PY 0.13013 -0.03910 0.39653 -0.11546 -0.08549 20 1PZ 0.05445 0.08718 0.04742 -0.04487 -0.20552 21 6 C 1S -0.01129 0.00306 -0.05748 -0.00885 -0.03664 22 1PX 0.10664 -0.09917 -0.33914 -0.05892 -0.01283 23 1PY -0.15467 0.26086 -0.00855 -0.11314 0.18081 24 1PZ 0.00675 0.09732 0.06909 -0.00682 -0.16849 25 7 H 1S 0.05405 0.06487 0.02350 -0.25360 0.24123 26 8 H 1S -0.12506 0.06820 -0.02708 0.10850 0.17986 27 9 H 1S -0.13525 0.00535 -0.23202 0.15343 -0.07864 28 10 C 1S 0.00060 0.02612 -0.03041 -0.03388 -0.01452 29 1PX -0.00849 0.20623 0.25909 0.17394 0.07497 30 1PY 0.12304 -0.00705 -0.14222 0.33946 -0.29135 31 1PZ 0.43068 0.12740 -0.16172 -0.09780 0.18191 32 11 C 1S 0.03001 0.02615 -0.01928 -0.03006 0.03369 33 1PX -0.19062 -0.03165 0.06867 0.19712 0.03940 34 1PY 0.00671 0.34807 -0.14699 0.13051 0.09446 35 1PZ -0.12063 0.12852 0.09711 0.06206 -0.21070 36 12 H 1S 0.10142 -0.03764 0.26625 -0.07180 -0.06895 37 13 H 1S -0.12014 0.15864 0.19666 -0.00254 0.02243 38 14 H 1S 0.09818 0.15168 -0.14023 0.00218 0.17264 39 15 H 1S -0.30529 -0.05969 0.12672 0.01836 -0.09887 40 16 H 1S -0.08350 0.18744 0.02464 0.09058 -0.09161 41 17 O 1S 0.02720 0.13609 -0.01931 -0.06038 -0.14731 42 1PX -0.03626 0.36459 -0.12689 -0.12687 -0.10458 43 1PY -0.22161 0.09981 -0.01963 0.00665 -0.19930 44 1PZ -0.20649 -0.20015 0.07635 0.06899 0.22105 45 18 S 1S -0.03949 0.02816 0.02114 0.04179 -0.00753 46 1PX -0.23761 -0.01191 -0.02535 -0.27391 -0.11929 47 1PY -0.04582 -0.13397 -0.10278 -0.12508 0.22778 48 1PZ -0.11306 -0.13496 -0.06307 -0.14828 -0.03732 49 1D 0 -0.04039 -0.03152 -0.01530 -0.04637 -0.04468 50 1D+1 -0.02352 -0.00644 0.00734 -0.01912 -0.03094 51 1D-1 -0.04105 -0.02024 0.00084 0.00568 0.02721 52 1D+2 0.00526 -0.00464 -0.00794 0.01644 -0.03129 53 1D-2 0.00396 0.03981 -0.00215 0.01108 -0.01691 54 19 O 1S 0.14513 0.12441 0.05675 0.13650 0.04449 55 1PX -0.20330 -0.01549 -0.00631 -0.25568 -0.17070 56 1PY -0.07113 -0.11780 -0.07575 -0.07619 0.30088 57 1PZ 0.24524 0.20499 0.09656 0.26307 0.11615 21 22 23 24 25 O O O O O Eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 1 1 C 1S 0.01658 -0.02116 0.00151 -0.01024 -0.00236 2 1PX -0.23399 0.17812 -0.05846 0.16914 -0.06877 3 1PY -0.10815 -0.06183 -0.29755 -0.16195 -0.00627 4 1PZ 0.29172 0.26627 -0.04694 -0.04078 -0.16262 5 2 C 1S -0.04125 0.02061 -0.01017 0.00512 0.02298 6 1PX 0.25941 -0.07934 0.03992 -0.16557 0.05782 7 1PY -0.01058 0.02249 0.27507 0.14901 0.05379 8 1PZ 0.18950 0.27456 -0.02763 0.05839 -0.09591 9 3 C 1S 0.03738 -0.03125 0.00376 0.00328 -0.00306 10 1PX -0.13703 0.06057 -0.08429 0.15819 -0.04156 11 1PY -0.06212 0.00218 -0.24924 -0.16844 -0.06970 12 1PZ 0.18378 0.15805 -0.05272 -0.01558 0.05087 13 4 C 1S -0.04706 0.01117 -0.00523 -0.00799 -0.00022 14 1PX 0.09691 -0.12350 0.00575 -0.23334 0.05352 15 1PY -0.05387 -0.00136 0.24314 0.16771 0.06800 16 1PZ 0.15171 0.16551 0.06084 0.02808 0.09725 17 5 C 1S 0.04160 -0.01936 -0.00737 0.00496 0.00362 18 1PX -0.14901 0.18901 -0.04440 0.21605 -0.02493 19 1PY -0.11656 -0.03464 -0.27540 -0.15490 -0.02482 20 1PZ 0.24573 0.20430 0.00442 -0.07734 -0.03247 21 6 C 1S -0.03194 0.00634 -0.00457 0.00438 0.00005 22 1PX 0.26949 -0.13480 0.03549 -0.20348 0.00264 23 1PY 0.03403 0.01487 0.30057 0.15588 0.03946 24 1PZ 0.22376 0.31818 0.01995 0.03055 -0.14668 25 7 H 1S 0.00222 -0.05196 -0.07929 -0.03762 -0.03536 26 8 H 1S 0.23273 -0.08423 0.18063 -0.04753 0.04077 27 9 H 1S -0.01510 -0.03296 -0.23083 -0.13970 -0.02477 28 10 C 1S -0.05468 0.04809 -0.01804 0.07788 0.05633 29 1PX 0.06051 -0.03717 -0.11382 -0.13467 0.17686 30 1PY -0.09919 0.04255 0.03529 0.18273 0.14180 31 1PZ -0.11262 -0.12759 -0.09866 0.15955 0.09703 32 11 C 1S 0.06966 -0.04668 0.03264 -0.01057 -0.00485 33 1PX -0.01898 0.01824 -0.13535 0.11578 -0.00347 34 1PY -0.06459 0.11035 -0.10193 -0.00707 -0.10407 35 1PZ -0.10586 -0.21401 0.12717 -0.05947 0.16499 36 12 H 1S -0.03852 -0.03100 -0.23292 -0.14917 -0.02523 37 13 H 1S -0.16567 0.15301 0.07958 0.21479 -0.01145 38 14 H 1S 0.05397 0.14632 -0.09943 -0.00089 -0.16342 39 15 H 1S 0.07192 0.11258 0.05350 -0.11169 -0.05600 40 16 H 1S -0.05647 -0.13605 0.05819 -0.04188 0.11005 41 17 O 1S -0.06517 -0.05627 0.08639 -0.06901 0.04304 42 1PX -0.20567 -0.04235 -0.00892 -0.13897 -0.07820 43 1PY -0.19505 0.05022 -0.06498 -0.03395 0.19485 44 1PZ -0.07117 0.01275 -0.19529 0.18893 -0.44429 45 18 S 1S 0.11109 -0.08433 -0.09970 0.11546 0.04814 46 1PX 0.17662 -0.15152 -0.11487 0.15273 0.00090 47 1PY 0.00023 0.20648 -0.06095 -0.02302 -0.05072 48 1PZ -0.13602 0.09707 0.11377 -0.11723 -0.05919 49 1D 0 -0.01555 0.03483 0.07222 -0.07276 0.01317 50 1D+1 0.05750 -0.03654 -0.04260 0.08104 0.03579 51 1D-1 -0.01318 0.08363 -0.05159 -0.00805 0.17117 52 1D+2 0.00036 0.00937 -0.00058 0.01303 0.07024 53 1D-2 -0.02361 0.01098 -0.01919 -0.00452 0.08105 54 19 O 1S 0.06555 -0.05868 -0.06801 0.06831 0.01247 55 1PX 0.32801 -0.26654 -0.29668 0.48068 0.16433 56 1PY -0.00461 0.41231 -0.23199 -0.03326 0.65655 57 1PZ 0.11313 -0.15891 -0.19379 0.20777 -0.02825 26 27 28 29 30 O O O O V Eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 0.00405 1 1 C 1S 0.00594 -0.00206 -0.00236 -0.01216 -0.00108 2 1PX -0.03918 0.03913 -0.07768 -0.03478 0.08363 3 1PY -0.04123 -0.02347 0.03884 0.00305 -0.04618 4 1PZ 0.09562 0.27793 -0.41925 0.03818 0.51440 5 2 C 1S 0.03084 0.00528 0.00606 0.03497 -0.00181 6 1PX 0.11878 0.10239 0.01878 0.05435 -0.07719 7 1PY 0.07085 -0.04969 -0.00228 0.02630 0.03842 8 1PZ 0.06734 0.55950 0.03085 -0.10113 -0.44440 9 3 C 1S -0.00618 -0.00271 -0.00335 -0.02588 -0.00145 10 1PX -0.06077 0.02691 0.05989 -0.10850 -0.01655 11 1PY -0.11489 -0.01981 -0.03648 0.03258 0.01120 12 1PZ 0.00665 0.25476 0.47452 -0.08428 -0.07279 13 4 C 1S 0.07196 -0.00911 -0.00268 -0.01920 -0.00116 14 1PX 0.20288 -0.04912 0.08396 -0.00564 0.08269 15 1PY 0.19672 0.01843 -0.04436 0.01644 -0.05123 16 1PZ -0.10144 -0.24607 0.48662 -0.07976 0.51385 17 5 C 1S -0.01554 0.00020 -0.00342 -0.01317 -0.00119 18 1PX -0.10809 -0.09056 -0.00051 -0.02034 -0.07715 19 1PY -0.03312 0.05392 -0.00472 -0.00451 0.04422 20 1PZ -0.02800 -0.55295 0.04288 0.06109 -0.46105 21 6 C 1S 0.01536 -0.00116 0.00075 -0.00014 0.00024 22 1PX 0.09865 -0.04876 -0.06448 0.03324 -0.00666 23 1PY 0.05103 0.02494 0.04020 -0.00703 0.00255 24 1PZ 0.02581 -0.29258 -0.42343 0.11316 -0.03879 25 7 H 1S -0.07878 -0.04597 -0.07268 -0.02250 0.00359 26 8 H 1S 0.06422 0.00329 0.00482 0.02359 -0.00004 27 9 H 1S -0.04747 0.00323 0.00295 0.00869 -0.00040 28 10 C 1S 0.03102 0.01537 0.01687 0.12834 -0.01444 29 1PX 0.14511 0.03406 0.02734 0.32346 -0.02991 30 1PY 0.13332 0.04035 0.03887 0.19120 -0.02368 31 1PZ 0.01021 -0.06769 -0.12082 0.10286 -0.00747 32 11 C 1S -0.00103 0.00158 -0.00696 -0.02294 -0.01012 33 1PX -0.14823 0.00928 -0.05276 -0.11526 -0.02210 34 1PY -0.17802 0.00286 0.03787 0.08568 0.01118 35 1PZ -0.13804 0.09480 -0.15364 0.01144 -0.00583 36 12 H 1S -0.04335 0.00076 -0.00095 -0.00288 -0.00039 37 13 H 1S -0.04601 -0.00123 -0.00379 -0.01303 -0.00062 38 14 H 1S -0.02169 -0.05511 0.13164 0.05855 0.06209 39 15 H 1S -0.00478 0.06600 0.11843 -0.02961 -0.00795 40 16 H 1S -0.21825 0.08684 -0.14810 -0.00812 -0.07378 41 17 O 1S 0.01703 0.01642 -0.00787 0.06164 0.00510 42 1PX 0.40903 -0.01571 0.03139 0.09105 -0.01636 43 1PY 0.48368 -0.05341 -0.02430 -0.14337 0.01780 44 1PZ 0.41151 -0.05381 0.13883 0.14542 -0.00402 45 18 S 1S 0.09205 -0.07602 -0.07283 -0.39560 0.02805 46 1PX 0.02047 -0.04076 -0.04099 -0.42211 -0.05038 47 1PY -0.06579 0.00554 0.05863 0.04982 -0.00223 48 1PZ -0.02983 0.03702 0.04708 0.23837 0.03863 49 1D 0 -0.08853 0.02799 0.00684 0.03486 -0.02205 50 1D+1 -0.03623 0.02726 0.02523 0.18467 0.00366 51 1D-1 0.07223 -0.00581 -0.02275 -0.01697 -0.00023 52 1D+2 -0.00489 0.00142 -0.01435 -0.02494 -0.00073 53 1D-2 0.06171 0.00163 -0.00705 0.05824 -0.00433 54 19 O 1S 0.02333 -0.00976 -0.00884 -0.03846 -0.01317 55 1PX -0.06105 0.05396 0.05372 0.43900 0.02342 56 1PY 0.08901 -0.01709 -0.09509 -0.03752 0.00379 57 1PZ 0.17586 -0.07775 -0.04286 -0.24069 0.03936 31 32 33 34 35 V V V V V Eigenvalues -- 0.00550 0.01026 0.02674 0.04945 0.09008 1 1 C 1S -0.00049 -0.00404 0.00271 -0.00773 -0.00116 2 1PX -0.03350 -0.00772 -0.01746 -0.00115 0.06868 3 1PY 0.01910 0.00415 0.01028 0.00149 -0.03968 4 1PZ -0.19476 -0.00820 -0.11534 0.04659 0.41511 5 2 C 1S 0.00982 0.00552 -0.02769 0.03288 -0.00093 6 1PX -0.04303 0.00986 -0.03400 0.03363 -0.06838 7 1PY 0.03512 0.00767 -0.02000 0.02392 0.03177 8 1PZ -0.32987 0.01992 -0.00052 -0.00751 -0.39543 9 3 C 1S -0.00096 -0.06290 -0.00176 -0.00780 -0.00229 10 1PX 0.10055 -0.06211 -0.01239 0.00053 0.06467 11 1PY -0.05375 0.00628 -0.00169 0.03550 -0.04428 12 1PZ 0.55762 -0.00093 0.13381 -0.03683 0.39053 13 4 C 1S -0.00432 0.02043 0.01718 -0.03488 0.00854 14 1PX -0.03545 0.02323 -0.01494 -0.02959 -0.05434 15 1PY 0.02282 0.00299 -0.00063 0.00369 0.03243 16 1PZ -0.21431 -0.01360 -0.07720 0.00075 -0.37389 17 5 C 1S 0.00702 0.01640 -0.02349 0.00004 -0.00041 18 1PX -0.04759 0.01919 -0.03776 0.00615 0.06587 19 1PY 0.02863 -0.00497 0.01616 -0.00567 -0.03683 20 1PZ -0.33219 0.01785 -0.05245 0.04496 0.38886 21 6 C 1S -0.00229 -0.00464 0.00393 -0.00343 0.00270 22 1PX 0.08481 -0.00605 0.02715 -0.01281 -0.06577 23 1PY -0.04952 -0.00004 -0.01136 0.00636 0.03667 24 1PZ 0.53043 -0.01080 0.14312 -0.06218 -0.41108 25 7 H 1S -0.04241 0.05046 -0.06547 0.00131 -0.05839 26 8 H 1S 0.00144 0.00237 -0.00689 0.00943 0.00001 27 9 H 1S -0.00091 -0.00210 0.00056 0.00740 -0.00439 28 10 C 1S 0.04192 -0.02152 -0.14870 0.17887 -0.02370 29 1PX 0.07306 -0.08261 -0.28109 0.28669 -0.03625 30 1PY 0.05230 -0.06319 -0.18585 0.21433 -0.03523 31 1PZ 0.01149 -0.02058 -0.12856 0.09895 0.00264 32 11 C 1S 0.02109 0.06270 -0.07725 -0.01023 0.00520 33 1PX 0.04748 0.19480 -0.16022 -0.05466 0.01842 34 1PY -0.02980 -0.11443 0.09682 0.00582 -0.00369 35 1PZ -0.00785 -0.06625 0.06291 0.00669 -0.02495 36 12 H 1S -0.00139 0.00325 0.00173 -0.00247 0.00252 37 13 H 1S 0.00189 0.00293 -0.00590 -0.00042 -0.00050 38 14 H 1S -0.03057 -0.07757 -0.00246 -0.00187 -0.05334 39 15 H 1S 0.08354 0.01200 0.06771 0.07372 0.07672 40 16 H 1S 0.03244 0.01187 0.02479 0.03099 0.06627 41 17 O 1S -0.02742 -0.19534 0.09606 0.02882 -0.00369 42 1PX 0.01069 0.08491 -0.06145 -0.09905 0.02619 43 1PY -0.00699 0.31162 0.01403 -0.09021 -0.00889 44 1PZ -0.01841 -0.31381 -0.00992 -0.08194 -0.00257 45 18 S 1S -0.04844 0.15621 0.21154 -0.01735 0.00631 46 1PX 0.13006 -0.35298 -0.34411 0.44891 -0.03235 47 1PY 0.10333 0.61420 -0.26927 0.26646 -0.03812 48 1PZ -0.07152 0.02032 0.47108 0.53100 -0.00221 49 1D 0 0.04031 0.00044 -0.24790 -0.31387 0.00637 50 1D+1 -0.01365 0.02227 0.02920 0.00503 -0.00500 51 1D-1 -0.00411 -0.04483 -0.01498 -0.04532 -0.00873 52 1D+2 0.02194 0.07893 -0.05856 0.07626 -0.01683 53 1D-2 0.01807 0.10460 -0.08843 0.08302 -0.01959 54 19 O 1S 0.02200 -0.03526 -0.14034 -0.13222 -0.00008 55 1PX -0.04835 0.15245 0.13767 -0.16210 0.01348 56 1PY -0.04944 -0.26826 0.13944 -0.07359 0.01527 57 1PZ -0.06195 0.15946 0.35153 0.24814 0.00154 36 37 38 39 40 V V V V V Eigenvalues -- 0.11162 0.12331 0.13721 0.16165 0.17056 1 1 C 1S 0.01101 0.07196 -0.03406 0.07866 0.00029 2 1PX 0.03523 0.12880 -0.09095 -0.03899 0.27388 3 1PY -0.04164 -0.02931 0.16660 0.23888 -0.01788 4 1PZ -0.02188 -0.02296 0.02739 0.03173 -0.04295 5 2 C 1S -0.00193 0.04414 0.11843 -0.01324 0.01710 6 1PX 0.03507 0.21327 0.03181 -0.03003 0.40097 7 1PY -0.02413 0.03626 0.16013 0.16473 0.12011 8 1PZ 0.00658 -0.03319 0.01311 0.01239 -0.06384 9 3 C 1S -0.00244 0.13310 -0.25393 0.33365 -0.29899 10 1PX 0.11100 0.39220 -0.24496 0.20914 0.11028 11 1PY -0.15784 -0.04531 0.30196 0.34943 0.23297 12 1PZ -0.05401 -0.06510 0.06175 0.01229 0.02655 13 4 C 1S -0.03704 0.14600 0.19068 -0.32199 -0.27637 14 1PX 0.08681 0.39238 0.18572 -0.26295 0.04744 15 1PY -0.14501 0.20514 0.29525 0.31501 -0.22445 16 1PZ 0.00524 -0.04507 0.01093 0.06856 -0.04552 17 5 C 1S 0.11147 0.02012 -0.08138 0.02067 0.00703 18 1PX 0.13666 0.19974 -0.02470 -0.01493 0.32447 19 1PY -0.07657 0.03078 0.11995 0.17272 -0.05828 20 1PZ -0.04750 -0.02906 0.01012 0.02084 -0.05285 21 6 C 1S -0.01195 0.07693 0.01276 -0.08160 -0.01219 22 1PX -0.00217 0.13329 0.05172 -0.01199 0.21953 23 1PY -0.04244 0.08260 0.16555 0.23703 0.00763 24 1PZ 0.01047 -0.01436 0.00978 0.02199 -0.03764 25 7 H 1S -0.07502 -0.03020 0.11417 0.09969 0.18475 26 8 H 1S -0.00509 0.06115 0.07503 0.04624 0.25490 27 9 H 1S -0.04401 -0.03190 0.09227 0.22775 0.07209 28 10 C 1S -0.04756 -0.15861 0.12961 -0.11668 0.00156 29 1PX 0.10296 0.28268 -0.31863 0.12240 -0.14072 30 1PY -0.07765 -0.21051 0.25456 -0.06691 0.14809 31 1PZ -0.02739 -0.11555 0.10930 -0.12323 -0.06921 32 11 C 1S 0.20840 -0.26233 -0.11232 0.17954 0.05425 33 1PX 0.46531 0.22396 0.39106 -0.04943 -0.18620 34 1PY -0.34455 0.36810 0.16025 -0.13909 -0.12234 35 1PZ -0.17169 0.02769 -0.04838 -0.04652 0.04126 36 12 H 1S 0.02876 -0.05691 -0.07948 -0.23621 0.08768 37 13 H 1S 0.04965 0.04747 -0.06109 -0.05963 0.24850 38 14 H 1S 0.11924 -0.03532 0.00190 -0.08236 0.04751 39 15 H 1S -0.00952 -0.07400 0.09773 -0.06618 -0.04668 40 16 H 1S 0.02367 -0.01108 -0.02060 -0.03712 0.00469 41 17 O 1S -0.11421 0.00405 -0.03710 -0.01928 0.02166 42 1PX 0.42215 -0.12127 0.08088 0.07702 0.00204 43 1PY -0.23379 -0.00199 -0.10946 0.00078 0.04030 44 1PZ -0.15937 0.00884 -0.03370 -0.03084 0.02153 45 18 S 1S -0.06130 0.01377 -0.02297 0.00239 0.00772 46 1PX -0.00243 -0.02053 0.03827 -0.03062 -0.01088 47 1PY -0.21499 0.05894 -0.09869 -0.01663 -0.01882 48 1PZ 0.16304 0.00968 0.02262 0.02075 -0.00826 49 1D 0 -0.08448 0.00312 -0.01741 0.00183 0.01059 50 1D+1 0.05080 0.01927 0.00151 0.01616 -0.04300 51 1D-1 -0.15526 0.01982 -0.11116 -0.03157 0.03486 52 1D+2 -0.18504 -0.02243 -0.00591 -0.07871 0.07600 53 1D-2 -0.03941 -0.00455 -0.08048 -0.01991 -0.05417 54 19 O 1S -0.02705 -0.00562 -0.00028 -0.00541 0.00037 55 1PX -0.00642 0.00144 -0.00830 0.00552 0.01527 56 1PY 0.10394 -0.01982 0.05517 0.01345 -0.00138 57 1PZ 0.02374 0.01715 -0.01070 0.01045 0.00189 41 42 43 44 45 V V V V V Eigenvalues -- 0.17444 0.17826 0.18007 0.18553 0.19296 1 1 C 1S 0.10761 -0.14118 0.12524 -0.17598 0.01803 2 1PX -0.11846 -0.03403 0.22540 -0.30312 0.01287 3 1PY 0.44983 -0.18150 -0.01971 0.09945 -0.03738 4 1PZ 0.05713 -0.01810 -0.05002 0.05522 -0.00018 5 2 C 1S -0.00187 -0.14199 -0.02585 0.34236 -0.03829 6 1PX -0.21982 -0.20911 0.32152 -0.07884 -0.00770 7 1PY 0.04373 -0.13462 -0.00066 0.31553 -0.03184 8 1PZ 0.04880 0.03925 -0.02163 0.05081 -0.01374 9 3 C 1S -0.07494 0.29522 -0.10729 -0.13086 0.06470 10 1PX -0.05672 -0.27085 0.16024 0.22790 -0.01118 11 1PY -0.27542 0.13182 0.10812 0.12830 0.00918 12 1PZ -0.03707 0.00975 -0.09466 -0.04481 0.03942 13 4 C 1S 0.03205 -0.32650 0.12185 -0.17319 0.00629 14 1PX 0.08081 0.22213 -0.23049 0.21989 -0.04728 15 1PY -0.30515 0.13153 0.05436 -0.07784 0.08537 16 1PZ -0.03950 -0.01022 0.07093 -0.04839 -0.08336 17 5 C 1S -0.05120 0.05369 -0.11262 0.35596 -0.02633 18 1PX 0.30864 0.34625 -0.21658 -0.02297 -0.01577 19 1PY 0.13545 -0.00860 0.08909 -0.31209 0.04026 20 1PZ -0.03827 -0.06284 0.03385 -0.02263 0.04326 21 6 C 1S -0.07590 0.18681 -0.05043 -0.18016 0.03736 22 1PX 0.16274 0.22057 -0.03414 -0.28374 0.00296 23 1PY 0.49735 -0.12608 0.00713 -0.13492 -0.00055 24 1PZ 0.01978 -0.04398 0.01108 0.03303 -0.01346 25 7 H 1S -0.20461 -0.10991 -0.40355 -0.09987 0.04894 26 8 H 1S 0.08050 -0.02280 0.08551 -0.05718 -0.02549 27 9 H 1S 0.08412 0.00292 0.00704 0.05336 -0.00290 28 10 C 1S 0.04695 -0.07313 -0.02149 -0.03722 -0.03648 29 1PX 0.01531 -0.01552 0.00416 0.00157 0.01107 30 1PY -0.10095 -0.02097 -0.20937 -0.08470 0.00988 31 1PZ 0.12191 0.28601 0.42596 0.12006 -0.02894 32 11 C 1S -0.04347 0.07937 0.01435 -0.01243 -0.06551 33 1PX -0.08233 -0.00340 0.00264 -0.05200 0.15897 34 1PY -0.04939 0.06893 -0.05196 0.03370 -0.18570 35 1PZ 0.03719 0.01592 -0.00329 0.07846 0.57960 36 12 H 1S -0.08197 -0.00216 -0.01835 0.02268 -0.03094 37 13 H 1S -0.00967 0.12482 0.00430 -0.05967 -0.02461 38 14 H 1S 0.08685 -0.10517 0.02634 0.03405 0.56628 39 15 H 1S 0.07780 0.34919 0.42208 0.13479 0.00062 40 16 H 1S 0.03604 -0.10217 0.00760 -0.05971 -0.44326 41 17 O 1S 0.01395 0.00090 -0.00848 0.01578 0.00828 42 1PX -0.03236 0.00006 0.00389 -0.02925 -0.01794 43 1PY 0.01509 -0.00383 -0.00029 0.01876 -0.00821 44 1PZ 0.01659 -0.00169 -0.00581 0.01004 -0.05396 45 18 S 1S 0.00011 -0.00733 -0.00710 0.00270 0.00361 46 1PX 0.00200 -0.00569 -0.02294 -0.02222 -0.00913 47 1PY 0.02252 0.00278 0.00946 0.00711 0.01404 48 1PZ -0.01776 -0.01779 -0.03481 -0.01380 0.01722 49 1D 0 -0.00071 0.00550 0.01246 0.01060 0.00118 50 1D+1 -0.04159 -0.09513 -0.18392 -0.14838 -0.06250 51 1D-1 0.06133 -0.03923 -0.04886 0.02844 0.12786 52 1D+2 0.03103 0.00128 -0.01976 0.04212 0.13009 53 1D-2 0.05885 0.00458 0.01528 -0.04673 0.01665 54 19 O 1S 0.00419 0.00529 0.00931 0.00256 -0.00536 55 1PX 0.00727 0.02225 0.04625 0.03904 0.01598 56 1PY -0.02153 0.00947 0.00683 -0.00598 -0.02951 57 1PZ -0.00674 -0.01108 -0.01838 -0.00311 0.01403 46 47 48 49 50 V V V V V Eigenvalues -- 0.20042 0.20221 0.20675 0.20926 0.21084 1 1 C 1S 0.45549 0.06968 0.06233 -0.05559 -0.04994 2 1PX 0.06852 -0.04603 0.02491 0.05135 -0.00854 3 1PY 0.05116 -0.06256 -0.03311 0.09627 0.03985 4 1PZ -0.00357 0.00133 -0.00698 0.00077 0.00361 5 2 C 1S -0.25831 0.00277 -0.18246 -0.25945 0.06490 6 1PX 0.14589 -0.00063 0.01529 -0.14398 -0.02465 7 1PY -0.13073 -0.06867 0.10851 0.22407 0.02640 8 1PZ -0.03836 -0.00372 0.00817 0.04196 0.01036 9 3 C 1S 0.00979 0.06786 0.04825 0.11858 0.00562 10 1PX -0.13113 0.00225 -0.11375 -0.00994 0.12627 11 1PY -0.09534 -0.01817 0.10996 -0.14763 -0.07189 12 1PZ 0.01245 -0.01416 0.02631 -0.01264 -0.04321 13 4 C 1S -0.00572 -0.02141 -0.07140 0.09666 0.01430 14 1PX 0.15149 0.03122 0.11761 -0.02877 -0.03865 15 1PY -0.07241 0.05023 0.13236 0.11363 -0.03542 16 1PZ -0.03654 0.02417 0.00177 0.01689 0.00230 17 5 C 1S 0.30427 0.06313 0.11072 -0.27072 -0.07688 18 1PX -0.10381 0.01528 -0.05880 -0.10484 0.02017 19 1PY -0.07342 0.08553 -0.08921 -0.33388 -0.06119 20 1PZ 0.01324 -0.00164 -0.00062 -0.01580 -0.00902 21 6 C 1S -0.39691 0.05313 -0.17879 -0.15664 0.06689 22 1PX -0.10785 -0.02451 0.02442 0.05997 -0.05308 23 1PY 0.07328 0.01578 -0.10258 -0.00500 0.05588 24 1PZ 0.02130 0.00771 -0.01347 -0.01038 0.01405 25 7 H 1S 0.18600 0.24690 -0.21061 0.08997 0.27109 26 8 H 1S -0.28009 -0.12159 -0.05265 0.12006 0.05332 27 9 H 1S 0.06493 -0.07433 0.24562 0.40413 -0.03577 28 10 C 1S -0.13010 -0.19643 0.12566 -0.08928 -0.36074 29 1PX -0.00378 0.06059 -0.12148 0.10821 0.02245 30 1PY 0.15935 0.15425 -0.14950 0.05603 0.13917 31 1PZ 0.04175 0.01495 0.03083 -0.01974 0.15019 32 11 C 1S 0.10277 -0.36135 -0.26216 -0.04381 -0.09892 33 1PX 0.01178 -0.03641 0.02076 0.05926 -0.07269 34 1PY 0.14770 -0.24906 -0.14539 0.02047 -0.06909 35 1PZ 0.05229 -0.18740 -0.07771 -0.00925 0.04828 36 12 H 1S -0.17609 -0.13639 -0.01725 0.48395 0.10904 37 13 H 1S 0.19748 -0.06577 0.20132 0.16084 -0.11869 38 14 H 1S -0.12316 0.28242 0.22141 0.00707 0.11332 39 15 H 1S 0.14029 0.15308 -0.06566 0.03648 0.36046 40 16 H 1S -0.15590 0.48053 0.27449 0.01189 0.05287 41 17 O 1S 0.00694 -0.00508 0.00173 -0.00833 -0.00187 42 1PX -0.00825 0.01378 -0.01147 0.00021 -0.05351 43 1PY 0.00386 0.00588 -0.03109 0.00034 0.11400 44 1PZ -0.00110 0.02863 0.02993 -0.01195 0.02248 45 18 S 1S -0.00294 -0.02083 0.01508 -0.01214 0.03701 46 1PX 0.00183 -0.04280 0.03348 -0.01944 0.02016 47 1PY -0.00572 0.00423 -0.01539 0.01460 0.00253 48 1PZ 0.00386 0.00964 -0.02737 0.01600 -0.04609 49 1D 0 0.00953 -0.01345 -0.02019 -0.00223 0.11666 50 1D+1 0.00150 -0.38321 0.41422 -0.23806 0.59336 51 1D-1 -0.07870 0.12764 0.29181 -0.06786 -0.29652 52 1D+2 0.03624 0.12688 -0.03588 0.00806 -0.07670 53 1D-2 -0.06777 -0.18248 0.33889 -0.13836 0.04819 54 19 O 1S -0.00114 -0.00043 0.00367 -0.00175 -0.00418 55 1PX 0.00088 0.09388 -0.09325 0.05301 -0.11227 56 1PY 0.02210 -0.02762 -0.06378 0.01226 0.06159 57 1PZ 0.00215 -0.00771 0.00220 -0.00295 0.03288 51 52 53 54 55 V V V V V Eigenvalues -- 0.21692 0.22033 0.22254 0.22630 0.22871 1 1 C 1S -0.01213 -0.34650 -0.07647 -0.09009 -0.00468 2 1PX 0.06369 0.25419 0.23262 -0.27798 -0.00371 3 1PY 0.04581 0.25055 -0.15942 -0.22685 -0.00926 4 1PZ -0.00668 -0.01971 -0.05252 0.02453 0.00115 5 2 C 1S 0.01553 0.01524 -0.33758 0.02234 0.00376 6 1PX 0.01225 -0.18880 0.03414 -0.04640 0.00560 7 1PY -0.02542 -0.10285 0.24122 0.33861 0.01682 8 1PZ -0.00334 0.02149 0.01457 0.03909 -0.00462 9 3 C 1S -0.01066 0.07260 -0.04646 -0.13586 -0.03012 10 1PX 0.04922 -0.04652 -0.07598 0.15371 0.00488 11 1PY -0.04117 -0.12977 -0.13910 -0.14758 -0.01265 12 1PZ -0.01756 -0.00464 0.00079 -0.04285 0.01490 13 4 C 1S 0.03333 0.08561 0.01155 0.17375 0.00908 14 1PX -0.02278 0.01751 0.10188 -0.13449 0.01610 15 1PY -0.02015 -0.00231 -0.14112 -0.13555 -0.02189 16 1PZ 0.01256 -0.00327 -0.03009 0.01072 -0.01332 17 5 C 1S -0.05759 0.22139 0.19279 -0.04456 0.01998 18 1PX 0.00712 -0.20000 0.06735 -0.04584 0.00343 19 1PY -0.06486 0.14204 0.11282 0.33114 0.01242 20 1PZ -0.01097 0.04718 0.00007 0.03836 0.00296 21 6 C 1S 0.06351 -0.21765 0.28727 0.04845 0.00426 22 1PX -0.10356 0.01250 -0.31074 0.33228 -0.00311 23 1PY 0.07446 -0.24083 -0.02750 -0.20448 -0.00938 24 1PZ 0.02509 -0.02493 0.04880 -0.07292 -0.00091 25 7 H 1S 0.20015 0.07227 -0.02040 0.07837 0.12374 26 8 H 1S 0.07941 0.53281 0.13681 -0.23580 -0.00353 27 9 H 1S -0.04463 -0.09336 0.42866 0.26125 0.00629 28 10 C 1S -0.23716 -0.06972 0.02274 -0.11231 -0.06649 29 1PX -0.05073 0.03913 0.00167 0.02973 -0.04615 30 1PY 0.10237 0.04064 0.01251 0.04833 0.09780 31 1PZ 0.05331 0.00043 -0.00238 0.03041 -0.06713 32 11 C 1S 0.17492 -0.02483 0.01046 0.07774 -0.05080 33 1PX 0.08634 0.02296 -0.01780 0.00042 -0.03423 34 1PY 0.08820 0.02481 0.03281 0.03147 0.00822 35 1PZ -0.06093 0.00444 0.00393 0.01043 0.04862 36 12 H 1S 0.10485 -0.28709 -0.21114 -0.23828 -0.02459 37 13 H 1S -0.15957 0.24876 -0.42570 0.29464 -0.00136 38 14 H 1S -0.17310 0.01320 -0.01952 -0.05307 0.04602 39 15 H 1S 0.19736 0.04369 -0.01649 0.08841 0.00048 40 16 H 1S -0.09718 0.00492 -0.01153 -0.05911 -0.00074 41 17 O 1S 0.00380 -0.00051 0.00521 -0.00188 0.01118 42 1PX 0.08837 -0.00524 -0.00554 0.00962 -0.09862 43 1PY -0.15415 -0.00104 0.00486 -0.00388 -0.00221 44 1PZ -0.02226 -0.00165 0.00915 -0.01505 0.01533 45 18 S 1S -0.02432 -0.00221 -0.00124 -0.00187 0.01071 46 1PX -0.01682 -0.00304 0.00228 -0.00419 -0.00177 47 1PY -0.04581 0.00504 -0.00185 0.00543 -0.02210 48 1PZ 0.02599 0.00382 0.00018 0.00218 -0.00253 49 1D 0 -0.12752 -0.00046 0.00643 -0.01244 0.02898 50 1D+1 0.01237 -0.00947 -0.01402 0.03449 -0.36769 51 1D-1 0.74677 0.01598 -0.07084 0.11106 -0.23852 52 1D+2 -0.07309 -0.00056 0.07421 -0.08195 -0.49389 53 1D-2 0.19949 -0.03489 -0.01648 -0.05818 0.70627 54 19 O 1S 0.00221 -0.00105 0.00021 -0.00049 -0.00033 55 1PX 0.00000 0.00345 0.00160 -0.00319 0.06051 56 1PY -0.13145 -0.00280 0.01382 -0.01865 0.03988 57 1PZ -0.01274 0.00170 -0.00105 0.00145 -0.00150 56 57 V V Eigenvalues -- 0.23395 0.26673 1 1 C 1S -0.02209 0.00197 2 1PX -0.03766 0.00219 3 1PY -0.00235 -0.00082 4 1PZ 0.00605 -0.00064 5 2 C 1S 0.03105 -0.00366 6 1PX -0.01936 0.00164 7 1PY 0.02785 -0.00316 8 1PZ 0.00534 0.00050 9 3 C 1S 0.01715 -0.00380 10 1PX 0.06952 -0.01398 11 1PY -0.02279 0.00177 12 1PZ -0.01083 -0.00317 13 4 C 1S 0.03279 0.00311 14 1PX -0.03774 0.00293 15 1PY 0.00758 0.00121 16 1PZ 0.01584 0.00303 17 5 C 1S -0.03340 0.00011 18 1PX -0.02108 0.00007 19 1PY 0.02415 0.00062 20 1PZ 0.00313 -0.00065 21 6 C 1S -0.00554 0.00033 22 1PX 0.04546 -0.00062 23 1PY -0.01735 0.00057 24 1PZ -0.00833 0.00026 25 7 H 1S 0.05128 -0.01764 26 8 H 1S -0.01127 -0.00023 27 9 H 1S -0.00122 0.00150 28 10 C 1S -0.12687 0.05774 29 1PX -0.03518 0.04085 30 1PY -0.06247 0.03147 31 1PZ -0.05626 0.02491 32 11 C 1S 0.07600 0.02283 33 1PX 0.05751 0.02413 34 1PY 0.02116 0.00300 35 1PZ -0.08244 -0.02712 36 12 H 1S 0.00394 0.00032 37 13 H 1S 0.04164 -0.00074 38 14 H 1S -0.07604 -0.01541 39 15 H 1S 0.02452 -0.01019 40 16 H 1S 0.00344 -0.00011 41 17 O 1S 0.02135 0.01627 42 1PX 0.09397 0.03484 43 1PY -0.14601 -0.07572 44 1PZ 0.07805 0.03602 45 18 S 1S -0.01076 0.06507 46 1PX -0.03920 0.05903 47 1PY -0.13721 -0.01529 48 1PZ 0.02939 0.24629 49 1D 0 0.03009 0.86967 50 1D+1 -0.05028 -0.04265 51 1D-1 -0.16992 0.14083 52 1D+2 0.78678 -0.02421 53 1D-2 0.46757 -0.00954 54 19 O 1S -0.00472 -0.13139 55 1PX 0.00883 0.00710 56 1PY 0.05441 0.00820 57 1PZ 0.00670 0.34269 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10460 2 1PX -0.05970 1.02899 3 1PY -0.03781 0.04272 1.00156 4 1PZ 0.00565 -0.00304 -0.00518 0.98389 5 2 C 1S 0.29327 0.44490 -0.19899 -0.09109 1.10919 6 1PX -0.43181 -0.46911 0.27178 0.21342 0.00642 7 1PY 0.21600 0.27059 -0.02445 -0.10785 -0.06576 8 1PZ 0.09026 0.21356 -0.10861 0.63782 -0.00803 9 3 C 1S -0.00307 -0.01933 -0.00131 0.00306 0.29619 10 1PX 0.00049 0.00661 -0.00601 -0.00241 -0.39565 11 1PY 0.00234 0.02252 0.00556 -0.00517 -0.27034 12 1PZ 0.00012 0.00102 0.00108 -0.00231 0.03995 13 4 C 1S -0.02365 -0.01051 -0.01112 0.00199 -0.00768 14 1PX 