Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5512. 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 05-Dec-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\pm6_pdt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.56037 0.78947 0. C -2.43033 0.06271 -0.00779 C -2.43032 -1.42474 -0.00878 C -3.56036 -2.1515 -0.0165 H -4.55019 0.35759 0.00641 C -1.10153 0.63168 0.76185 C -1.10437 -2.05468 0.11722 H -4.55019 -1.71964 -0.02288 C 0.03893 -1.4101 -0.00403 C 0.03893 0.04807 -0.01245 H 1.00623 -1.90966 0.00042 H 1.00622 0.54764 -0.01683 H -3.57235 1.86891 0.00077 H -3.57236 -3.23094 -0.01723 O 0.34396 0.29141 2.7505 S -1.03001 0.05983 2.57692 O -0.90015 -1.47418 1.74476 H -1.06501 -3.12324 0.07812 H -1.07411 1.70005 0.70943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3436 estimate D2E/DX2 ! ! R2 R(1,5) 1.08 estimate D2E/DX2 ! ! R3 R(1,13) 1.0795 estimate D2E/DX2 ! ! R4 R(2,3) 1.4875 estimate D2E/DX2 ! ! R5 R(2,6) 1.6376 estimate D2E/DX2 ! ! R6 R(3,4) 1.3436 estimate D2E/DX2 ! ! R7 R(3,7) 1.4734 estimate D2E/DX2 ! ! R8 R(4,8) 1.08 estimate D2E/DX2 ! ! R9 R(4,14) 1.0795 estimate D2E/DX2 ! ! R10 R(6,10) 1.4969 estimate D2E/DX2 ! ! R11 R(6,16) 1.9044 estimate D2E/DX2 ! ! R12 R(6,19) 1.07 estimate D2E/DX2 ! ! R13 R(7,9) 1.3181 estimate D2E/DX2 ! ! R14 R(7,17) 1.74 estimate D2E/DX2 ! ! R15 R(7,18) 1.07 estimate D2E/DX2 ! ! R16 R(9,10) 1.4582 estimate D2E/DX2 ! ! R17 R(9,11) 1.0887 estimate D2E/DX2 ! ! R18 R(10,12) 1.0887 estimate D2E/DX2 ! ! R19 R(15,16) 1.4041 estimate D2E/DX2 ! ! R20 R(16,17) 1.75 estimate D2E/DX2 ! ! A1 A(2,1,5) 123.6818 estimate D2E/DX2 ! ! A2 A(2,1,13) 123.3814 estimate D2E/DX2 ! ! A3 A(5,1,13) 112.9368 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.7459 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.4591 estimate D2E/DX2 ! ! A6 A(3,2,6) 110.3499 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.7457 estimate D2E/DX2 ! ! A8 A(2,3,7) 115.3087 estimate D2E/DX2 ! ! A9 A(4,3,7) 121.7441 estimate D2E/DX2 ! ! A10 A(3,4,8) 123.6829 estimate D2E/DX2 ! ! A11 A(3,4,14) 123.3826 estimate D2E/DX2 ! ! A12 A(8,4,14) 112.9345 estimate D2E/DX2 ! ! A13 A(2,6,10) 103.8655 estimate D2E/DX2 ! ! A14 A(2,6,16) 111.9673 estimate D2E/DX2 ! ! A15 A(2,6,19) 110.1624 estimate D2E/DX2 ! ! A16 A(10,6,16) 110.3232 estimate D2E/DX2 ! ! A17 A(10,6,19) 110.1463 estimate D2E/DX2 ! ! A18 A(16,6,19) 110.2155 estimate D2E/DX2 ! ! A19 A(3,7,9) 124.3089 estimate D2E/DX2 ! ! A20 A(3,7,17) 92.4632 estimate D2E/DX2 ! ! A21 A(3,7,18) 117.191 estimate D2E/DX2 ! ! A22 A(9,7,17) 79.6931 estimate D2E/DX2 ! ! A23 A(9,7,18) 116.9429 estimate D2E/DX2 ! ! A24 A(17,7,18) 111.287 estimate D2E/DX2 ! ! A25 A(7,9,10) 119.3112 estimate D2E/DX2 ! ! A26 A(7,9,11) 123.0866 estimate D2E/DX2 ! ! A27 A(10,9,11) 117.3152 estimate D2E/DX2 ! ! A28 A(6,10,9) 112.7608 estimate D2E/DX2 ! ! A29 A(6,10,12) 120.0061 estimate D2E/DX2 ! ! A30 A(9,10,12) 117.315 estimate D2E/DX2 ! ! A31 A(6,16,15) 96.03 estimate D2E/DX2 ! ! A32 A(6,16,17) 79.2101 estimate D2E/DX2 ! ! A33 A(15,16,17) 97.5129 estimate D2E/DX2 ! ! A34 A(7,17,16) 136.7625 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0195 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -146.9218 estimate D2E/DX2 ! ! D3 D(13,1,2,3) -179.9979 estimate D2E/DX2 ! ! D4 D(13,1,2,6) 33.0608 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.7364 estimate D2E/DX2 ! ! D6 D(1,2,3,7) -174.1835 estimate D2E/DX2 ! ! D7 D(6,2,3,4) 150.2996 estimate D2E/DX2 ! ! D8 D(6,2,3,7) -24.6203 estimate D2E/DX2 ! ! D9 D(1,2,6,10) -150.6464 estimate D2E/DX2 ! ! D10 D(1,2,6,16) 90.3208 estimate D2E/DX2 ! ! D11 D(1,2,6,19) -32.7064 estimate D2E/DX2 ! ! D12 D(3,2,6,10) 58.6513 estimate D2E/DX2 ! ! D13 D(3,2,6,16) -60.3815 estimate D2E/DX2 ! ! D14 D(3,2,6,19) 176.5914 estimate D2E/DX2 ! ! D15 D(2,3,4,8) 0.0217 estimate D2E/DX2 ! ! D16 D(2,3,4,14) -179.9956 estimate D2E/DX2 ! ! D17 D(7,3,4,8) 174.6204 estimate D2E/DX2 ! ! D18 D(7,3,4,14) -5.3968 estimate D2E/DX2 ! ! D19 D(2,3,7,9) -12.1768 estimate D2E/DX2 ! ! D20 D(2,3,7,17) 67.0191 estimate D2E/DX2 ! ! D21 D(2,3,7,18) -177.474 estimate D2E/DX2 ! ! D22 D(4,3,7,9) 172.8475 estimate D2E/DX2 ! ! D23 D(4,3,7,17) -107.9567 estimate D2E/DX2 ! ! D24 D(4,3,7,18) 7.5503 estimate D2E/DX2 ! ! D25 D(2,6,10,9) -60.7508 estimate D2E/DX2 ! ! D26 D(2,6,10,12) 154.4689 estimate D2E/DX2 ! ! D27 D(16,6,10,9) 59.4017 estimate D2E/DX2 ! ! D28 D(16,6,10,12) -85.3785 estimate D2E/DX2 ! ! D29 D(19,6,10,9) -178.702 estimate D2E/DX2 ! ! D30 D(19,6,10,12) 36.5177 estimate D2E/DX2 ! ! D31 D(2,6,16,15) 160.6387 estimate D2E/DX2 ! ! D32 D(2,6,16,17) 64.1094 estimate D2E/DX2 ! ! D33 D(10,6,16,15) 45.4911 estimate D2E/DX2 ! ! D34 D(10,6,16,17) -51.0382 estimate D2E/DX2 ! ! D35 D(19,6,16,15) -76.3642 estimate D2E/DX2 ! ! D36 D(19,6,16,17) -172.8935 estimate D2E/DX2 ! ! D37 D(3,7,9,10) 12.2055 estimate D2E/DX2 ! ! D38 D(3,7,9,11) -174.1178 estimate D2E/DX2 ! ! D39 D(17,7,9,10) -73.7111 estimate D2E/DX2 ! ! D40 D(17,7,9,11) 99.9656 estimate D2E/DX2 ! ! D41 D(18,7,9,10) 177.5359 estimate D2E/DX2 ! ! D42 D(18,7,9,11) -8.7874 estimate D2E/DX2 ! ! D43 D(3,7,17,16) -50.838 estimate D2E/DX2 ! ! D44 D(9,7,17,16) 73.6063 estimate D2E/DX2 ! ! D45 D(18,7,17,16) -171.3442 estimate D2E/DX2 ! ! D46 D(7,9,10,6) 28.4204 estimate D2E/DX2 ! ! D47 D(7,9,10,12) 174.2197 estimate D2E/DX2 ! ! D48 D(11,9,10,6) -145.6181 estimate D2E/DX2 ! ! D49 D(11,9,10,12) 0.1812 estimate D2E/DX2 ! ! D50 D(6,16,17,7) -11.5232 estimate D2E/DX2 ! ! D51 D(15,16,17,7) -106.2688 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.560371 0.789474 0.000000 2 6 0 -2.430326 0.062712 -0.007785 3 6 0 -2.430322 -1.424740 -0.008783 4 6 0 -3.560364 -2.151503 -0.016497 5 1 0 -4.550187 0.357587 0.006408 6 6 0 -1.101528 0.631683 0.761845 7 6 0 -1.104375 -2.054682 0.117218 8 1 0 -4.550192 -1.719636 -0.022877 9 6 0 0.038933 -1.410095 -0.004029 10 6 0 0.038927 0.048069 -0.012450 11 1 0 1.006227 -1.909657 0.000419 12 1 0 1.006221 0.547637 -0.016832 13 1 0 -3.572347 1.868906 0.000769 14 1 0 -3.572359 -3.230936 -0.017228 15 8 0 0.343955 0.291411 2.750497 16 16 0 -1.030006 0.059825 2.576916 17 8 0 -0.900146 -1.474175 1.744763 18 1 0 -1.065010 -3.123243 0.078117 19 1 0 -1.074107 1.700046 0.709433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343594 0.000000 3 C 2.485927 1.487452 0.000000 4 C 2.941023 2.485922 1.343592 0.000000 5 H 1.079955 2.140319 2.769612 2.697370 0.000000 6 C 2.578995 1.637609 2.566795 3.794446 3.541054 7 C 3.759639 2.501426 1.473377 2.461532 4.207725 8 H 2.697388 2.769625 2.140330 1.079958 2.077429 9 C 4.218188 2.875137 2.469303 3.674885 4.917808 10 C 3.674885 2.469301 2.875130 4.218178 4.599579 11 H 5.304632 3.962348 3.470605 4.573022 6.001181 12 H 4.573022 3.470604 3.962343 5.304626 5.559706 13 H 1.079499 2.136966 3.486032 4.020464 1.800080 14 H 4.020465 3.486036 2.136975 1.079500 3.719436 15 O 4.801777 3.918809 4.272636 5.372876 5.611331 16 S 3.684513 2.939657 3.294034 4.244818 4.368965 17 O 3.904498 2.788350 2.327833 3.261529 4.438472 18 H 4.641367 3.467243 2.180950 2.679557 4.926234 19 H 2.741159 2.243791 3.481300 4.641432 3.792042 6 7 8 9 10 6 C 0.000000 7 C 2.762627 0.000000 8 H 4.247090 3.464902 0.000000 9 C 2.460909 1.318084 4.599591 0.000000 10 C 1.496922 2.396980 4.917815 1.458188 0.000000 11 H 3.388334 2.118799 5.559716 1.088687 2.183695 12 H 2.248556 3.353304 6.001191 2.183695 1.088690 13 H 2.866166 4.636701 3.719459 4.877829 4.044369 14 H 4.650999 2.737261 1.800060 4.044387 4.877836 15 O 2.481923 3.812607 5.973993 3.252011 2.790364 16 S 1.904368 3.244501 4.724100 3.156671 2.801352 17 O 2.332664 1.740000 4.062959 1.986014 2.507366 18 H 3.816842 1.070000 3.758565 2.039684 3.359181 19 H 1.070000 3.801266 4.930890 3.379477 2.118723 11 12 13 14 15 11 H 0.000000 12 H 2.457355 0.000000 13 H 5.936403 4.765432 0.000000 14 H 4.765453 5.936414 5.099874 0.000000 15 O 3.584164 2.856984 5.038543 5.950189 0.000000 16 S 3.829287 3.333423 4.046332 4.901251 1.404112 17 O 2.620427 3.290164 4.621511 3.651239 2.382558 18 H 2.401842 4.215966 5.586973 2.511472 4.559239 19 H 4.226162 2.486618 2.602292 5.575293 2.856763 16 17 18 19 16 S 0.000000 17 O 1.750000 0.000000 18 H 4.046868 2.350386 0.000000 19 H 2.485913 3.343330 4.864438 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 1.807960 1.970506 0.467213 2 6 0 1.166698 0.796775 0.595214 3 6 0 1.606883 -0.440850 -0.102666 4 6 0 2.686669 -0.479949 -0.901274 5 1 0 2.685665 2.109653 -0.146443 6 6 0 -0.457314 0.785040 0.805475 7 6 0 0.710650 -1.600742 0.046521 8 1 0 3.316480 0.374721 -1.099228 9 6 0 -0.280559 -1.667165 0.912798 10 6 0 -0.706654 -0.456132 1.604285 11 1 0 -0.872088 -2.567294 1.071229 12 1 0 -1.588380 -0.527190 2.238915 13 1 0 1.497613 2.874662 0.968716 14 1 0 3.015248 -1.372063 -1.412634 15 8 0 -2.604644 0.246669 -0.316609 16 16 0 -1.389780 0.702721 -0.852943 17 8 0 -0.555278 -0.835404 -0.869603 18 1 0 1.019039 -2.518670 -0.408676 19 1 0 -0.763715 1.647631 1.359511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6506050 0.9850194 0.8551383 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.416548567375 3.723717031194 0.882905560527 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.204739893887 1.505686534471 1.124790967619 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.036569568209 -0.833085043475 -0.194011326818 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.077068191812 -0.906972265303 -1.703160487571 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 5.075171187707 3.986665786254 -0.276737993668 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 C6 Shell 6 SP 6 bf 18 - 21 -0.864199035256 1.483510537419 1.522126546144 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 1.342934733480 -3.024964362001 0.087912065760 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 H8 Shell 8 S 6 bf 26 - 26 6.267238117618 0.708120791715 -2.077240754726 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 27 - 30 -0.530179835044 -3.150485663247 1.724938557255 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 31 - 34 -1.335381746179 -0.861963796382 3.031659554026 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -1.648008209875 -4.851483246875 2.024329002328 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.001602610438 -0.996244018022 4.230935949973 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 2.830077562617 5.432323545406 1.830607921002 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 5.697993862697 -2.592822412550 -2.669490632230 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 O15 Shell 15 SP 6 bf 39 - 42 -4.922064195282 0.466136300117 -0.598305235427 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 S16 Shell 16 SPD 6 bf 43 - 51 -2.626304042325 1.327949883508 -1.611828689084 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 O17 Shell 17 SP 6 bf 52 - 55 -1.049323403769 -1.578685127451 -1.643310998740 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 H18 Shell 18 S 6 bf 56 - 56 1.925704888197 -4.759597054561 -0.772285849688 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.443211358615 3.113571255133 2.569102634041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5299988463 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=1902639. 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) = 0.135844363794 A.U. after 21 cycles NFock= 20 Conv=0.52D-08 -V/T= 1.0040 ********************************************************************** 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 -- -1.18647 -1.11475 -1.02379 -0.98676 -0.92375 Alpha occ. eigenvalues -- -0.90209 -0.83985 -0.78470 -0.75108 -0.70891 Alpha occ. eigenvalues -- -0.63573 -0.61756 -0.59810 -0.57961 -0.55301 Alpha occ. eigenvalues -- -0.53758 -0.51934 -0.50969 -0.49808 -0.48158 Alpha occ. eigenvalues -- -0.47554 -0.44717 -0.43311 -0.41555 -0.39305 Alpha occ. eigenvalues -- -0.38108 -0.35948 -0.33759 -0.30810 Alpha virt. eigenvalues -- -0.03865 -0.00513 0.01969 0.02687 0.04528 Alpha virt. eigenvalues -- 0.06930 0.08985 0.11374 0.12950 0.14137 Alpha virt. eigenvalues -- 0.15719 0.16742 0.18630 0.19441 0.20093 Alpha virt. eigenvalues -- 0.20511 0.20607 0.20987 0.21492 0.21738 Alpha virt. eigenvalues -- 0.21935 0.22100 0.22547 0.23109 0.23203 Alpha virt. eigenvalues -- 0.23349 0.24200 0.28220 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18647 -1.11475 -1.02379 -0.98676 -0.92375 1 1 C 1S 0.01606 0.10055 0.37170 0.27399 -0.21481 2 1PX -0.01091 -0.02572 -0.04018 -0.08017 0.01728 3 1PY -0.01075 -0.06196 -0.12465 -0.05746 0.02570 4 1PZ -0.00011 -0.00586 -0.01384 0.02601 -0.01436 5 2 C 1S 0.06041 0.25371 0.38828 0.29036 -0.11686 6 1PX -0.03194 -0.01350 0.11766 -0.08240 -0.05471 7 1PY -0.01481 -0.08056 0.06915 0.13777 -0.09140 8 1PZ -0.00831 -0.04403 -0.07979 0.03733 -0.02340 9 3 C 1S 0.05084 0.38854 0.33621 -0.26495 0.07373 10 1PX -0.02721 -0.08064 0.13822 -0.10412 0.03088 11 1PY 0.00179 -0.04405 0.14066 0.15572 -0.01590 12 1PZ 0.01005 0.02061 -0.05289 0.11221 -0.07242 13 4 C 1S 0.01066 0.17695 0.35422 -0.33334 0.13507 14 1PX -0.00983 -0.08885 -0.08042 0.07699 -0.02459 15 1PY 0.00075 -0.00557 0.04801 0.04516 -0.01114 16 1PZ 0.00523 0.05755 0.07473 -0.04590 0.00307 17 5 H 1S 0.00400 0.03994 0.16161 0.08034 -0.08473 18 6 C 1S 0.18205 0.17506 0.03567 0.39114 0.05552 19 1PX -0.05456 0.06396 0.07460 0.04107 -0.04271 20 1PY -0.03729 -0.07748 0.07192 -0.02173 -0.01700 21 1PZ -0.06018 0.00895 -0.02739 0.03074 -0.08080 22 7 C 1S 0.06807 0.49102 -0.19780 -0.25305 -0.10295 23 1PX -0.02301 -0.05419 0.16539 -0.09921 0.02618 24 1PY 0.02628 0.08642 0.06901 0.01448 0.09048 25 1PZ 0.01892 0.06105 -0.08476 0.04749 -0.11464 26 8 H 1S 0.00312 0.05631 0.16087 -0.10656 0.04589 27 9 C 1S 0.08679 0.39042 -0.33482 0.02261 -0.21994 28 1PX 0.00171 0.10837 -0.03260 -0.08864 -0.03710 29 1PY 0.04239 0.07831 -0.01837 0.08971 0.03575 30 1PZ -0.01614 -0.09498 0.04780 0.07700 -0.03071 31 10 C 1S 0.10989 0.22382 -0.16334 0.27161 -0.08731 32 1PX -0.00008 0.06411 -0.00956 0.00754 -0.01927 33 1PY 0.02055 -0.03985 0.08271 0.07906 0.07042 34 1PZ -0.05780 -0.09364 0.04670 -0.05626 -0.01277 35 11 H 1S 0.02382 0.11523 -0.12978 0.00399 -0.10342 36 12 H 1S 0.03713 0.05832 -0.06044 0.10499 -0.03961 37 13 H 1S 0.00629 0.02812 0.12673 0.12262 -0.09489 38 14 H 1S 0.00303 0.06351 0.11630 -0.15112 0.06184 39 15 O 1S 0.59602 -0.19029 0.02964 -0.22401 -0.29089 40 1PX 0.29012 -0.06104 0.00737 -0.01757 0.01741 41 1PY 0.09579 -0.03255 0.01098 -0.02602 -0.05341 42 1PZ -0.10703 0.04342 -0.01028 0.04799 0.01587 43 16 S 1S 0.55422 -0.07744 0.02838 0.06110 0.20255 44 1PX -0.21515 0.12612 -0.00793 0.16279 0.23373 45 1PY -0.15343 0.00943 0.01956 -0.00150 -0.15293 46 1PZ 0.18575 0.00943 -0.00060 0.05654 -0.01589 47 1D 0 -0.02492 0.01116 -0.00269 0.01373 -0.00291 48 1D+1 -0.04322 0.02149 -0.00226 0.02676 0.02252 49 1D-1 -0.01613 0.00142 0.00288 0.00691 0.00864 50 1D+2 0.05062 -0.01299 0.00460 -0.01947 -0.03369 51 1D-2 0.03378 -0.01265 0.00291 -0.01806 -0.03930 52 17 O 1S 0.14323 0.15005 -0.11564 0.08702 0.71136 53 1PX -0.05498 0.10049 -0.02333 -0.04972 -0.04463 54 1PY 0.08979 -0.03767 0.04333 0.07762 0.17630 55 1PZ 0.04362 0.10797 -0.06885 0.01323 -0.00671 56 18 H 1S 0.01625 0.17235 -0.07340 -0.14714 -0.05217 57 19 H 1S 0.06581 0.05014 0.03099 0.18106 0.00136 6 7 8 9 10 O O O O O Eigenvalues -- -0.90209 -0.83985 -0.78470 -0.75108 -0.70891 1 1 C 1S 0.37207 0.21291 0.17070 -0.06814 0.24668 2 1PX -0.01257 0.07384 -0.00111 0.01667 0.14933 3 1PY -0.02629 0.05328 0.15108 -0.08183 0.22268 4 1PZ 0.00574 -0.02133 0.02220 -0.03993 -0.02103 5 2 C 1S 0.12965 -0.15359 -0.21442 0.06983 -0.24618 6 1PX 0.13213 0.13885 -0.09366 0.08257 0.11769 7 1PY 0.16836 0.14250 0.23206 -0.09219 0.00421 8 1PZ -0.01977 0.00432 0.07559 -0.09088 -0.01151 9 3 C 1S -0.12402 -0.17271 -0.23911 0.07875 0.17097 10 1PX -0.11628 0.22933 0.08921 0.01331 -0.05857 11 1PY 0.01158 0.06419 -0.20202 0.13210 -0.24580 12 1PZ 0.07104 -0.12539 -0.13558 0.07217 -0.02127 13 4 C 1S -0.27462 0.33129 0.18648 -0.04806 -0.18886 14 1PX 0.02182 0.10038 0.10544 -0.02633 -0.17915 15 1PY 0.01696 0.04084 -0.08319 0.06492 -0.09365 16 1PZ -0.01648 -0.05189 -0.10409 0.05294 0.10537 17 5 H 1S 0.15834 0.15254 0.09076 -0.01990 0.20565 18 6 C 1S -0.32007 -0.21628 0.24898 -0.18085 -0.15469 19 1PX 0.08060 -0.07520 -0.12475 -0.00173 -0.15812 20 1PY 0.07907 -0.08181 0.16402 -0.01876 -0.13441 21 1PZ -0.09561 0.04506 -0.04139 -0.24508 0.03920 22 7 C 1S 0.19192 -0.21062 0.20461 -0.06536 0.10764 23 1PX -0.10586 -0.16605 0.00960 -0.01477 0.27537 24 1PY -0.06411 -0.08203 -0.22765 -0.01738 0.11892 25 1PZ -0.00829 0.06370 -0.03516 0.17850 -0.09970 26 8 H 1S -0.10352 0.21637 0.10267 -0.00967 -0.19841 27 9 C 1S 0.04361 0.31104 -0.02129 0.21959 -0.16153 28 1PX 0.10241 -0.16695 0.09968 -0.01142 -0.03182 29 1PY -0.11910 0.01079 -0.14577 -0.07514 0.16279 30 1PZ -0.15209 0.12163 -0.12593 0.07430 0.11933 31 10 C 1S -0.37176 0.26625 -0.16294 -0.13327 0.27068 32 1PX 0.02820 -0.06019 -0.02187 0.03541 -0.11236 33 1PY -0.09101 -0.19585 0.12767 -0.20049 -0.01721 34 1PZ 0.02442 0.01820 -0.01638 -0.03715 0.08613 35 11 H 1S 0.02754 0.19618 0.01457 0.14484 -0.13063 36 12 H 1S -0.17392 0.16213 -0.07632 -0.08793 0.21340 37 13 H 1S 0.16312 0.10519 0.15920 -0.08688 0.19986 38 14 H 1S -0.12554 0.16571 0.17521 -0.07359 -0.11083 39 15 O 1S 0.07914 0.02640 -0.24331 -0.39891 -0.13027 40 1PX -0.00456 -0.00798 0.08282 0.17201 0.07161 41 1PY -0.01172 -0.03277 0.05061 0.03769 0.00188 42 1PZ -0.04153 -0.00697 0.01554 -0.08098 -0.02578 43 16 S 1S -0.00851 -0.05911 0.24612 0.46083 0.12199 44 1PX -0.02766 -0.02777 0.09305 0.11621 0.00971 45 1PY -0.07830 -0.08553 0.09724 0.00725 -0.03712 46 1PZ -0.07790 -0.05430 0.08517 -0.04451 -0.04341 47 1D 0 -0.01893 -0.00911 0.02155 -0.00280 -0.00121 48 1D+1 -0.01229 -0.00964 0.01953 0.01519 -0.00658 49 1D-1 -0.00198 -0.00430 0.01015 0.00377 -0.00269 50 1D+2 0.00230 -0.01089 -0.00735 -0.01722 -0.00890 51 1D-2 -0.00112 -0.00610 -0.00176 -0.01625 -0.01022 52 17 O 1S 0.38261 0.20216 -0.15876 -0.31209 -0.06528 53 1PX 0.03155 -0.08657 -0.00943 -0.14663 -0.01190 54 1PY -0.03017 -0.00595 0.01310 0.21694 0.10683 55 1PZ 0.01805 -0.00069 0.00338 -0.00697 -0.04722 56 18 H 1S 0.10040 -0.09363 0.22027 -0.07381 0.06419 57 19 H 1S -0.15310 -0.11116 0.20573 -0.17421 -0.09839 11 12 13 14 15 O O O O O Eigenvalues -- -0.63573 -0.61756 -0.59810 -0.57961 -0.55301 1 1 C 1S 0.08666 -0.01550 0.03688 -0.00733 0.01336 2 1PX 0.16243 -0.22151 -0.16742 -0.19596 0.01351 3 1PY 0.23650 -0.10231 0.25094 -0.13627 -0.11182 4 1PZ -0.06047 0.15674 0.15085 0.06149 -0.12716 5 2 C 1S -0.14002 0.18608 -0.06965 0.06858 0.03102 6 1PX -0.08010 -0.11521 -0.20581 0.01402 -0.00474 7 1PY -0.12600 0.13320 0.06714 0.17110 0.05457 8 1PZ -0.01684 0.14996 0.07188 -0.03163 -0.13614 9 3 C 1S -0.05529 -0.15387 0.13993 -0.03490 -0.05985 10 1PX -0.15332 -0.13232 0.06468 -0.11351 -0.11904 11 1PY -0.00670 -0.17990 -0.19727 -0.05993 -0.00756 12 1PZ 0.05843 0.09663 -0.11889 -0.12713 -0.04951 13 4 C 1S 0.07827 0.08235 0.00482 0.01613 -0.02249 14 1PX 0.18087 0.22662 -0.23434 -0.02724 0.03900 15 1PY 0.05403 -0.23461 -0.24207 -0.14544 -0.08207 16 1PZ -0.13682 -0.21185 0.09359 -0.12221 -0.12765 17 5 H 1S 0.17804 -0.19000 -0.11641 -0.15412 0.04861 18 6 C 1S 0.00772 -0.12712 0.08624 -0.11434 0.00362 19 1PX 0.01883 0.26652 0.11970 -0.00904 -0.06209 20 1PY -0.16860 -0.14089 0.17897 0.06125 -0.12530 21 1PZ -0.09854 0.02920 -0.08146 -0.15672 -0.33406 22 7 C 1S -0.03419 0.09377 -0.15160 -0.03532 0.02582 23 1PX -0.16512 0.18745 0.07011 -0.10583 0.10306 24 1PY 0.31586 -0.01441 0.20216 0.20090 -0.07330 25 1PZ 0.14925 0.04745 0.07282 -0.24589 -0.16936 26 8 H 1S 0.16060 0.02543 -0.23679 -0.07238 -0.01856 27 9 C 1S -0.02309 -0.07091 0.19773 -0.03204 -0.04212 28 1PX 0.16357 0.10248 -0.14370 -0.18669 -0.17450 29 1PY 0.30794 0.15386 -0.07106 0.13462 -0.02930 30 1PZ -0.11838 0.11846 0.16113 -0.01844 0.02697 31 10 C 1S -0.08166 0.12252 -0.16834 0.03967 -0.02294 32 1PX 0.19645 0.10151 0.13489 -0.11890 -0.12682 33 1PY 0.01166 -0.05574 -0.18495 -0.17969 -0.08076 34 1PZ -0.22461 0.04099 -0.09691 0.03790 -0.06949 35 11 H 1S -0.24255 -0.13970 0.20612 -0.02479 0.06326 36 12 H 1S -0.22914 0.02716 -0.18780 0.10513 0.03693 37 13 H 1S 0.12167 0.01809 0.23523 -0.02698 -0.10454 38 14 H 1S 0.08300 0.28082 0.04947 0.12126 0.09015 39 15 O 1S 0.01732 -0.00571 0.12910 -0.15476 0.22429 40 1PX -0.00199 -0.00372 -0.11132 0.10725 -0.09496 41 1PY 0.01588 -0.10633 -0.06969 0.33615 -0.23175 42 1PZ 0.04069 -0.16173 0.04716 -0.00674 0.45443 43 16 S 1S -0.01980 0.04157 -0.06935 0.12741 -0.08306 44 1PX 0.02152 -0.01060 0.07334 -0.11454 0.31027 45 1PY 0.03746 -0.16921 -0.02826 0.32363 -0.07594 46 1PZ 0.07956 -0.20482 0.01326 0.10283 0.29277 47 1D 0 0.00750 -0.03849 -0.00391 0.01859 0.04769 48 1D+1 0.00854 -0.00134 0.01314 -0.01529 0.01467 49 1D-1 -0.01156 -0.00368 0.00878 0.00015 -0.01471 50 1D+2 0.00977 -0.00807 -0.00974 0.05905 -0.04962 51 1D-2 -0.00055 -0.00509 -0.00687 0.01050 -0.01907 52 17 O 1S -0.10637 -0.05345 0.01327 0.04483 -0.11945 53 1PX 0.10923 -0.11659 -0.03885 0.33076 0.02932 54 1PY 0.00728 0.18228 0.08556 -0.27471 0.18644 55 1PZ 0.19294 -0.10725 -0.02292 0.15014 0.12880 56 18 H 1S -0.27603 0.08598 -0.20431 -0.07767 0.14246 57 19 H 1S -0.12014 -0.18078 0.09673 -0.07532 -0.17681 16 17 18 19 20 O O O O O Eigenvalues -- -0.53758 -0.51934 -0.50969 -0.49808 -0.48158 1 1 C 1S 0.01560 -0.01769 -0.03180 0.00378 0.00016 2 1PX -0.18251 -0.12198 -0.29858 -0.07453 0.05009 3 1PY -0.20451 0.31076 0.12927 0.20450 0.04879 4 1PZ 0.13406 0.09401 0.23676 0.24381 0.16692 5 2 C 1S -0.02810 0.03222 -0.04611 0.07550 0.04603 6 1PX 0.16054 -0.27511 0.00319 0.09454 0.09870 7 1PY 0.26417 -0.10841 0.08008 -0.23803 -0.13381 8 1PZ 0.07453 -0.01224 0.01590 0.06237 0.15368 9 3 C 1S -0.04265 -0.01629 0.02462 0.09791 -0.00231 10 1PX 0.33557 0.03165 -0.00101 -0.08303 0.16859 11 1PY -0.02791 0.16966 -0.00563 0.10028 0.00956 12 1PZ -0.17313 -0.17524 0.01948 0.23705 0.25765 13 4 C 1S 0.02020 0.01461 0.03166 0.00987 -0.00459 14 1PX -0.26004 -0.10621 0.08627 0.12917 0.12945 15 1PY -0.06603 0.25848 0.40672 -0.18926 -0.07120 16 1PZ 0.21775 0.03095 0.07560 -0.05943 0.14712 17 5 H 1S -0.17908 -0.07714 -0.25823 -0.13111 -0.03418 18 6 C 1S -0.03397 0.02922 -0.10069 -0.06789 -0.00754 19 1PX -0.11699 0.25659 -0.05784 -0.08600 -0.03004 20 1PY -0.20873 -0.30713 0.20648 -0.08889 -0.14788 21 1PZ 0.03337 -0.09115 -0.10703 0.06011 -0.03598 22 7 C 1S -0.01151 -0.02493 0.09834 -0.03777 -0.03247 23 1PX -0.17508 -0.03106 -0.00809 -0.07532 0.16343 24 1PY -0.09163 -0.22557 0.07149 0.06183 -0.19739 25 1PZ 0.09068 -0.29736 0.14196 0.05500 0.06460 26 8 H 1S -0.17668 0.09427 0.25994 -0.05545 -0.01342 27 9 C 1S -0.01761 -0.06109 -0.02506 -0.04376 0.00503 28 1PX 0.14062 -0.19720 0.18868 -0.05533 0.04872 29 1PY 0.21028 -0.03541 0.09008 -0.26234 0.04086 30 1PZ -0.19513 -0.02119 -0.00891 -0.19433 0.18969 31 10 C 1S 0.03423 0.05436 0.02075 -0.05781 0.03678 32 1PX 0.06815 0.06415 -0.15845 -0.22937 0.19708 33 1PY 0.11017 0.06925 -0.14208 0.20397 -0.02016 34 1PZ -0.19169 -0.12441 0.21976 0.09808 -0.10516 35 11 H 1S -0.20939 0.06185 -0.14307 0.13813 -0.02190 36 12 H 1S -0.10765 -0.06337 0.20832 0.14182 -0.14479 37 13 H 1S -0.03809 0.22966 0.20429 0.23011 0.07757 38 14 H 1S -0.08579 -0.17489 -0.23960 0.17439 0.02412 39 15 O 1S -0.05209 -0.03616 0.09775 -0.12472 0.01195 40 1PX 0.14537 0.03249 -0.10268 0.33599 -0.05834 41 1PY -0.12144 -0.01077 -0.02169 -0.10783 0.46737 42 1PZ 0.08679 -0.14715 0.19653 0.12640 0.36485 43 16 S 1S -0.06277 0.02035 0.04763 -0.10733 0.00146 44 1PX -0.00215 -0.03756 0.13465 -0.07323 -0.00440 45 1PY -0.12430 -0.01410 0.04073 -0.13921 0.23640 46 1PZ 0.10797 -0.05547 0.04930 0.16097 0.17329 47 1D 0 0.01323 -0.01499 0.01511 0.01695 0.03688 48 1D+1 -0.00784 0.01541 -0.00294 -0.04338 -0.05993 49 1D-1 -0.02732 -0.01305 0.00939 -0.03658 0.02096 50 1D+2 -0.02610 0.02746 -0.02397 -0.01863 0.01268 51 1D-2 0.01657 0.02153 -0.02821 0.04186 -0.08703 52 17 O 1S -0.06480 -0.04541 -0.01476 -0.02231 0.16029 53 1PX -0.13076 0.08388 0.03260 -0.11107 -0.08980 54 1PY -0.03308 -0.07118 0.13018 -0.10550 -0.05926 55 1PZ 0.18741 0.05229 -0.01243 0.14545 -0.19772 56 18 H 1S -0.02279 0.22946 -0.05579 -0.09567 0.13586 57 19 H 1S -0.10533 -0.24944 0.05025 -0.04463 -0.10185 21 22 23 24 25 O O O O O Eigenvalues -- -0.47554 -0.44717 -0.43311 -0.41555 -0.39305 1 1 C 1S -0.00439 0.04004 0.01347 -0.00865 -0.01984 2 1PX 0.01005 -0.04848 -0.02853 0.17235 0.30715 3 1PY -0.11359 -0.16992 -0.05603 -0.06219 -0.07143 4 1PZ 0.04557 0.18713 -0.19541 -0.04039 0.26870 5 2 C 1S -0.02633 -0.05933 -0.01148 0.05019 0.05867 6 1PX 0.06049 0.22782 -0.24903 -0.22834 0.04617 7 1PY 0.09152 0.13116 0.18377 0.06841 -0.09365 8 1PZ 0.10510 0.13519 -0.03667 0.23929 0.37965 9 3 C 1S 0.01284 0.02756 -0.02499 -0.02093 -0.06000 10 1PX -0.08571 -0.09413 -0.06338 0.23785 0.13771 11 1PY -0.20028 -0.19446 -0.15831 -0.31178 0.01111 12 1PZ 0.08095 0.02136 -0.22460 0.21201 0.00605 13 4 C 1S -0.02739 -0.00967 0.01997 0.01816 0.02319 14 1PX 0.15830 0.08897 -0.12942 0.15758 -0.01907 15 1PY 0.26469 0.14117 0.11669 0.00334 -0.03771 16 1PZ 0.01796 -0.01066 -0.05383 0.34146 0.11094 17 5 H 1S -0.00842 -0.09914 0.07874 0.14021 0.07607 18 6 C 1S 0.01296 0.01363 -0.01729 0.06550 -0.01771 19 1PX -0.05076 -0.20936 0.23734 0.27192 0.13757 20 1PY 0.12781 -0.28755 -0.16670 -0.01795 0.04637 21 1PZ 0.08316 0.14427 0.05947 -0.22580 0.03231 22 7 C 1S 0.03789 0.01226 0.00663 0.00665 -0.02139 23 1PX 0.25175 0.07493 0.03221 0.03735 -0.16733 24 1PY 0.10835 0.22234 0.12620 0.08594 0.00466 25 1PZ -0.16649 -0.06013 0.18257 0.04150 -0.11938 26 8 H 1S 0.21946 0.12579 0.04453 0.05459 -0.03367 27 9 C 1S 0.02580 0.01956 0.01686 -0.05566 0.00753 28 1PX -0.23966 -0.16331 0.20333 -0.09590 0.06587 29 1PY 0.11565 -0.25949 -0.26051 -0.05393 -0.01778 30 1PZ 0.17905 -0.06289 0.05510 -0.15160 0.06962 31 10 C 1S -0.05953 -0.02332 0.01838 -0.03227 0.01301 32 1PX 0.13625 -0.00358 0.04282 -0.18965 0.09625 33 1PY -0.17753 0.31404 0.19896 -0.01184 -0.04052 34 1PZ -0.17835 -0.17273 0.17995 0.10074 0.12650 35 11 H 1S 0.06517 0.24856 0.10464 0.03086 -0.00554 36 12 H 1S -0.19373 -0.11213 0.06676 0.16479 0.01469 37 13 H 1S -0.06010 -0.01345 -0.10435 -0.11352 -0.03530 38 14 H 1S -0.15427 -0.07966 -0.08795 -0.09647 -0.00866 39 15 O 1S -0.14444 0.06689 -0.07272 0.00874 0.03415 40 1PX 0.41425 -0.28613 0.31966 -0.13048 0.18478 41 1PY -0.15032 0.08953 0.22171 0.00820 -0.30524 42 1PZ 0.02774 -0.08850 0.25289 -0.10988 0.13056 43 16 S 1S -0.17627 0.10705 -0.12989 0.03067 0.13029 44 1PX -0.13014 0.05767 -0.06732 0.00220 0.12172 45 1PY -0.17198 0.05631 -0.05845 0.05864 0.03329 46 1PZ 0.15258 -0.13416 0.11555 0.04140 -0.05505 47 1D 0 0.00730 -0.00678 0.00294 -0.01345 0.02781 48 1D+1 -0.04751 0.03579 -0.11577 0.06523 -0.03805 49 1D-1 -0.03149 0.01443 -0.01810 0.00035 -0.03119 50 1D+2 -0.00695 0.00615 0.03372 -0.00253 -0.00358 51 1D-2 0.07308 -0.06379 -0.02332 0.00858 0.06755 52 17 O 1S 0.01757 -0.04490 0.03929 0.01395 -0.04344 53 1PX -0.09079 0.15611 0.07181 -0.19592 0.54920 54 1PY -0.13465 0.18544 0.09725 -0.15900 0.08800 55 1PZ 0.04163 0.03930 -0.19286 0.28354 -0.14588 56 18 H 1S 0.06576 -0.11780 -0.16656 -0.07721 -0.00935 57 19 H 1S 0.12637 -0.07141 -0.15547 -0.13636 0.00009 26 27 28 29 30 O O O O V Eigenvalues -- -0.38108 -0.35948 -0.33759 -0.30810 -0.03865 1 1 C 1S -0.02311 0.00975 -0.00205 0.01090 -0.01039 2 1PX 0.17883 -0.20499 -0.20771 -0.06418 -0.06756 3 1PY -0.02001 0.06269 0.08509 0.00290 0.04559 4 1PZ 0.13455 -0.20534 -0.29283 -0.03969 -0.11672 5 2 C 1S 0.04590 -0.05049 -0.01432 -0.04180 0.05634 6 1PX 0.00189 0.00243 -0.09195 0.07499 -0.04218 7 1PY -0.07401 0.04188 0.03722 0.00631 -0.02777 8 1PZ 0.18749 -0.22759 -0.17660 -0.06477 0.10168 9 3 C 1S -0.02155 -0.02334 0.01331 -0.00034 -0.02753 10 1PX -0.03714 0.19354 0.08086 -0.01077 0.12179 11 1PY 0.07507 0.00547 -0.03107 0.02554 -0.01679 12 1PZ -0.11844 0.23802 0.14626 -0.00512 0.12199 13 4 C 1S 0.00635 -0.00282 -0.00595 -0.00799 0.00920 14 1PX -0.11276 0.24224 0.17435 -0.00478 -0.20005 15 1PY 0.02522 -0.12007 -0.07039 0.00478 0.07846 16 1PZ -0.10007 0.32383 0.21579 -0.03175 -0.24339 17 5 H 1S 0.05068 -0.04498 -0.00374 -0.02817 0.02071 18 6 C 1S -0.08768 0.04350 -0.15689 -0.04140 -0.02684 19 1PX 0.14819 -0.09211 0.14705 -0.03142 0.02568 20 1PY 0.15904 -0.00878 0.04850 -0.03563 -0.03483 21 1PZ 0.21030 -0.07886 0.39241 0.05362 0.09749 22 7 C 1S 0.00890 -0.01448 0.00697 -0.04529 -0.05296 23 1PX -0.04262 -0.01619 -0.07908 0.07676 0.28570 24 1PY -0.05420 -0.05105 0.04125 -0.01210 -0.15300 25 1PZ -0.09660 -0.01687 -0.13303 -0.03147 0.35191 26 8 H 1S -0.01764 -0.01948 0.00216 -0.00227 -0.00524 27 9 C 1S -0.00846 -0.00536 0.00338 -0.04935 -0.01452 28 1PX -0.08772 0.04455 -0.16503 0.20723 0.03148 29 1PY 0.06239 -0.03357 0.06519 -0.17196 -0.00194 30 1PZ -0.06289 0.09745 -0.13443 0.34822 0.12275 31 10 C 1S -0.03219 0.00370 0.01883 0.08949 -0.07965 32 1PX 0.00029 0.01558 0.05308 0.43876 -0.32114 33 1PY -0.08027 -0.00666 0.04605 0.09653 -0.02159 34 1PZ 0.06744 0.00858 -0.04421 0.38718 -0.30863 35 11 H 1S -0.01740 0.01194 0.01744 0.06569 -0.01562 36 12 H 1S 0.02079 -0.00924 -0.05279 -0.05555 0.02932 37 13 H 1S -0.01783 0.02421 -0.00152 0.01253 -0.00812 38 14 H 1S 0.00105 0.01894 0.00478 0.00578 -0.00011 39 15 O 1S -0.02696 -0.03486 0.03718 0.00373 0.00825 40 1PX -0.02069 0.10215 0.05443 -0.06089 0.10105 41 1PY 0.39811 0.10997 -0.06670 -0.17972 -0.18305 42 1PZ 0.06485 -0.29417 0.42204 -0.03401 -0.00700 43 16 S 1S -0.11522 -0.23901 0.25315 0.11627 -0.00221 44 1PX -0.03970 -0.01694 0.01934 0.02178 -0.13573 45 1PY -0.17256 -0.14254 0.06747 0.16043 0.36858 46 1PZ 0.01323 0.16030 -0.34653 0.11563 -0.06944 47 1D 0 -0.06650 -0.06100 0.04375 0.00099 -0.01973 48 1D+1 -0.06843 0.00506 -0.11110 0.06732 -0.00428 49 1D-1 -0.00253 0.01337 -0.05455 -0.03554 -0.08110 50 1D+2 0.02721 0.11255 -0.09319 -0.04954 -0.04579 51 1D-2 -0.14410 -0.00266 -0.04113 0.03979 0.03024 52 17 O 1S -0.06804 -0.00145 -0.04916 0.06546 0.15444 53 1PX -0.07380 0.42941 0.02039 -0.03533 0.20956 54 1PY 0.46410 0.35403 0.00473 -0.13893 0.12742 55 1PZ 0.47721 0.06605 0.09642 0.52396 0.24941 56 18 H 1S 0.08654 0.04212 0.01280 0.02454 0.03563 57 19 H 1S 0.12829 0.01516 0.08632 -0.01784 0.00556 31 32 33 34 35 V V V V V Eigenvalues -- -0.00513 0.01969 0.02687 0.04528 0.06930 1 1 C 1S 0.00169 0.00173 0.01259 -0.01388 -0.00530 2 1PX 0.26684 0.12724 0.07951 -0.12127 0.12583 3 1PY -0.11435 -0.05739 -0.05223 0.06834 -0.04176 4 1PZ 0.38662 0.18328 0.12774 -0.18299 0.16406 5 2 C 1S -0.05333 -0.07748 -0.11384 0.08348 -0.05511 6 1PX -0.13087 -0.00835 0.07057 0.04597 -0.09305 7 1PY 0.10254 0.06503 0.05156 -0.07927 0.09699 8 1PZ -0.37139 -0.23709 -0.22191 0.29749 -0.28261 9 3 C 1S -0.01067 0.02718 0.01550 -0.02023 0.01345 10 1PX -0.17438 -0.07847 0.18051 -0.17370 0.14815 11 1PY 0.13272 0.03056 -0.07319 0.07403 -0.02353 12 1PZ -0.25872 -0.08260 0.24866 -0.25156 0.19634 13 4 C 1S -0.00749 -0.01448 -0.01733 0.01230 -0.01306 14 1PX 0.24558 0.08481 -0.14324 0.12885 -0.07718 15 1PY -0.09997 -0.02814 0.06984 -0.06185 0.04187 16 1PZ 0.31489 0.07834 -0.24060 0.20823 -0.13943 17 5 H 1S -0.02640 -0.02742 -0.04129 0.03313 -0.02151 18 6 C 1S 0.08881 -0.12686 0.12475 -0.09768 -0.13970 19 1PX 0.00728 0.18163 0.04563 -0.04689 0.24357 20 1PY -0.03313 0.05787 0.02216 -0.03435 -0.01118 21 1PZ -0.06435 0.17739 -0.18200 0.17923 0.37610 22 7 C 1S -0.00129 -0.00204 -0.01667 -0.00138 0.01058 23 1PX 0.08595 0.10865 0.07034 -0.01701 -0.01861 24 1PY -0.00738 -0.05757 -0.03093 0.02031 0.02168 25 1PZ 0.06319 0.15917 0.07907 -0.05208 -0.03617 26 8 H 1S -0.01173 -0.00039 -0.00231 0.00121 -0.00815 27 9 C 1S 0.00271 0.00497 -0.02930 0.02127 0.00611 28 1PX 0.16306 -0.24678 -0.06705 0.16903 0.10682 29 1PY -0.05433 0.09338 0.00843 -0.04782 -0.03071 30 1PZ 0.22215 -0.32622 -0.04602 0.21243 0.18932 31 10 C 1S -0.04511 0.08675 0.04667 -0.06714 -0.06644 32 1PX -0.17881 0.15163 0.08665 -0.20071 -0.19664 33 1PY 0.00185 0.06519 0.04255 -0.02385 -0.02129 34 1PZ -0.16723 0.09171 0.06063 -0.16669 -0.16397 35 11 H 1S -0.01133 0.02373 0.01936 -0.02970 -0.02734 36 12 H 1S 0.02398 -0.02977 0.00316 0.01021 0.00202 37 13 H 1S 0.01636 0.01224 0.01796 -0.01419 0.00805 38 14 H 1S 0.00958 0.00579 0.00699 -0.00643 0.01110 39 15 O 1S -0.00058 0.07187 0.14587 0.12704 -0.05930 40 1PX 0.06419 0.11899 0.22613 0.11929 -0.21369 41 1PY -0.01033 -0.10948 0.21163 0.12203 0.03458 42 1PZ 0.10104 -0.19929 -0.01633 -0.16867 -0.05017 43 16 S 1S -0.03240 -0.04794 -0.09764 -0.02293 0.19856 44 1PX -0.15493 0.22499 0.42094 0.52980 0.16156 45 1PY 0.03807 0.43945 -0.10378 0.06285 -0.27956 46 1PZ -0.26981 0.29635 -0.41323 0.01496 0.38265 47 1D 0 0.04616 -0.18137 0.02407 -0.09185 -0.03675 48 1D+1 -0.00642 -0.08500 -0.16124 -0.16868 0.01953 49 1D-1 -0.05523 -0.01991 -0.08190 -0.05258 0.08759 50 1D+2 -0.02029 -0.00967 0.21088 0.13420 0.01905 51 1D-2 -0.00788 0.08090 0.16435 0.16462 -0.01854 52 17 O 1S 0.04188 0.06008 -0.02275 -0.02243 -0.05690 53 1PX -0.00626 -0.09083 0.04391 -0.11183 0.11607 54 1PY -0.00977 0.17001 -0.15479 -0.13872 -0.22980 55 1PZ 0.15459 -0.11124 0.12140 0.05662 -0.01431 56 18 H 1S 0.01373 0.00691 -0.00239 -0.00313 -0.01434 57 19 H 1S 0.02107 -0.01455 0.02283 0.01003 0.01193 36 37 38 39 40 V V V V V Eigenvalues -- 0.08985 0.11374 0.12950 0.14137 0.15719 1 1 C 1S -0.01256 -0.00166 -0.04074 0.07749 -0.04825 2 1PX -0.02744 -0.02934 0.02498 -0.08930 0.02446 3 1PY 0.02975 0.04948 0.09776 -0.01511 0.03203 4 1PZ -0.04988 -0.14902 0.03654 0.01027 -0.00488 5 2 C 1S 0.04150 -0.23004 -0.07299 -0.38198 0.14030 6 1PX 0.01305 0.56867 -0.23183 0.00730 0.02589 7 1PY -0.02583 -0.03620 0.32465 0.31445 -0.08980 8 1PZ 0.10343 0.02771 0.16393 0.21900 -0.04759 9 3 C 1S -0.06223 -0.07598 -0.06899 0.43430 -0.05844 10 1PX -0.11374 0.10681 0.15680 -0.37752 -0.04092 11 1PY 0.13889 0.16924 0.55965 0.10975 -0.17763 12 1PZ -0.23330 -0.13935 0.15559 0.21611 -0.04093 13 4 C 1S 0.01343 -0.04958 0.02511 -0.02986 0.02698 14 1PX 0.08000 0.11409 -0.03417 -0.03275 -0.04033 15 1PY -0.03333 0.01507 0.10230 0.01550 -0.05173 16 1PZ 0.13535 -0.01685 0.01439 0.06839 0.01902 17 5 H 1S 0.01168 -0.13065 0.06528 0.03436 0.00816 18 6 C 1S -0.04802 0.18787 -0.05359 0.05468 -0.20454 19 1PX -0.03420 0.56142 -0.14756 0.16522 0.00841 20 1PY 0.01759 0.07569 0.06563 0.06315 0.43044 21 1PZ 0.03519 -0.13117 -0.00954 -0.04403 -0.16041 22 7 C 1S -0.00345 0.11530 0.23325 -0.22273 -0.07384 23 1PX 0.37077 0.13862 0.15700 -0.23767 -0.12334 24 1PY -0.12775 0.16381 0.38256 -0.21892 -0.00571 25 1PZ 0.46094 -0.04641 -0.03170 0.12724 0.07909 26 8 H 1S -0.02119 -0.07007 -0.15540 0.05406 0.06593 27 9 C 1S -0.06066 0.00073 0.00016 -0.03067 0.11500 28 1PX -0.24625 0.06273 -0.03452 -0.05119 -0.07445 29 1PY 0.07365 -0.00060 0.12155 -0.04013 0.27784 30 1PZ -0.19255 0.01415 0.05903 0.05978 0.22284 31 10 C 1S 0.01957 0.01321 -0.02839 0.04154 0.07310 32 1PX 0.09949 -0.03725 -0.01488 -0.00604 -0.06138 33 1PY -0.01476 0.08204 0.15108 0.04111 0.63433 34 1PZ 0.10857 -0.12123 0.05044 -0.05375 -0.07696 35 11 H 1S 0.03067 0.06714 0.14085 -0.08668 0.09417 36 12 H 1S -0.03023 0.09030 -0.02589 0.00076 -0.04320 37 13 H 1S -0.00348 0.05400 -0.11175 -0.13834 0.03309 38 14 H 1S 0.00730 0.02821 0.14789 0.11283 -0.06901 39 15 O 1S -0.04786 -0.01683 0.00976 -0.00720 -0.00759 40 1PX -0.12852 -0.00395 0.01418 -0.00579 -0.00885 41 1PY 0.06717 -0.01163 0.00345 0.00181 0.00614 42 1PZ 0.05688 0.03864 -0.01448 0.01951 0.01530 43 16 S 1S 0.12218 0.01326 -0.02202 0.01197 0.00398 44 1PX 0.03095 -0.07141 0.01524 -0.01867 -0.00863 45 1PY -0.34706 -0.00260 0.02896 -0.02655 -0.04393 46 1PZ 0.02921 0.02425 -0.01027 0.00091 0.01011 47 1D 0 0.13920 -0.03848 -0.00503 0.00547 -0.00861 48 1D+1 0.07393 0.05119 -0.02087 0.03263 0.02659 49 1D-1 0.05438 0.01152 0.00799 0.00839 0.08103 50 1D+2 0.10503 -0.01442 -0.01684 0.01788 0.00925 51 1D-2 0.03044 -0.02082 0.01078 0.00545 0.03369 52 17 O 1S -0.00267 0.00113 -0.00677 0.00283 -0.00370 53 1PX 0.30185 -0.02312 -0.06366 0.03650 0.01469 54 1PY -0.24788 -0.00290 0.01823 -0.01569 -0.00641 55 1PZ 0.08156 -0.01275 -0.03333 0.01745 0.00887 56 18 H 1S -0.01113 -0.02259 0.11358 0.15298 0.14606 57 19 H 1S 0.01326 0.02396 -0.10059 -0.05139 -0.15795 41 42 43 44 45 V V V V V Eigenvalues -- 0.16742 0.18630 0.19441 0.20093 0.20511 1 1 C 1S -0.05785 0.02917 0.09728 -0.21106 -0.00596 2 1PX 0.00837 -0.04229 -0.11182 0.25215 0.08043 3 1PY 0.09300 -0.02585 -0.26696 0.48032 0.01530 4 1PZ 0.03381 0.02055 0.01274 -0.04831 -0.04987 5 2 C 1S 0.06607 -0.03550 -0.17235 0.33152 0.08275 6 1PX -0.08311 -0.05582 -0.08237 0.26134 -0.02746 7 1PY 0.11325 -0.00393 -0.22359 0.39777 0.00458 8 1PZ 0.04978 0.03583 -0.01420 -0.07438 0.00277 9 3 C 1S 0.15332 0.31662 -0.26723 -0.09197 0.09430 10 1PX 0.07055 0.25005 -0.18456 -0.14674 0.15536 11 1PY 0.04775 -0.02642 0.01222 -0.05866 -0.07137 12 1PZ -0.02641 -0.19829 0.14720 0.09146 -0.13441 13 4 C 1S -0.10297 -0.23452 0.11714 0.04946 0.01327 14 1PX 0.11379 0.32339 -0.27993 -0.17389 0.21420 15 1PY -0.00866 -0.03920 -0.01113 -0.14253 0.02466 16 1PZ -0.08643 -0.24171 0.19576 0.08095 -0.14933 17 5 H 1S 0.06588 0.03482 0.03561 -0.13055 -0.07190 18 6 C 1S -0.20644 0.09366 -0.07707 0.04456 -0.11830 19 1PX -0.04621 -0.03738 0.03877 -0.00276 -0.01938 20 1PY 0.29368 -0.12915 -0.03968 -0.11444 0.03761 21 1PZ -0.10695 0.08104 -0.02809 0.03007 -0.06335 22 7 C 1S -0.14928 -0.33119 -0.32403 -0.19052 -0.09162 23 1PX 0.27740 0.11926 0.14775 0.03898 -0.26403 24 1PY -0.13105 0.07501 0.23435 0.08774 0.32821 25 1PZ -0.25679 -0.06355 -0.04494 -0.00919 0.29224 26 8 H 1S 0.00610 -0.00742 0.10172 0.20127 -0.15731 27 9 C 1S 0.03870 0.33326 0.03510 0.08605 -0.32866 28 1PX 0.34061 0.12243 0.25812 0.07720 -0.03217 29 1PY -0.20315 0.23952 0.06473 0.01493 -0.25347 30 1PZ -0.30781 -0.09548 -0.20824 -0.08914 -0.00311 31 10 C 1S 0.34447 -0.27738 -0.05519 -0.07625 0.23564 32 1PX 0.15113 -0.06203 0.08641 0.01793 0.07445 33 1PY 0.00916 0.07713 -0.03441 -0.06017 -0.15057 34 1PZ -0.32952 0.19798 -0.08917 0.04382 -0.17173 35 11 H 1S 0.04690 0.00113 0.20023 -0.00685 0.03356 36 12 H 1S 0.05135 0.08260 0.18162 0.05293 -0.04844 37 13 H 1S -0.06551 -0.02732 0.10669 -0.12670 0.03776 38 14 H 1S 0.00430 -0.06744 0.05263 -0.08329 -0.12043 39 15 O 1S -0.00562 -0.00079 -0.00459 0.00019 -0.00100 40 1PX -0.01050 -0.00374 -0.00859 -0.00200 -0.00541 41 1PY 0.00463 0.00037 0.00198 0.00164 -0.00062 42 1PZ 0.00928 -0.00298 0.00526 -0.00435 -0.00463 43 16 S 1S 0.00888 0.00465 0.00871 0.00090 0.00025 44 1PX 0.00179 0.00171 0.00330 0.00057 0.00445 45 1PY -0.03750 -0.00073 -0.01157 0.00320 -0.00629 46 1PZ 0.00481 -0.00159 0.01404 -0.00082 0.00600 47 1D 0 0.00466 0.04960 -0.00515 0.03395 -0.01305 48 1D+1 0.01422 0.01284 0.01993 0.00796 -0.03324 49 1D-1 0.04750 -0.02661 0.01067 -0.04143 0.03085 50 1D+2 0.01286 0.02575 0.01906 0.00937 -0.01986 51 1D-2 0.03084 0.01285 0.02281 0.00206 -0.00382 52 17 O 1S 0.00744 0.00424 -0.00784 -0.00070 -0.01187 53 1PX 0.04142 0.03169 0.01062 0.00848 -0.01266 54 1PY -0.00908 -0.00418 -0.02353 -0.00095 -0.01029 55 1PZ 0.04509 -0.00463 -0.01281 -0.00607 -0.00767 56 18 H 1S -0.21248 0.25089 0.34088 0.17935 0.46692 57 19 H 1S -0.03544 -0.03469 0.12479 0.04463 0.09918 46 47 48 49 50 V V V V V Eigenvalues -- 0.20607 0.20987 0.21492 0.21738 0.21935 1 1 C 1S 0.06331 -0.00867 -0.16255 -0.21748 -0.11386 2 1PX 0.28931 -0.00886 -0.23847 0.07530 0.15377 3 1PY -0.02734 -0.00477 0.15851 -0.19106 -0.14695 4 1PZ -0.21704 0.01009 0.21841 -0.11858 -0.15903 5 2 C 1S 0.08818 0.00544 0.11573 0.00644 0.00375 6 1PX -0.02392 -0.01324 0.11059 0.00775 -0.07318 7 1PY 0.03767 -0.00333 -0.02902 0.03736 0.09719 8 1PZ 0.01338 -0.01237 -0.08696 0.01646 0.06916 9 3 C 1S -0.00351 -0.01204 -0.02613 0.00818 0.06379 10 1PX -0.10691 0.01743 0.07610 0.09446 0.03483 11 1PY -0.15069 0.00857 -0.15325 0.04126 0.07182 12 1PZ 0.02720 0.00505 -0.10290 -0.05445 -0.00214 13 4 C 1S 0.08995 0.00648 -0.29119 -0.36101 -0.12209 14 1PX 0.06891 -0.00248 -0.05106 -0.14657 -0.03196 15 1PY 0.49643 -0.02144 0.30924 -0.05598 -0.09555 16 1PZ 0.10340 -0.00975 0.13420 0.09040 -0.00499 17 5 H 1S -0.36602 0.01898 0.39019 0.01336 -0.11744 18 6 C 1S 0.00580 -0.02698 -0.10978 0.13656 -0.08965 19 1PX -0.05047 0.01670 0.05275 -0.03554 -0.02977 20 1PY 0.02530 -0.02093 -0.11413 0.14310 -0.07958 21 1PZ 0.03014 0.09641 -0.08875 0.08433 -0.04013 22 7 C 1S -0.13087 0.02855 -0.01900 -0.00194 0.02446 23 1PX 0.03266 -0.03052 -0.05827 0.00578 0.01061 24 1PY -0.06478 0.03756 0.03391 0.11710 -0.00232 25 1PZ -0.05664 -0.02181 0.05035 0.03676 -0.00718 26 8 H 1S -0.44024 0.00959 -0.00700 0.36418 0.16951 27 9 C 1S 0.13302 0.01554 -0.01684 0.06142 0.01683 28 1PX 0.03392 -0.02440 -0.02744 -0.06286 -0.00852 29 1PY 0.00680 -0.04741 -0.01276 -0.17244 -0.00326 30 1PZ -0.04096 -0.00003 0.02708 -0.01225 0.01660 31 10 C 1S -0.03198 0.01259 0.00928 0.08703 0.03038 32 1PX -0.00430 -0.02763 0.00334 -0.03571 -0.03963 33 1PY 0.03294 -0.03198 0.03174 -0.05778 0.02250 34 1PZ 0.02352 0.00775 -0.00461 0.01577 0.03210 35 11 H 1S -0.07829 -0.05935 -0.01490 -0.20301 -0.02068 36 12 H 1S 0.01393 -0.03949 -0.00405 -0.09942 -0.07492 37 13 H 1S 0.17018 0.00269 -0.17749 0.38172 0.29983 38 14 H 1S 0.35613 -0.02486 0.50294 0.27523 0.01899 39 15 O 1S 0.00025 0.01210 -0.00047 -0.00046 0.00650 40 1PX -0.00201 0.04306 0.01461 -0.03218 0.08894 41 1PY 0.00662 0.14359 -0.01785 0.03751 -0.11354 42 1PZ -0.00019 0.13516 0.02480 -0.05090 0.11468 43 16 S 1S 0.00026 -0.01625 0.00206 -0.00536 0.00971 44 1PX 0.00139 -0.00734 -0.00039 -0.00393 0.00541 45 1PY -0.00205 0.01290 0.00642 -0.01689 0.05051 46 1PZ -0.00159 -0.03665 -0.00446 0.01506 -0.06066 47 1D 0 0.03660 -0.05115 -0.10465 0.18982 -0.38681 48 1D+1 0.01652 0.67802 0.07655 -0.15440 0.26665 49 1D-1 0.00586 0.05916 -0.01057 -0.01877 0.20669 50 1D+2 0.00102 0.00361 0.09266 -0.20776 0.51663 51 1D-2 0.04177 0.66842 -0.07034 0.12317 -0.32993 52 17 O 1S 0.00404 0.01358 -0.00438 0.00381 -0.00072 53 1PX 0.01265 -0.03986 -0.00591 0.00706 -0.02794 54 1PY 0.00922 0.12243 -0.01800 0.02864 -0.05396 55 1PZ 0.00808 -0.01915 -0.01085 0.01344 0.00645 56 18 H 1S 0.01046 0.01058 0.05263 0.08065 -0.02383 57 19 H 1S -0.05358 -0.00093 0.22387 -0.26114 0.12801 51 52 53 54 55 V V V V V Eigenvalues -- 0.22100 0.22547 0.23109 0.23203 0.23349 1 1 C 1S -0.08749 -0.09662 -0.41768 0.28333 -0.07751 2 1PX 0.13798 0.02396 -0.06438 0.09315 -0.01485 3 1PY -0.06457 -0.09525 -0.11202 0.07334 -0.01570 4 1PZ -0.11936 -0.04647 0.00934 -0.03435 -0.00066 5 2 C 1S 0.02303 -0.02860 0.04775 -0.01222 -0.01052 6 1PX -0.04815 -0.05278 0.07531 -0.10845 0.03031 7 1PY 0.11972 0.06286 0.16595 -0.07118 0.04861 8 1PZ 0.05323 0.05251 -0.01463 0.02682 0.01072 9 3 C 1S 0.14916 -0.00553 0.02968 0.01189 0.01023 10 1PX 0.03677 -0.01656 -0.06534 0.10022 -0.03840 11 1PY -0.00752 0.08277 -0.00942 0.04155 0.00407 12 1PZ -0.03402 0.05034 0.04289 -0.05305 0.02875 13 4 C 1S -0.17025 0.09924 0.18268 -0.19094 0.05813 14 1PX 0.01618 0.01793 0.08663 -0.05232 0.01332 15 1PY -0.01619 -0.05197 0.03433 -0.05345 0.00664 16 1PZ -0.01456 -0.03338 -0.05274 0.02008 -0.00832 17 5 H 1S -0.10567 0.04022 0.35207 -0.28835 0.06636 18 6 C 1S -0.14977 -0.30027 0.03646 -0.13609 -0.06170 19 1PX 0.01802 0.09795 -0.02931 -0.03136 0.08029 20 1PY -0.15384 -0.18051 -0.01232 -0.07622 -0.17550 21 1PZ -0.08996 -0.25132 0.04319 -0.08054 -0.10262 22 7 C 1S 0.08439 -0.00901 0.03150 0.09892 -0.04380 23 1PX -0.11426 0.08846 -0.04216 -0.01898 0.03870 24 1PY -0.17456 0.03465 -0.05156 0.01483 -0.03291 25 1PZ 0.02340 -0.04665 0.01578 0.03364 -0.04183 26 8 H 1S 0.12222 -0.04974 -0.21930 0.20855 -0.05422 27 9 C 1S -0.30875 0.27287 -0.00481 0.05325 0.02775 28 1PX 0.12100 -0.12495 -0.08052 -0.16122 0.07650 29 1PY 0.32437 -0.15830 -0.00789 -0.09887 0.06060 30 1PZ 0.03069 0.03472 0.05181 0.09454 -0.02953 31 10 C 1S -0.06531 0.06445 -0.24094 -0.20253 0.11727 32 1PX 0.03409 -0.04182 0.26346 0.26875 -0.21133 33 1PY 0.00515 0.19817 0.01478 0.09871 -0.00376 34 1PZ -0.03045 0.03687 -0.16386 -0.18562 0.15749 35 11 H 1S 0.51767 -0.36534 -0.05167 -0.19267 0.06372 36 12 H 1S 0.08095 -0.08839 0.44536 0.43050 -0.31142 37 13 H 1S 0.19241 0.14751 0.33450 -0.20309 0.05292 38 14 H 1S 0.09820 -0.11910 -0.12997 0.10520 -0.03812 39 15 O 1S -0.00353 -0.00868 0.00196 0.00160 0.00649 40 1PX -0.03667 -0.04643 0.00970 0.00653 0.01882 41 1PY 0.05972 0.04587 -0.00947 -0.00269 -0.02198 42 1PZ -0.03598 -0.04199 0.00009 -0.00238 -0.00981 43 16 S 1S -0.00595 -0.00053 -0.00427 -0.00846 -0.01466 44 1PX 0.00428 0.00181 -0.00274 -0.00421 -0.02399 45 1PY -0.02230 -0.04075 0.01643 0.01340 0.04333 46 1PZ 0.03320 0.04899 -0.01130 -0.01348 -0.03210 47 1D 0 0.08374 0.03919 0.03652 0.00196 0.13500 48 1D+1 -0.00632 -0.02157 -0.04054 -0.10624 -0.25148 49 1D-1 -0.21708 -0.36625 0.18948 0.34690 0.72905 50 1D+2 -0.19468 -0.17748 0.01239 -0.07725 -0.12393 51 1D-2 0.13316 0.02179 0.03924 0.10346 0.18629 52 17 O 1S -0.00712 -0.00445 0.00290 0.00177 0.01077 53 1PX 0.00581 0.02426 -0.00633 -0.00363 -0.00281 54 1PY 0.01506 -0.02053 0.01501 0.01054 0.03566 55 1PZ -0.03039 -0.03312 0.00900 0.01657 0.05912 56 18 H 1S -0.13711 -0.00093 -0.02810 -0.03577 -0.01429 57 19 H 1S 0.25903 0.46205 -0.05751 0.17158 0.21502 56 57 V V Eigenvalues -- 0.24200 0.28220 1 1 C 1S 0.02289 -0.00198 2 1PX 0.00000 -0.00087 3 1PY -0.00403 0.00135 4 1PZ 0.00460 -0.00079 5 2 C 1S -0.01347 0.00112 6 1PX -0.01222 0.00504 7 1PY -0.01321 0.00198 8 1PZ -0.00889 0.00245 9 3 C 1S -0.00500 0.00137 10 1PX 0.01425 0.00050 11 1PY 0.00681 0.00020 12 1PZ 0.00167 0.00042 13 4 C 1S -0.01066 -0.00046 14 1PX -0.00549 0.00000 15 1PY -0.00556 -0.00006 16 1PZ 0.00077 -0.00073 17 5 H 1S -0.01299 0.00102 18 6 C 1S -0.10709 0.03383 19 1PX 0.08373 -0.02117 20 1PY -0.00495 -0.00680 21 1PZ 0.05209 -0.04962 22 7 C 1S 0.05176 0.01364 23 1PX -0.05325 -0.01792 24 1PY 0.02378 0.00489 25 1PZ -0.03872 -0.01682 26 8 H 1S 0.01348 0.00019 27 9 C 1S -0.01374 -0.00048 28 1PX -0.01171 -0.00284 29 1PY -0.01400 0.00045 30 1PZ 0.01874 -0.00148 31 10 C 1S 0.01570 0.00002 32 1PX -0.00081 0.00414 33 1PY 0.02334 -0.00221 34 1PZ -0.03641 0.01236 35 11 H 1S -0.00561 0.00004 36 12 H 1S 0.00731 -0.00642 37 13 H 1S -0.01558 0.00088 38 14 H 1S 0.00531 0.00022 39 15 O 1S 0.00287 -0.15981 40 1PX 0.00502 -0.30307 41 1PY -0.08535 -0.10977 42 1PZ -0.06821 0.14224 43 16 S 1S -0.01126 0.08206 44 1PX -0.00699 -0.25625 45 1PY 0.12562 -0.03381 46 1PZ 0.07982 0.06345 47 1D 0 0.78878 -0.24315 48 1D+1 0.08113 -0.47586 49 1D-1 -0.03998 -0.17109 50 1D+2 0.51370 0.45627 51 1D-2 -0.04044 0.48560 52 17 O 1S 0.02732 0.01678 53 1PX -0.11913 -0.03951 54 1PY 0.12633 0.08299 55 1PZ -0.01560 -0.00231 56 18 H 1S -0.01219 -0.00314 57 19 H 1S 0.06667 -0.00033 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12419 2 1PX 0.01661 1.14669 3 1PY 0.05702 -0.03643 1.06262 4 1PZ -0.02455 -0.01011 0.04268 1.08385 5 2 C 1S 0.33199 -0.19253 -0.48592 0.14385 1.12408 6 1PX 0.23893 0.12050 -0.36620 0.23913 -0.00858 7 1PY 0.43379 -0.41081 -0.37769 -0.09546 -0.01865 8 1PZ -0.04553 0.43053 -0.11905 0.73611 0.04930 9 3 C 1S -0.01352 -0.01452 0.03415 -0.00549 0.27493 10 1PX 0.00268 0.01179 -0.02310 0.00974 -0.13192 11 1PY -0.01538 -0.01148 0.03481 -0.01720 0.38576 12 1PZ -0.00861 -0.00308 0.02912 -0.00541 0.24181 13 4 C 1S -0.02071 -0.00698 0.00048 0.02567 -0.01045 14 1PX -0.00599 -0.09762 0.03142 -0.11541 0.01037 15 1PY -0.01866 0.01518 -0.01678 0.05998 -0.02135 16 1PZ 0.00091 -0.08527 0.03734 -0.13359 -0.01515 17 5 H 1S 0.55595 0.68712 0.05867 -0.41628 -0.00751 18 6 C 1S -0.01697 0.02922 0.00470 -0.01149 0.20357 19 1PX -0.02242 0.01568 0.04269 -0.05417 0.46439 20 1PY -0.01574 0.00047 0.00487 -0.00554 0.01051 21 1PZ 0.00196 -0.03189 -0.00105 -0.03290 -0.07639 22 7 C 1S 0.01947 -0.01327 -0.02540 -0.00185 -0.01048 23 1PX 0.02235 -0.02486 -0.02591 -0.01123 -0.01862 24 1PY 0.02511 -0.01557 -0.02954 -0.00048 -0.01649 25 1PZ 0.00377 -0.00993 -0.00066 -0.00661 -0.01127 26 8 H 1S 0.00095 0.00765 -0.01089 -0.00453 -0.01642 27 9 C 1S 0.00395 -0.00267 -0.00641 0.00046 -0.01802 28 1PX 0.00526 -0.00671 -0.00551 -0.00026 -0.02943 29 1PY 0.00001 0.00170 -0.00226 0.00181 -0.00388 30 1PZ 0.00585 -0.01332 -0.00603 -0.00476 -0.03098 31 10 C 1S 0.01473 -0.02384 -0.00580 -0.02363 0.00062 32 1PX 0.00206 -0.01171 0.00813 -0.03093 0.01243 33 1PY 0.02001 -0.03191 -0.01076 -0.02898 -0.00387 34 1PZ -0.01654 0.01063 0.01840 -0.01111 0.01736 35 11 H 1S 0.00409 -0.00500 -0.00338 -0.00410 0.00608 36 12 H 1S -0.00598 0.01233 0.00375 0.00870 0.03508 37 13 H 1S 0.55552 -0.26903 0.66788 0.36688 -0.00577 38 14 H 1S 0.00734 0.00072 0.00343 -0.01227 0.05365 39 15 O 1S -0.00059 -0.00110 0.00233 -0.00509 0.00902 40 1PX -0.00295 -0.01412 0.01211 -0.02908 0.02700 41 1PY -0.00261 -0.00237 0.00687 -0.01300 0.02249 42 1PZ -0.00385 -0.01820 0.01267 -0.03239 0.01462 43 16 S 1S 0.00234 0.00218 -0.00634 0.00975 -0.00556 44 1PX 0.00222 0.01748 -0.00812 0.02249 0.01358 45 1PY 0.00205 -0.00567 -0.00221 0.00036 -0.01019 46 1PZ 0.00773 0.04106 -0.02881 0.07752 -0.01538 47 1D 0 0.00105 -0.00171 -0.00153 0.00107 -0.00846 48 1D+1 0.00223 0.01282 -0.00898 0.02374 -0.01154 49 1D-1 -0.00059 0.00833 -0.00351 0.01234 -0.00301 50 1D+2 -0.00072 0.00591 0.00019 0.00345 0.00931 51 1D-2 0.00000 0.00206 -0.00052 0.00193 0.00249 52 17 O 1S 0.00209 -0.00455 -0.00217 -0.00153 -0.00846 53 1PX 0.00393 0.01140 -0.01240 0.02548 -0.02306 54 1PY 0.00059 0.00601 -0.00497 0.01293 -0.01745 55 1PZ 0.00489 -0.01851 -0.00110 -0.01880 -0.02336 56 18 H 1S -0.00791 0.00190 0.01187 -0.00103 0.03956 57 19 H 1S -0.00673 -0.00706 0.00987 -0.01050 -0.00571 6 7 8 9 10 6 1PX 0.91873 7 1PY 0.00619 0.92838 8 1PZ -0.00398 0.00118 0.92033 9 3 C 1S 0.14595 -0.39593 -0.20797 1.10039 10 1PX 0.05587 0.15882 0.15070 -0.00850 0.95651 11 1PY 0.19284 -0.42571 -0.31483 0.00558 -0.00965 12 1PZ 0.15107 -0.32698 0.04209 0.02072 -0.00039 13 4 C 1S -0.00697 0.01063 0.00610 0.32984 0.40090 14 1PX -0.00052 -0.02120 0.00859 -0.41863 -0.08025 15 1PY 0.00274 0.02091 -0.00343 0.01686 -0.09329 16 1PZ -0.00646 0.01864 0.01615 0.30850 0.71416 17 5 H 1S 0.00922 -0.01406 -0.01987 -0.01722 0.00712 18 6 C 1S -0.38132 -0.00560 0.08149 -0.01427 0.00473 19 1PX -0.67405 -0.02236 0.23770 -0.03366 0.00615 20 1PY -0.02820 0.06439 0.00751 0.00456 0.01048 21 1PZ 0.15906 -0.01027 0.09150 0.01150 -0.00225 22 7 C 1S -0.00686 0.01376 0.00513 0.26357 -0.27310 23 1PX 0.01299 0.02180 0.00743 0.29727 -0.15395 24 1PY -0.02542 0.01776 0.01637 0.37586 -0.36230 25 1PZ 0.00754 0.00253 0.00262 -0.01538 0.07506 26 8 H 1S -0.00941 0.01987 0.01263 -0.00880 -0.00542 27 9 C 1S 0.00593 0.01105 -0.00024 -0.00235 0.00252 28 1PX 0.02689 0.00938 -0.02016 -0.01940 0.01678 29 1PY 0.00223 0.00012 0.00482 -0.01438 0.00533 30 1PZ 0.05569 -0.00237 -0.02699 0.00827 -0.00995 31 10 C 1S -0.00696 -0.00969 0.00907 -0.02505 0.01618 32 1PX -0.01515 -0.03051 0.03361 -0.02738 0.01581 33 1PY 0.00262 -0.00347 0.01045 0.00774 -0.00989 34 1PZ -0.02690 -0.00367 0.01719 -0.00577 0.00133 35 11 H 1S -0.00673 -0.00336 0.00544 0.05164 -0.04648 36 12 H 1S -0.05212 -0.00025 0.01080 0.00735 -0.00569 37 13 H 1S -0.01533 0.00093 0.02503 0.05370 -0.01988 38 14 H 1S 0.02663 -0.06283 -0.03113 -0.00775 -0.01462 39 15 O 1S -0.01660 0.00044 -0.00053 -0.00248 0.00138 40 1PX -0.03831 -0.00168 0.01911 -0.00380 0.00136 41 1PY -0.03899 -0.00241 0.00666 -0.00121 -0.00410 42 1PZ -0.01341 -0.00519 0.02944 0.00556 -0.00877 43 16 S 1S 0.01609 -0.00236 0.01121 0.00266 -0.00747 44 1PX -0.03235 0.00282 -0.01786 -0.00994 -0.00002 45 1PY 0.02436 0.00133 -0.00296 -0.00379 0.02510 46 1PZ 0.02791 0.00362 -0.02560 -0.01125 0.01832 47 1D 0 0.01542 -0.00037 -0.00336 0.00325 -0.00147 48 1D+1 0.01328 0.00177 -0.01336 -0.00055 0.00357 49 1D-1 0.00437 0.00057 -0.00435 0.00105 -0.00181 50 1D+2 -0.02276 0.00105 -0.00429 -0.00847 0.00536 51 1D-2 -0.00533 0.00106 -0.00319 -0.00086 0.00657 52 17 O 1S 0.01560 -0.00004 -0.00008 -0.00155 0.00504 53 1PX 0.03246 0.00164 -0.00209 -0.02029 -0.03649 54 1PY 0.01444 0.00420 -0.00876 -0.01541 -0.01232 55 1PZ 0.03336 0.00136 0.00669 -0.00153 -0.00172 56 18 H 1S 0.02245 -0.05036 -0.02524 -0.02095 0.02632 57 19 H 1S 0.01029 0.00953 0.01139 0.03022 -0.01230 11 12 13 14 15 11 1PY 0.98295 12 1PZ -0.00598 0.97930 13 4 C 1S -0.01336 -0.29277 1.12375 14 1PX -0.10219 0.70816 0.05590 1.02643 15 1PY 0.18251 -0.16647 -0.00360 0.02551 1.14672 16 1PZ -0.17810 0.36882 -0.03637 -0.00379 0.02243 17 5 H 1S -0.02351 -0.00652 0.00017 0.00103 0.01041 18 6 C 1S -0.01906 -0.01136 0.01665 -0.01815 0.00251 19 1PX -0.04513 -0.03699 0.03658 -0.02226 -0.00307 20 1PY 0.01282 0.00222 -0.00078 -0.00033 -0.00005 21 1PZ 0.00862 0.00701 -0.00625 0.01061 -0.00129 22 7 C 1S -0.36461 0.04951 -0.01809 0.00786 0.03022 23 1PX -0.40679 0.12234 -0.01510 0.03471 0.00293 24 1PY -0.37014 0.04355 0.00104 0.00104 0.01784 25 1PZ -0.00771 0.16869 0.00401 0.03417 -0.00726 26 8 H 1S 0.01433 0.00953 0.55608 0.45371 0.65619 27 9 C 1S 0.00441 -0.00513 0.02280 -0.03325 -0.00065 28 1PX 0.02830 0.00163 0.02233 -0.06119 0.01425 29 1PY 0.01527 0.00585 0.00396 0.00904 -0.00407 30 1PZ -0.01456 0.00965 -0.02268 0.00125 0.01427 31 10 C 1S 0.01577 -0.01448 0.00425 -0.01055 0.00192 32 1PX 0.03526 -0.02130 0.00426 -0.02924 0.00811 33 1PY -0.01659 -0.00435 0.00145 -0.00148 0.00075 34 1PZ 0.02249 -0.01524 0.00177 -0.02501 0.00735 35 11 H 1S -0.05933 0.00861 -0.00585 0.01105 0.00138 36 12 H 1S -0.00539 0.00509 0.00384 -0.00131 -0.00124 37 13 H 1S 0.06607 0.03362 0.00797 0.00015 0.00710 38 14 H 1S -0.01232 0.00414 0.55679 0.21845 -0.68327 39 15 O 1S 0.00332 -0.00278 0.00131 0.00245 -0.00176 40 1PX 0.00345 -0.00386 0.00289 0.01238 -0.00633 41 1PY 0.00267 -0.01039 0.00265 -0.02252 0.00801 42 1PZ -0.00799 -0.00314 0.00028 -0.00319 0.00176 43 16 S 1S -0.00487 -0.00277 -0.00014 0.00830 -0.00316 44 1PX 0.01411 -0.01703 0.00437 0.00104 -0.00343 45 1PY -0.00502 0.02984 -0.00174 0.02454 -0.00971 46 1PZ 0.00362 0.00964 -0.00007 -0.01422 0.00491 47 1D 0 -0.00300 0.00408 -0.00139 0.00205 0.00003 48 1D+1 -0.00421 0.00512 -0.00103 -0.00271 0.00179 49 1D-1 0.00157 -0.00165 -0.00048 -0.00740 0.00305 50 1D+2 0.00670 -0.00532 0.00237 0.00499 -0.00342 51 1D-2 -0.00268 0.00631 0.00020 0.00645 -0.00271 52 17 O 1S -0.00885 0.01558 0.00098 0.01735 -0.00690 53 1PX 0.03581 -0.04890 0.00422 0.09841 -0.04192 54 1PY 0.03533 -0.02649 0.00153 0.02020 -0.01028 55 1PZ -0.00394 0.01384 0.00246 0.03951 -0.01508 56 18 H 1S 0.02807 -0.00649 -0.01055 0.01196 -0.00694 57 19 H 1S 0.03682 0.01851 -0.00450 0.00280 -0.00064 16 17 18 19 20 16 1PZ 1.03258 17 5 H 1S 0.00802 0.83620 18 6 C 1S 0.01727 0.04711 1.16741 19 1PX 0.06094 0.08959 -0.05691 0.99668 20 1PY 0.00184 0.01035 0.03480 -0.00483 1.07984 21 1PZ -0.00045 -0.01205 -0.08927 0.01029 0.05341 22 7 C 1S -0.01959 0.00464 -0.02198 -0.00946 0.01262 23 1PX 0.01019 0.00092 0.02336 -0.04804 -0.01227 24 1PY -0.03872 0.00742 -0.02233 -0.00003 -0.00160 25 1PZ 0.02990 -0.00282 0.02761 -0.03839 0.00233 26 8 H 1S -0.12621 0.04401 0.00406 0.00839 -0.00148 27 9 C 1S 0.00086 -0.00123 -0.00040 -0.00402 0.01522 28 1PX -0.04148 -0.00750 -0.00485 -0.00692 0.00482 29 1PY 0.01801 0.00027 -0.00720 0.00766 0.02946 30 1PZ -0.04900 -0.01066 -0.01151 -0.01860 0.04070 31 10 C 1S 0.00120 -0.00200 0.23406 -0.07288 -0.41554 32 1PX -0.02278 0.00411 0.05253 0.15472 -0.14307 33 1PY -0.00206 -0.00370 0.36225 -0.12510 -0.47479 34 1PZ -0.02734 0.00956 -0.26691 0.16562 0.30587 35 11 H 1S -0.00098 0.00171 0.02813 -0.00490 -0.05147 36 12 H 1S 0.00543 0.00817 -0.01830 0.00091 0.03043 37 13 H 1S -0.00397 0.00961 -0.01604 -0.02947 -0.00121 38 14 H 1S -0.37325 -0.00112 -0.00770 -0.01797 0.00161 39 15 O 1S 0.00716 0.00240 -0.00395 0.01550 0.00416 40 1PX 0.02398 0.00733 -0.07060 0.04092 0.01132 41 1PY -0.02237 0.00681 -0.03474 0.03784 -0.01257 42 1PZ -0.00416 0.00548 -0.12866 0.05540 0.00463 43 16 S 1S 0.01101 -0.00147 0.06657 -0.08071 -0.00575 44 1PX 0.01576 0.00340 0.16865 -0.05291 -0.01664 45 1PY 0.02695 -0.00436 0.04301 -0.05152 0.06394 46 1PZ -0.01898 -0.00936 0.36233 -0.29555 -0.04454 47 1D 0 -0.00167 -0.00230 0.02058 -0.03848 -0.00957 48 1D+1 -0.00692 -0.00381 0.10389 -0.07185 -0.01788 49 1D-1 -0.01091 -0.00080 0.03785 -0.03084 0.02347 50 1D+2 0.01384 0.00290 0.03798 0.00055 -0.01311 51 1D-2 0.00913 0.00052 0.03445 -0.01761 0.01379 52 17 O 1S 0.02540 -0.00257 -0.00335 -0.00939 0.00423 53 1PX 0.14520 -0.00588 0.01292 -0.01303 -0.01376 54 1PY 0.03266 -0.00325 -0.02674 0.02136 -0.00420 55 1PZ 0.05401 -0.00475 -0.06557 0.04129 -0.00173 56 18 H 1S 0.00108 -0.00386 0.00436 0.00417 -0.00021 57 19 H 1S -0.00598 0.00449 0.53634 -0.22788 0.67576 21 22 23 24 25 21 1PZ 1.11232 22 7 C 1S 0.00452 1.10140 23 1PX -0.04257 0.07519 0.84624 24 1PY 0.02875 -0.06970 0.04744 0.96815 25 1PZ -0.07215 0.01773 -0.15114 0.11596 0.85149 26 8 H 1S -0.00062 0.05449 0.05313 0.05351 -0.00288 27 9 C 1S 0.00127 0.31108 -0.35286 -0.01380 0.37116 28 1PX -0.03511 0.37014 -0.13375 -0.07908 0.57260 29 1PY -0.01272 0.03982 -0.06672 0.14568 -0.05009 30 1PZ -0.04062 -0.33149 0.46608 -0.03392 -0.03767 31 10 C 1S 0.26878 -0.00211 0.01390 -0.01377 0.00315 32 1PX 0.22731 -0.03484 0.08576 -0.02978 0.05149 33 1PY 0.35911 -0.00682 -0.00749 0.00428 0.01805 34 1PZ 0.04222 -0.02355 0.07302 -0.04687 0.07321 35 11 H 1S 0.04061 -0.02194 -0.00151 -0.00632 -0.02088 36 12 H 1S -0.03358 0.03985 -0.03915 0.00113 0.03598 37 13 H 1S 0.00158 -0.00735 -0.00705 -0.01084 -0.00019 38 14 H 1S 0.00309 -0.01981 -0.01532 -0.01791 -0.00208 39 15 O 1S -0.00198 0.00069 -0.00715 0.00190 -0.00404 40 1PX 0.09939 0.00626 -0.04470 0.02334 -0.04530 41 1PY 0.05674 -0.00620 0.05837 -0.04016 0.07977 42 1PZ 0.17962 0.00512 -0.01174 0.00254 -0.00731 43 16 S 1S -0.15586 0.01887 -0.05162 0.02480 -0.06111 44 1PX -0.28175 0.00944 -0.00736 -0.00921 0.00396 45 1PY -0.10020 -0.02167 -0.04634 0.04033 -0.07311 46 1PZ -0.53985 -0.02672 0.07828 -0.03491 0.06267 47 1D 0 -0.01048 0.00228 -0.00955 0.00710 -0.01041 48 1D+1 -0.16972 -0.00588 0.01561 -0.00368 0.00815 49 1D-1 -0.05421 -0.00080 0.02281 -0.01481 0.03135 50 1D+2 -0.06555 0.00166 -0.01250 0.00118 -0.00625 51 1D-2 -0.06408 -0.00125 -0.02214 0.01445 -0.02688 52 17 O 1S -0.01185 0.01661 -0.11081 0.07121 -0.11890 53 1PX -0.03551 0.13770 -0.34304 0.22223 -0.39922 54 1PY 0.04825 -0.04764 0.10590 -0.01292 0.10100 55 1PZ 0.04196 0.06746 -0.22957 0.15138 -0.23167 56 18 H 1S 0.00289 0.56114 0.22343 -0.66424 -0.39542 57 19 H 1S 0.41176 0.01238 -0.01499 0.01159 -0.01372 26 27 28 29 30 26 8 H 1S 0.83970 27 9 C 1S -0.00732 1.11093 28 1PX -0.01093 -0.03287 1.02646 29 1PY -0.00283 -0.05897 0.01149 1.08508 30 1PZ 0.00768 0.04129 -0.01068 -0.02619 0.95813 31 10 C 1S -0.00355 0.25606 -0.05949 0.37299 0.31826 32 1PX -0.00647 0.13879 0.32408 0.09043 0.52513 33 1PY 0.00166 -0.39602 0.20968 -0.44548 -0.28653 34 1PZ -0.00355 -0.22934 0.38469 -0.38106 0.29654 35 11 H 1S 0.01153 0.56669 -0.39714 -0.67211 0.15170 36 12 H 1S 0.00091 -0.01953 -0.02266 -0.01331 -0.04556 37 13 H 1S -0.00175 -0.00155 0.00167 -0.00071 0.00434 38 14 H 1S 0.00464 0.00409 0.00614 0.00178 -0.00196 39 15 O 1S -0.00045 0.00086 0.00635 -0.00059 0.00660 40 1PX -0.00015 0.00052 0.01279 -0.00187 0.01636 41 1PY -0.00013 0.01124 -0.02437 0.01665 -0.03807 42 1PZ 0.00207 0.01003 -0.04512 0.02516 -0.06258 43 16 S 1S 0.00122 0.00256 -0.01458 0.00361 -0.03286 44 1PX -0.00213 0.00393 0.03066 -0.01140 0.02123 45 1PY -0.00041 -0.02438 0.05693 -0.03754 0.10226 46 1PZ -0.00264 -0.02726 0.10314 -0.05795 0.15263 47 1D 0 0.00063 0.00098 -0.00860 0.00435 -0.01238 48 1D+1 0.00013 -0.00962 0.01532 -0.01170 0.02383 49 1D-1 -0.00021 0.00425 0.01021 -0.00035 0.00839 50 1D+2 -0.00120 0.00016 0.01283 -0.00671 0.01323 51 1D-2 -0.00003 -0.00570 0.02036 -0.00923 0.02960 52 17 O 1S 0.00086 -0.00990 0.01941 -0.00551 0.01509 53 1PX -0.00256 -0.00112 0.06959 -0.02958 0.05652 54 1PY -0.00376 -0.01679 0.05219 -0.02080 0.10526 55 1PZ -0.00002 0.00798 -0.10461 0.05958 -0.15435 56 18 H 1S 0.00189 -0.01377 -0.01601 -0.00259 0.00824 57 19 H 1S -0.00221 0.03880 -0.02906 0.05172 0.00662 31 32 33 34 35 31 10 C 1S 1.14667 32 1PX -0.00615 1.01450 33 1PY 0.01411 0.02075 0.93664 34 1PZ 0.10019 -0.04141 0.01782 0.98651 35 11 H 1S -0.01467 -0.01523 0.00861 0.00161 0.83014 36 12 H 1S 0.58589 -0.60950 -0.03515 0.49588 -0.00782 37 13 H 1S 0.00178 0.00023 0.00094 -0.00370 -0.00110 38 14 H 1S -0.00069 0.00093 -0.00169 0.00141 -0.00416 39 15 O 1S -0.00759 -0.00138 -0.00689 -0.00108 -0.00056 40 1PX -0.01540 0.01352 -0.02145 0.02276 -0.00346 41 1PY -0.01368 -0.07769 -0.00472 -0.08074 -0.00574 42 1PZ 0.00316 0.00497 0.01122 -0.00767 -0.00045 43 16 S 1S 0.02527 0.06005 0.02450 0.04899 0.00887 44 1PX -0.01509 -0.02616 -0.01852 -0.01377 0.00154 45 1PY 0.01929 0.13292 0.00014 0.14035 0.00244 46 1PZ -0.01082 -0.01553 -0.01649 0.01186 0.00399 47 1D 0 0.00807 -0.00330 0.01468 -0.02100 -0.00015 48 1D+1 0.00193 0.00138 0.00175 0.00485 0.00149 49 1D-1 -0.01318 -0.03476 -0.01792 -0.01985 -0.00465 50 1D+2 -0.00771 -0.02762 -0.01041 -0.01915 -0.00113 51 1D-2 -0.00181 0.01965 -0.01277 0.02937 -0.00206 52 17 O 1S 0.00910 0.07305 0.00001 0.07319 0.01335 53 1PX 0.02227 0.08487 0.01503 0.08225 0.01502 54 1PY -0.02578 -0.03291 -0.01250 -0.01475 -0.00249 55 1PZ 0.02394 0.22896 0.02557 0.22746 0.03451 56 18 H 1S 0.05228 0.04485 -0.06080 -0.01793 -0.01258 57 19 H 1S -0.00072 0.00445 0.01625 0.01199 -0.00538 36 37 38 39 40 36 12 H 1S 0.85196 37 13 H 1S -0.00266 0.83667 38 14 H 1S -0.00028 0.00558 0.84180 39 15 O 1S 0.00250 -0.00072 -0.00011 1.85025 40 1PX -0.00577 -0.00329 -0.00060 -0.25394 1.47305 41 1PY 0.00292 -0.00272 -0.00109 -0.09877 -0.07353 42 1PZ -0.00288 -0.00328 -0.00128 0.11845 0.12281 43 16 S 1S 0.00154 0.00109 -0.00030 0.10448 0.23260 44 1PX 0.01516 0.00073 -0.00008 -0.34998 -0.40152 45 1PY -0.01202 0.00266 0.00090 -0.13755 -0.40436 46 1PZ 0.02411 0.00598 0.00073 0.14765 0.39485 47 1D 0 -0.00484 0.00083 0.00027 -0.02603 0.00975 48 1D+1 0.00522 0.00197 0.00001 -0.05429 -0.23332 49 1D-1 0.00617 0.00051 0.00031 -0.01857 -0.09986 50 1D+2 0.00625 -0.00089 -0.00020 0.05270 0.06105 51 1D-2 0.00123 -0.00004 -0.00025 0.04104 0.17192 52 17 O 1S -0.00302 0.00077 0.00039 -0.00105 -0.05233 53 1PX -0.00573 0.00190 0.00422 0.05956 0.10686 54 1PY 0.00287 0.00127 0.00322 0.02449 -0.07744 55 1PZ -0.00798 0.00017 0.00005 -0.03258 -0.10300 56 18 H 1S -0.01519 0.01014 0.01821 -0.00073 -0.01112 57 19 H 1S -0.00930 0.01275 0.00678 0.00061 0.00303 41 42 43 44 45 41 1PY 1.65587 42 1PZ 0.01966 1.70081 43 16 S 1S 0.02847 -0.04413 1.84729 44 1PX -0.38371 0.40346 0.08945 0.69955 45 1PY 0.35924 0.21160 0.23681 0.03054 0.85347 46 1PZ 0.18806 0.21979 -0.23926 0.00631 -0.03888 47 1D 0 -0.06818 0.18753 0.03813 0.06252 0.09026 48 1D+1 -0.14192 -0.23375 0.00758 0.09845 0.05574 49 1D-1 0.08138 -0.07244 -0.02302 0.01790 0.02676 50 1D+2 0.19952 -0.19568 -0.07319 -0.11787 -0.01138 51 1D-2 -0.27321 -0.12732 0.00479 -0.07082 -0.01147 52 17 O 1S 0.09559 -0.00111 0.02519 0.09970 -0.21251 53 1PX -0.01207 -0.07808 -0.12596 0.09867 0.26766 54 1PY 0.22380 0.00349 0.12954 0.36928 -0.58913 55 1PZ 0.00620 -0.06111 0.01153 0.00478 -0.03026 56 18 H 1S 0.01544 -0.00145 0.00403 0.01563 -0.03391 57 19 H 1S -0.00732 0.00122 0.00064 -0.01442 0.00318 46 47 48 49 50 46 1PZ 0.98946 47 1D 0 0.02256 0.03887 48 1D+1 0.01256 -0.00786 0.11032 49 1D-1 -0.00017 -0.00821 0.02157 0.02137 50 1D+2 0.08848 -0.03261 -0.00520 0.01683 0.07866 51 1D-2 0.04926 0.01218 0.02387 -0.01779 0.00064 52 17 O 1S 0.03018 -0.02170 -0.00043 0.01949 -0.00728 53 1PX 0.02607 0.00740 -0.04153 -0.00796 0.15407 54 1PY -0.04558 -0.11339 -0.06493 0.02982 0.05330 55 1PZ 0.29993 -0.05566 0.08977 -0.07343 -0.04635 56 18 H 1S 0.01115 -0.00585 0.00055 0.00200 0.00001 57 19 H 1S -0.00569 0.00360 -0.01406 0.01598 -0.01560 51 52 53 54 55 51 1D-2 0.10727 52 17 O 1S -0.04250 1.92943 53 1PX 0.06493 -0.03432 1.60104 54 1PY -0.23027 -0.11426 0.21155 1.50338 55 1PZ -0.05269 -0.07214 -0.17941 0.06936 1.73172 56 18 H 1S -0.01171 0.00345 -0.00623 0.00398 0.01459 57 19 H 1S -0.00499 0.00794 -0.00739 0.04828 0.01502 56 57 56 18 H 1S 0.86848 57 19 H 1S 0.00897 0.85729 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12419 2 1PX 0.00000 1.14669 3 1PY 0.00000 0.00000 1.06262 4 1PZ 0.00000 0.00000 0.00000 1.08385 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12408 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.91873 7 1PY 0.00000 0.92838 8 1PZ 0.00000 0.00000 0.92033 9 3 C 1S 0.00000 0.00000 0.00000 1.10039 10 1PX 0.00000 0.00000 0.00000 0.00000 0.95651 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98295 12 1PZ 0.00000 0.97930 13 4 C 1S 0.00000 0.00000 1.12375 14 1PX 0.00000 0.00000 0.00000 1.02643 15 1PY 0.00000 0.00000 0.00000 0.00000 1.14672 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.03258 17 5 H 1S 0.00000 0.83620 18 6 C 1S 0.00000 0.00000 1.16741 19 1PX 0.00000 0.00000 0.00000 0.99668 20 1PY 0.00000 0.00000 0.00000 0.00000 1.07984 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.11232 22 7 C 1S 0.00000 1.10140 23 1PX 0.00000 0.00000 0.84624 24 1PY 0.00000 0.00000 0.00000 0.96815 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.85149 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.83970 27 9 C 1S 0.00000 1.11093 28 1PX 0.00000 0.00000 1.02646 29 1PY 0.00000 0.00000 0.00000 1.08508 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.95813 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 C 1S 1.14667 32 1PX 0.00000 1.01450 33 1PY 0.00000 0.00000 0.93664 34 1PZ 0.00000 0.00000 0.00000 0.98651 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.83014 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85196 37 13 H 1S 0.00000 0.83667 38 14 H 1S 0.00000 0.00000 0.84180 39 15 O 1S 0.00000 0.00000 0.00000 1.85025 40 1PX 0.00000 0.00000 0.00000 0.00000 1.47305 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.65587 42 1PZ 0.00000 1.70081 43 16 S 1S 0.00000 0.00000 1.84729 44 1PX 0.00000 0.00000 0.00000 0.69955 45 1PY 0.00000 0.00000 0.00000 0.00000 0.85347 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.98946 47 1D 0 0.00000 0.03887 48 1D+1 0.00000 0.00000 0.11032 49 1D-1 0.00000 0.00000 0.00000 0.02137 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.07866 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.10727 52 17 O 1S 0.00000 1.92943 53 1PX 0.00000 0.00000 1.60104 54 1PY 0.00000 0.00000 0.00000 1.50338 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.73172 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86848 57 19 H 1S 0.00000 0.85729 Gross orbital populations: 1 1 1 C 1S 1.12419 2 1PX 1.14669 3 1PY 1.06262 4 1PZ 1.08385 5 2 C 1S 1.12408 6 1PX 0.91873 7 1PY 0.92838 8 1PZ 0.92033 9 3 C 1S 1.10039 10 1PX 0.95651 11 1PY 0.98295 12 1PZ 0.97930 13 4 C 1S 1.12375 14 1PX 1.02643 15 1PY 1.14672 16 1PZ 1.03258 17 5 H 1S 0.83620 18 6 C 1S 1.16741 19 1PX 0.99668 20 1PY 1.07984 21 1PZ 1.11232 22 7 C 1S 1.10140 23 1PX 0.84624 24 1PY 0.96815 25 1PZ 0.85149 26 8 H 1S 0.83970 27 9 C 1S 1.11093 28 1PX 1.02646 29 1PY 1.08508 30 1PZ 0.95813 31 10 C 1S 1.14667 32 1PX 1.01450 33 1PY 0.93664 34 1PZ 0.98651 35 11 H 1S 0.83014 36 12 H 1S 0.85196 37 13 H 1S 0.83667 38 14 H 1S 0.84180 39 15 O 1S 1.85025 40 1PX 1.47305 41 1PY 1.65587 42 1PZ 1.70081 43 16 S 1S 1.84729 44 1PX 0.69955 45 1PY 0.85347 46 1PZ 0.98946 47 1D 0 0.03887 48 1D+1 0.11032 49 1D-1 0.02137 50 1D+2 0.07866 51 1D-2 0.10727 52 17 O 1S 1.92943 53 1PX 1.60104 54 1PY 1.50338 55 1PZ 1.73172 56 18 H 1S 0.86848 57 19 H 1S 0.85729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.417345 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.891520 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.019155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.329475 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.836200 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.356254 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.767269 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839702 