0.01493 -0.00854 0.02186 -0.04914 0.00047 15 1PY 0.00674 0.01715 -0.01418 0.02826 0.01074 16 1PZ -0.00173 -0.05101 0.02449 -0.31812 0.00150 17 5 C 1S 0.00137 -0.00812 -0.00560 0.00118 -0.02403 18 1PX 0.00003 0.00805 0.02088 0.00084 0.00062 19 1PY 0.01074 -0.00896 0.01706 0.00252 0.01665 20 1PZ 0.00097 -0.00169 -0.00141 0.00423 0.00105 21 6 C 1S 0.28864 -0.02869 0.48796 0.04892 0.00153 22 1PX 0.04197 0.11135 0.04073 0.09153 -0.00853 23 1PY -0.48680 0.04990 -0.63146 -0.12533 0.00536 24 1PZ -0.05189 0.09268 -0.12373 0.62270 0.00173 25 7 H 1S 0.00468 0.00645 -0.00106 -0.00320 -0.01316 26 8 H 1S 0.57122 -0.65109 -0.45780 0.06560 -0.01923 27 9 H 1S -0.01531 -0.01482 0.00350 0.00337 0.56862 28 10 C 1S 0.02425 0.03423 -0.01349 -0.00761 -0.02082 29 1PX -0.03342 -0.04503 0.02166 0.00739 0.02913 30 1PY 0.01300 0.02210 -0.00813 -0.00072 0.01105 31 1PZ 0.00963 0.01169 -0.00464 -0.01460 -0.00852 32 11 C 1S 0.00428 0.00263 -0.00090 0.00228 0.01961 33 1PX -0.00568 0.00037 -0.00207 0.00947 -0.03181 34 1PY -0.00754 -0.00451 -0.00065 -0.00567 -0.02490 35 1PZ -0.00007 0.00400 -0.00212 0.02647 0.00185 36 12 H 1S 0.04453 -0.00223 0.06342 0.00584 0.00917 37 13 H 1S -0.01813 -0.00158 -0.01974 -0.00101 0.04356 38 14 H 1S -0.00170 -0.00755 0.00355 -0.03483 -0.00424 39 15 H 1S 0.00132 0.00258 -0.00097 0.00309 0.00512 40 16 H 1S -0.00135 0.00611 -0.00418 0.04193 -0.00452 41 17 O 1S -0.00038 -0.00110 0.00035 0.00007 0.00494 42 1PX 0.00162 0.00076 0.00099 0.00595 0.00280 43 1PY 0.00191 0.00150 -0.00006 -0.00275 0.00557 44 1PZ -0.00146 -0.00327 0.00121 -0.00469 0.00592 45 18 S 1S 0.00057 0.00013 -0.00104 -0.00182 0.00609 46 1PX 0.00763 0.01189 -0.00389 0.00106 -0.03755 47 1PY 0.00355 0.00668 -0.00152 -0.00633 -0.01920 48 1PZ 0.00090 0.00106 0.00011 -0.00220 -0.00307 49 1D 0 -0.00068 -0.00062 0.00006 0.00295 -0.00123 50 1D+1 -0.00253 -0.00360 0.00129 0.00020 0.00946 51 1D-1 -0.00127 -0.00229 0.00086 0.00063 0.00684 52 1D+2 0.00178 0.00332 -0.00091 -0.00105 -0.00123 53 1D-2 -0.00115 -0.00183 0.00092 0.00028 0.00784 54 19 O 1S -0.00038 -0.00040 0.00013 0.00087 0.00082 55 1PX -0.00179 -0.00333 0.00121 -0.00386 0.01048 56 1PY -0.00175 -0.00313 0.00091 0.00121 0.00819 57 1PZ 0.00091 0.00058 -0.00045 -0.00462 0.00099 6 7 8 9 10 6 1PX 0.98328 7 1PY -0.00940 1.07185 8 1PZ 0.00799 0.00453 1.03697 9 3 C 1S 0.40969 0.28446 -0.03896 1.07825 10 1PX -0.37709 -0.35191 0.13727 -0.00791 0.91968 11 1PY -0.35591 -0.13028 -0.01393 0.00283 0.02070 12 1PZ 0.13487 -0.01240 0.61995 0.00267 0.00905 13 4 C 1S -0.01344 -0.01899 -0.00051 0.30994 -0.01859 14 1PX 0.00241 -0.01854 -0.00025 0.05252 0.12639 15 1PY 0.02120 0.01935 -0.00327 -0.48879 0.02343 16 1PZ 0.00521 0.00331 0.01545 -0.05178 0.09228 17 5 C 1S 0.00326 -0.01707 -0.00120 -0.00607 -0.00156 18 1PX -0.03126 0.00190 -0.04744 -0.01313 -0.00232 19 1PY 0.00177 0.00639 0.03140 0.01590 0.01815 20 1PZ -0.04969 0.02923 -0.31929 0.00410 0.00392 21 6 C 1S 0.00266 -0.01091 -0.00138 -0.02453 0.01471 22 1PX 0.01084 0.00858 -0.00328 -0.01368 -0.00503 23 1PY -0.02201 0.01704 0.00525 0.00903 -0.00970 24 1PZ -0.00652 0.00160 -0.01033 0.00180 -0.05522 25 7 H 1S -0.01586 -0.01005 -0.03358 0.00809 0.01195 26 8 H 1S 0.01631 -0.01169 -0.00329 0.04714 -0.05027 27 9 H 1S 0.05633 -0.79315 -0.08016 -0.01364 0.02479 28 10 C 1S -0.01812 0.00775 0.00395 0.24643 0.38271 29 1PX 0.02545 0.02228 -0.00682 -0.42022 -0.48404 30 1PY -0.01112 -0.00486 0.00797 0.23600 0.32850 31 1PZ -0.01570 0.00471 -0.04033 0.10583 0.15904 32 11 C 1S 0.02511 0.01984 -0.00059 -0.00338 -0.00251 33 1PX -0.03993 -0.03200 0.00746 0.02474 0.00854 34 1PY -0.03106 -0.02145 0.00085 0.01150 -0.01405 35 1PZ 0.00082 0.00287 -0.00908 -0.00386 -0.00939 36 12 H 1S -0.00062 0.00457 0.00019 0.04592 -0.00001 37 13 H 1S -0.05525 0.02842 0.01168 0.00695 -0.00754 38 14 H 1S -0.00460 -0.00469 0.00340 0.02398 0.00275 39 15 H 1S 0.01694 0.00047 0.06253 0.00976 0.00553 40 16 H 1S -0.00639 -0.00399 -0.00293 0.01933 -0.01179 41 17 O 1S 0.00632 0.00599 -0.00424 -0.01312 -0.00982 42 1PX 0.00311 0.00021 -0.00426 0.02067 0.00404 43 1PY 0.00466 0.00141 -0.00271 0.01697 0.02426 44 1PZ 0.00772 0.00686 -0.00337 -0.02492 -0.01957 45 18 S 1S 0.00699 0.00244 -0.00508 0.01517 0.01949 46 1PX -0.03385 -0.02166 0.03531 0.00204 0.00146 47 1PY -0.02326 -0.01549 0.01924 0.01766 0.03229 48 1PZ -0.00508 0.00100 -0.00742 -0.00278 0.00287 49 1D 0 0.00044 -0.00193 0.00702 -0.00402 -0.01103 50 1D+1 0.00903 0.00480 -0.00532 -0.00719 -0.01067 51 1D-1 0.00795 0.00431 -0.00249 -0.00904 -0.01104 52 1D+2 -0.00422 -0.00241 0.00258 0.01547 0.03088 53 1D-2 0.00707 0.00521 -0.00685 -0.00579 -0.00589 54 19 O 1S 0.00122 0.00015 0.00171 -0.00166 -0.00263 55 1PX 0.00915 0.00537 -0.00988 0.01112 0.01038 56 1PY 0.00957 0.00791 -0.01033 -0.01523 -0.01607 57 1PZ 0.00016 0.00052 -0.00544 0.01159 0.01612 11 12 13 14 15 11 1PY 0.93782 12 1PZ -0.00276 0.96117 13 4 C 1S 0.49009 0.04496 1.10259 14 1PX 0.06407 0.09205 0.02063 0.97858 15 1PY -0.60538 -0.12286 0.01067 -0.00239 0.98096 16 1PZ -0.12981 0.63781 -0.00636 0.00697 -0.00363 17 5 C 1S -0.00281 -0.00024 0.29555 -0.43055 0.19542 18 1PX -0.01256 0.00126 0.44175 -0.47055 0.26774 19 1PY 0.01234 -0.00317 -0.20888 0.26962 -0.01940 20 1PZ 0.00451 0.01029 -0.09390 0.20516 -0.10843 21 6 C 1S -0.00436 -0.00267 -0.00106 0.00384 -0.00014 22 1PX -0.00601 -0.05324 -0.01664 0.01363 -0.01912 23 1PY -0.01918 0.03012 -0.00092 0.00968 0.00505 24 1PZ 0.03016 -0.31555 0.00384 -0.00438 0.00569 25 7 H 1S -0.01910 0.02141 0.03094 -0.00482 -0.04174 26 8 H 1S -0.03647 0.00499 0.00667 -0.00643 -0.00201 27 9 H 1S 0.00256 -0.00288 0.04511 0.00756 -0.05910 28 10 C 1S -0.18696 -0.07746 -0.00863 -0.00095 0.02371 29 1PX 0.30231 0.14678 0.02298 0.01812 -0.02534 30 1PY -0.07318 -0.07165 -0.01981 0.01293 0.04037 31 1PZ -0.07700 0.11370 -0.00264 -0.00556 0.01483 32 11 C 1S -0.00898 -0.00487 0.24827 0.35402 0.25425 33 1PX 0.03916 -0.01332 -0.35920 -0.36047 -0.35427 34 1PY 0.02068 0.01337 -0.32997 -0.41781 -0.21818 35 1PZ -0.00298 -0.03912 0.00672 0.01520 0.00661 36 12 H 1S 0.05894 0.00537 -0.01541 0.02654 -0.00391 37 13 H 1S 0.00275 0.00136 0.04616 -0.05607 0.02640 38 14 H 1S 0.03345 0.06039 -0.01032 -0.02193 -0.00273 39 15 H 1S -0.00540 -0.04288 0.01267 0.01193 -0.02218 40 16 H 1S 0.03125 -0.06339 -0.01425 -0.01701 -0.01584 41 17 O 1S -0.00718 0.00194 0.01814 0.01294 0.02637 42 1PX 0.02011 -0.00484 0.05671 0.06318 0.04680 43 1PY -0.01680 -0.00095 0.04592 0.04078 0.04396 44 1PZ -0.00717 0.01129 0.00956 0.00026 0.01453 45 18 S 1S -0.01884 -0.00771 -0.00619 -0.00335 0.00048 46 1PX -0.01844 -0.01748 0.03021 0.02371 -0.00706 47 1PY 0.00424 0.00618 -0.00711 -0.00266 -0.02401 48 1PZ -0.00199 0.00749 0.01018 0.00716 0.01013 49 1D 0 0.00588 -0.00383 -0.00387 -0.00392 -0.00735 50 1D+1 0.00794 0.00304 -0.01144 -0.01082 0.00066 51 1D-1 0.00051 0.00215 0.00690 0.00731 0.01002 52 1D+2 -0.01067 -0.00217 -0.00175 0.00039 0.00376 53 1D-2 0.00411 0.00472 0.00550 0.00849 0.01275 54 19 O 1S 0.00299 -0.00100 -0.00218 -0.00121 -0.00228 55 1PX 0.00140 0.00635 -0.01005 -0.01173 0.00440 56 1PY 0.00016 0.00484 0.00179 0.00084 0.00718 57 1PZ -0.01270 0.00316 0.00044 -0.00082 0.00487 16 17 18 19 20 16 1PZ 1.03063 17 5 C 1S 0.08940 1.10518 18 1PX 0.20850 -0.00880 0.97016 19 1PY -0.10781 0.06901 -0.00077 1.06471 20 1PZ 0.60181 0.00663 0.00537 0.00519 1.00211 21 6 C 1S -0.00053 0.29318 -0.39591 -0.28783 0.03728 22 1PX -0.00739 0.41135 -0.37903 -0.35575 0.13973 23 1PY 0.00128 0.27428 -0.35774 -0.13484 -0.01776 24 1PZ -0.02083 -0.04264 0.13915 -0.01865 0.65822 25 7 H 1S -0.04578 -0.00368 -0.00529 0.00304 -0.00113 26 8 H 1S 0.00076 0.04379 -0.05037 -0.03777 0.00428 27 9 H 1S -0.00706 0.01019 0.00151 -0.00538 -0.00071 28 10 C 1S 0.00175 0.01963 0.02686 -0.01568 -0.00707 29 1PX -0.01296 -0.03537 -0.05022 0.02580 0.00501 30 1PY 0.00734 0.01957 0.02523 -0.01245 -0.00845 31 1PZ -0.04615 0.00657 0.00778 -0.00445 -0.01164 32 11 C 1S -0.02756 -0.02937 -0.02727 -0.00729 -0.00026 33 1PX 0.04351 0.00448 -0.00684 -0.00857 -0.01362 34 1PY 0.02497 0.01099 0.03345 -0.00554 0.00286 35 1PZ 0.13420 0.00632 0.00345 0.00554 -0.03566 36 12 H 1S -0.00411 0.56901 -0.05602 0.79305 0.08486 37 13 H 1S 0.01180 -0.01949 0.01196 0.01439 -0.00009 38 14 H 1S -0.02553 -0.00583 0.00562 -0.00119 0.04893 39 15 H 1S 0.06663 -0.00007 0.00073 -0.00043 0.00413 40 16 H 1S 0.03479 0.00307 -0.00289 0.00326 -0.06021 41 17 O 1S 0.00276 0.01040 0.01409 -0.00081 -0.00160 42 1PX -0.01208 -0.04427 -0.05227 0.01575 -0.00197 43 1PY 0.00151 0.00481 0.00751 0.00023 0.00329 44 1PZ -0.01429 0.01663 0.02013 -0.00275 0.00025 45 18 S 1S -0.00168 0.00973 0.01312 -0.00546 0.00271 46 1PX 0.02421 -0.00154 -0.00332 0.00451 0.00012 47 1PY 0.01035 -0.00398 -0.00396 -0.00207 0.00607 48 1PZ -0.00331 -0.00079 -0.00045 0.00125 0.00104 49 1D 0 0.00805 -0.00224 -0.00315 0.00082 -0.00191 50 1D+1 -0.00454 -0.00068 -0.00045 -0.00056 0.00006 51 1D-1 0.00044 0.00245 0.00256 0.00044 -0.00070 52 1D+2 0.00620 0.00382 0.00490 -0.00171 -0.00078 53 1D-2 -0.00680 -0.00296 -0.00404 0.00094 -0.00088 54 19 O 1S 0.00041 -0.00082 -0.00128 0.00023 -0.00078 55 1PX -0.01109 -0.00093 0.00005 -0.00111 0.00353 56 1PY -0.00706 0.00458 0.00484 -0.00021 -0.00316 57 1PZ -0.00507 0.00475 0.00712 -0.00268 0.00430 21 22 23 24 25 21 6 C 1S 1.10439 22 1PX -0.06463 1.04546 23 1PY 0.02737 -0.03541 0.99291 24 1PZ 0.01239 -0.00787 0.00407 1.01526 25 7 H 1S -0.00080 0.00298 -0.00364 0.02546 0.80710 26 8 H 1S -0.01865 -0.00378 0.02095 0.00325 -0.00332 27 9 H 1S 0.04433 0.00652 -0.06315 -0.00695 0.01894 28 10 C 1S 0.00461 0.00293 0.00175 -0.00012 0.50645 29 1PX -0.00648 0.00004 0.00172 0.00459 0.02647 30 1PY 0.00651 0.00297 0.00009 -0.00456 -0.72925 31 1PZ 0.00218 0.00653 -0.00192 0.03070 0.39297 32 11 C 1S 0.02606 0.03456 0.02122 -0.00530 0.00513 33 1PX -0.02561 -0.03033 -0.02191 -0.00248 -0.00387 34 1PY -0.02379 -0.03304 -0.02110 0.00805 -0.00004 35 1PZ -0.00098 -0.00404 0.00018 -0.01017 0.00095 36 12 H 1S -0.01604 -0.01554 -0.00817 0.00265 0.00588 37 13 H 1S 0.57158 -0.70784 0.33747 0.14696 0.00044 38 14 H 1S 0.00177 0.00272 0.00027 0.00170 0.00518 39 15 H 1S -0.00082 -0.00799 0.00443 -0.04346 0.04165 40 16 H 1S -0.00031 -0.00107 -0.00088 -0.00256 0.00846 41 17 O 1S -0.00059 -0.00153 0.00005 0.00201 0.01609 42 1PX 0.01179 0.01750 0.00959 0.00149 -0.00496 43 1PY 0.00320 0.00313 0.00243 0.00055 -0.05053 44 1PZ -0.00302 -0.00374 -0.00197 0.00620 0.01049 45 18 S 1S -0.00100 -0.00168 -0.00121 0.00178 0.00574 46 1PX 0.00160 -0.00224 0.00154 -0.02170 0.01588 47 1PY 0.00129 -0.00004 0.00017 -0.00996 -0.04677 48 1PZ 0.00065 0.00126 0.00024 0.00497 0.02611 49 1D 0 -0.00022 -0.00079 0.00028 -0.00486 -0.02170 50 1D+1 -0.00064 0.00007 -0.00038 0.00361 -0.01963 51 1D-1 -0.00026 -0.00021 0.00019 0.00088 -0.00976 52 1D+2 0.00032 -0.00072 -0.00030 -0.00213 -0.02860 53 1D-2 0.00107 0.00251 0.00104 0.00367 0.00694 54 19 O 1S -0.00006 -0.00004 0.00009 -0.00103 -0.00444 55 1PX -0.00017 0.00109 -0.00058 0.00773 -0.00411 56 1PY -0.00131 -0.00049 -0.00064 0.00670 0.02750 57 1PZ -0.00018 -0.00020 -0.00077 0.00396 0.00916 26 27 28 29 30 26 8 H 1S 0.85440 27 9 H 1S -0.01353 0.84794 28 10 C 1S -0.00736 -0.01376 1.13369 29 1PX 0.01274 0.01280 0.06712 1.11262 30 1PY -0.00525 -0.01281 0.00227 0.04425 1.16916 31 1PZ -0.00329 -0.00640 0.00384 0.01374 -0.02041 32 11 C 1S 0.00597 -0.00689 -0.02251 -0.01159 -0.02271 33 1PX -0.00786 0.01209 -0.01140 -0.04207 -0.00734 34 1PY -0.00585 0.00939 0.02419 0.01128 0.02059 35 1PZ 0.00016 -0.00089 0.00886 0.01555 0.00917 36 12 H 1S -0.01322 0.00935 -0.00883 0.01193 -0.01014 37 13 H 1S -0.01248 -0.01237 0.00541 -0.00953 0.00347 38 14 H 1S 0.00015 0.00542 0.00373 -0.00064 -0.00275 39 15 H 1S 0.00067 0.00442 0.50515 0.06079 -0.12059 40 16 H 1S -0.00038 0.00383 -0.00218 -0.00606 -0.00327 41 17 O 1S 0.00114 -0.00188 0.01047 0.02179 -0.00271 42 1PX 0.00193 0.00240 0.03698 0.05330 0.02403 43 1PY 0.00044 -0.00134 0.04539 0.06968 0.07181 44 1PZ 0.00136 -0.00196 0.01864 0.02050 -0.01148 45 18 S 1S 0.00036 -0.00052 0.07589 0.15529 0.11655 46 1PX -0.00735 -0.00653 -0.36025 -0.48471 -0.41064 47 1PY -0.00484 0.00042 -0.18647 -0.29823 -0.10551 48 1PZ -0.00050 -0.00149 -0.05329 -0.08104 -0.05781 49 1D 0 0.00012 0.00088 -0.03152 -0.04538 -0.02772 50 1D+1 0.00190 0.00198 0.07733 0.12228 0.09629 51 1D-1 0.00145 0.00018 0.04424 0.07748 0.04334 52 1D+2 -0.00140 -0.00070 0.01792 0.00273 0.06293 53 1D-2 0.00151 0.00066 0.07733 0.11974 0.06804 54 19 O 1S 0.00024 0.00042 0.00685 0.00936 0.00574 55 1PX 0.00205 0.00215 0.12090 0.16783 0.13215 56 