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.180615 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.084313 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.830144 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851958 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836668 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841796 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.679976 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.746274 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.765568 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868477 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.857290 Mulliken charges: 1 1 C -0.417345 2 C 0.108480 3 C -0.019155 4 C -0.329475 5 H 0.163800 6 C -0.356254 7 C 0.232731 8 H 0.160298 9 C -0.180615 10 C -0.084313 11 H 0.169856 12 H 0.148042 13 H 0.163332 14 H 0.158204 15 O -0.679976 16 S 1.253726 17 O -0.765568 18 H 0.131523 19 H 0.142710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090213 2 C 0.108480 3 C -0.019155 4 C -0.010972 6 C -0.213544 7 C 0.364254 9 C -0.010759 10 C 0.063728 15 O -0.679976 16 S 1.253726 17 O -0.765568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2070 Y= 1.7025 Z= -0.5894 Tot= 3.6784 N-N= 3.525299988463D+02 E-N=-6.338170908160D+02 KE=-3.436497707259D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186472 -0.941649 2 O -1.114750 -1.096546 3 O -1.023793 -1.026180 4 O -0.986761 -0.982835 5 O -0.923754 -0.816306 6 O -0.902094 -0.898509 7 O -0.839854 -0.850301 8 O -0.784701 -0.767957 9 O -0.751079 -0.684235 10 O -0.708910 -0.712386 11 O -0.635732 -0.628916 12 O -0.617557 -0.589541 13 O -0.598096 -0.597964 14 O -0.579609 -0.497531 15 O -0.553006 -0.470463 16 O -0.537582 -0.500026 17 O -0.519335 -0.513546 18 O -0.509693 -0.512134 19 O -0.498076 -0.465366 20 O -0.481581 -0.408316 21 O -0.475539 -0.425903 22 O -0.447171 -0.423599 23 O -0.433115 -0.394438 24 O -0.415555 -0.407023 25 O -0.393047 -0.335668 26 O -0.381081 -0.300500 27 O -0.359484 -0.311953 28 O -0.337594 -0.322564 29 O -0.308100 -0.300135 30 V -0.038647 -0.263680 31 V -0.005135 -0.277469 32 V 0.019686 -0.203589 33 V 0.026873 -0.176533 34 V 0.045285 -0.192892 35 V 0.069299 -0.177449 36 V 0.089855 -0.175143 37 V 0.113737 -0.234662 38 V 0.129505 -0.217846 39 V 0.141371 -0.244027 40 V 0.157194 -0.209345 41 V 0.167423 -0.208056 42 V 0.186301 -0.219435 43 V 0.194412 -0.207427 44 V 0.200927 -0.184707 45 V 0.205112 -0.217134 46 V 0.206069 -0.234471 47 V 0.209867 -0.107132 48 V 0.214916 -0.236866 49 V 0.217376 -0.239776 50 V 0.219345 -0.148622 51 V 0.221000 -0.231907 52 V 0.225475 -0.226227 53 V 0.231093 -0.248884 54 V 0.232028 -0.228939 55 V 0.233488 -0.162019 56 V 0.241995 -0.108197 57 V 0.282196 -0.018454 Total kinetic energy from orbitals=-3.436497707259D+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 0.013759568 0.001339941 -0.005324888 2 6 0.017134500 0.011798081 0.074054304 3 6 -0.021285814 0.009313989 -0.019263537 4 6 0.004886614 0.000083385 -0.002657360 5 1 0.000022351 0.000061868 -0.010282754 6 6 -0.039971946 0.004035704 -0.090167919 7 6 -0.101744665 -0.028786741 0.054447557 8 1 -0.000288447 0.000340692 -0.000546953 9 6 0.129132545 0.145036785 -0.052578867 10 6 0.007548010 -0.061774627 0.049482160 11 1 0.002650985 -0.000724843 -0.007005719 12 1 -0.007444910 0.003434479 -0.009142197 13 1 0.000382246 -0.000345387 0.003581711 14 1 0.000073165 -0.000692181 0.001042613 15 8 0.063207825 0.022001220 0.040121097 16 16 -0.034762678 -0.065106649 -0.095527905 17 8 -0.022814581 -0.036454086 0.058333790 18 1 -0.006650262 -0.020413593 0.010474800 19 1 -0.003834503 0.016851961 0.000960069 ------------------------------------------------------------------- Cartesian Forces: Max 0.145036785 RMS 0.042894684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.149583303 RMS 0.023002262 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00695 0.01101 0.01386 0.01444 0.02087 Eigenvalues --- 0.02535 0.02817 0.02835 0.02835 0.02835 Eigenvalues --- 0.02835 0.04223 0.04403 0.05632 0.06597 Eigenvalues --- 0.06862 0.09192 0.10421 0.11771 0.13206 Eigenvalues --- 0.14031 0.15426 0.15922 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17026 0.18977 0.19837 Eigenvalues --- 0.20570 0.20681 0.21748 0.24867 0.28248 Eigenvalues --- 0.29819 0.31577 0.33888 0.34965 0.34965 Eigenvalues --- 0.35162 0.35999 0.36000 0.36055 0.36055 Eigenvalues --- 0.37230 0.37230 0.56407 0.56408 0.57133 Eigenvalues --- 1.19733 RFO step: Lambda=-1.26280870D-01 EMin= 6.95144179D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.04679981 RMS(Int)= 0.00263722 Iteration 2 RMS(Cart)= 0.00198470 RMS(Int)= 0.00105122 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00105121 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53903 -0.01141 0.00000 -0.01032 -0.01032 2.52871 R2 2.04082 -0.00011 0.00000 -0.00014 -0.00014 2.04068 R3 2.03996 -0.00035 0.00000 -0.00044 -0.00044 2.03951 R4 2.81088 -0.00277 0.00000 -0.00258 -0.00264 2.80824 R5 3.09463 -0.05358 0.00000 -0.10342 -0.10313 2.99150 R6 2.53902 -0.00377 0.00000 -0.00341 -0.00341 2.53561 R7 2.78428 0.01176 0.00000 0.02222 0.02173 2.80601 R8 2.04082 0.00040 0.00000 0.00052 0.00052 2.04134 R9 2.03996 0.00069 0.00000 0.00089 0.00089 2.04084 R10 2.82877 -0.00775 0.00000 -0.02013 -0.02034 2.80843 R11 3.59873 -0.00122 0.00000 0.01195 0.01224 3.61097 R12 2.02201 0.01668 0.00000 0.02088 0.02088 2.04289 R13 2.49082 0.14958 0.00000 0.13296 0.13250 2.62331 R14 3.28812 -0.00056 0.00000 -0.01958 -0.01934 3.26879 R15 2.02201 0.01976 0.00000 0.02473 0.02473 2.04674 R16 2.75558 -0.05668 0.00000 -0.07054 -0.07142 2.68416 R17 2.05732 0.00266 0.00000 0.00349 0.00349 2.06081 R18 2.05733 -0.00500 0.00000 -0.00656 -0.00656 2.05077 R19 2.65339 0.07044 0.00000 0.03321 0.03321 2.68660 R20 3.30702 -0.02929 0.00000 -0.04871 -0.04780 3.25922 A1 2.15865 0.00026 0.00000 0.00058 0.00051 2.15917 A2 2.15341 -0.00049 0.00000 -0.00108 -0.00114 2.15227 A3 1.97112 0.00023 0.00000 0.00050 0.00044 1.97156 A4 2.14232 -0.00677 0.00000 0.00292 0.00214 2.14446 A5 2.08495 0.00048 0.00000 0.00413 0.00429 2.08924 A6 1.92597 0.01163 0.00000 0.01343 0.01322 1.93919 A7 2.14232 0.00503 0.00000 0.00652 0.00676 2.14908 A8 2.01252 -0.00211 0.00000 -0.00152 -0.00192 2.01060 A9 2.12484 -0.00303 0.00000 -0.00504 -0.00492 2.11992 A10 2.15867 -0.00021 0.00000 -0.00045 -0.00045 2.15822 A11 2.15343 0.00001 0.00000 0.00003 0.00003 2.15346 A12 1.97108 0.00019 0.00000 0.00042 0.00042 1.97150 A13 1.81279 0.03294 0.00000 0.05251 0.05231 1.86511 A14 1.95420 -0.02534 0.00000 -0.05229 -0.05113 1.90307 A15 1.92270 -0.00761 0.00000 -0.00936 -0.00991 1.91278 A16 1.92550 -0.01615 0.00000 -0.03258 -0.03290 1.89260 A17 1.92241 -0.00441 0.00000 0.00786 0.00757 1.92999 A18 1.92362 0.02047 0.00000 0.03405 0.03413 1.95775 A19 2.16960 -0.02139 0.00000 -0.03298 -0.03373 2.13587 A20 1.61379 0.00661 0.00000 0.01586 0.01553 1.62932 A21 2.04537 -0.00073 0.00000 -0.01031 -0.01023 2.03514 A22 1.39091 0.01691 0.00000 0.05844 0.06081 1.45172 A23 2.04104 0.02007 0.00000 0.03489 0.03489 2.07593 A24 1.94232 -0.02084 0.00000 -0.04938 -0.05011 1.89222 A25 2.08237 -0.01580 0.00000 -0.00817 -0.00827 2.07410 A26 2.14827 0.00725 0.00000 0.00478 0.00491 2.15317 A27 2.04754 0.00814 0.00000 0.00271 0.00268 2.05022 A28 1.96805 0.01382 0.00000 0.01594 0.01550 1.98355 A29 2.09450 0.00496 0.00000 0.01054 0.00992 2.10442 A30 2.04753 -0.01066 0.00000 -0.00139 -0.00156 2.04597 A31 1.67604 0.03688 0.00000 0.08757 0.08526 1.76130 A32 1.38248 0.04720 0.00000 0.09683 0.09781 1.48028 A33 1.70192 0.02257 0.00000 0.05413 0.04849 1.75041 A34 2.38696 -0.05233 0.00000 -0.11338 -0.11270 2.27426 D1 0.00034 -0.00144 0.00000 -0.01229 -0.01230 -0.01196 D2 -2.56427 -0.01602 0.00000 -0.05818 -0.05817 -2.62244 D3 -3.14156 0.00424 0.00000 0.01062 0.01061 -3.13094 D4 0.57702 -0.01035 0.00000 -0.03526 -0.03526 0.54176 D5 0.01285 0.00335 0.00000 -0.00363 -0.00313 0.00972 D6 -3.04008 0.00491 0.00000 -0.00283 -0.00196 -3.04204 D7 2.62322 0.01415 0.00000 0.03624 0.03701 2.66024 D8 -0.42970 0.01571 0.00000 0.03703 0.03818 -0.39152 D9 -2.62928 0.00429 0.00000 0.01824 0.01831 -2.61096 D10 1.57640 0.01664 0.00000 0.05210 0.05355 1.62995 D11 -0.57083 0.01355 0.00000 0.05167 0.05171 -0.51912 D12 1.02366 -0.00342 0.00000 -0.01958 -0.01952 1.00414 D13 -1.05386 0.00893 0.00000 0.01428 0.01572 -1.03814 D14 3.08210 0.00584 0.00000 0.01386 0.01388 3.09598 D15 0.00038 0.00125 0.00000 0.00218 0.00239 0.00277 D16 -3.14152 0.00168 0.00000 0.00389 0.00410 -3.13741 D17 3.04770 -0.00033 0.00000 0.00156 0.00135 3.04905 D18 -0.09419 0.00010 0.00000 0.00327 0.00306 -0.09113 D19 -0.21252 -0.00835 0.00000 -0.03583 -0.03560 -0.24813 D20 1.16970 0.01856 0.00000 0.04884 0.04902 1.21872 D21 -3.09750 -0.00197 0.00000 -0.00220 -0.00282 -3.10033 D22 3.01676 -0.00726 0.00000 -0.03569 -0.03511 2.98165 D23 -1.88420 0.01965 0.00000 0.04898 0.04952 -1.83468 D24 0.13178 -0.00088 0.00000 -0.00205 -0.00232 0.12946 D25 -1.06030 0.00434 0.00000 0.02207 0.02239 -1.03791 D26 2.69599 -0.00480 0.00000 -0.01697 -0.01660 2.67940 D27 1.03676 -0.01476 0.00000 -0.02582 -0.02549 1.01127 D28 -1.49014 -0.02391 0.00000 -0.06486 -0.06447 -1.55461 D29 -3.11894 -0.00269 0.00000 0.00057 0.00029 -3.11865 D30 0.63735 -0.01184 0.00000 -0.03847 -0.03870 0.59866 D31 2.80367 0.02169 0.00000 0.05096 0.05362 2.85730 D32 1.11892 0.00127 0.00000 0.00322 0.00163 1.12055 D33 0.79397 0.00623 0.00000 0.03768 0.03859 0.83256 D34 -0.89078 -0.01419 0.00000 -0.01006 -0.01340 -0.90419 D35 -1.33281 0.00887 0.00000 0.02679 0.02890 -1.30390 D36 -3.01756 -0.01154 0.00000 -0.02095 -0.02309 -3.04065 D37 0.21303 0.00984 0.00000 0.03995 0.03942 0.25244 D38 -3.03893 0.00571 0.00000 0.03271 0.03225 -3.00668 D39 -1.28650 -0.01504 0.00000 -0.02796 -0.02574 -1.31224 D40 1.74473 -0.01917 0.00000 -0.03520 -0.03291 1.71182 D41 3.09859 0.00070 0.00000 0.00036 -0.00042 3.09817 D42 -0.15337 -0.00343 0.00000 -0.00687 -0.00758 -0.16095 D43 -0.88729 -0.00680 0.00000 -0.03056 -0.03079 -0.91808 D44 1.28467 -0.03109 0.00000 -0.07144 -0.06956 1.21511 D45 -2.99052 -0.00332 0.00000 -0.01290 -0.01311 -3.00363 D46 0.49603 -0.02604 0.00000 -0.06155 -0.06059 0.43544 D47 3.04071 -0.01155 0.00000 -0.01934 -0.01891 3.02180 D48 -2.54152 -0.02221 0.00000 -0.05491 -0.05404 -2.59556 D49 0.00316 -0.00772 0.00000 -0.01270 -0.01236 -0.00920 D50 -0.20112 0.00887 0.00000 0.03225 0.03327 -0.16785 D51 -1.85474 -0.03035 0.00000 -0.05900 -0.06160 -1.91634 Item Value Threshold Converged? Maximum Force 0.149583 0.000450 NO RMS Force 0.023002 0.000300 NO Maximum Displacement 0.175082 0.001800 NO RMS Displacement 0.046868 0.001200 NO Predicted change in Energy=-6.347097D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.539654 0.801588 0.006888 2 6 0 -2.422197 0.065458 0.010083 3 6 0 -2.435345 -1.420537 0.013073 4 6 0 -3.565334 -2.143996 0.001895 5 1 0 -4.534273 0.381173 -0.004522 6 6 0 -1.115968 0.625409 0.707376 7 6 0 -1.104278 -2.064267 0.149943 8 1 0 -4.554244 -1.709546 -0.012630 9 6 0 0.081610 -1.363225 -0.021232 10 6 0 0.043163 0.056633 -0.028540 11 1 0 1.062090 -1.840018 -0.045519 12 1 0 0.994196 0.578951 -0.049020 13 1 0 -3.538551 1.880787 -0.004902 14 1 0 -3.579666 -3.223853 0.007786 15 8 0 0.307564 0.245393 2.835865 16 16 0 -1.054052 -0.002827 2.510931 17 8 0 -0.920138 -1.566825 1.796376 18 1 0 -1.083035 -3.146585 0.115090 19 1 0 -1.109269 1.704964 0.650965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338135 0.000000 3 C 2.481406 1.486056 0.000000 4 C 2.945701 2.487673 1.341788 0.000000 5 H 1.079883 2.135592 2.766219 2.704693 0.000000 6 C 2.529027 1.583034 2.531542 3.763868 3.500180 7 C 3.763595 2.508426 1.484877 2.466793 4.215318 8 H 2.708425 2.774307 2.138673 1.080232 2.090830 9 C 4.219094 2.882910 2.517841 3.729657 4.934530 10 C 3.659616 2.465678 2.885613 4.226694 4.588990 11 H 5.306305 3.971673 3.522988 4.637639 6.021183 12 H 4.539657 3.455273 3.970335 5.310965 5.532185 13 H 1.079263 2.131170 3.480822 4.024878 1.800084 14 H 4.025641 3.487021 2.135755 1.079968 3.729295 15 O 4.807655 3.933067 4.273994 5.360961 5.615124 16 S 3.618775 2.851442 3.187030 4.145648 4.311252 17 O 3.958979 2.848047 2.344658 3.248130 4.483291 18 H 4.651317 3.481609 2.195083 2.679515 4.936641 19 H 2.671646 2.196017 3.454582 4.611729 3.729978 6 7 8 9 10 6 C 0.000000 7 C 2.746857 0.000000 8 H 4.218076 3.471962 0.000000 9 C 2.433049 1.388198 4.648780 0.000000 10 C 1.486157 2.417994 4.925017 1.420397 0.000000 11 H 3.374776 2.186697 5.617945 1.090532 2.153087 12 H 2.242116 3.380796 6.001977 2.146074 1.085219 13 H 2.819969 4.638223 3.731243 4.861013 4.019549 14 H 4.623425 2.737224 1.800929 4.107034 4.887515 15 O 2.588691 3.813398 5.964301 3.286596 2.882769 16 S 1.910844 3.134696 4.640322 3.090673 2.767007 17 O 2.455638 1.729768 4.061970 2.085342 2.625620 18 H 3.818354 1.083087 3.759080 2.134328 3.398464 19 H 1.081049 3.802387 4.895619 3.359141 2.122928 11 12 13 14 15 11 H 0.000000 12 H 2.419924 0.000000 13 H 5.917088 4.716197 0.000000 14 H 4.843938 5.948510 5.104821 0.000000 15 O 3.636017 2.984173 5.053422 5.928260 0.000000 16 S 3.793252 3.329735 4.006263 4.797861 1.421687 17 O 2.719639 3.416799 4.688999 3.608031 2.423205 18 H 2.516838 4.268658 5.596286 2.500130 4.565293 19 H 4.215066 2.486453 2.522397 5.550656 2.985223 16 17 18 19 16 S 0.000000 17 O 1.724706 0.000000 18 H 3.952734 2.312769 0.000000 19 H 2.525682 3.471648 4.881125 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 1.835339 1.947929 0.401229 2 6 0 1.165471 0.800565 0.560722 3 6 0 1.573779 -0.469433 -0.094071 4 6 0 2.650648 -0.572090 -0.887929 5 1 0 2.725880 2.043127 -0.202113 6 6 0 -0.396271 0.833176 0.817421 7 6 0 0.637062 -1.606406 0.092240 8 1 0 3.308532 0.254261 -1.114278 9 6 0 -0.372844 -1.589136 1.044545 10 6 0 -0.720899 -0.353110 1.651690 11 1 0 -0.990611 -2.456561 1.279490 12 1 0 -1.586844 -0.347697 2.305762 13 1 0 1.550852 2.872030 0.880722 14 1 0 2.948939 -1.491957 -1.368760 15 8 0 -2.614273 0.320623 -0.415088 16 16 0 -1.306365 0.663757 -0.854211 17 8 0 -0.580813 -0.899823 -0.912557 18 1 0 0.931736 -2.553815 -0.342113 19 1 0 -0.659680 1.745132 1.334739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6253898 0.9902048 0.8716191 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 351.8543287905 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\pm6_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999647 0.022334 0.003162 0.014020 Ang= 3.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.710246945506E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0021 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 0.004543054 0.004150283 -0.007406696 2 6 0.014615066 0.003909989 0.062348222 3 6 -0.010982986 0.003853284 -0.018032077 4 6 0.003966442 -0.000374059 -0.002478046 5 1 -0.000311143 0.000206035 -0.008895454 6 6 -0.029385295 0.003838477 -0.064570847 7 6 -0.034357070 0.007808129 0.064682441 8 1 -0.000415413 0.000323517 -0.000581430 9 6 0.055761848 0.087579100 -0.045250798 10 6 0.010746932 -0.056179526 0.043828995 11 1 -0.002960325 -0.003656925 -0.006773011 12 1 -0.005097559 0.006283619 -0.008208398 13 1 -0.000163762 0.000303246 0.003766140 14 1 -0.000010442 -0.000721979 0.000878475 15 8 0.036298816 0.017406126 0.028487176 16 16 -0.014680231 -0.051568824 -0.077771557 17 8 -0.024821377 -0.027599976 0.023354555 18 1 -0.001286946 -0.007849242 0.008255876 19 1 -0.001459609 0.012288726 0.004366435 ------------------------------------------------------------------- Cartesian Forces: Max 0.087579100 RMS 0.028734336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066547358 RMS 0.014117349 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.48D-02 DEPred=-6.35D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 5.0454D-01 1.1454D+00 Trust test= 1.02D+00 RLast= 3.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.581 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.94492. Iteration 1 RMS(Cart)= 0.08690922 RMS(Int)= 0.01072309 Iteration 2 RMS(Cart)= 0.00936564 RMS(Int)= 0.00615639 Iteration 3 RMS(Cart)= 0.00004910 RMS(Int)= 0.00615615 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00615615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52871 -0.00080 -0.02006 0.00000 -0.02006 2.50865 R2 2.04068 0.00030 -0.00027 0.00000 -0.00027 2.04042 R3 2.03951 0.00026 -0.00087 0.00000 -0.00087 2.03865 R4 2.80824 -0.00445 -0.00513 0.00000 -0.00591 2.80232 R5 2.99150 -0.03862 -0.20058 0.00000 -0.19838 2.79312 R6 2.53561 -0.00255 -0.00663 0.00000 -0.00663 2.52898 R7 2.80601 0.00453 0.04227 0.00000 0.03891 2.84492 R8 2.04134 0.00052 0.00101 0.00000 0.00101 2.04235 R9 2.04084 0.00073 0.00172 0.00000 0.00172 2.04257 R10 2.80843 -0.00353 -0.03957 0.00000 -0.04050 2.76793 R11 3.61097 -0.00947 0.02380 0.00000 0.02757 3.63854 R12 2.04289 0.01203 0.04061 0.00000 0.04061 2.08349 R13 2.62331 0.06655 0.25770 0.00000 0.25472 2.87803 R14 3.26879 -0.01940 -0.03761 0.00000 -0.03810 3.23069 R15 2.04674 0.00755 0.04810 0.00000 0.04810 2.09484 R16 2.68416 -0.04352 -0.13890 0.00000 -0.14405 2.54011 R17 2.06081 -0.00091 0.00678 0.00000 0.00678 2.06759 R18 2.05077 -0.00129 -0.01276 0.00000 -0.01276 2.03801 R19 2.68660 0.04432 0.06459 0.00000 0.06459 2.75119 R20 3.25922 -0.02437 -0.09296 0.00000 -0.08738 3.17184 A1 2.15917 0.00023 0.00100 0.00000 0.00062 2.15978 A2 2.15227 0.00003 -0.00222 0.00000 -0.00260 2.14967 A3 1.97156 -0.00033 0.00085 0.00000 0.00047 1.97203 A4 2.14446 -0.00326 0.00415 0.00000 0.00007 2.14453 A5 2.08924 0.00408 0.00833 0.00000 0.00826 2.09750 A6 1.93919 0.00365 0.02572 0.00000 0.02507 1.96426 A7 2.14908 0.00443 0.01315 0.00000 0.01501 2.16409 A8 2.01060 -0.00201 -0.00373 0.00000 -0.00704 2.00356 A9 2.11992 -0.00250 -0.00956 0.00000 -0.00827 2.11165 A10 2.15822 -0.00017 -0.00087 0.00000 -0.00088 2.15735 A11 2.15346 0.00007 0.00006 0.00000 0.00006 2.15352 A12 1.97150 0.00009 0.00082 0.00000 0.00081 1.97231 A13 1.86511 0.02110 0.10175 0.00000 0.10013 1.96523 A14 1.90307 -0.01684 -0.09945 0.00000 -0.09216 1.81091 A15 1.91278 -0.00446 -0.01928 0.00000 -0.02226 1.89052 A16 1.89260 -0.01261 -0.06399 0.00000 -0.06399 1.82861 A17 1.92999 -0.00012 0.01472 0.00000 0.01261 1.94260 A18 1.95775 0.01306 0.06638 0.00000 0.06594 2.02369 A19 2.13587 -0.01044 -0.06560 0.00000 -0.06836 2.06751 A20 1.62932 0.00529 0.03021 0.00000 0.02882 1.65814 A21 2.03514 -0.00096 -0.01990 0.00000 -0.01916 2.01598 A22 1.45172 0.01813 0.11827 0.00000 0.12841 1.58012 A23 2.07593 0.00888 0.06785 0.00000 0.06627 2.14220 A24 1.89222 -0.01682 -0.09745 0.00000 -0.10060 1.79162 A25 2.07410 -0.00716 -0.01609 0.00000 -0.01743 2.05667 A26 2.15317 -0.00178 0.00954 0.00000 0.01070 2.16387 A27 2.05022 0.00851 0.00522 0.00000 0.00528 2.05550 A28 1.98355 0.00747 0.03015 0.00000 0.02783 2.01138 A29 2.10442 0.00215 0.01928 0.00000 0.01591 2.12033 A30 2.04597 -0.00360 -0.00303 0.00000 -0.00388 2.04209 A31 1.76130 0.02028 0.16582 0.00000 0.14824 1.90954 A32 1.48028 0.03272 0.19023 0.00000 0.19216 1.67245 A33 1.75041 0.01033 0.09432 0.00000 0.05786 1.80827 A34 2.27426 -0.03552 -0.21919 0.00000 -0.21347 2.06078 D1 -0.01196 -0.00199 -0.02393 0.00000 -0.02403 -0.03600 D2 -2.62244 -0.01310 -0.11314 0.00000 -0.11301 -2.73545 D3 -3.13094 0.00234 0.02064 0.00000 0.02051 -3.11043 D4 0.54176 -0.00877 -0.06857 0.00000 -0.06846 0.47330 D5 0.00972 0.00082 -0.00609 0.00000 -0.00361 0.00611 D6 -3.04204 0.00199 -0.00382 0.00000 0.00066 -3.04138 D7 2.66024 0.01142 0.07199 0.00000 0.07542 2.73566 D8 -0.39152 0.01258 0.07426 0.00000 0.07969 -0.31183 D9 -2.61096 0.00207 0.03562 0.00000 0.03651 -2.57445 D10 1.62995 0.01418 0.10415 0.00000 0.11144 1.74139 D11 -0.51912 0.01178 0.10058 0.00000 0.10062 -0.41850 D12 1.00414 -0.00581 -0.03797 0.00000 -0.03734 0.96679 D13 -1.03814 0.00630 0.03057 0.00000 0.03758 -1.00056 D14 3.09598 0.00390 0.02699 0.00000 0.02677 3.12274 D15 0.00277 0.00108 0.00465 0.00000 0.00581 0.00858 D16 -3.13741 0.00134 0.00798 0.00000 0.00915 -3.12826 D17 3.04905 -0.00010 0.00262 0.00000 0.00145 3.05050 D18 -0.09113 0.00015 0.00596 0.00000 0.00479 -0.08634 D19 -0.24813 -0.00966 -0.06925 0.00000 -0.06716 -0.31529 D20 1.21872 0.01523 0.09534 0.00000 0.09493 1.31365 D21 -3.10033 -0.00139 -0.00549 0.00000 -0.00900 -3.10932 D22 2.98165 -0.00890 -0.06828 0.00000 -0.06435 2.91730 D23 -1.83468 0.01598 0.09631 0.00000 0.09774 -1.73694 D24 0.12946 -0.00064 -0.00451 0.00000 -0.00618 0.12328 D25 -1.03791 0.00573 0.04354 0.00000 0.04519 -0.99272 D26 2.67940 -0.00367 -0.03228 0.00000 -0.03018 2.64921 D27 1.01127 -0.00928 -0.04957 0.00000 -0.04755 0.96372 D28 -1.55461 -0.01867 -0.12540 0.00000 -0.12292 -1.67753 D29 -3.11865 -0.00149 0.00056 0.00000 -0.00078 -3.11943 D30 0.59866 -0.01088 -0.07526 0.00000 -0.07616 0.52250 D31 2.85730 0.01723 0.10429 0.00000 0.11951 2.97681 D32 1.12055 0.00200 0.00317 0.00000 -0.00527 1.11528 D33 0.83256 0.00816 0.07505 0.00000 0.07995 0.91251 D34 -0.90419 -0.00707 -0.02607 0.00000 -0.04484 -0.94903 D35 -1.30390 0.00853 0.05622 0.00000 0.06785 -1.23605 D36 -3.04065 -0.00670 -0.04491 0.00000 -0.05693 -3.09758 D37 0.25244 0.01111 0.07666 0.00000 0.07369 0.32614 D38 -3.00668 0.00714 0.06273 0.00000 0.05990 -2.94678 D39 -1.31224 -0.00799 -0.05007 0.00000 -0.03689 -1.34914 D40 1.71182 -0.01196 -0.06400 0.00000 -0.05069 1.66113 D41 3.09817 0.00101 -0.00082 0.00000 -0.00457 3.09359 D42 -0.16095 -0.00296 -0.01475 0.00000 -0.01837 -0.17932 D43 -0.91808 -0.00832 -0.05988 0.00000 -0.05948 -0.97756 D44 1.21511 -0.01950 -0.13529 0.00000 -0.12213 1.09298 D45 -3.00363 -0.00517 -0.02549 0.00000 -0.02575 -3.02937 D46 0.43544 -0.02030 -0.11784 0.00000 -0.11242 0.32302 D47 3.02180 -0.00938 -0.03678 0.00000 -0.03422 2.98757 D48 -2.59556 -0.01594 -0.10511 0.00000 -0.09999 -2.69554 D49 -0.00920 -0.00502 -0.02405 0.00000 -0.02179 -0.03099 D50 -0.16785 0.00851 0.06471 0.00000 0.06940 -0.09845 D51 -1.91634 -0.01703 -0.11981 0.00000 -0.13015 -2.04649 Item Value Threshold Converged? Maximum Force 0.066547 0.000450 NO RMS Force 0.014117 0.000300 NO Maximum Displacement 0.319225 0.001800 NO RMS Displacement 0.091044 0.001200 NO Predicted change in Energy=-4.805167D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.493793 0.822981 0.018215 2 6 0 -2.399568 0.071779 0.044181 3 6 0 -2.441006 -1.410507 0.057663 4 6 0 -3.570756 -2.127642 0.038366 5 1 0 -4.495430 0.422379 -0.027450 6 6 0 -1.142928 0.608694 0.607412 7 6 0 -1.101906 -2.078072 0.223789 8 1 0 -4.557606 -1.688372 0.003398 9 6 0 0.154520 -1.264167 -0.056294 10 6 0 0.046434 0.075642 -0.060935 11 1 0 1.157042 -1.695030 -0.136345 12 1 0 0.963479 0.640702 -0.114124 13 1 0 -3.468957 1.900829 -0.019823 14 1 0 -3.589865 -3.208127 0.060487 15 8 0 0.219419 0.134796 2.975805 16 16 0 -1.082738 -0.134060 2.382797 17 8 0 -0.970742 -1.735751 1.893629 18 1 0 -1.115209 -3.186347 0.203445 19 1 0 -1.177772 1.708952 0.545689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327519 0.000000 3 C 2.469490 1.482926 0.000000 4 C 2.951696 2.491821 1.338279 0.000000 5 H 1.079743 2.126191 2.754519 2.713294 0.000000 6 C 2.433030 1.478056 2.462601 3.702121 3.417167 7 C 3.765567 2.517548 1.505467 2.476299 4.222722 8 H 2.727418 2.785126 2.135450 1.080766 2.111892 9 C 4.203798 2.884131 2.602144 3.825209 4.946443 10 C 3.619114 2.448263 2.900011 4.236553 4.555203 11 H 5.290985 3.975384 3.614490 4.750762 6.037029 12 H 4.462960 3.414501 3.978378 5.314722 5.463961 13 H 1.078805 2.119697 3.468088 4.030178 1.799866 14 H 4.032474 3.489249 2.133383 1.080880 3.742774 15 O 4.796756 3.931600 4.240444 5.302131 5.597503 16 S 3.510037 2.691753 2.980009 3.957393 4.214900 17 O 4.053403 2.954517 2.374496 3.218020 4.557576 18 H 4.665478 3.505757 2.220946 2.679145 4.949961 19 H 2.535177 2.103480 3.400728 4.550077 3.604249 6 7 8 9 10 6 C 0.000000 7 C 2.714326 0.000000 8 H 4.159492 3.484580 0.000000 9 C 2.373075 1.522989 4.731558 0.000000 10 C 1.464723 2.457283 4.930828 1.344169 0.000000 11 H 3.339189 2.319324 5.716360 1.094121 2.091510 12 H 2.226789 3.430996 5.993394 2.070335 1.078468 13 H 2.733761 4.636155 3.750741 4.811249 3.961184 14 H 4.566700 2.737450 1.802619 4.220549 4.901077 15 O 2.773058 3.770448 5.914314 3.339900 3.042237 16 S 1.925435 2.905317 4.489113 2.959242 2.700153 17 O 2.679632 1.709606 4.054727 2.300175 2.852387 18 H 3.816582 1.108541 3.759527 2.318287 3.472734 19 H 1.102538 3.801437 4.822775 3.313128 2.129407 11 12 13 14 15 11 H 0.000000 12 H 2.343844 0.000000 13 H 5.860346 4.609046 0.000000 14 H 4.986113 5.964639 5.111018 0.000000 15 O 3.729997 3.218264 5.069198 5.846781 0.000000 16 S 3.714743 3.319921 3.950620 4.596596 1.455868 17 O 2.941073 3.663306 4.809064 3.519674 2.467090 18 H 2.739088 4.366704 5.609755 2.478878 4.527383 19 H 4.183732 2.482230 2.367731 5.498297 3.214898 16 17 18 19 16 S 0.000000 17 O 1.678465 0.000000 18 H 3.750611 2.231999 0.000000 19 H 2.603975 3.704832 4.907647 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 1.897097 1.895779 0.180006 2 6 0 1.164614 0.822793 0.452907 3 6 0 1.500586 -0.530657 -0.051441 4 6 0 2.565223 -0.801341 -0.815815 5 1 0 2.807812 1.868812 -0.399403 6 6 0 -0.269744 0.965842 0.779719 7 6 0 0.475889 -1.590512 0.253740 8 1 0 3.282212 -0.055586 -1.128596 9 6 0 -0.541927 -1.320543 1.354041 10 6 0 -0.733442 -0.045134 1.732781 11 1 0 -1.208511 -2.081624 1.770601 12 1 0 -1.555331 0.148277 2.403739 13 1 0 1.672912 2.877472 0.567100 14 1 0 2.794334 -1.789910 -1.188024 15 8 0 -2.592400 0.414161 -0.631228 16 16 0 -1.161023 0.530224 -0.870480 17 8 0 -0.640018 -1.064232 -0.929703 18 1 0 0.730061 -2.613301 -0.090007 19 1 0 -0.437565 1.985489 1.164095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5840244 1.0010868 0.9093130 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 351.3740417965 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\pm6_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997152 0.069390 0.005897 0.028935 Ang= 8.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.213251748373E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0006 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 -0.015776496 0.011141811 -0.011945270 2 6 -0.009471304 -0.020016166 0.031683725 3 6 0.004742930 -0.007302452 -0.014708179 4 6 0.001868277 -0.001582976 -0.002349434 5 1 -0.001135220 0.000523793 -0.005925086 6 6 0.006058521 0.020117330 -0.020670643 7 6 0.030882412 0.037307499 0.068153057 8 1 -0.000559103 0.000271727 -0.000675053 9 6 -0.021130850 -0.030854714 -0.020277461 10 6 0.014488212 -0.009004161 0.030487760 11 1 -0.010113305 -0.010717497 -0.005376275 12 1 -0.000029194 0.013447757 -0.008240445 13 1 -0.001318909 0.001648227 0.004074386 14 1 -0.000184365 -0.000639124 0.000601982 15 8 0.001107016 0.009873894 0.001766813 16 16 0.006042861 -0.018116188 -0.017788378 17 8 -0.017000149 -0.012924707 -0.040636349 18 1 0.007185202 0.011132203 0.001005728 19 1 0.004343463 0.005693742 0.010819121 ------------------------------------------------------------------- Cartesian Forces: Max 0.068153057 RMS 0.017265884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045128295 RMS 0.008439308 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00734 0.01055 0.01238 0.01408 0.02001 Eigenvalues --- 0.02450 0.02529 0.02832 0.02835 0.02835 Eigenvalues --- 0.02851 0.04425 0.04984 0.05287 0.06343 Eigenvalues --- 0.07069 0.10123 0.10534 0.12003 0.13072 Eigenvalues --- 0.14092 0.14476 0.15908 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.17117 0.19233 0.20386 Eigenvalues --- 0.21477 0.22148 0.23949 0.24833 0.27907 Eigenvalues --- 0.30403 0.31606 0.33863 0.34963 0.34972 Eigenvalues --- 0.35997 0.35999 0.36051 0.36055 0.36759 Eigenvalues --- 0.36905 0.37833 0.47527 0.56408 0.57124 Eigenvalues --- 1.16771 RFO step: Lambda=-4.03241171D-02 EMin= 7.34030982D-03 Quartic linear search produced a step of 0.01799. Iteration 1 RMS(Cart)= 0.05661610 RMS(Int)= 0.00415607 Iteration 2 RMS(Cart)= 0.00470088 RMS(Int)= 0.00142001 Iteration 3 RMS(Cart)= 0.00000955 RMS(Int)= 0.00141999 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50865 0.02283 -0.00036 0.03474 0.03437 2.54302 R2 2.04042 0.00111 0.00000 0.00264 0.00263 2.04305 R3 2.03865 0.00147 -0.00002 0.00346 0.00345 2.04209 R4 2.80232 0.00034 -0.00011 0.00528 0.00596 2.80829 R5 2.79312 0.01688 -0.00357 0.05595 0.05281 2.84593 R6 2.52898 0.00013 -0.00012 -0.00026 -0.00038 2.52860 R7 2.84492 -0.00326 0.00070 -0.00689 -0.00630 2.83862 R8 2.04235 0.00064 0.00002 0.00162 0.00164 2.04399 R9 2.04257 0.00065 0.00003 0.00170 0.00173 2.04429 R10 2.76793 0.00866 -0.00073 0.02665 0.02637 2.79430 R11 3.63854 -0.01102 0.00050 -0.03680 -0.03616 3.60239 R12 2.08349 0.00494 0.00073 0.01422 0.01495 2.09845 R13 2.87803 -0.03347 0.00458 -0.03792 -0.03373 2.84430 R14 3.23069 -0.04513 -0.00069 -0.22936 -0.23053 3.00015 R15 2.09484 -0.01123 0.00087 -0.02304 -0.02217 2.07267 R16 2.54011 0.01679 -0.00259 0.02462 0.02178 2.56189 R17 2.06759 -0.00465 0.00012 -0.01117 -0.01105 2.05654 R18 2.03801 0.00743 -0.00023 0.01728 0.01705 2.05506 R19 2.75119 0.00353 0.00116 0.00691 0.00807 2.75926 R20 3.17184 -0.00312 -0.00157 -0.01993 -0.02204 3.14980 A1 2.15978 0.00025 0.00001 0.00101 0.00095 2.16073 A2 2.14967 0.00122 -0.00005 0.00540 0.00527 2.15494 A3 1.97203 -0.00154 0.00001 -0.00759 -0.00766 1.96437 A4 2.14453 -0.00034 0.00000 0.01182 0.00830 2.15283 A5 2.09750 0.01124 0.00015 0.04809 0.04558 2.14307 A6 1.96426 -0.00815 0.00045 -0.01174 -0.01321 1.95105 A7 2.16409 0.00068 0.00027 0.00671 0.00681 2.17090 A8 2.00356 0.00328 -0.00013 0.00272 0.00304 2.00660 A9 2.11165 -0.00400 -0.00015 -0.00984 -0.01026 2.10139 A10 2.15735 -0.00014 -0.00002 -0.00072 -0.00073 2.15661 A11 2.15352 0.00023 0.00000 0.00109 0.00109 2.15461 A12 1.97231 -0.00009 0.00001 -0.00037 -0.00035 1.97196 A13 1.96523 0.00238 0.00180 0.03072 0.03105 1.99628 A14 1.81091 -0.00546 -0.00166 -0.04920 -0.04999 1.76092 A15 1.89052 0.00361 -0.00040 0.04524 0.04311 1.93363 A16 1.82861 -0.00683 -0.00115 -0.05172 -0.05322 1.77538 A17 1.94260 0.00416 0.00023 0.02770 0.02553 1.96813 A18 2.02369 0.00144 0.00119 -0.00852 -0.00681 2.01688 A19 2.06751 0.00937 -0.00123 0.01719 0.01081 2.07832 A20 1.65814 0.00327 0.00052 0.03611 0.03471 1.69285 A21 2.01598 -0.00188 -0.00034 -0.00209 -0.00348 2.01249 A22 1.58012 0.01027 0.00231 0.09066 0.09422 1.67434 A23 2.14220 -0.01049 0.00119 -0.05277 -0.05213 2.09007 A24 1.79162 -0.00436 -0.00181 -0.02070 -0.02129 1.77032 A25 2.05667 0.00069 -0.00031 -0.00923 -0.01067 2.04600 A26 2.16387 -0.01402 0.00019 -0.06114 -0.06009 2.10377 A27 2.05550 0.01292 0.00010 0.06619 0.06602 2.12152 A28 2.01138 -0.00455 0.00050 0.00990 0.00773 2.01911 A29 2.12033 -0.00181 0.00029 -0.00891 -0.01305 2.10728 A30 2.04209 0.00921 -0.00007 0.05802 0.05663 2.09872 A31 1.90954 -0.00342 0.00267 -0.00410 -0.00359 1.90595 A32 1.67245 0.00361 0.00346 0.04943 0.05212 1.72456 A33 1.80827 0.00500 0.00104 0.06261 0.06240 1.87067 A34 2.06078 -0.00006 -0.00384 -0.03019 -0.03462 2.02616 D1 -0.03600 -0.00213 -0.00043 -0.01098 -0.01046 -0.04646 D2 -2.73545 -0.00778 -0.00203 -0.13999 -0.14297 -2.87842 D3 -3.11043 -0.00074 0.00037 0.01256 0.01388 -3.09655 D4 0.47330 -0.00638 -0.00123 -0.11644 -0.11863 0.35467 D5 0.00611 -0.00380 -0.00006 -0.05693 -0.05547 -0.04936 D6 -3.04138 -0.00305 0.00001 -0.05145 -0.05002 -3.09140 D7 2.73566 0.00574 0.00136 0.07652 0.07710 2.81275 D8 -0.31183 0.00650 0.00143 0.08201 0.08254 -0.22929 D9 -2.57445 -0.00111 0.00066 0.05146 0.05154 -2.52291 D10 1.74139 0.00886 0.00201 0.12566 0.12832 1.86971 D11 -0.41850 0.00838 0.00181 0.13996 0.14339 -0.27510 D12 0.96679 -0.00748 -0.00067 -0.06893 -0.07044 0.89635 D13 -1.00056 0.00249 0.00068 0.00527 0.00634 -0.99422 D14 3.12274 0.00201 0.00048 0.01958 0.02141 -3.13903 D15 0.00858 0.00076 0.00010 0.01065 0.01066 0.01924 D16 -3.12826 0.00071 0.00016 0.01023 0.01030 -3.11796 D17 3.05050 0.00035 0.00003 0.00555 0.00567 3.05618 D18 -0.08634 0.00030 0.00009 0.00514 0.00532 -0.08102 D19 -0.31529 -0.01045 -0.00121 -0.11931 -0.12133 -0.43663 D20 1.31365 0.00421 0.00171 0.00621 0.00900 1.32265 D21 -3.10932 0.00054 -0.00016 0.00120 0.00222 -3.10710 D22 2.91730 -0.00998 -0.00116 -0.11496 -0.11709 2.80021 D23 -1.73694 0.00468 0.00176 0.01056 0.01324 -1.72370 D24 0.12328 0.00101 -0.00011 0.00555 0.00646 0.12974 D25 -0.99272 0.00769 0.00081 0.08963 0.09155 -0.90117 D26 2.64921 -0.00094 -0.00054 -0.05250 -0.05013 2.59908 D27 0.96372 -0.00144 -0.00086 0.01702 0.01681 0.98053 D28 -1.67753 -0.01008 -0.00221 -0.12511 -0.12487 -1.80240 D29 -3.11943 -0.00174 -0.00001 -0.01149 -0.01208 -3.13151 D30 0.52250 -0.01038 -0.00137 -0.15361 -0.15377 0.36873 D31 2.97681 0.00503 0.00215 0.06447 0.06809 3.04490 D32 1.11528 -0.00109 -0.00009 -0.02205 -0.02074 1.09454 D33 0.91251 0.00760 0.00144 0.07310 0.07320 0.98570 D34 -0.94903 0.00148 -0.00081 -0.01342 -0.01564 -0.96467 D35 -1.23605 0.00652 0.00122 0.08200 0.08372 -1.15232 D36 -3.09758 0.00040 -0.00102 -0.00452 -0.00511 -3.10269 D37 0.32614 0.01185 0.00133 0.14725 0.14833 0.47446 D38 -2.94678 0.00920 0.00108 0.11416 0.11710 -2.82968 D39 -1.34914 0.00189 -0.00066 0.05547 0.05364 -1.29549 D40 1.66113 -0.00075 -0.00091 0.02238 0.02242 1.68355 D41 3.09359 0.00223 -0.00008 0.02957 0.03020 3.12379 D42 -0.17932 -0.00041 -0.00033 -0.00352 -0.00103 -0.18035 D43 -0.97756 -0.00720 -0.00107 -0.05172 -0.05357 -1.03113 D44 1.09298 0.00349 -0.00220 -0.02282 -0.02389 1.06910 D45 -3.02937 -0.00526 -0.00046 -0.05585 -0.05528 -3.08466 D46 0.32302 -0.00941 -0.00202 -0.12587 -0.12706 0.19596 D47 2.98757 -0.00424 -0.00062 -0.00962 -0.00680 2.98078 D48 -2.69554 -0.00492 -0.00180 -0.08549 -0.08578 -2.78132 D49 -0.03099 0.00025 -0.00039 0.03076 0.03449 0.00350 D50 -0.09845 0.00376 0.00125 0.03615 0.03882 -0.05963 D51 -2.04649 0.00523 -0.00234 0.01272 0.00857 -2.03792 Item Value Threshold Converged? Maximum Force 0.045128 0.000450 NO RMS Force 0.008439 0.000300 NO Maximum Displacement 0.217505 0.001800 NO RMS Displacement 0.056687 0.001200 NO Predicted