1PY 0.00216 -0.00033 0.06293 0.08505 0.02727 57 1PZ -0.00028 -0.00091 0.01763 0.04096 0.03522 31 32 33 34 35 31 1PZ 1.19151 32 11 C 1S -0.01298 1.09745 33 1PX -0.01427 -0.05985 0.82955 34 1PY 0.01568 0.09349 0.06068 0.99120 35 1PZ 0.00913 0.04513 0.09526 -0.05474 1.10128 36 12 H 1S -0.00372 -0.01433 0.00703 0.01975 0.00288 37 13 H 1S 0.00204 -0.00904 0.00631 0.01010 0.00116 38 14 H 1S -0.00178 0.52290 -0.14211 0.60312 -0.54104 39 15 H 1S -0.81380 0.00295 0.00199 -0.00261 -0.00712 40 16 H 1S 0.00564 0.52934 0.18427 0.27465 0.75197 41 17 O 1S 0.01524 0.08067 0.25119 -0.13895 -0.09727 42 1PX 0.01652 -0.34190 -0.50300 0.38280 0.26295 43 1PY 0.01589 0.12001 0.26649 -0.00570 -0.10879 44 1PZ -0.00394 0.14207 0.30857 -0.17078 -0.01908 45 18 S 1S 0.07006 0.05130 0.08957 -0.04452 -0.04582 46 1PX -0.20388 0.00306 0.04375 -0.02802 -0.01201 47 1PY -0.11019 0.02519 -0.04046 0.04690 -0.02155 48 1PZ 0.08112 -0.01635 -0.00183 -0.01068 0.00488 49 1D 0 -0.07309 -0.01106 -0.02772 0.01980 0.01499 50 1D+1 0.00780 -0.00563 -0.02093 0.01576 0.00603 51 1D-1 -0.00322 0.00649 0.04131 -0.03250 -0.01053 52 1D+2 0.01103 0.00608 0.02296 -0.01706 -0.00566 53 1D-2 0.04935 -0.01563 -0.02289 0.02035 0.00629 54 19 O 1S -0.02214 -0.00558 -0.01221 0.00627 0.00411 55 1PX 0.06570 0.00430 -0.01896 0.01524 0.00421 56 1PY 0.03759 0.00126 0.04754 -0.04204 -0.01056 57 1PZ 0.06016 0.02789 0.04876 -0.02346 -0.02267 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S -0.01330 0.85082 38 14 H 1S 0.01411 -0.00094 0.84477 39 15 H 1S 0.00183 0.00064 0.00902 0.80515 40 16 H 1S 0.00917 0.00099 0.00189 -0.00912 0.85289 41 17 O 1S 0.00120 0.00160 -0.01383 -0.00198 0.01898 42 1PX -0.00808 -0.00945 0.01202 0.00415 -0.01657 43 1PY -0.00254 -0.00001 0.00909 0.00100 -0.02771 44 1PZ 0.00246 0.00284 0.00723 0.01694 -0.08304 45 18 S 1S -0.00046 0.00206 0.01624 -0.01020 0.00016 46 1PX 0.00289 0.00009 -0.04210 -0.00057 -0.00834 47 1PY 0.00040 -0.00036 0.09958 -0.00595 -0.00674 48 1PZ -0.00033 -0.00011 -0.01414 -0.06227 -0.02270 49 1D 0 0.00038 -0.00043 -0.00216 0.04201 0.02035 50 1D+1 -0.00053 -0.00022 0.01038 0.02000 0.00303 51 1D-1 -0.00003 0.00015 -0.02605 0.01720 -0.00553 52 1D+2 -0.00076 0.00085 -0.01633 -0.00765 0.00580 53 1D-2 -0.00144 -0.00100 -0.00252 -0.00393 -0.00325 54 19 O 1S 0.00008 -0.00020 0.00255 0.02156 0.00848 55 1PX -0.00120 -0.00018 0.00945 -0.01860 -0.00168 56 1PY 0.00021 0.00073 -0.03478 -0.01115 0.01412 57 1PZ -0.00053 0.00112 0.00403 -0.05570 -0.01568 41 42 43 44 45 41 17 O 1S 1.86818 42 1PX 0.15669 1.47904 43 1PY 0.06992 0.21927 1.52062 44 1PZ -0.16278 0.17526 0.11325 1.70440 45 18 S 1S 0.00017 0.06515 -0.15032 0.07045 1.83092 46 1PX -0.08904 0.10826 0.31256 -0.15065 0.27531 47 1PY 0.23174 0.16204 -0.50545 0.37398 -0.09211 48 1PZ -0.08659 -0.01419 0.21310 0.14653 -0.20134 49 1D 0 0.01805 -0.04469 -0.01958 -0.16084 -0.04027 50 1D+1 0.02478 -0.03098 -0.10508 0.01763 -0.08215 51 1D-1 -0.06175 -0.02296 0.20659 -0.03795 0.02718 52 1D+2 -0.03629 -0.07248 0.08544 -0.10799 0.02001 53 1D-2 -0.00086 0.07266 0.13315 -0.03990 -0.01690 54 19 O 1S 0.02023 -0.00662 -0.02959 -0.04518 0.08299 55 1PX 0.03590 -0.03768 -0.11413 0.07135 -0.10418 56 1PY -0.10267 -0.03088 0.16924 -0.15753 0.02278 57 1PZ -0.03009 0.03268 -0.01494 0.12700 -0.24471 46 47 48 49 50 46 1PX 1.04361 47 1PY -0.02067 0.76799 48 1PZ -0.13807 0.05230 0.78723 49 1D 0 -0.00753 0.00888 0.19062 0.08238 50 1D+1 -0.07444 0.00608 0.03974 0.00676 0.10890 51 1D-1 0.00394 -0.00063 0.00334 -0.00658 -0.00582 52 1D+2 0.01462 -0.07189 -0.00858 0.00482 -0.00223 53 1D-2 -0.06485 -0.06993 0.01410 -0.00549 0.02007 54 19 O 1S 0.00503 0.01719 0.35343 0.07075 0.00864 55 1PX 0.39034 -0.02107 0.01216 -0.02417 0.37663 56 1PY -0.01855 0.51829 -0.08325 -0.02545 -0.00542 57 1PZ 0.11079 -0.10773 -0.78875 -0.26673 -0.06305 51 52 53 54 55 51 1D-1 0.10135 52 1D+2 0.02902 0.02244 53 1D-2 0.03987 0.01354 0.03930 54 19 O 1S 0.00144 -0.00080 -0.00072 1.88527 55 1PX -0.00071 0.00620 0.05193 0.00980 1.77376 56 1PY 0.35519 0.06284 0.09243 0.01258 0.01678 57 1PZ -0.00989 -0.00176 -0.00839 0.27198 -0.06610 56 57 56 1PY 1.70570 57 1PZ 0.00148 1.32686 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10460 2 1PX 0.00000 1.02899 3 1PY 0.00000 0.00000 1.00156 4 1PZ 0.00000 0.00000 0.00000 0.98389 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10919 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 0.98328 7 1PY 0.00000 1.07185 8 1PZ 0.00000 0.00000 1.03697 9 3 C 1S 0.00000 0.00000 0.00000 1.07825 10 1PX 0.00000 0.00000 0.00000 0.00000 0.91968 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 0.93782 12 1PZ 0.00000 0.96117 13 4 C 1S 0.00000 0.00000 1.10259 14 1PX 0.00000 0.00000 0.00000 0.97858 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98096 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1.03063 17 5 C 1S 0.00000 1.10518 18 1PX 0.00000 0.00000 0.97016 19 1PY 0.00000 0.00000 0.00000 1.06471 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00211 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 6 C 1S 1.10439 22 1PX 0.00000 1.04546 23 1PY 0.00000 0.00000 0.99291 24 1PZ 0.00000 0.00000 0.00000 1.01526 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.80710 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 8 H 1S 0.85440 27 9 H 1S 0.00000 0.84794 28 10 C 1S 0.00000 0.00000 1.13369 29 1PX 0.00000 0.00000 0.00000 1.11262 30 1PY 0.00000 0.00000 0.00000 0.00000 1.16916 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1PZ 1.19151 32 11 C 1S 0.00000 1.09745 33 1PX 0.00000 0.00000 0.82955 34 1PY 0.00000 0.00000 0.00000 0.99120 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.10128 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 12 H 1S 0.85236 37 13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.84477 39 15 H 1S 0.00000 0.00000 0.00000 0.80515 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85289 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 17 O 1S 1.86818 42 1PX 0.00000 1.47904 43 1PY 0.00000 0.00000 1.52062 44 1PZ 0.00000 0.00000 0.00000 1.70440 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.83092 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1PX 1.04361 47 1PY 0.00000 0.76799 48 1PZ 0.00000 0.00000 0.78723 49 1D 0 0.00000 0.00000 0.00000 0.08238 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.10890 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1D-1 0.10135 52 1D+2 0.00000 0.02244 53 1D-2 0.00000 0.00000 0.03930 54 19 O 1S 0.00000 0.00000 0.00000 1.88527 55 1PX 0.00000 0.00000 0.00000 0.00000 1.77376 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 1.70570 57 1PZ 0.00000 1.32686 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98328 7 1PY 1.07185 8 1PZ 1.03697 9 3 C 1S 1.07825 10 1PX 0.91968 11 1PY 0.93782 12 1PZ 0.96117 13 4 C 1S 1.10259 14 1PX 0.97858 15 1PY 0.98096 16 1PZ 1.03063 17 5 C 1S 1.10518 18 1PX 0.97016 19 1PY 1.06471 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99291 24 1PZ 1.01526 25 7 H 1S 0.80710 26 8 H 1S 0.85440 27 9 H 1S 0.84794 28 10 C 1S 1.13369 29 1PX 1.11262 30 1PY 1.16916 31 1PZ 1.19151 32 11 C 1S 1.09745 33 1PX 0.82955 34 1PY 0.99120 35 1PZ 1.10128 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.84477 39 15 H 1S 0.80515 40 16 H 1S 0.85289 41 17 O 1S 1.86818 42 1PX 1.47904 43 1PY 1.52062 44 1PZ 1.70440 45 18 S 1S 1.83092 46 1PX 1.04361 47 1PY 0.76799 48 1PZ 0.78723 49 1D 0 0.08238 50 1D+1 0.10890 51 1D-1 0.10135 52 1D+2 0.02244 53 1D-2 0.03930 54 19 O 1S 1.88527 55 1PX 1.77376 56 1PY 1.70570 57 1PZ 1.32686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201288 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092754 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807098 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019477 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844766 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805152 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852890 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572235 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784116 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.691589 Mulliken charges: 1 1 C -0.119034 2 C -0.201288 3 C 0.103070 4 C -0.092754 5 C -0.142168 6 C -0.158011 7 H 0.192902 8 H 0.145595 9 H 0.152065 10 C -0.606978 11 C -0.019477 12 H 0.147644 13 H 0.149182 14 H 0.155234 15 H 0.194848 16 H 0.147110 17 O -0.572235 18 S 1.215884 19 O -0.691589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049223 3 C 0.103070 4 C -0.092754 5 C 0.005476 6 C -0.008830 10 C -0.219228 11 C 0.282867 17 O -0.572235 18 S 1.215884 19 O -0.691589 APT charges: 1 1 C -0.133486 2 C -0.242757 3 C 0.192380 4 C -0.109760 5 C -0.124431 6 C -0.241833 7 H 0.217877 8 H 0.180702 9 H 0.178506 10 C -0.813885 11 C 0.083820 12 H 0.170479 13 H 0.188373 14 H 0.131759 15 H 0.200805 16 H 0.113396 17 O -0.781057 18 S 1.564292 19 O -0.775166 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047216 2 C -0.064251 3 C 0.192380 4 C -0.109760 5 C 0.046049 6 C -0.053460 10 C -0.395203 11 C 0.328975 17 O -0.781057 18 S 1.564292 19 O -0.775166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4422 Y= -0.9274 Z= -2.6643 Tot= 3.1683 N-N= 3.431234462394D+02 E-N=-6.145779786599D+02 KE=-3.440769081526D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938731 2 O -1.103574 -1.088997 3 O -1.065811 -0.917319 4 O -1.003195 -0.996262 5 O -0.980778 -0.942756 6 O -0.920395 -0.884438 7 O -0.861070 -0.837724 8 O -0.810155 -0.726946 9 O -0.785168 -0.775381 10 O -0.706046 -0.673638 11 O -0.649435 -0.581850 12 O -0.616400 -0.549609 13 O -0.590189 -0.545410 14 O -0.587719 -0.554703 15 O -0.572347 -0.572010 16 O -0.545467 -0.494894 17 O -0.535344 -0.463339 18 O -0.526526 -0.505353 19 O -0.515157 -0.451711 20 O -0.487797 -0.437053 21 O -0.474578 -0.430443 22 O -0.468024 -0.415079 23 O -0.450905 -0.407470 24 O -0.445708 -0.378482 25 O -0.409661 -0.292056 26 O -0.396659 -0.290022 27 O -0.359012 -0.392933 28 O -0.348010 -0.387054 29 O -0.328906 -0.272184 30 V 0.004053 -0.286047 31 V 0.005500 -0.279952 32 V 0.010261 -0.112223 33 V 0.026745 -0.144372 34 V 0.049450 -0.127088 35 V 0.090081 -0.244027 36 V 0.111623 -0.130464 37 V 0.123307 -0.211518 38 V 0.137213 -0.203392 39 V 0.161653 -0.226206 40 V 0.170560 -0.208459 41 V 0.174441 -0.172416 42 V 0.178261 -0.223512 43 V 0.180069 -0.225855 44 V 0.185533 -0.201710 45 V 0.192956 -0.249394 46 V 0.200423 -0.249355 47 V 0.202210 -0.236714 48 V 0.206750 -0.196388 49 V 0.209258 -0.238111 50 V 0.210840 -0.180768 51 V 0.216918 -0.144839 52 V 0.220325 -0.229987 53 V 0.222541 -0.228576 54 V 0.226302 -0.190803 55 V 0.228712 -0.123000 56 V 0.233952 -0.106311 57 V 0.266728 -0.032245 Total kinetic energy from orbitals=-3.440769081526D+01 Exact polarizability: 119.842 0.605 102.520 -1.173 0.691 50.097 Approx polarizability: 87.922 -0.830 93.837 -2.990 0.626 44.300 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.4818 -0.0952 -0.0831 1.1111 1.3601 2.9553 Low frequencies --- 28.0528 97.3080 141.4310 Diagonal vibrational polarizability: 183.2517155 48.6040087 58.5021298 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 28.0522 97.3079 141.4310 Red. masses -- 4.1176 5.3545 2.9739 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6998 9.0419 11.4335 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.13 0.01 -0.02 0.14 0.04 0.00 0.07 2 6 0.05 -0.01 0.02 0.04 -0.01 0.22 0.04 -0.02 0.11 3 6 0.03 0.01 -0.09 -0.01 0.03 0.05 0.03 -0.01 0.03 4 6 0.02 0.01 -0.09 -0.05 0.04 -0.08 0.03 -0.01 0.02 5 6 0.04 -0.01 0.03 -0.09 0.03 -0.24 0.02 0.01 -0.09 6 6 0.06 -0.03 0.14 -0.06 0.00 -0.14 0.02 0.01 -0.09 7 1 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 8 1 0.09 -0.04 0.22 0.05 -0.05 0.29 0.05 -0.01 0.14 9 1 0.06 -0.01 0.02 0.09 -0.02 0.41 0.05 -0.03 0.20 10 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 12 1 0.03 -0.01 0.03 -0.14 0.05 -0.42 0.01 0.02 -0.18 13 1 0.07 -0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 15 1 0.07 0.31 -0.25 -0.07 0.17 -0.08 -0.04 0.16 -0.14 16 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 17 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 18 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 19 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 4 5 6 A A A Frequencies -- 225.5662 254.8556 294.4433 Red. masses -- 3.1011 3.3822 7.3310 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3683 3.3200 19.5531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.16 0.04 0.00 0.00 -0.11 0.06 0.00 2 6 0.04 -0.02 0.16 0.03 -0.01 0.00 -0.16 -0.08 0.05 3 6 0.03 -0.01 0.18 0.05 -0.02 0.02 -0.08 -0.19 -0.01 4 6 0.04 -0.01 0.18 0.06 -0.02 0.00 0.06 -0.19 -0.02 5 6 0.03 -0.01 0.16 0.06 -0.01 -0.01 0.12 -0.07 0.01 6 6 -0.02 0.01 -0.15 0.06 0.01 0.01 0.02 0.07 -0.02 7 1 0.07 -0.05 -0.22 0.05 0.08 0.61 0.06 -0.11 -0.17 8 1 -0.05 0.03 -0.38 0.04 0.02 0.00 -0.19 0.16 -0.01 9 1 0.07 -0.03 0.28 0.02 -0.01 0.00 -0.27 -0.09 0.12 10 6 0.00 0.03 -0.04 0.02 -0.12 0.16 -0.04 -0.08 -0.09 11 6 -0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 -0.07 -0.02 12 1 0.04 -0.03 0.28 0.07 -0.01 -0.02 0.24 -0.06 0.05 13 1 -0.06 0.02 -0.38 0.07 0.01 0.03 0.07 0.19 -0.06 14 1 -0.11 -0.15 -0.27 -0.04 0.05 0.02 -0.09 -0.23 -0.21 15 1 -0.11 0.22 -0.09 -0.03 -0.61 0.26 -0.04 0.01 -0.10 16 1 0.05 0.27 -0.20 -0.03 0.06 0.02 -0.29 0.16 -0.05 17 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 0.23 0.18 0.32 18 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 -0.03 -0.03 -0.07 19 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 0.03 0.28 -0.09 7 8 9 A A A Frequencies -- 339.0021 393.0354 410.0879 Red. masses -- 5.8883 9.0077 2.4849 Frc consts -- 0.3987 0.8198 0.2462 IR Inten -- 20.3611 26.3177 12.1359 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 -0.02 -0.19 -0.04 -0.02 0.02 0.00 0.06 2 6 0.15 0.05 -0.01 -0.13 0.05 0.00 -0.02 0.00 -0.16 3 6 0.03 0.22 0.02 -0.09 0.05 0.13 0.03 -0.03 0.18 4 6 -0.01 0.21 0.03 -0.12 0.04 0.00 0.05 -0.03 0.20 5 6 -0.11 0.02 0.02 -0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 -0.02 -0.14 -0.01 -0.20 -0.05 0.11 0.03 0.00 0.03 7 1 -0.26 0.04 0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 8 1 0.16 -0.24 -0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 9 1 0.32 0.06 -0.03 -0.10 0.06 -0.08 -0.09 0.04 -0.55 10 6 -0.10 0.00 0.05 0.02 0.20 0.10 0.00 0.00 0.00 11 6 0.07 0.13 -0.01 0.09 -0.17 -0.05 -0.01 0.02 0.00 12 1 -0.28 0.01 0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 13 1 -0.08 -0.26 -0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 14 1 0.20 0.02 -0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 15 1 -0.18 -0.19 0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 16 1 0.04 0.26 -0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 17 8 0.10 -0.02 0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 18 16 -0.07 -0.19 -0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 19 8 -0.02 0.16 -0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0803 454.8384 568.7210 Red. masses -- 6.2517 2.6999 6.2561 Frc consts -- 0.7037 0.3291 1.1922 IR Inten -- 21.6891 1.4222 1.5904 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.08 -0.02 -0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 -0.03 -0.06 0.01 -0.08 -0.03 0.31 0.07 3 6 0.14 -0.02 -0.12 -0.06 0.02 -0.12 0.18 0.00 -0.05 4 6 -0.11 -0.05 0.06 0.04 0.00 0.12 0.14 0.01 0.03 5 6 -0.07 0.07 0.06 0.01 -0.04 0.09 -0.04 -0.29 -0.06 6 6 -0.10 0.14 -0.07 -0.05 -0.02 -0.19 -0.25 -0.03 0.08 7 1 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 8 1 0.17 0.06 0.25 0.04 -0.08 0.57 -0.09 -0.17 -0.13 9 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 -0.05 0.28 0.11 10 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 0.10 -0.21 -0.10 11 6 -0.21 -0.03 0.02 0.06 -0.01 -0.01 0.08 0.16 0.02 12 1 0.05 0.07 0.13 0.00 -0.06 0.23 -0.06 -0.26 -0.17 13 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 -0.14 0.14 0.14 14 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 15 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 0.16 -0.22 -0.09 16 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 17 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 18 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 19 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 13 14 15 A A A Frequencies -- 613.8599 639.1971 663.1215 Red. masses -- 6.2073 3.4263 5.8100 Frc consts -- 1.3781 0.8248 1.5053 IR Inten -- 36.0210 26.4169 68.1142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 -0.01 0.02 0.01 -0.08 -0.02 0.00 0.06 2 6 -0.15 -0.04 0.05 0.03 -0.01 0.08 0.02 0.10 -0.06 3 6 -0.14 0.03 -0.09 -0.03 0.03 -0.19 0.08 0.00 0.19 4 6 0.17 0.06 -0.02 0.00 -0.02 0.22 0.01 0.04 -0.19 5 6 0.18 -0.07 -0.07 -0.05 0.05 -0.07 0.02 -0.07 0.05 6 6 0.19 -0.10 -0.02 -0.01 0.00 0.08 -0.05 -0.02 -0.05 7 1 -0.12 0.12 0.07 -0.05 0.15 0.23 0.17 -0.11 -0.20 8 1 -0.28 0.02 0.01 0.00 0.01 -0.22 0.05 -0.09 0.12 9 1 -0.02 -0.05 0.24 0.09 -0.04 0.36 -0.01 0.12 -0.34 10 6 -0.08 0.08 0.01 -0.03 0.00 -0.10 0.01 -0.03 0.02 11 6 0.03 0.24 0.07 0.06 -0.12 0.04 0.08 -0.08 -0.03 12 1 0.07 -0.08 -0.04 -0.10 0.07 -0.39 0.05 -0.09 0.32 13 1 0.30 0.09 0.10 -0.02 -0.06 0.20 -0.04 0.04 -0.13 14 1 0.13 0.07 -0.18 0.00 -0.32 -0.19 0.46 -0.01 -0.02 15 1 -0.05 0.06 0.02 0.11 -0.34 0.00 -0.12 0.21 -0.04 16 1 0.03 0.48 -0.05 0.19 0.14 -0.10 0.03 -0.23 0.06 17 8 -0.21 -0.17 0.10 0.07 -0.14 0.04 0.03 -0.32 0.17 18 16 0.13 0.02 -0.02 -0.05 0.10 -0.01 -0.09 0.18 -0.05 19 8 -0.05 0.02 -0.02 0.02 0.01 0.00 0.00 0.01 -0.05 16 17 18 A A A Frequencies -- 747.0161 792.7613 828.0719 Red. masses -- 4.9324 1.2669 4.6029 Frc consts -- 1.6217 0.4691 1.8596 IR Inten -- 22.7592 47.7795 13.0766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 2 6 0.03 0.05 -0.01 0.00 0.02 0.05 -0.02 0.28 0.01 3 6 0.03 -0.01 -0.08 0.01 0.01 -0.01 0.10 0.10 0.04 4 6 0.06 -0.08 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 5 6 0.06 -0.16 -0.05 0.03 -0.02 0.04 0.06 0.12 -0.02 6 6 -0.06 0.03 0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 7 1 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 8 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 9 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 10 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 11 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 12 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 13 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 14 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 15 1 0.31 0.39 0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 16 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 17 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 18 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 19 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 19 20 21 A A A Frequencies -- 854.8648 873.4644 897.5168 Red. masses -- 1.9680 2.7180 1.4063 Frc consts -- 0.8474 1.2218 0.6674 IR Inten -- 41.3157 16.6411 10.1601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 -0.10 -0.03 0.01 -0.02 0.01 -0.06 2 6 -0.03 0.01 -0.02 -0.06 -0.09 0.04 -0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 -0.09 0.05 0.01 -0.01 0.05 4 6 -0.04 0.03 0.02 -0.06 0.05 0.01 0.00 0.00 0.00 5 6 -0.02 0.10 0.05 -0.06 0.15 -0.02 0.02 -0.01 0.09 6 6 0.05 -0.04 0.04 0.01 -0.02 -0.04 0.00 0.00 0.03 7 1 0.02 -0.33 -0.40 0.43 0.16 0.22 0.12 0.10 0.11 8 1 -0.10 0.01 -0.11 -0.16 0.07 0.06 0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 0.06 -0.06 0.51 10 6 0.10 -0.10 0.15 0.22 0.03 -0.11 0.02 0.02 -0.05 11 6 0.02 0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 -0.06 12 1 -0.16 0.12 -0.26 -0.11 0.10 0.31 -0.09 0.05 -0.53 13 1 -0.03 -0.03 -0.32 0.03 -0.08 0.26 -0.03 0.02 -0.18 14 1 0.05 0.04 0.01 0.16 0.12 0.01 0.11 0.19 0.12 15 1 0.38 0.47 0.03 0.22 -0.38 -0.02 -0.12 -0.18 -0.01 16 1 0.04 0.00 0.00 0.12 0.08 -0.01 -0.04 -0.19 0.05 17 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.02 18 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 19 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 943.8702 971.1851 984.4341 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8445 0.9640 0.9800 IR Inten -- 2.2865 8.7461 0.4744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.02 0.00 -0.10 -0.02 0.01 -0.13 2 6 -0.02 0.01 -0.10 0.01 -0.01 0.09 0.01 -0.01 0.07 3 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 0.01 -0.08 -0.02 0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 -0.01 0.09 0.00 0.00 0.00 0.02 -0.01 0.15 7 1 0.15 0.04 0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 8 1 -0.04 0.01 -0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 9 1 0.08 -0.04 0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 10 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.03 0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 12 1 0.03 -0.01 0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 13 1 -0.09 0.03 -0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 14 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 15 1 -0.17 -0.10 -0.02 0.04 0.01 0.00 0.06 0.02 0.01 16 1 0.05 0.35 -0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 17 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 18 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1058.0267 1070.2353 1092.8881 Red. masses -- 2.3502 5.3044 1.7023 Frc consts -- 1.5501 3.5797 1.1980 IR Inten -- 96.0092 124.0501 39.5882 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.05 0.18 0.02 0.01 -0.05 -0.01 2 6 -0.08 -0.04 -0.02 0.17 0.05 -0.03 -0.04 0.00 0.03 3 6 0.06 0.07 0.09 -0.11 -0.17 0.03 0.02 0.04 -0.07 4 6 0.05 -0.05 -0.03 -0.12 0.16 0.03 0.03 -0.05 0.00 5 6 -0.07 -0.01 0.01 0.17 0.00 -0.03 -0.05 0.02 0.01 6 6 0.01 0.08 0.01 -0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 -0.58 0.05 0.08 0.17 0.09 0.13 0.59 0.01 -0.02 8 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 -0.05 0.03 0.00 9 1 0.13 -0.04 0.10 -0.38 0.00 0.10 0.16 0.03 -0.10 10 6 0.00 0.01 -0.06 -0.06 0.00 -0.03 0.01 -0.01 0.03 11 6 0.02 0.00 0.00 0.06 -0.08 -0.02 0.01 0.01 -0.01 12 1 0.15 0.01 0.01 -0.40 -0.05 0.06 0.13 0.04 -0.03 13 1 -0.07 -0.09 0.00 0.17 0.25 0.00 -0.07 -0.11 0.00 14 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 -0.07 0.04 0.05 15 1 0.66 -0.13 0.05 0.14 -0.10 0.02 -0.71 0.06 -0.04 16 1 -0.03 0.01 0.01 0.06 0.06 -0.06 0.02 -0.01 0.00 17 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 18 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 0.08 19 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 -0.13 28 29 30 A A A Frequencies -- 1114.6135 1151.5127 1155.3816 Red. masses -- 5.7585 1.2212 1.3544 Frc consts -- 4.2151 0.9541 1.0652 IR Inten -- 37.0784 4.8382 4.0747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.01 -0.03 0.00 -0.07 -0.06 0.01 2 6 -0.02 -0.11 -0.01 0.00 0.04 0.00 0.05 -0.05 -0.01 3 6 -0.05 0.09 0.00 0.01 -0.04 -0.01 -0.02 0.00 0.01 4 6 0.10 0.10 0.04 -0.01 -0.06 0.03 -0.03 0.00 -0.01 5 6 -0.01 0.00 -0.01 0.01 0.05 0.00 0.04 0.05 0.00 6 6 -0.09 0.06 0.02 -0.01 0.00 0.00 -0.08 0.05 0.02 7 1 0.03 -0.10 -0.12 0.01 0.05 0.07 0.02 0.00 0.01 8 1 -0.08 0.05 0.02 0.18 -0.30 -0.06 0.17 -0.40 -0.06 9 1 0.24 -0.07 -0.05 -0.03 0.03 0.02 0.48 -0.02 -0.08 10 6 0.09 -0.05 0.00 -0.04 0.01 0.00 0.00 -0.01 -0.01 11 6 0.33 -0.26 -0.15 0.00 0.04 0.03 -0.02 0.02 0.00 12 1 0.07 0.01 0.03 0.28 0.07 -0.01 0.39 0.09 -0.06 13 1 -0.07 0.07 0.02 -0.08 -0.15 0.00 0.16 0.52 0.02 14 1 0.61 -0.10 -0.18 0.58 0.00 -0.17 -0.16 0.01 0.04 15 1 -0.05 -0.05 -0.01 0.04 0.06 0.00 0.09 0.01 0.00 16 1 -0.26 -0.10 0.00 -0.59 0.07 0.14 0.19 -0.01 -0.04 17 8 -0.28 0.18 0.09 0.01 0.00 -0.05 0.01 -0.01 0.01 18 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.4983 1204.4506 1234.9948 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2250 39.4309 44.0931 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 2 6 -0.02 0.06 0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 3 6 0.00 -0.06 0.00 -0.03 0.00 0.02 0.06 0.01 -0.01 4 6 0.02 -0.06 -0.03 0.02 0.01 0.00 0.01 -0.03 0.00 5 6 0.01 0.07 0.01 0.00 -0.01 0.00 -0.05 0.01 0.01 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 7 1 -0.10 0.04 0.06 0.45 0.22 0.46 -0.27 0.16 0.39 8 1 0.26 -0.38 -0.08 -0.06 0.12 0.02 0.14 -0.21 -0.04 9 1 -0.27 0.03 0.05 0.27 0.04 -0.02 -0.35 -0.05 0.05 10 6 -0.03 0.02 0.00 -0.07 -0.07 -0.04 0.04 -0.04 -0.02 11 6 0.07 0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.01 -0.01 12 1 0.26 0.09 -0.05 -0.05 -0.01 0.01 -0.27 -0.01 0.04 13 1 -0.24 -0.48 -0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 14 1 -0.29 0.07 0.13 -0.03 0.01 0.02 0.01 0.05 0.07 15 1 0.02 0.05 0.00 0.40 0.48 -0.09 -0.24 0.42 -0.12 16 1 0.42 0.00 -0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 17 8 -0.04 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 19 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.7000 1245.3254 1275.7699 Red. masses -- 1.1665 1.2192 1.4380 Frc consts -- 1.0613 1.1140 1.3790 IR Inten -- 19.1139 4.0968 45.8924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 