change in Energy=-2.759869D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.539818 0.841917 -0.001361 2 6 0 -2.427533 0.092219 0.106835 3 6 0 -2.440248 -1.393800 0.101534 4 6 0 -3.549610 -2.139783 0.044310 5 1 0 -4.530148 0.431833 -0.142549 6 6 0 -1.123232 0.638197 0.625245 7 6 0 -1.099075 -2.040124 0.301356 8 1 0 -4.546428 -1.725047 -0.021056 9 6 0 0.143471 -1.277595 -0.072910 10 6 0 0.077255 0.075795 -0.029759 11 1 0 1.088753 -1.797220 -0.217045 12 1 0 0.979442 0.672302 -0.143223 13 1 0 -3.529353 1.921868 -0.038176 14 1 0 -3.542457 -3.221398 0.062619 15 8 0 0.236598 0.127121 2.967613 16 16 0 -1.046911 -0.182528 2.344132 17 8 0 -0.988658 -1.777369 1.863176 18 1 0 -1.096738 -3.136316 0.264626 19 1 0 -1.132692 1.748607 0.624537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345709 0.000000 3 C 2.493607 1.486083 0.000000 4 C 2.982066 2.498959 1.338077 0.000000 5 H 1.081137 2.144416 2.785713 2.758547 0.000000 6 C 2.504801 1.506003 2.477462 3.733895 3.498453 7 C 3.788803 2.519827 1.502135 2.465994 4.252045 8 H 2.757346 2.794374 2.135591 1.081631 2.160360 9 C 4.250184 2.918691 2.592207 3.794200 4.976917 10 C 3.697427 2.508563 2.918007 4.250696 4.622515 11 H 5.332470 4.004890 3.566242 4.658333 6.045352 12 H 4.524667 3.465041 4.002869 5.334351 5.514836 13 H 1.080629 2.140713 3.492753 4.062539 1.797968 14 H 4.063820 3.496436 2.134594 1.081794 3.789951 15 O 4.856651 3.909330 4.206317 5.293385 5.699809 16 S 3.572871 2.643313 2.904791 3.922185 4.323652 17 O 4.104336 2.941166 2.314654 3.161977 4.630946 18 H 4.676081 3.495619 2.206350 2.656727 4.968479 19 H 2.647280 2.165237 3.443538 4.614947 3.723576 6 7 8 9 10 6 C 0.000000 7 C 2.697943 0.000000 8 H 4.209620 3.476704 0.000000 9 C 2.400461 1.505140 4.711481 0.000000 10 C 1.478680 2.443461 4.962011 1.355695 0.000000 11 H 3.396113 2.261489 5.639050 1.088275 2.136911 12 H 2.238961 3.446032 6.024737 2.122708 1.087491 13 H 2.806663 4.660356 3.786123 4.871078 4.051626 14 H 4.589736 2.724430 1.803892 4.169268 4.897175 15 O 2.756269 3.686447 5.936329 3.350623 3.002043 16 S 1.906302 2.761579 4.496677 2.908311 2.639287 17 O 2.717636 1.587613 4.026264 2.297807 2.855449 18 H 3.791794 1.096810 3.738135 2.259844 3.432576 19 H 1.110450 3.802639 4.912907 3.357517 2.165728 11 12 13 14 15 11 H 0.000000 12 H 2.473042 0.000000 13 H 5.932159 4.679924 0.000000 14 H 4.853308 5.970833 5.144271 0.000000 15 O 3.817238 3.244432 5.141816 5.825188 0.000000 16 S 3.705121 3.320207 4.033162 4.546183 1.460139 17 O 2.939957 3.728263 4.873872 3.442255 2.519546 18 H 2.607980 4.356884 5.620901 2.455521 4.442290 19 H 4.268017 2.491786 2.492627 5.551907 3.161357 16 17 18 19 16 S 0.000000 17 O 1.666802 0.000000 18 H 3.612712 2.100900 0.000000 19 H 2.587209 3.739984 4.898296 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 1.998405 1.885103 0.096018 2 6 0 1.170711 0.857884 0.361869 3 6 0 1.461446 -0.546951 -0.025885 4 6 0 2.538194 -0.931622 -0.720932 5 1 0 2.961021 1.773336 -0.383288 6 6 0 -0.279620 1.050471 0.718929 7 6 0 0.377470 -1.533131 0.304049 8 1 0 3.310731 -0.250886 -1.052159 9 6 0 -0.575691 -1.223950 1.427141 10 6 0 -0.797839 0.083162 1.710017 11 1 0 -1.172213 -2.013871 1.879390 12 1 0 -1.584290 0.367205 2.405324 13 1 0 1.808309 2.900822 0.412148 14 1 0 2.724308 -1.956358 -1.013430 15 8 0 -2.573327 0.443473 -0.683742 16 16 0 -1.126767 0.456055 -0.882008 17 8 0 -0.614111 -1.129893 -0.868419 18 1 0 0.600276 -2.576841 0.051029 19 1 0 -0.478830 2.105282 1.003165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5922949 1.0089098 0.9092996 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 351.6612434546 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\pm6_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999386 0.032441 0.006127 0.011742 Ang= 4.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.860705817490E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9997 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 0.010643757 -0.002839543 -0.008657011 2 6 -0.010324508 0.000221959 0.020811403 3 6 -0.005178858 0.000116247 -0.015745833 4 6 0.000147129 0.000462959 -0.002439522 5 1 0.001376366 -0.000269720 -0.002642366 6 6 -0.003404215 0.006939755 -0.019162080 7 6 0.022563701 0.021493124 0.053725957 8 1 -0.000063763 -0.000007731 -0.000314770 9 6 -0.011541240 -0.001271862 -0.014847079 10 6 0.007281115 -0.016477770 0.017411276 11 1 -0.006072756 -0.003524598 -0.005552903 12 1 -0.004340587 0.005419081 -0.005467262 13 1 0.000087356 -0.000518621 0.003967975 14 1 -0.000063948 -0.000028909 0.000186164 15 8 -0.001970392 0.004843806 -0.002556811 16 16 0.002990695 0.000663672 0.006007265 17 8 -0.008475025 -0.012700945 -0.028255131 18 1 0.004338033 0.000363567 -0.002888967 19 1 0.002007141 -0.002884470 0.006419691 ------------------------------------------------------------------- Cartesian Forces: Max 0.053725957 RMS 0.011592107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024733515 RMS 0.004481994 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.99D-02 DEPred=-2.76D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.12D-01 DXNew= 8.4853D-01 1.8373D+00 Trust test= 1.08D+00 RLast= 6.12D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00731 0.01017 0.01149 0.01385 0.01927 Eigenvalues --- 0.02251 0.02417 0.02791 0.02835 0.02835 Eigenvalues --- 0.02881 0.03950 0.05012 0.05317 0.05969 Eigenvalues --- 0.07371 0.10074 0.10311 0.11694 0.13168 Eigenvalues --- 0.14573 0.14933 0.15379 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16251 0.18827 0.20805 Eigenvalues --- 0.21491 0.23290 0.24269 0.24921 0.28068 Eigenvalues --- 0.30920 0.31607 0.34152 0.34900 0.34980 Eigenvalues --- 0.35996 0.35999 0.36050 0.36055 0.36742 Eigenvalues --- 0.36869 0.40070 0.45120 0.56407 0.62549 Eigenvalues --- 1.16868 RFO step: Lambda=-1.73086490D-02 EMin= 7.30591638D-03 Quartic linear search produced a step of 0.73806. Iteration 1 RMS(Cart)= 0.07431750 RMS(Int)= 0.01237336 Iteration 2 RMS(Cart)= 0.01331634 RMS(Int)= 0.00385883 Iteration 3 RMS(Cart)= 0.00014999 RMS(Int)= 0.00385725 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00385725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54302 -0.01144 0.02537 -0.04616 -0.02079 2.52223 R2 2.04305 -0.00081 0.00194 -0.00456 -0.00262 2.04044 R3 2.04209 -0.00065 0.00254 -0.00426 -0.00172 2.04037 R4 2.80829 -0.00458 0.00440 -0.01565 -0.00890 2.79939 R5 2.84593 -0.00512 0.03898 -0.06833 -0.02824 2.81769 R6 2.52860 -0.00014 -0.00028 -0.00058 -0.00087 2.52773 R7 2.83862 0.00467 -0.00465 0.02874 0.02445 2.86307 R8 2.04399 0.00007 0.00121 -0.00034 0.00087 2.04486 R9 2.04429 0.00003 0.00127 -0.00052 0.00076 2.04505 R10 2.79430 -0.00018 0.01947 -0.00997 0.01130 2.80560 R11 3.60239 -0.00077 -0.02669 0.01683 -0.01042 3.59197 R12 2.09845 -0.00291 0.01104 -0.01607 -0.00504 2.09341 R13 2.84430 -0.01484 -0.02489 -0.01424 -0.03936 2.80494 R14 3.00015 -0.02473 -0.17015 -0.11066 -0.28260 2.71756 R15 2.07267 -0.00026 -0.01636 0.01097 -0.00539 2.06728 R16 2.56189 -0.00653 0.01608 -0.04751 -0.02976 2.53214 R17 2.05654 -0.00286 -0.00815 -0.00720 -0.01535 2.04119 R18 2.05506 -0.00006 0.01258 -0.00832 0.00426 2.05932 R19 2.75926 -0.00180 0.00596 -0.00214 0.00381 2.76308 R20 3.14980 0.00735 -0.01627 0.03641 0.01618 3.16598 A1 2.16073 -0.00074 0.00070 -0.00628 -0.00577 2.15496 A2 2.15494 0.00001 0.00389 -0.00199 0.00171 2.15665 A3 1.96437 0.00079 -0.00565 0.01179 0.00595 1.97032 A4 2.15283 0.00116 0.00612 0.01831 0.01814 2.17097 A5 2.14307 -0.00064 0.03364 -0.01339 0.01428 2.15735 A6 1.95105 0.00053 -0.00975 0.01152 -0.00317 1.94788 A7 2.17090 0.00060 0.00503 0.00404 0.00973 2.18063 A8 2.00660 -0.00288 0.00224 -0.02499 -0.02332 1.98328 A9 2.10139 0.00223 -0.00757 0.02048 0.01290 2.11429 A10 2.15661 0.00001 -0.00054 0.00044 -0.00011 2.15651 A11 2.15461 0.00005 0.00080 -0.00012 0.00068 2.15528 A12 1.97196 -0.00006 -0.00026 -0.00030 -0.00057 1.97139 A13 1.99628 -0.00205 0.02291 -0.02516 -0.00551 1.99077 A14 1.76092 0.00073 -0.03690 0.02493 -0.00940 1.75151 A15 1.93363 0.00069 0.03182 -0.00277 0.02822 1.96185 A16 1.77538 -0.00012 -0.03928 0.03189 -0.00743 1.76795 A17 1.96813 0.00198 0.01885 -0.00260 0.01525 1.98338 A18 2.01688 -0.00161 -0.00503 -0.02304 -0.02977 1.98711 A19 2.07832 -0.00089 0.00798 -0.04514 -0.05897 2.01935 A20 1.69285 0.00347 0.02561 0.05513 0.08175 1.77460 A21 2.01249 0.00098 -0.00257 0.00542 -0.00813 2.00437 A22 1.67434 0.00765 0.06954 0.07698 0.15231 1.82665 A23 2.09007 -0.00477 -0.03848 -0.03593 -0.08102 2.00905 A24 1.77032 -0.00133 -0.01572 0.02564 0.01214 1.78246 A25 2.04600 0.00042 -0.00787 -0.01425 -0.02510 2.02090 A26 2.10377 -0.00541 -0.04435 -0.00518 -0.04717 2.05661 A27 2.12152 0.00475 0.04873 0.01915 0.06802 2.18954 A28 2.01911 0.00091 0.00571 0.01190 0.00962 2.02873 A29 2.10728 -0.00324 -0.00963 -0.01367 -0.03176 2.07552 A30 2.09872 0.00380 0.04179 0.02876 0.06597 2.16469 A31 1.90595 -0.00410 -0.00265 -0.04123 -0.04464 1.86131 A32 1.72456 -0.00447 0.03847 -0.03280 0.00351 1.72807 A33 1.87067 0.00368 0.04605 0.01502 0.06058 1.93125 A34 2.02616 0.00133 -0.02555 0.00725 -0.02036 2.00580 D1 -0.04646 -0.00015 -0.00772 0.01952 0.01374 -0.03272 D2 -2.87842 -0.00462 -0.10552 -0.05098 -0.15844 -3.03686 D3 -3.09655 -0.00108 0.01024 -0.03225 -0.02007 -3.11662 D4 0.35467 -0.00556 -0.08756 -0.10276 -0.19225 0.16242 D5 -0.04936 -0.00111 -0.04094 -0.00953 -0.04799 -0.09735 D6 -3.09140 -0.00068 -0.03692 -0.00514 -0.04082 -3.13222 D7 2.81275 0.00272 0.05690 0.04992 0.10845 2.92120 D8 -0.22929 0.00315 0.06092 0.05431 0.11561 -0.11367 D9 -2.52291 0.00314 0.03804 0.08536 0.12261 -2.40030 D10 1.86971 0.00361 0.09471 0.04397 0.13805 2.00775 D11 -0.27510 0.00475 0.10583 0.05788 0.16523 -0.10988 D12 0.89635 -0.00100 -0.05199 0.02043 -0.03314 0.86321 D13 -0.99422 -0.00053 0.00468 -0.02096 -0.01771 -1.01192 D14 -3.13903 0.00061 0.01580 -0.00706 0.00948 -3.12955 D15 0.01924 0.00063 0.00786 0.00531 0.01259 0.03183 D16 -3.11796 0.00053 0.00760 0.00231 0.00933 -3.10863 D17 3.05618 -0.00010 0.00419 -0.00179 0.00298 3.05916 D18 -0.08102 -0.00020 0.00393 -0.00480 -0.00028 -0.08130 D19 -0.43663 -0.00943 -0.08955 -0.14556 -0.23233 -0.66896 D20 1.32265 0.00134 0.00664 -0.03363 -0.02424 1.29841 D21 -3.10710 0.00191 0.00164 0.02609 0.03163 -3.07547 D22 2.80021 -0.00893 -0.08642 -0.14047 -0.22538 2.57483 D23 -1.72370 0.00184 0.00977 -0.02854 -0.01729 -1.74099 D24 0.12974 0.00241 0.00477 0.03118 0.03858 0.16832 D25 -0.90117 0.00066 0.06757 -0.02173 0.04618 -0.85499 D26 2.59908 -0.00456 -0.03700 -0.10809 -0.13925 2.45983 D27 0.98053 0.00069 0.01241 0.01526 0.02942 1.00996 D28 -1.80240 -0.00453 -0.09216 -0.07110 -0.15601 -1.95841 D29 -3.13151 -0.00028 -0.00892 0.00671 -0.00335 -3.13486 D30 0.36873 -0.00550 -0.11349 -0.07965 -0.18878 0.17996 D31 3.04490 0.00184 0.05026 -0.00059 0.04983 3.09474 D32 1.09454 0.00099 -0.01531 0.00980 -0.00419 1.09034 D33 0.98570 0.00383 0.05402 0.00753 0.06118 1.04688 D34 -0.96467 0.00299 -0.01154 0.01792 0.00715 -0.95751 D35 -1.15232 0.00236 0.06179 0.00114 0.06342 -1.08891 D36 -3.10269 0.00151 -0.00377 0.01152 0.00939 -3.09330 D37 0.47446 0.01033 0.10948 0.15164 0.25575 0.73021 D38 -2.82968 0.00913 0.08643 0.15162 0.23686 -2.59282 D39 -1.29549 0.00198 0.03959 0.05199 0.08871 -1.20678 D40 1.68355 0.00079 0.01655 0.05197 0.06982 1.75337 D41 3.12379 0.00009 0.02229 -0.01669 0.01096 3.13475 D42 -0.18035 -0.00110 -0.00076 -0.01671 -0.00793 -0.18828 D43 -1.03113 -0.00120 -0.03954 0.01254 -0.03042 -1.06155 D44 1.06910 0.00010 -0.01763 -0.00754 -0.02258 1.04652 D45 -3.08466 -0.00292 -0.04080 -0.01554 -0.05199 -3.13665 D46 0.19596 -0.00561 -0.09378 -0.06819 -0.16150 0.03445 D47 2.98078 -0.00196 -0.00502 0.00840 0.01221 2.99299 D48 -2.78132 -0.00339 -0.06331 -0.06571 -0.12866 -2.90998 D49 0.00350 0.00026 0.02545 0.01088 0.04506 0.04855 D50 -0.05963 0.00101 0.02866 -0.00188 0.02867 -0.03095 D51 -2.03792 0.00617 0.00633 0.05174 0.05746 -1.98046 Item Value Threshold Converged? Maximum Force 0.024734 0.000450 NO RMS Force 0.004482 0.000300 NO Maximum Displacement 0.309937 0.001800 NO RMS Displacement 0.082137 0.001200 NO Predicted change in Energy=-1.982415D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.513670 0.852755 -0.021614 2 6 0 -2.438155 0.093660 0.198583 3 6 0 -2.437424 -1.387239 0.161170 4 6 0 -3.525449 -2.150261 0.008782 5 1 0 -4.483033 0.452041 -0.277797 6 6 0 -1.132438 0.631414 0.677309 7 6 0 -1.085162 -2.001680 0.459988 8 1 0 -4.521255 -1.750851 -0.131808 9 6 0 0.086364 -1.283536 -0.101244 10 6 0 0.049280 0.052817 -0.010432 11 1 0 0.950056 -1.868744 -0.381057 12 1 0 0.888171 0.704138 -0.254546 13 1 0 -3.494387 1.932267 -0.012947 14 1 0 -3.501584 -3.232177 0.014274 15 8 0 0.265626 0.182197 2.954751 16 16 0 -1.020654 -0.207770 2.379155 17 8 0 -0.984698 -1.807039 1.881277 18 1 0 -1.046452 -3.091560 0.373966 19 1 0 -1.122517 1.738248 0.722093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334708 0.000000 3 C 2.491844 1.481372 0.000000 4 C 3.003193 2.500683 1.337619 0.000000 5 H 1.079752 2.130000 2.785706 2.787664 0.000000 6 C 2.491536 1.491058 2.458526 3.729766 3.488680 7 C 3.778543 2.507862 1.515071 2.486094 4.255655 8 H 2.793946 2.801907 2.135510 1.082092 2.208056 9 C 4.186923 2.891325 2.539512 3.715981 4.891093 10 C 3.651662 2.496535 2.878698 4.199120 4.557710 11 H 5.240287 3.958154 3.464228 4.501264 5.908905 12 H 4.410505 3.412104 3.950476 5.262792 5.377167 13 H 1.079719 2.130926 3.488066 4.082704 1.799621 14 H 4.085108 3.496576 2.134903 1.082193 3.823875 15 O 4.857105 3.861959 4.192100 5.337729 5.750821 16 S 3.619880 2.618217 2.884066 3.958022 4.413933 17 O 4.134150 2.925176 2.290287 3.174816 4.690777 18 H 4.669183 3.480406 2.210158 2.676720 4.979156 19 H 2.656089 2.170170 3.436901 4.626381 3.734592 6 7 8 9 10 6 C 0.000000 7 C 2.642470 0.000000 8 H 4.220656 3.495693 0.000000 9 C 2.399721 1.484313 4.631357 0.000000 10 C 1.484662 2.393577 4.915052 1.339948 0.000000 11 H 3.421654 2.206160 5.478254 1.080152 2.154334 12 H 2.226321 3.424332 5.941711 2.148778 1.089747 13 H 2.783428 4.637237 3.825434 4.813622 4.011223 14 H 4.580372 2.748068 1.804272 4.084594 4.837399 15 O 2.709819 3.580193 6.014794 3.394056 2.975879 16 S 1.900790 2.627827 4.576051 2.921497 2.631120 17 O 2.723495 1.438068 4.069755 2.313357 2.847234 18 H 3.736302 1.093955 3.758665 2.185874 3.351939 19 H 1.107784 3.749287 4.945137 3.357151 2.179537 11 12 13 14 15 11 H 0.000000 12 H 2.576734 0.000000 13 H 5.859715 4.557794 0.000000 14 H 4.672508 5.902270 5.164521 0.000000 15 O 3.975225 3.310524 5.099772 5.873348 0.000000 16 S 3.776414 3.378101 4.052315 4.571073 1.462156 17 O 2.977455 3.791489 4.885595 3.442591 2.583160 18 H 2.459956 4.306404 5.601868 2.485321 4.370296 19 H 4.303823 2.462941 2.490721 5.555726 3.054995 16 17 18 19 16 S 0.000000 17 O 1.675362 0.000000 18 H 3.512506 1.981362 0.000000 19 H 2.557971 3.732528 4.842936 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 1.986071 1.907924 0.039215 2 6 0 1.141706 0.894902 0.244830 3 6 0 1.445854 -0.522664 -0.059249 4 6 0 2.553929 -0.954086 -0.671842 5 1 0 2.987340 1.780117 -0.344178 6 6 0 -0.281549 1.076213 0.650694 7 6 0 0.306763 -1.469852 0.258155 8 1 0 3.358367 -0.300673 -0.983055 9 6 0 -0.459815 -1.164161 1.491887 10 6 0 -0.736927 0.130139 1.700358 11 1 0 -0.886496 -1.992193 2.038727 12 1 0 -1.400582 0.493011 2.484855 13 1 0 1.758830 2.934085 0.286501 14 1 0 2.738933 -1.993659 -0.908916 15 8 0 -2.598692 0.437601 -0.600762 16 16 0 -1.165092 0.383870 -0.883261 17 8 0 -0.608435 -1.194899 -0.816486 18 1 0 0.532652 -2.528837 0.102386 19 1 0 -0.526736 2.134123 0.869546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6145487 1.0173588 0.9106287 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 352.9968489025 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\pm6_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 0.018632 -0.010602 -0.004716 Ang= 2.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.258756518016E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9993 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 -0.000047057 0.002823258 -0.005150977 2 6 -0.005235334 -0.004845340 0.003956407 3 6 -0.012165114 -0.004276201 -0.011775612 4 6 0.001590188 0.001623363 -0.002037477 5 1 -0.000363557 -0.000029457 -0.000881867 6 6 0.003351762 0.005304415 -0.001877119 7 6 -0.003173552 -0.007555029 0.001839202 8 1 0.000353827 -0.000082705 -0.000219999 9 6 0.008156769 -0.000212884 -0.008636410 10 6 0.007137268 0.006245652 0.002049088 11 1 0.000282617 0.000060934 -0.006315618 12 1 -0.003286371 0.000295612 -0.002602388 13 1 -0.000484108 0.000270461 0.001832214 14 1 0.000194409 0.000416567 -0.000016224 15 8 -0.003914010 -0.000568879 -0.002258714 16 16 0.004647315 0.015110424 0.014892305 17 8 0.001423982 -0.003245531 0.018611995 18 1 -0.000540304 -0.009351132 -0.005082924 19 1 0.002071271 -0.001983526 0.003674118 ------------------------------------------------------------------- Cartesian Forces: Max 0.018611995 RMS 0.005640316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024100265 RMS 0.004287337 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.73D-02 DEPred=-1.98D-02 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 8.31D-01 DXNew= 1.4270D+00 2.4939D+00 Trust test= 8.71D-01 RLast= 8.