0.05 -0.04 -0.01 2 6 0.05 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 0.06 0.01 -0.01 4 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 -0.07 -0.04 0.00 5 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.03 0.01 6 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 -0.01 7 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 0.35 -0.03 -0.12 8 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 -0.02 0.06 0.01 9 1 0.14 0.01 -0.02 -0.02 0.00 0.00 -0.31 0.00 0.05 10 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.10 0.02 0.02 11 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 0.01 0.00 12 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 0.20 -0.01 -0.04 13 1 -0.04 -0.08 0.00 0.03 0.07 0.00 0.22 0.35 0.00 14 1 0.27 0.31 0.33 0.00 0.30 0.42 0.41 -0.01 -0.14 15 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 0.24 -0.11 0.05 16 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 0.48 -0.03 -0.10 17 8 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.04 0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.1362 1304.3028 1347.7512 Red. masses -- 2.0717 1.3131 4.2123 Frc consts -- 2.0065 1.3161 4.5080 IR Inten -- 32.7133 16.5570 1.8432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.14 -0.11 0.01 2 6 0.01 0.06 0.00 -0.06 0.00 0.01 0.14 -0.11 -0.03 3 6 0.06 -0.13 -0.02 -0.04 -0.01 0.00 0.24 -0.05 -0.05 4 6 -0.05 -0.16 -0.01 0.04 -0.01 -0.01 0.21 0.05 -0.03 5 6 -0.03 0.05 0.01 0.03 -0.01 0.00 0.10 0.15 0.00 6 6 0.01 0.01 0.00 0.02 0.04 0.00 -0.16 0.07 0.03 7 1 -0.09 -0.01 -0.09 -0.18 0.00 0.04 0.13 0.03 -0.03 8 1 -0.06 0.10 0.02 0.17 -0.21 -0.05 -0.32 0.16 0.07 9 1 0.60 0.10 -0.09 0.34 0.03 -0.05 -0.42 -0.15 0.05 10 6 -0.09 0.07 0.02 0.06 -0.01 -0.01 -0.17 0.07 0.03 11 6 0.14 0.07 -0.03 -0.11 -0.02 0.03 -0.13 -0.06 0.02 12 1 -0.65 -0.02 0.11 -0.33 -0.04 0.05 -0.45 0.10 0.08 13 1 0.08 0.15 0.00 -0.09 -0.18 0.00 -0.24 -0.11 0.03 14 1 -0.09 0.04 0.02 0.52 -0.05 -0.20 0.14 -0.07 -0.09 15 1 0.00 -0.10 0.04 -0.12 0.02 -0.02 0.07 0.00 0.04 16 1 -0.06 -0.01 0.03 0.50 -0.07 -0.09 0.14 -0.09 -0.01 17 8 -0.03 0.00 0.02 0.00 0.03 0.00 0.00 0.01 0.00 18 16 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8961 1535.4598 1645.0286 Red. masses -- 4.6875 4.9084 10.4028 Frc consts -- 6.0322 6.8182 16.5861 IR Inten -- 18.4588 35.5785 0.9479 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.20 0.01 2 6 0.00 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 3 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 4 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 5 6 -0.06 0.18 0.03 -0.20 0.04 0.04 0.34 0.19 -0.04 6 6 -0.17 -0.17 0.01 0.04 -0.22 -0.03 -0.26 -0.40 0.01 7 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 -0.01 -0.04 8 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 9 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.02 -0.04 -0.01 10 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 12 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 13 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.03 0.14 0.01 14 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 15 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 16 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.5869 2647.8713 2663.4577 Red. masses -- 10.6789 1.0840 1.0861 Frc consts -- 17.0794 4.4779 4.5395 IR Inten -- 16.6925 51.2331 102.3060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.27 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 -0.62 0.27 8 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 12 1 0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.14 0.02 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 15 1 0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 0.16 0.71 16 1 0.10 0.01 -0.02 0.17 0.34 0.73 0.00 0.00 0.01 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.5682 2732.0774 2747.7472 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6094 4.7578 IR Inten -- 65.5855 102.8446 26.3370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 7 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 9 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 10 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.62 0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 14 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 15 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 16 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4795 2757.7634 2767.2928 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0430 205.8727 130.6676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 7 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 8 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 9 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.63 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 13 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 15 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.838932449.042222931.58165 X 0.99998 0.00115 -0.00653 Y -0.00098 0.99966 0.02608 Z 0.00656 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02955 Rotational constants (GHZ): 2.14891 0.73692 0.61562 Zero-point vibrational energy 355785.0 (Joules/Mol) 85.03465 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.36 140.00 203.49 324.54 366.68 (Kelvin) 423.64 487.75 565.49 590.02 628.86 654.41 818.26 883.21 919.66 954.08 1074.79 1140.61 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.26 1539.83 1572.42 1603.68 1656.77 1662.33 1672.57 1732.93 1776.88 1787.97 1791.74 1835.55 1844.71 1876.60 1939.11 2126.36 2209.18 2366.83 2370.51 3809.69 3832.12 3901.34 3930.85 3953.39 3960.20 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099713 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021705 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.324 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.880 Vibration 1 0.593 1.984 5.963 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136523D-45 -45.864793 -105.607589 Total V=0 0.292389D+17 16.465961 37.914276 Vib (Bot) 0.181426D-59 -59.741301 -137.559429 Vib (Bot) 1 0.738148D+01 0.868144 1.998974 Vib (Bot) 2 0.211014D+01 0.324311 0.746753 Vib (Bot) 3 0.143715D+01 0.157501 0.362659 Vib (Bot) 4 0.874853D+00 -0.058065 -0.133700 Vib (Bot) 5 0.764037D+00 -0.116886 -0.269139 Vib (Bot) 6 0.647892D+00 -0.188498 -0.434032 Vib (Bot) 7 0.548085D+00 -0.261152 -0.601325 Vib (Bot) 8 0.455787D+00 -0.341239 -0.785731 Vib (Bot) 9 0.431397D+00 -0.365123 -0.840727 Vib (Bot) 10 0.396431D+00 -0.401832 -0.925253 Vib (Bot) 11 0.375545D+00 -0.425338 -0.979377 Vib (Bot) 12 0.270959D+00 -0.567097 -1.305789 Vib (Bot) 13 0.239774D+00 -0.620198 -1.428059 Vib (V=0) 0.388556D+03 2.589453 5.962436 Vib (V=0) 1 0.789840D+01 0.897539 2.066660 Vib (V=0) 2 0.266857D+01 0.426278 0.981541 Vib (V=0) 3 0.202164D+01 0.305704 0.703909 Vib (V=0) 4 0.150765D+01 0.178302 0.410555 Vib (V=0) 5 0.141310D+01 0.150173 0.345786 Vib (V=0) 6 0.131839D+01 0.120044 0.276412 Vib (V=0) 7 0.124189D+01 0.094082 0.216633 Vib (V=0) 8 0.117657D+01 0.070616 0.162600 Vib (V=0) 9 0.116038D+01 0.064601 0.148748 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051279 0.118074 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023054 0.053085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943994 13.686551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038280 -0.000039623 0.000031534 2 6 0.000068467 -0.000009937 -0.000011800 3 6 -0.000018456 0.000033626 -0.000013634 4 6 -0.000032338 -0.000047310 0.000015474 5 6 0.000058524 0.000005003 -0.000008851 6 6 -0.000022252 0.000053902 -0.000020296 7 1 -0.000010289 0.000005404 -0.000005296 8 1 0.000005158 0.000003428 -0.000005923 9 1 -0.000011398 -0.000001193 -0.000004113 10 6 0.000017083 -0.000014733 0.000025814 11 6 0.000007426 0.000038233 -0.000005602 12 1 -0.000006119 -0.000002152 0.000005372 13 1 0.000002965 -0.000006449 0.000006176 14 1 0.000000413 -0.000014280 0.000001518 15 1 0.000005430 0.000006221 -0.000007638 16 1 -0.000000152 -0.000014729 0.000008541 17 8 -0.000032793 -0.000057361 -0.000020580 18 16 0.000002403 0.000052500 -0.000026510 19 8 0.000004208 0.000009450 0.000035815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068467 RMS 0.000024784 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059058 RMS 0.000011714 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00033 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03737 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19255 0.20704 0.24240 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35817 0.37867 0.40882 Eigenvalues --- 0.48195 0.49692 0.52485 0.53148 0.53978 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 69.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066949 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00003 0.00000 -0.00019 -0.00019 2.63290 R2 2.64545 0.00004 0.00000 0.00020 0.00020 2.64565 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66229 0.00003 0.00000 0.00019 0.00019 2.66248 R5 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65476 -0.00002 0.00000 -0.00018 -0.00018 2.65458 R7 2.81655 0.00001 0.00000 -0.00003 -0.00003 2.81652 R8 2.65749 0.00003 0.00000 0.00020 0.00020 2.65769 R9 2.84449 0.00001 0.00000 0.00002 0.00002 2.84451 R10 2.63350 -0.00003 0.00000 -0.00018 -0.00018 2.63332 R11 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09414 0.00000 0.00000 -0.00004 -0.00004 2.09409 R14 2.09684 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R15 3.44472 0.00002 0.00000 0.00018 0.00018 3.44490 R16 2.09969 -0.00001 0.00000 -0.00006 -0.00006 2.09963 R17 2.10127 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R18 2.69686 0.00000 0.00000 0.00005 0.00005 2.69690 R19 3.18892 -0.00006 0.00000 -0.00044 -0.00044 3.18848 R20 2.76662 -0.00004 0.00000 -0.00008 -0.00008 2.76654 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09554 0.00001 0.00000 0.00014 0.00014 2.09569 A3 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08658 0.00001 0.00000 0.00018 0.00018 2.08676 A6 2.08790 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05701 0.00001 0.00000 0.00006 0.00006 2.05707 A9 2.14555 -0.00001 0.00000 -0.00007 -0.00007 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15995 0.00000 0.00000 0.00011 0.00011 2.16006 A12 2.03666 -0.00001 0.00000 -0.00015 -0.00015 2.03651 A13 2.10888 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A14 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A15 2.08569 0.00001 0.00000 0.00014 0.00014 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09658 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A18 2.09717 0.00001 0.00000 0.00015 0.00015 2.09731 A19 1.93627 0.00001 0.00000 0.00018 0.00018 1.93645 A20 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A21 1.98434 0.00000 0.00000 -0.00009 -0.00009 1.98425 A22 1.85337 0.00000 0.00000 0.00014 0.00014 1.85352 A23 1.89575 -0.00001 0.00000 -0.00016 -0.00016 1.89559 A24 1.87500 0.00000 0.00000 0.00003 0.00003 1.87503 A25 1.95184 0.00000 0.00000 -0.00001 -0.00001 1.95183 A26 1.92890 -0.00001 0.00000 -0.00015 -0.00015 1.92875 A27 2.00144 0.00000 0.00000 0.00014 0.00014 2.00157 A28 1.90876 0.00001 0.00000 0.00021 0.00021 1.90897 A29 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A30 1.88250 0.00000 0.00000 -0.00017 -0.00017 1.88234 A31 2.05559 0.00001 0.00000 0.00044 0.00044 2.05603 A32 1.69643 0.00000 0.00000 0.00016 0.00016 1.69659 A33 1.87780 -0.00001 0.00000 -0.00012 -0.00012 1.87767 A34 1.91621 0.00000 0.00000 0.00018 0.00018 1.91639 D1 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D2 3.13881 0.00000 0.00000 -0.00004 -0.00004 3.13877 D3 -3.13925 0.00000 0.00000 0.00001 0.00001 -3.13924 D4 -0.00067 0.00000 0.00000 -0.00002 -0.00002 -0.00070 D5 -0.00156 0.00000 0.00000 -0.00029 -0.00029 -0.00185 D6 -3.14048 0.00000 0.00000 -0.00031 -0.00031 -3.14078 D7 3.13793 0.00000 0.00000 -0.00031 -0.00031 3.13762 D8 -0.00099 0.00000 0.00000 -0.00032 -0.00032 -0.00131 D9 -0.00060 0.00001 0.00000 0.00046 0.00046 -0.00014 D10 -3.12270 0.00001 0.00000 0.00074 0.00074 -3.12195 D11 -3.13918 0.00000 0.00000 0.00050 0.00050 -3.13867 D12 0.02192 0.00001 0.00000 0.00078 0.00078 0.02270 D13 0.00227 -0.00001 0.00000 -0.00063 -0.00063 0.00164 D14 3.11410 -0.00001 0.00000 -0.00069 -0.00069 3.11340 D15 3.12332 -0.00001 0.00000 -0.00092 -0.00092 3.12240 D16 -0.04803 -0.00001 0.00000 -0.00099 -0.00099 -0.04902 D17 -0.61562 -0.00001 0.00000 0.00065 0.00065 -0.61497 D18 1.42592 0.00000 0.00000 0.00088 0.00088 1.42680 D19 -2.75833 0.00000 0.00000 0.00079 0.00079 -2.75754 D20 2.54625 0.00000 0.00000 0.00094 0.00094 2.54719 D21 -1.69539 0.00000 0.00000 0.00116 0.00116 -1.69423 D22 0.40354 0.00000 0.00000 0.00108 0.00108 0.40462 D23 -0.00365 0.00000 0.00000 0.00035 0.00035 -0.00330 D24 3.13571 0.00000 0.00000 0.00035 0.00035 3.13606 D25 -3.11754 0.00000 0.00000 0.00040 0.00040 -3.11714 D26 0.02182 0.00000 0.00000 0.00041 0.00041 0.02222 D27 2.25527 0.00000 0.00000 -0.00019 -0.00019 2.25507 D28 -1.89698 0.00000 0.00000 -0.00004 -0.00004 -1.89702 D29 0.23511 0.00000 0.00000 -0.00027 -0.00027 0.23484 D30 -0.91531 0.00000 0.00000 -0.00025 -0.00025 -0.91557 D31 1.21563 0.00001 0.00000 -0.00010 -0.00010 1.21553 D32 -2.93547 0.00000 0.00000 -0.00033 -0.00033 -2.93580 D33 0.00329 0.00000 0.00000 0.00012 0.00012 0.00340 D34 -3.14099 0.00000 0.00000 0.00013 0.00013 -3.14086 D35 -3.13607 0.00000 0.00000 0.00011 0.00011 -3.13596 D36 0.00284 0.00000 0.00000 0.00013 0.00013 0.00297 D37 -0.79624 0.00000 0.00000 -0.00022 -0.00022 -0.79646 D38 1.18395 0.00000 0.00000 0.00000 0.00000 1.18395 D39 -2.96105 0.00000 0.00000 -0.00027 -0.00027 -2.96132 D40 -0.98086 0.00000 0.00000 -0.00005 -0.00005 -0.98091 D41 1.32432 0.00000 0.00000 -0.00038 -0.00038 1.32395 D42 -2.97867 0.00000 0.00000 -0.00015 -0.00015 -2.97883 D43 -0.84868 0.00001 0.00000 0.00111 0.00111 -0.84757 D44 -2.96392 0.00001 0.00000 0.00105 0.00105 -2.96288 D45 1.30840 -0.00001 0.00000 0.00088 0.00088 1.30928 D46 1.06538 -0.00001 0.00000 -0.00084 -0.00084 1.06454 D47 -0.88353 0.00000 0.00000 -0.00082 -0.00082 -0.88435 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002345 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-8.586160D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|VHP115|17-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.1910245225,0.2197472136,0.1197118558|C,-1. 0716742722,-0.148616171,0.579475093|C,-2.1616757952,0.7388805215,0.484 423526|C,-1.9637801152,2.0092868716,-0.0816844692|C,-0.6859142416,2.37 04954188,-0.5445204037|C,0.3863047829,1.4859385958,-0.4445321019|H,-3. 62036228,-0.7998834208,0.8511985069|H,1.0243572219,-0.4766869325,0.197 2502193|H,-1.2177186,-1.1358235491,1.0149611558|C,-3.4771570144,0.2860 829706,1.0191539958|C,-3.0608546899,3.0235132837,-0.2647425662|H,-0.53 11098534,3.3534223762,-0.9891127477|H,1.3707430468,1.7770280291,-0.805 7331111|H,-2.7786092472,4.0163215373,0.1466340918|H,-3.5042870575,0.43 53781643,2.1183275114|H,-3.3175006434,3.1299873551,-1.3414100171|O,-4. 2643508498,2.7340772582,0.4455245369|S,-4.901387725,1.1771669435,0.311 7812202|O,-5.0012609991,0.8020156941,-1.0998412961||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0780082|RMSD=8.019e-010|RMSF=2.478e-005|ZeroPoi nt=0.1355113|Thermal=0.1450108|Dipole=0.5964755,-0.0791855,1.0916796|D ipoleDeriv=-0.213169,0.1151518,-0.0308267,0.0193024,-0.0824563,-0.0138 381,0.0194385,-0.0437318,-0.1048332,-0.2435896,-0.1071066,0.0299281,-0 .0002121,-0.2492661,0.014072,0.0122379,0.0408966,-0.2354142,0.4432391, 0.1206829,-0.0774626,0.3426493,-0.0232933,0.0151161,-0.2765428,0.05148 53,0.1571947,-0.2060075,-0.0522722,0.07623,-0.2397616,-0.0138811,0.034 2778,0.1566742,-0.00362,-0.1093902,-0.0235589,-0.0374059,-0.01687,-0.0 099028,-0.2007673,0.0248914,-0.0193904,0.0289661,-0.1489656,-0.3212275 ,-0.0067718,0.0285734,0.0522101,-0.2184111,0.0030625,0.0084814,0.01592 08,-0.1858607,0.1555039,0.0316559,-0.0119892,-0.0024042,0.302492,-0.05 15035,-0.0499358,0.0188171,0.1956351,0.2260258,-0.1027028,0.0267563,-0 .1201554,0.1793772,0.011482,0.0274862,0.0133042,0.1367034,0.09051,0.01 83127,0.0087436,0.000385,0.2678687,-0.0534216,0.0131333,-0.0495009,0.1 771392,-0.9367574,0.128002,-0.1130857,-0.1460358,-0.6513839,0.0941178, 0.0417435,0.0509221,-0.8535145,0.5565599,0.0046409,-0.1584408,-0.07800 67,-0.2937227,-0.0766324,-0.3266149,-0.1403836,-0.0113775,0.0940489,0. 0453475,-0.0037932,0.0537051,0.2476958,-0.0510652,-0.011361,-0.0541795 ,0.1696927,0.292268,0.0548884,-0.0495932,0.0693961,0.1070045,0.0050395 ,-0.063758,0.006563,0.1658465,0.0216033,-0.0468941,0.0329836,0.0017222 ,0.2430396,0.0323687,0.0664521,0.0954597,0.1306348,0.1183769,0.0179798 ,-0.0062854,0.063141,0.1656083,0.021189,0.0069386,-0.0439674,0.3184304 ,0.0340993,-0.0013982,0.0331103,-0.0050827,0.1188652,-0.0086118,0.0634 119,-0.0722282,0.1872234,-0.9900805,-0.3597852,0.044493,-0.0566948,-0. 797693,-0.0342703,0.1312,0.068259,-0.5553988,1.735163,0.1182612,0.0180 366,0.2388278,1.5544869,0.100146,0.93501,0.2593438,1.4032275,-0.833024 1,0.0594678,0.1695022,-0.1830528,-0.6555202,-0.0663734,-0.7346916,-0.2 42256,-0.8369529|Polar=119.3062551,-3.3557063,97.6325205,-4.2689063,-1 5.4768358,55.5198465|HyperPolar=95.6995917,45.217301,-65.5148463,-108. 2656613,-72.2455903,-0.1629841,7.6228048,32.7260922,38.6290093,92.3918 535|PG=C01 [X(C8H8O2S1)]|NImag=0||0.61448576,-0.01875714,0.56707314,-0 .10853229,-0.16867889,0.23688768,-0.28990373,0.00652028,0.05262843,0.6 3919687,-0.11298354,-0.10776680,0.04559584,-0.02985532,0.53697099,0.10 175869,0.01637452,-0.09567155,-0.11028862,-0.15384301,0.22934821,-0.08 462680,-0.01883300,0.02980161,-0.20610656,0.15807309,-0.03050206,0.641 99025,0.07965866,0.07942990,-0.05020133,0.04566844,-0.17330220,0.03244 052,-0.02100890,0.59421881,-0.01053637,-0.02577239,0.01776027,0.015094 07,0.00538179,-0.07063367,-0.11424853,-0.17291703,0.26438338,-0.047404 01,-0.04575331,0.02948672,0.07007114,0.00670319,-0.01813075,-0.0925262 2,0.03264867,-0.00621703,0.63425259,-0.04320707,-0.05627110,0.03248734 ,0.10144914,-0.06344406,0.00314705,-0.08009320,-0.26219701,0.10071910, -0.04995966,0.60855347,0.02868514,0.03288814,-0.02345544,-0.05731478,0 .02647835,0.00794715,0.04049287,0.07296081,-0.10374622,-0.09279130,-0. 17654954,0.25685098,0.07115637,0.10534068,-0.05894676,-0.10894592,0.02 178020,0.01673039,0.02505647,-0.13426563,0.04970257,-0.25902607,0.0050 0129,0.04613319,0.63224400,0.00622125,-0.06750460,0.02851928,0.0237999 7,-0.01300095,-0.00148593,-0.03714188,0.00119629,0.01058046,-0.1058808 2,-0.10332245,0.04211238,-0.06678172,0.55175705,-0.01887239,0.00404102 ,0.00932000,0.01680151,-0.00146557,-0.00654037,0.00977122,0.03457614,- 0.01193923,0.09098653,0.01462921,-0.09281101,-0.09224167,-0.15270488,0 .22671225,-0.09858200,-0.08602107,0.04338152,0.02579992,-0.03881745,0. 01108686,-0.02132515,0.03608747,-0.01030118,-0.08438596,-0.01553288,0. 02814028,-0.23583265,0.17804041,-0.03116276,0.60283447,0.03508437,-0.2 7198129,0.07567082,-0.13757578,-0.00116204,0.03650036,0.03753324,-0.09 409812,0.02773440,0.08224723,0.07749060,-0.04974732,0.05890034,-0.1856 6740,0.03609153,-0.05710092,0.58295310,-0.00612252,0.10523116,-0.10674 988,0.05147963,0.01272327,-0.01117236,-0.01095825,0.02832815,-0.012112 02,-0.01162893,-0.02574029,0.01883262,0.01781251,0.00648715,-0.0713372 4,-0.08986762,-0.16698630,0.23050804,0.00029332,0.00010022,0.00008977, -0.00277500,-0.00060082,0.00046487,-0.01154340,-0.02836840,0.00137417, -0.00209005,-0.00056474,0.00080371,0.00004806,-0.00008708,0.00059002,0 .00001361,-0.00004712,0.00000375,0.05277741,0.00016242,-0.00010139,0.0 0023588,-0.00030365,-0.00008250,-0.00018673,-0.01854111,-0.01753356,0. 00362843,-0.00009640,0.00009063,-0.00010252,-0.00009679,-0.00003599,0. 00016101,0.00020587,-0.00004804,-0.00001479,0.02985423,0.25382823,-0.0 0010210,-0.00016346,-0.00009788,0.00020317,0.00025594,-0.00003822,0.00 560954,0.00949943,0.00390684,0.00083205,-0.00009409,-0.00008110,0.0002 2324,0.00010252,-0.00032994,-0.00019775,0.00012297,-0.00002505,0.00264 961,0.02907522,0.03837558,-0.14287237,0.09010734,-0.01171389,-0.038506 40,0.01447667,0.00491464,-0.00204775,-0.00093512,0.00232984,0.00039204 ,0.00003517,-0.00010232,0.00013866,-0.00009316,0.00130170,0.00231586,0 .00664867,-0.00190174,-0.00001643,-0.00001347,0.00002087,0.18074694,0. 08995536,-0.11109603,0.00589617,0.00114880,0.00543606,-0.00018743,0.00 000713,0.00058237,0.00204465,-0.00022722,0.00020497,0.00010493,-0.0003 2504,-0.00179532,0.00293148,0.02001646,-0.03189356,0.01038723,0.000041 92,0.00008923,-0.00000181,-0.10951401,0.13915579,-0.01169225,0.0058626 5,-0.04144719,0.01039938,-0.00354159,0.00439246,0.00188210,0.00238898, 0.00428983,0.00003297,-0.00002828,0.00023456,0.00138384,0.00286843,0.0 0368239,-0.00731778,0.01368721,0.00196222,-0.00003741,-0.00002868,0.00 004308,0.00580202,-0.01999581,0.03030940,-0.01275269,-0.02662296,0.015 31929,-0.03744443,-0.02286261,0.00821972,-0.00096339,0.02418678,-0.008 04334,-0.00178851,0.00157158,0.00103346,0.00017315,0.00011254,-0.00006 277,-0.00250134,-0.00000524,0.00198732,-0.00104988,0.00011792,-0.00007 112,-0.00057769,-0.00072512,0.00010597,0.05846605,-0.01403279,-0.01361 667,0.01131792,-0.02284688,-0.18753873,0.06469591,0.01154753,-0.028665 55,0.01117737,0.00191826,-0.00064327,0.00188292,0.00030458,0.00054894, -0.00023502,-0.00042339,0.00101909,0.00191194,0.00030747,0.00045487,-0 .00001719,-0.00043738,0.00050827,-0.00064433,0.02354697,0.22982541,0.0 1020776,0.01436820,-0.00270909,0.00825448,0.06469730,-0.06956120,-0.00 307932,0.00819875,0.00337996,0.00094458,0.00195151,0.00411523,-0.00014 281,-0.00022165,0.00018491,0.00215887,0.00186305,0.00428809,-0.0001269 9,-0.00014738,0.00046793,-0.00001189,-0.00057597,-0.00110684,-0.018082 15,-0.08956075,0.06382926,-0.00061759,0.00353012,-0.00006754,-0.049808 45,0.00494655,0.01305760,-0.20244870,-0.05215206,0.05880959,-0.0133572 7,-0.01674319,0.01054293,0.00138751,-0.00074123,0.00170065,-0.00036873 ,-0.00080360,0.00045738,-0.03574131,-0.02379566,-0.00356203,-0.0002664 4,-0.00056644,0.00014170,-0.00137888,0.00017948,-0.00017764,0.42929096 ,0.00173960,-0.00057096,0.00179828,0.01287463,0.00710450,-0.00376008,- 0.05582980,-0.07395819,0.01831434,-0.02628789,-0.01578452,0.01576037,0 .00148110,-0.00160329,0.00282137,-0.00067615,0.00076929,-0.00015259,-0 .01891188,-0.20593295,-0.02766093,0.00033634,-0.00003013,-0.00024110,0 .00031717,-0.00130100,-0.00026347,0.04488659,0.39666129,0.00031080,0.0 0151837,0.00433571,0.00943420,-0.00202685,0.00519323,0.06087804,0.0176 4532,-0.08295431,0.01469824,0.01326665,-0.00465517,0.00014552,0.002708 98,0.00423236,0.00071670,-0.00000755,0.00004955,-0.00325320,-0.0283250 9,-0.03736761,-0.00021768,-0.00007197,-0.00041420,-0.00009435,-0.00020 116,-0.00190237,-0.04895046,0.00079222,0.38355968,0.00107746,0.0005419 5,-0.00040103,-0.00099013,-0.00096504,0.00171038,0.00498242,0.01306596 ,-0.00562020,-0.13449917,0.08510505,-0.02055452,-0.04522693,0.01623301 ,0.00529442,-0.00062894,-0.00224256,0.00234690,-0.00002378,-0.00015811 ,-0.00025104,-0.00035234,0.00017461,-0.00018519,0.00026418,0.00008657, -0.00023487,-0.00460198,0.00285545,0.00031896,0.45787031,0.00020555,-0 .00030744,0.00010724,-0.00078063,-0.00072367,0.00286119,0.01968521,-0. 03371076,0.01145577,0.07914286,-0.13871357,0.01706501,0.01159443,0.004 13833,-0.00244143,-0.00138206,0.00115878,0.00170523,-0.00051687,0.0002 6510,-0.00039426,-0.00011760,-0.00006106,-0.00030021,0.00030661,-0.000 32333,-0.00013354,0.00318472,0.00014819,0.00118952,-0.02123655,0.44668 191,-0.00047355,0.00021870,0.00004815,0.00237380,0.00283937,0.00390946 ,-0.00925676,0.01213931,0.00169539,-0.01814821,0.01397002,-0.06254335, 0.00642166,-0.00310029,0.00483576,0.00211634,0.00193150,0.00356194,-0. 00035737,0.00017981,0.00016628,0.00002012,-0.00044131,-0.00069798,-0.0 0033099,-0.00009057,-0.00025986,0.00342789,-0.00066020,-0.00221200,-0. 02031998,-0.00535633,0.39966585,-0.00182479,0.00188876,0.00105207,0.00 019868,-0.00001553,-0.00001978,-0.00233206,0.00046028,0.00169646,-0.01 296751,-0.02641601,0.01546305,-0.03798301,-0.02458243,0.00921820,-0.00 089286,0.02359520,-0.00809360,-0.00007920,-0.00001037,0.00004066,0.000 12027,0.00030018,-0.00023478,-0.00004154,-0.00009784,-0.00014935,-0.00 027298,-0.00053187,0.00007780,-0.00271590,-0.00072461,0.00069392,0.059 34667,0.00221038,-0.00027879,0.00188220,0.00009115,0.00059056,-0.00027 427,-0.00057804,0.00040467,0.00222422,-0.01337201,-0.01166203,0.010458 73,-0.02436560,-0.18524934,0.06526710,0.01071921,-0.03036735,0.0122791 3,-0.00007493,-0.00002257,0.00002927,0.00000020,-0.00035534,-0.0000101 3,-0.00009831,-0.00030912,-0.00018608,0.00042796,-0.00011955,-0.000215 77,-0.00082748,0.00001018,-0.00036691,0.02506469,0.22712978,0.00092783 ,0.00193908,0.00453274,-0.00010336,-0.00019543,0.00021126,0.00208526,0 .00187648,0.00397638,0.01027384,0.01372922,-0.00235970,0.00902650,0.06 529768,-0.07110585,-0.00273714,0.00909812,0.00277510,0.00002451,0.0000 0328,-0.00000069,-0.00011862,-0.00006986,-0.00029985,-0.00015270,-0.00 018370,-0.00070407,-0.00022837,-0.00003920,-0.00041061,0.00054012,-0.0 0043786,-0.00135204,-0.01927154,-0.09033293,0.06537716,-0.00810105,-0. 01258259,0.00843757,0.00051818,0.00016588,0.00109673,0.00005645,-0.000 25603,0.00019942,-0.00106656,0.00248829,0.00058323,-0.03745634,0.00520 709,0.00832648,-0.18618826,-0.04557271,0.05428472,-0.00004231,-0.00008 955,0.00006581,0.00075710,-0.00022347,-0.00037102,-0.00002519,-0.00014 767,-0.00000525,0.00043339,0.00010289,-0.00046512,-0.00042301,-0.00012 127,0.00008952,-0.00017805,0.00049524,-0.00047904,0.23189428,-0.025714 47,-0.01703341,0.01554038,0.00042358,-0.00201989,0.00281395,0.00003441 ,0.00010865,0.00008168,0.00184780,-0.00060278,0.00207540,0.01834296,0. 00353808,-0.00379168,-0.04550785,-0.04846106,0.01407568,-0.00001994,-0 .00003852,0.00003303,-0.00049834,-0.00069002,-0.00006194,-0.00044115,- 0.00013808,0.00004495,0.00001884,-0.00004280,-0.00040001,0.00010079,0. 00012022,-0.00017170,0.00077641,-0.00005986,-0.00070438,0.05042342,0.0 6532747,0.01385313,0.01231635,-0.00289197,0.00094749,0.00285899,0.0037 3986,0.00008043,0.00017872,0.00020223,0.00087111,0.00187786,0.00450772 ,0.00298406,-0.00057592,0.00484269,0.05420239,0.01409191,-0.06051113,- 0.00003537,0.00000492,0.00001956,-0.00026164,-0.00013030,-0.00102374,0 .00011078,-0.00003000,-0.00030825,-0.00039180,-0.00038318,-0.00065731, -0.00003219,-0.00012604,-0.00022357,-0.00059970,-0.00063721,-0.0009114 1,-0.07183335,-0.02951009,0.05316716,0.00001241,0.00014079,-0.00006593 ,-0.00008437,0.00015213,-0.00070628,-0.00165621,0.00055243,0.00034254, 0.00168343,0.01933184,0.00430788,-0.00143195,0.00126446,0.00013691,0.0 0008374,-0.00028682,-0.00005821,-0.00014786,0.00004287,-0.00002953,0.0 0004925,-0.00000955,0.00005786,-0.00007103,0.00003218,0.00003792,0.001 14243,0.00035477,0.00007475,-0.03965244,-0.03578908,-0.01630123,-0.000 47326,0.00021250,0.00035233,0.00001812,0.00002751,0.00002335,0.0659279 4,-0.00028697,-0.00003225,0.00007536,0.00029932,-0.00009648,0.00048895 ,0.00086686,-0.00025391,-0.00022547,0.00932620,-0.03234643,-0.00700198 ,0.00060163,-0.00065134,-0.00028769,-0.00006509,0.00026138,0.00038433, -0.00002067,-0.00006240,0.00001845,0.00006222,-0.00009131,-0.00005770, 0.00001933,-0.00005829,0.00000062,0.00007311,0.00052532,-0.00036440,-0 .03721508,-0.16867161,-0.05898136,0.00026885,0.00021727,-0.00029413,0. 00004193,0.00005261,-0.00004397,0.05177518,0.22005047,0.00013818,0.000 08777,-0.00007064,-0.00023529,0.00013145,-0.00015049,-0.00033204,0.000 09221,-0.00006232,0.00107513,0.00021852,0.00443975,0.00045566,-0.00008 835,-0.00002326,-0.00009626,-0.00024297,-0.00014569,0.00010269,-0.0000 7179,0.00004051,0.00000295,0.00001787,0.00003194,-0.00000309,0.0000096 8,0.00003125,-0.00095225,-0.00035884,-0.00019700,-0.01807876,-0.063193 71,-0.05894484,0.00039615,-0.00003204,0.00011547,0.00002119,0.00003268 ,0.00001876,0.01521101,0.06871981,0.06351494,0.00015464,-0.00004984,-0 .00066922,-0.00152507,0.00001378,0.00012481,-0.00885348,-0.00140755,0. 02765376,-0.00061607,-0.00010419,0.00035378,-0.00041162,-0.00022192,-0 .00071535,-0.00000893,-0.00022706,0.00005698,0.00410873,-0.00167791,-0 .00199656,-0.00000833,0.00006109,0.00006756,-0.00012782,0.00016894,0.0 0039462,-0.03087675,0.00013476,0.00250320,0.00030294,-0.00012927,-0.00 016496,-0.00000093,-0.00003190,0.00007511,0.00003338,0.00005329,0.0001 1351,-0.00010434,0.00000265,0.00010187,0.04471275,-0.00021458,-0.00018 651,-0.00011406,0.00023201,-0.00026563,0.00022113,-0.00366569,0.004760 17,0.00743916,-0.00066235,-0.00041773,0.00010927,0.00016345,-0.0002058 9,-0.00019706,0.00001330,0.00010625,-0.00006834,-0.00089313,-0.0081369 6,-0.02139542,-0.00002393,0.00002271,0.00001202,0.00032365,0.00014182, -0.00010190,-0.00038510,-0.03504082,-0.02338842,-0.00012602,-0.0002414 2,0.00023002,0.00000995,0.00001787,0.00005379,-0.00002703,0.00000019,0 .00004771,0.00001393,-0.00003537,0.00008534,-0.00079094,0.03694376,0.0 0005474,0.00024880,0.00018658,-0.00011503,0.00000214,-0.00037032,0.019 11911,0.00307833,-0.02170734,-0.00013204,-0.00008097,0.00003022,0.0001 2960,0.00001207,0.00022094,-0.00015093,-0.00002507,0.00001061,-0.00035 878,-0.00959729,-0.00894584,0.00004300,-0.00006621,0.00004188,0.000029 84,-0.00016521,0.00011109,0.00482222,-0.02578081,-0.20824883,0.0002029 9,-0.00003992,-0.00041325,-0.00000883,0.00005023,-0.00000973,0.0000700 4,0.00001400,-0.00005026,-0.00000630,0.00007855,0.00013386,-0.00820996 ,0.02522130,0.25802360,0.00017691,0.00033524,-0.00018665,-0.00021806,0 .00047877,0.00065765,-0.00073913,0.00002450,-0.00007285,-0.01072471,0. 01207090,-0.02043044,-0.00162665,0.00063188,-0.00012781,0.00037212,-0. 00034293,0.00036363,-0.00003544,0.00001741,-0.00001717,0.00000377,-0.0 0005464,-0.00006990,-0.00003723,0.00001798,-0.00002836,0.00000370,-0.0 0021248,-0.00005207,-0.04084085,0.00299615,-0.04778631,-0.00045591,0.0 0000997,-0.00016125,-0.00001134,-0.00002591,-0.00003207,0.00165791,-0. 00234765,-0.00767983,0.00003470,-0.00003366,0.00002710,0.06199388,-0.0 0007873,0.00001209,-0.00000738,-0.00019728,-0.00048845,-0.00043612,0.0 0133351,-0.00026003,-0.00019768,0.01486197,-0.00665733,0.01957950,0.00 021193,-0.00045007,0.00036497,-0.00004295,-0.00019584,-0.00053812,0.00 000758,-0.00003478,0.00002832,0.00003880,0.00002181,0.00009449,0.00005 449,0.00000654,0.00005147,-0.00022295,0.00024786,-0.00017810,0.0017446 2,-0.03429783,0.01182167,-0.00002893,0.00021863,0.00016601,0.00002637, 0.00000799,0.00003496,-0.00587686,-0.00063279,-0.01829329,-0.00000559, -0.00003129,0.00007160,-0.00722167,0.04125054,0.00015872,-0.00017390,0 .00003816,-0.00006833,-0.00001152,0.00001394,0.00018743,-0.00026594,0. 00001701,-0.01413282,0.01053313,-0.00965458,0.00024023,-0.00000699,-0. 00022885,-0.00003119,0.00022143,0.00010083,0.00000795,0.00003394,0.000 01355,-0.00009152,0.00006899,-0.00001811,0.00002471,0.00003403,-0.0000 0707,-0.00009197,-0.00024650,-0.00003596,-0.04089163,0.01378989,-0.190 13535,-0.00011150,-0.00013617,0.00015218,-0.00003848,-0.00003337,0.000 05156,-0.00612377,-0.00605395,-0.01353688,-0.00002995,0.00006602,-0.00 006658,0.04315532,-0.02631190,0.24338416,-0.00058160,-0.00011217,0.000 11147,0.00152492,0.00070303,-0.00058681,-0.00306116,-0.00360770,0.0028 5816,-0.04540073,0.00684625,0.01537566,-0.00236492,0.00363448,-0.00082 164,-0.00127967,0.00015872,0.00001847,-0.00202311,0.00145389,-0.000745 89,0.00037103,-0.00025784,0.00000545,-0.00025660,-0.00030965,0.0001526 7,0.01657845,0.00972577,-0.00244988,-0.17167134,-0.02349392,0.09885396 ,0.00038022,0.00041111,-0.00022839,0.00010400,0.00027296,-0.00014503,- 0.02305228,-0.02187197,0.00667747,-0.00103545,-0.00071421,-0.00075209, -0.01046602,-0.00406970,0.01664721,0.29251819,-0.00035706,0.00011369,- 0.00000413,0.00140466,0.00035144,-0.00013723,-0.00475323,-0.00206957,0 .00144891,0.01312630,0.00589650,-0.00735292,0.00110755,-0.00044607,-0. 00011305,0.00062992,0.00053759,-0.00015778,0.00245643,-0.00010933,0.00 165725,0.00006521,-0.00004003,-0.00006016,-0.00023689,0.00008993,-0.00 002819,0.00618382,-0.02876892,0.00306230,-0.01872065,-0.05158065,0.015 87644,0.00027590,-0.00033109,0.00002031,-0.00016192,-0.00006429,0.0000 7049,-0.03111938,-0.01763153,0.01261906,0.00004929,-0.00024235,-0.0018 9377,-0.00865667,0.00130184,0.00743502,0.08052649,0.23379312,0.0001994 1,-0.00006394,0.00003282,-0.00061753,-0.00027408,0.00016175,0.00127223 ,0.00096185,-0.00115594,0.01077961,-0.00368985,0.00210464,0.00016594,- 0.00071124,0.00057525,0.00012044,-0.00005401,0.00005872,-0.00000121,0. 00002957,-0.00025023,-0.00012292,0.00007699,-0.00001956,0.00007990,0.0 0007137,-0.00012411,-0.00517894,0.00648102,0.00391007,0.09377904,0.013 91813,-0.09956995,-0.00023781,-0.00003278,-0.00008634,-0.00002133,-0.0 0007576,-0.00002652,0.00098534,0.00306469,0.00558914,0.00074712,-0.001 06636,0.00001226,0.03011461,0.01132239,-0.02925655,-0.13428417,-0.0070 5397,0.14675577,-0.00003528,0.00029299,0.00032760,-0.00110700,-0.00168 387,0.00078390,-0.03463779,0.00999281,-0.00565528,-0.00017373,-0.00086 198,-0.00048286,0.00008525,0.00059245,-0.00001821,0.00081417,0.0000498 8,-0.00016205,-0.00158145,0.01344492,-0.00385622,-0.00040575,0.0002932 0,-0.00002153,0.00010133,0.00030066,-0.00034495,-0.11288248,0.02959315 ,-0.00784774,-0.02162852,-0.03373084,-0.00131600,0.00014469,-0.0004941 0,0.00014711,-0.00052763,-0.00018760,0.00016237,-0.00460855,-0.0018227 2,0.00365877,-0.00242235,0.00450634,-0.01352381,0.00053028,-0.00151807 ,0.00093764,-0.05652629,-0.03507845,0.01263743,0.27436678,0.00062560,0 .00001584,-0.00021470,-0.00236974,-0.00072401,0.00058875,0.01164088,0. 00477812,-0.00234567,0.00055066,-0.00018967,-0.00052610,0.00105209,-0. 00138499,0.00035152,-0.00003205,-0.00061072,0.00016090,0.01799002,-0.0 2173845,0.01032833,-0.00021380,0.00015237,0.00007593,0.00055342,0.0002 3991,0.00010037,0.03164938,-0.04669897,0.00579367,-0.04080317,-0.02443 752,0.01070937,-0.00028991,0.00017307,0.00008665,0.00018303,-0.0000144 6,0.00000272,-0.00143047,-0.00090288,0.00046183,0.00289922,0.00361957, 0.00774464,0.00172385,-0.00068658,0.00078464,-0.04235057,-0.12409327,- 0.00441393,0.02207034,0.25468554,0.00019755,-0.00033840,-0.00022668,0. 00226727,0.00017792,-0.00124952,-0.00632115,-0.00283293,0.00763217,0.0 0222674,0.00018915,-0.00068982,-0.00043227,0.00008996,-0.00037829,0.00 060959,0.00001929,-0.00032154,-0.00138759,0.00773505,0.00527555,-0.000 03946,0.00024885,0.00007122,-0.00017689,0.00043766,0.00032264,-0.01641 636,0.00898907,-0.04318416,-0.00120957,0.01378214,0.00760845,0.0000746 4,-0.00014771,0.00036693,-0.00029597,-0.00006112,0.00027078,0.00332762 ,0.00013396,-0.00194894,-0.01929182,0.01196190,-0.02048850,0.00282054, 0.00289387,0.00093921,0.01007442,-0.01244498,-0.02931579,0.03602920,0. 07065095,0.48982087,-0.00005245,-0.00006424,-0.00005456,0.00010144,0.0 0029154,-0.00036956,0.00078522,-0.00034799,0.00063396,-0.00037078,-0.0 0041559,-0.00023939,0.00001284,-0.00020578,-0.00010484,-0.00023771,-0. 00001582,-0.00001706,-0.00009196,-0.00051628,0.00118438,0.00015888,-0. 00009554,0.00005100,0.00001105,-0.00011504,0.00023255,0.00378511,-0.00 195306,-0.02582761,-0.00124303,0.00090789,0.00045825,0.00002763,0.0002 0024,0.00002780,0.00020484,0.00007337,-0.00001766,0.00070755,0.0002923 4,-0.00046362,-0.00335595,0.00227454,-0.00124116,0.00038189,0.00098369 ,0.00025178,0.00624354,-0.00674013,-0.01041717,-0.03950788,-0.00344977 ,-0.01205819,0.03244018,-0.00023602,0.00009551,0.00009672,0.00002503,0 .00016168,0.00017861,-0.00028099,0.00057573,-0.00077444,-0.00013931,0. 00001066,-0.00019316,-0.00003895,0.00013818,0.00000053,-0.00011412,0.0 0019626,-0.00001746,-0.00065202,-0.00085037,-0.00142336,0.00007644,-0. 00012007,-0.00002016,-0.00011808,-0.00024066,-0.00005745,0.00032975,0. 00439369,0.00920126,0.00238742,0.00054589,-0.00074931,0.00005747,-0.00 000701,-0.00001294,0.00004833,0.00001037,-0.00004767,0.00061149,0.0003 5932,-0.00019533,0.00126324,-0.00080797,0.00112763,0.00058931,0.000668 69,0.00027314,-0.00694520,-0.01670906,-0.01848913,-0.00575889,-0.04217 954,-0.10148752,0.00889554,0.05375747,-0.00016358,0.00009259,0.0001784 7,-0.00113466,0.00021602,0.00047151,0.00351542,0.00185479,-0.00293653, -0.00102647,-0.00053731,0.00093807,0.00021175,0.00011451,0.00008455,-0 .00067136,0.00003588,0.00022912,-0.00055311,-0.00261316,-0.00117281,0. 00014637,-0.00023649,-0.00003145,0.00010603,-0.00041134,-0.00004802,-0 .01694417,0.00459050,-0.01904206,0.00358577,-0.00345115,-0.00514061,0. 00001394,0.00018110,-0.00026668,0.00033504,0.00009842,-0.00021559,-0.0 0156595,0.00034570,0.00116470,-0.00111530,0.00088401,0.00152987,-0.000 49441,-0.00046649,-0.00177104,-0.01076032,-0.01294025,0.00060341,-0.02 145480,-0.10034363,-0.41449925,0.04797088,0.11259002,0.43992174||0.000 03828,0.00003962,-0.00003153,-0.00006847,0.00000994,0.00001180,0.00001 846,-0.00003363,0.00001363,0.00003234,0.00004731,-0.00001547,-0.000058 52,-0.00000500,0.00000885,0.00002225,-0.00005390,0.00002030,0.00001029 ,-0.00000540,0.00000530,-0.00000516,-0.00000343,0.00000592,0.00001140, 0.00000119,0.00000411,-0.00001708,0.00001473,-0.00002581,-0.00000743,- 0.00003823,0.00000560,0.00000612,0.00000215,-0.00000537,-0.00000296,0. 00000645,-0.00000618,-0.00000041,0.00001428,-0.00000152,-0.00000543,-0 .00000622,0.00000764,0.00000015,0.00001473,-0.00000854,0.00003279,0.00 005736,0.00002058,-0.00000240,-0.00005250,0.00002651,-0.00000421,-0.00 000945,-0.00003581|||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 16:11:41 2017.