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00728 0.00982 0.01053 0.01337 0.01829 Eigenvalues --- 0.02107 0.02321 0.02792 0.02835 0.02835 Eigenvalues --- 0.02866 0.04185 0.04970 0.05563 0.06284 Eigenvalues --- 0.07472 0.09363 0.11493 0.11998 0.12805 Eigenvalues --- 0.14731 0.15384 0.15575 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.17521 0.20363 0.20910 Eigenvalues --- 0.21789 0.23976 0.24802 0.25052 0.27874 Eigenvalues --- 0.30888 0.31547 0.34266 0.34953 0.35116 Eigenvalues --- 0.35993 0.36000 0.36048 0.36055 0.36716 Eigenvalues --- 0.38030 0.39945 0.48531 0.56437 0.62515 Eigenvalues --- 1.16947 RFO step: Lambda=-1.13655593D-02 EMin= 7.28234361D-03 Quartic linear search produced a step of 0.03160. Iteration 1 RMS(Cart)= 0.06785317 RMS(Int)= 0.00264724 Iteration 2 RMS(Cart)= 0.00355096 RMS(Int)= 0.00103606 Iteration 3 RMS(Cart)= 0.00000791 RMS(Int)= 0.00103604 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52223 0.00316 -0.00066 0.00257 0.00191 2.52414 R2 2.04044 0.00055 -0.00008 0.00102 0.00093 2.04137 R3 2.04037 0.00028 -0.00005 0.00049 0.00044 2.04081 R4 2.79939 0.00364 -0.00028 0.00962 0.00974 2.80912 R5 2.81769 0.01009 -0.00089 0.03899 0.03892 2.85661 R6 2.52773 -0.00260 -0.00003 -0.00413 -0.00416 2.52358 R7 2.86307 0.01003 0.00077 0.02846 0.02870 2.89177 R8 2.04486 -0.00033 0.00003 -0.00068 -0.00065 2.04421 R9 2.04505 -0.00041 0.00002 -0.00091 -0.00088 2.04417 R10 2.80560 0.00393 0.00036 0.01258 0.01401 2.81962 R11 3.59197 0.00696 -0.00033 0.01813 0.01796 3.60993 R12 2.09341 -0.00181 -0.00016 -0.00541 -0.00557 2.08784 R13 2.80494 0.01456 -0.00124 0.01220 0.01037 2.81532 R14 2.71756 0.02410 -0.00893 0.09041 0.08077 2.79832 R15 2.06728 0.00970 -0.00017 0.02127 0.02110 2.08838 R16 2.53214 0.00608 -0.00094 0.01485 0.01448 2.54662 R17 2.04119 0.00183 -0.00049 0.00225 0.00176 2.04295 R18 2.05932 -0.00177 0.00013 -0.00355 -0.00342 2.05591 R19 2.76308 -0.00448 0.00012 -0.00394 -0.00381 2.75926 R20 3.16598 0.01392 0.00051 0.03889 0.03836 3.20434 A1 2.15496 0.00014 -0.00018 0.00017 -0.00008 2.15488 A2 2.15665 0.00006 0.00005 0.00085 0.00084 2.15749 A3 1.97032 -0.00016 0.00019 -0.00015 -0.00002 1.97031 A4 2.17097 -0.00044 0.00057 0.00610 0.00419 2.17515 A5 2.15735 -0.00309 0.00045 -0.00362 -0.00567 2.15169 A6 1.94788 0.00370 -0.00010 0.01031 0.00845 1.95633 A7 2.18063 0.00023 0.00031 0.00481 0.00567 2.18630 A8 1.98328 -0.00232 -0.00074 -0.01490 -0.01663 1.96665 A9 2.11429 0.00203 0.00041 0.01076 0.01160 2.12589 A10 2.15651 0.00008 0.00000 0.00040 0.00039 2.15690 A11 2.15528 -0.00024 0.00002 -0.00118 -0.00116 2.15412 A12 1.97139 0.00016 -0.00002 0.00078 0.00076 1.97216 A13 1.99077 -0.00456 -0.00017 -0.02465 -0.02536 1.96540 A14 1.75151 0.00361 -0.00030 0.02715 0.02761 1.77912 A15 1.96185 0.00198 0.00089 0.01828 0.01936 1.98122 A16 1.76795 0.00527 -0.00023 0.02680 0.02728 1.79523 A17 1.98338 -0.00083 0.00048 -0.00413 -0.00351 1.97988 A18 1.98711 -0.00499 -0.00094 -0.04224 -0.04396 1.94315 A19 2.01935 -0.00405 -0.00186 -0.04560 -0.05220 1.96715 A20 1.77460 0.00265 0.00258 0.03987 0.04393 1.81853 A21 2.00437 -0.00109 -0.00026 -0.01930 -0.02297 1.98140 A22 1.82665 -0.00016 0.00481 0.03731 0.04356 1.87021 A23 2.00905 0.00036 -0.00256 -0.02335 -0.02883 1.98022 A24 1.78246 0.00423 0.00038 0.04609 0.04654 1.82901 A25 2.02090 -0.00117 -0.00079 -0.00769 -0.00951 2.01139 A26 2.05661 0.00262 -0.00149 0.00740 0.00636 2.06297 A27 2.18954 -0.00134 0.00215 0.00391 0.00648 2.19602 A28 2.02873 0.00147 0.00030 0.00369 0.00215 2.03088 A29 2.07552 -0.00159 -0.00100 -0.00447 -0.00820 2.06732 A30 2.16469 0.00043 0.00208 0.01939 0.01889 2.18357 A31 1.86131 -0.00118 -0.00141 -0.00978 -0.01111 1.85021 A32 1.72807 -0.00103 0.00011 -0.01712 -0.01704 1.71103 A33 1.93125 0.00126 0.00191 0.01604 0.01791 1.94916 A34 2.00580 -0.00115 -0.00064 0.00263 0.00096 2.00675 D1 -0.03272 0.00030 0.00043 0.03135 0.03185 -0.00087 D2 -3.03686 -0.00160 -0.00501 -0.09475 -0.09983 -3.13669 D3 -3.11662 -0.00066 -0.00063 0.01140 0.01083 -3.10579 D4 0.16242 -0.00256 -0.00607 -0.11470 -0.12084 0.04157 D5 -0.09735 -0.00073 -0.00152 -0.03793 -0.03960 -0.13694 D6 -3.13222 -0.00034 -0.00129 -0.04547 -0.04725 3.10372 D7 2.92120 0.00053 0.00343 0.07402 0.07824 2.99944 D8 -0.11367 0.00093 0.00365 0.06647 0.07059 -0.04308 D9 -2.40030 0.00484 0.00387 0.09566 0.09950 -2.30080 D10 2.00775 -0.00156 0.00436 0.05891 0.06282 2.07057 D11 -0.10988 0.00125 0.00522 0.08401 0.08892 -0.02096 D12 0.86321 0.00337 -0.00105 -0.01605 -0.01730 0.84591 D13 -1.01192 -0.00303 -0.00056 -0.05280 -0.05398 -1.06590 D14 -3.12955 -0.00022 0.00030 -0.02770 -0.02787 3.12576 D15 0.03183 0.00057 0.00040 0.00362 0.00382 0.03565 D16 -3.10863 0.00030 0.00029 -0.00262 -0.00252 -3.11116 D17 3.05916 -0.00011 0.00009 0.01020 0.01049 3.06965 D18 -0.08130 -0.00038 -0.00001 0.00397 0.00415 -0.07715 D19 -0.66896 -0.00451 -0.00734 -0.11893 -0.12434 -0.79330 D20 1.29841 -0.00482 -0.00077 -0.06974 -0.07013 1.22828 D21 -3.07547 0.00119 0.00100 -0.00088 0.00002 -3.07545 D22 2.57483 -0.00402 -0.00712 -0.12583 -0.13137 2.44345 D23 -1.74099 -0.00433 -0.00055 -0.07664 -0.07716 -1.81815 D24 0.16832 0.00168 0.00122 -0.00778 -0.00701 0.16131 D25 -0.85499 -0.00221 0.00146 0.01103 0.01225 -0.84274 D26 2.45983 -0.00410 -0.00440 -0.10305 -0.10688 2.35295 D27 1.00996 0.00314 0.00093 0.04785 0.04898 1.05893 D28 -1.95841 0.00125 -0.00493 -0.06623 -0.07015 -2.02856 D29 -3.13486 0.00009 -0.00011 0.01204 0.01160 -3.12326 D30 0.17996 -0.00180 -0.00596 -0.10204 -0.10753 0.07243 D31 3.09474 -0.00153 0.00157 -0.00615 -0.00408 3.09066 D32 1.09034 -0.00213 -0.00013 -0.01368 -0.01344 1.07691 D33 1.04688 0.00055 0.00193 0.00316 0.00476 1.05164 D34 -0.95751 -0.00004 0.00023 -0.00436 -0.00461 -0.96212 D35 -1.08891 0.00071 0.00200 0.01256 0.01448 -1.07443 D36 -3.09330 0.00012 0.00030 0.00504 0.00511 -3.08819 D37 0.73021 0.00533 0.00808 0.11838 0.12480 0.85501 D38 -2.59282 0.00575 0.00748 0.13891 0.14501 -2.44781 D39 -1.20678 0.00412 0.00280 0.06863 0.07141 -1.13537 D40 1.75337 0.00454 0.00221 0.08916 0.09163 1.84500 D41 3.13475 -0.00101 0.00035 0.00169 0.00300 3.13775 D42 -0.18828 -0.00059 -0.00025 0.02222 0.02322 -0.16507 D43 -1.06155 0.00137 -0.00096 -0.00575 -0.00606 -1.06761 D44 1.04652 -0.00205 -0.00071 -0.02440 -0.02568 1.02084 D45 -3.13665 0.00010 -0.00164 -0.01554 -0.01688 3.12965 D46 0.03445 -0.00036 -0.00510 -0.05609 -0.06165 -0.02719 D47 2.99299 0.00143 0.00039 0.06173 0.06326 3.05625 D48 -2.90998 -0.00128 -0.00407 -0.07866 -0.08343 -2.99341 D49 0.04855 0.00050 0.00142 0.03916 0.04148 0.09003 D50 -0.03095 -0.00089 0.00091 0.01293 0.01374 -0.01722 D51 -1.98046 0.00051 0.00182 0.02673 0.02863 -1.95182 Item Value Threshold Converged? Maximum Force 0.024100 0.000450 NO RMS Force 0.004287 0.000300 NO Maximum Displacement 0.240116 0.001800 NO RMS Displacement 0.068572 0.001200 NO Predicted change in Energy=-7.003934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.502856 0.852999 -0.031316 2 6 0 -2.454854 0.080065 0.266019 3 6 0 -2.449989 -1.404241 0.184979 4 6 0 -3.520845 -2.167181 -0.048547 5 1 0 -4.454661 0.464337 -0.362888 6 6 0 -1.126597 0.628097 0.735578 7 6 0 -1.089462 -2.009935 0.536828 8 1 0 -4.509310 -1.769709 -0.235983 9 6 0 0.043300 -1.301499 -0.122323 10 6 0 0.029491 0.040704 -0.002474 11 1 0 0.861185 -1.893924 -0.508121 12 1 0 0.813297 0.708384 -0.353849 13 1 0 -3.478625 1.932141 0.002727 14 1 0 -3.488115 -3.248103 -0.074393 15 8 0 0.334608 0.263119 2.983110 16 16 0 -0.966514 -0.156236 2.470056 17 8 0 -0.957285 -1.783755 1.994279 18 1 0 -1.051115 -3.107874 0.417023 19 1 0 -1.099034 1.731289 0.789202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335718 0.000000 3 C 2.500089 1.486525 0.000000 4 C 3.020283 2.507070 1.335419 0.000000 5 H 1.080246 2.131295 2.794719 2.809930 0.000000 6 C 2.507053 1.511653 2.486951 3.763091 3.508484 7 C 3.787301 2.511122 1.530261 2.505797 4.272713 8 H 2.816636 2.809708 2.133442 1.081748 2.238314 9 C 4.150345 2.881024 2.514255 3.668512 4.838150 10 C 3.624656 2.499122 2.875905 4.181120 4.518516 11 H 5.178589 3.935993 3.418194 4.414529 5.817276 12 H 4.330602 3.385237 3.924609 5.210266 5.273616 13 H 1.079951 2.132514 3.496106 4.099860 1.800214 14 H 4.101355 3.501458 2.131854 1.081726 3.847031 15 O 4.915369 3.898357 4.285278 5.473739 5.845792 16 S 3.702492 2.669976 2.996630 4.112404 4.536281 17 O 4.187534 2.950156 2.376082 3.300302 4.779309 18 H 4.679803 3.486580 2.216542 2.683511 4.995306 19 H 2.687564 2.199662 3.467235 4.665304 3.767321 6 7 8 9 10 6 C 0.000000 7 C 2.645769 0.000000 8 H 4.258656 3.514300 0.000000 9 C 2.414123 1.489802 4.578034 0.000000 10 C 1.492076 2.397503 4.892120 1.347613 0.000000 11 H 3.443639 2.215942 5.378820 1.081085 2.165682 12 H 2.226316 3.435557 5.872391 2.164747 1.087939 13 H 2.787408 4.640402 3.850063 4.782888 3.985529 14 H 4.610612 2.767704 1.804051 4.032673 4.816116 15 O 2.705499 3.630296 6.161046 3.489499 3.009365 16 S 1.910292 2.681172 4.741028 3.008617 2.672867 17 O 2.725807 1.480808 4.194181 2.390344 2.879132 18 H 3.750287 1.105121 3.765132 2.179823 3.355179 19 H 1.104839 3.749739 4.993793 3.366542 2.181376 11 12 13 14 15 11 H 0.000000 12 H 2.607317 0.000000 13 H 5.808071 4.477200 0.000000 14 H 4.575841 5.850985 5.180827 0.000000 15 O 4.137488 3.400397 5.119479 6.024136 0.000000 16 S 3.902509 3.448149 4.093865 4.732053 1.460138 17 O 3.095314 3.854792 4.912364 3.581734 2.614664 18 H 2.446723 4.316723 5.609474 2.490005 4.457423 19 H 4.320611 2.451512 2.514227 5.589977 3.004012 16 17 18 19 16 S 0.000000 17 O 1.695661 0.000000 18 H 3.596424 2.061512 0.000000 19 H 2.530926 3.718581 4.853691 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 1.939926 1.971333 0.028647 2 6 0 1.122134 0.924709 0.169848 3 6 0 1.495331 -0.484287 -0.122057 4 6 0 2.633874 -0.876597 -0.699252 5 1 0 2.960819 1.887588 -0.314422 6 6 0 -0.307826 1.047377 0.644465 7 6 0 0.365591 -1.469689 0.185141 8 1 0 3.423899 -0.196251 -0.987642 9 6 0 -0.282574 -1.209514 1.501082 10 6 0 -0.640194 0.070782 1.722465 11 1 0 -0.558880 -2.058187 2.111126 12 1 0 -1.189797 0.425568 2.591761 13 1 0 1.661703 2.985104 0.275937 14 1 0 2.863423 -1.909800 -0.922707 15 8 0 -2.686927 0.386005 -0.461063 16 16 0 -1.280932 0.373189 -0.854785 17 8 0 -0.646606 -1.199342 -0.861358 18 1 0 0.649955 -2.527164 0.036221 19 1 0 -0.605517 2.084127 0.883631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6115638 0.9824503 0.8791949 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 350.6909006584 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\pm6_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999627 -0.008787 -0.019429 -0.017086 Ang= -3.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.313424395133E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9991 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 0.002038590 0.000734527 -0.001229899 2 6 0.006126569 -0.001538365 -0.000003404 3 6 -0.000130347 -0.000343638 0.003555470 4 6 0.002212576 0.001262551 -0.001774935 5 1 -0.000253119 -0.000087652 0.000208891 6 6 -0.002692134 -0.004759377 0.002063188 7 6 -0.006243088 -0.002283376 0.012107326 8 1 0.000234499 0.000031532 -0.000421993 9 6 0.006111203 0.008982126 0.003811388 10 6 -0.001699210 -0.001533886 -0.002219382 11 1 -0.000844326 0.001269595 -0.004359592 12 1 -0.001532056 -0.001339962 0.000177371 13 1 -0.000251312 0.000005432 0.001026257 14 1 0.000036438 0.000103585 0.000203604 15 8 -0.003121094 -0.001318646 -0.001582178 16 16 0.003021740 0.003707371 -0.001909503 17 8 -0.002365209 0.000299664 -0.014779051 18 1 -0.000651325 -0.001658113 0.003718648 19 1 0.000001606 -0.001533366 0.001407795 ------------------------------------------------------------------- Cartesian Forces: Max 0.014779051 RMS 0.003625315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013274019 RMS 0.002140551 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.47D-03 DEPred=-7.00D-03 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 2.4000D+00 1.4653D+00 Trust test= 7.81D-01 RLast= 4.88D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00713 0.00978 0.01079 0.01310 0.01966 Eigenvalues --- 0.02017 0.02359 0.02785 0.02835 0.02837 Eigenvalues --- 0.02874 0.04364 0.05042 0.05787 0.06552 Eigenvalues --- 0.07424 0.08831 0.11198 0.11428 0.12705 Eigenvalues --- 0.14394 0.15487 0.15830 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.17632 0.20660 0.21216 Eigenvalues --- 0.23419 0.24842 0.24963 0.26193 0.28112 Eigenvalues --- 0.30706 0.31819 0.34813 0.34953 0.35470 Eigenvalues --- 0.35999 0.36004 0.36054 0.36060 0.36714 Eigenvalues --- 0.38258 0.42424 0.45972 0.56386 0.62938 Eigenvalues --- 1.16643 RFO step: Lambda=-3.01300472D-03 EMin= 7.12651309D-03 Quartic linear search produced a step of -0.02351. Iteration 1 RMS(Cart)= 0.04552515 RMS(Int)= 0.00109921 Iteration 2 RMS(Cart)= 0.00166893 RMS(Int)= 0.00020788 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00020787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52414 -0.00083 -0.00004 0.00293 0.00289 2.52703 R2 2.04137 0.00019 -0.00002 0.00117 0.00115 2.04252 R3 2.04081 0.00003 -0.00001 0.00062 0.00061 2.04142 R4 2.80912 -0.00213 -0.00023 -0.00070 -0.00100 2.80813 R5 2.85661 -0.00652 -0.00092 -0.00989 -0.01088 2.84573 R6 2.52358 -0.00244 0.00010 -0.00577 -0.00567 2.51791 R7 2.89177 -0.00360 -0.00067 0.00194 0.00128 2.89305 R8 2.04421 -0.00013 0.00002 -0.00043 -0.00042 2.04379 R9 2.04417 -0.00011 0.00002 -0.00044 -0.00042 2.04375 R10 2.81962 -0.00316 -0.00033 -0.00425 -0.00458 2.81504 R11 3.60993 -0.00548 -0.00042 -0.02465 -0.02505 3.58488 R12 2.08784 -0.00146 0.00013 -0.00349 -0.00336 2.08448 R13 2.81532 0.00694 -0.00024 0.02045 0.02041 2.83573 R14 2.79832 -0.01327 -0.00190 -0.05859 -0.06060 2.73772 R15 2.08838 0.00122 -0.00050 0.00991 0.00941 2.09779 R16 2.54662 -0.00577 -0.00034 -0.00469 -0.00479 2.54183 R17 2.04295 0.00022 -0.00004 0.00080 0.00076 2.04372 R18 2.05591 -0.00198 0.00008 -0.00522 -0.00514 2.05077 R19 2.75926 -0.00372 0.00009 -0.00232 -0.00223 2.75703 R20 3.20434 0.00038 -0.00090 0.00825 0.00716 3.21150 A1 2.15488 0.00004 0.00000 0.00080 0.00061 2.15549 A2 2.15749 -0.00006 -0.00002 0.00068 0.00047 2.15796 A3 1.97031 0.00005 0.00000 -0.00039 -0.00058 1.96973 A4 2.17515 0.00089 -0.00010 0.00380 0.00371 2.17886 A5 2.15169 -0.00267 0.00013 -0.00980 -0.00966 2.14203 A6 1.95633 0.00178 -0.00020 0.00618 0.00562 1.96195 A7 2.18630 0.00040 -0.00013 0.00499 0.00468 2.19098 A8 1.96665 -0.00082 0.00039 -0.00638 -0.00641 1.96023 A9 2.12589 0.00045 -0.00027 0.00510 0.00464 2.13053 A10 2.15690 -0.00005 -0.00001 -0.00021 -0.00023 2.15667 A11 2.15412 -0.00006 0.00003 -0.00070 -0.00068 2.15344 A12 1.97216 0.00010 -0.00002 0.00087 0.00084 1.97299 A13 1.96540 -0.00081 0.00060 -0.02059 -0.02025 1.94515 A14 1.77912 -0.00011 -0.00065 0.01670 0.01629 1.79541 A15 1.98122 0.00043 -0.00046 0.01083 0.01045 1.99166 A16 1.79523 0.00149 -0.00064 0.01404 0.01346 1.80870 A17 1.97988 -0.00053 0.00008 0.00292 0.00321 1.98309 A18 1.94315 -0.00032 0.00103 -0.02322 -0.02232 1.92083 A19 1.96715 -0.00267 0.00123 -0.03631 -0.03523 1.93192 A20 1.81853 0.00066 -0.00103 0.01662 0.01591 1.83444 A21 1.98140 0.00052 0.00054 -0.00618 -0.00571 1.97569 A22 1.87021 -0.00009 -0.00102 0.02443 0.02350 1.89372 A23 1.98022 0.00243 0.00068 0.00973 0.01014 1.99037 A24 1.82901 -0.00091 -0.00109 -0.00191 -0.00317 1.82584 A25 2.01139 -0.00022 0.00022 0.00110 0.00068 2.01207 A26 2.06297 0.00201 -0.00015 0.01192 0.01092 2.07388 A27 2.19602 -0.00160 -0.00015 -0.00179 -0.00288 2.19315 A28 2.03088 0.00052 -0.00005 -0.00439 -0.00453 2.02635 A29 2.06732 0.00001 0.00019 -0.00315 -0.00300 2.06432 A30 2.18357 -0.00055 -0.00044 0.00900 0.00854 2.19211 A31 1.85021 0.00003 0.00026 -0.00374 -0.00331 1.84690 A32 1.71103 -0.00168 0.00040 -0.00687 -0.00674 1.70429 A33 1.94916 0.00065 -0.00042 0.00575 0.00523 1.95439 A34 2.00675 0.00247 -0.00002 0.01158 0.01111 2.01786 D1 -0.00087 -0.00001 -0.00075 0.01477 0.01401 0.01314 D2 -3.13669 0.00049 0.00235 -0.02449 -0.02213 3.12437 D3 -3.10579 -0.00115 -0.00025 -0.02464 -0.02491 -3.13070 D4 0.04157 -0.00064 0.00284 -0.06390 -0.06104 -0.01947 D5 -0.13694 0.00115 0.00093 0.04292 0.04375 -0.09320 D6 3.10372 0.00082 0.00111 0.00061 0.00163 3.10535 D7 2.99944 0.00068 -0.00184 0.07830 0.07658 3.07602 D8 -0.04308 0.00035 -0.00166 0.03598 0.03447 -0.00862 D9 -2.30080 0.00162 -0.00234 0.04391 0.04142 -2.25938 D10 2.07057 0.00027 -0.00148 0.02685 0.02542 2.09599 D11 -0.02096 0.00051 -0.00209 0.03890 0.03673 0.01578 D12 0.84591 0.00207 0.00041 0.00904 0.00934 0.85526 D13 -1.06590 0.00072 0.00127 -0.00802 -0.00666 -1.07256 D14 3.12576 0.00096 0.00066 0.00403 0.00465 3.13042 D15 0.03565 0.00025 -0.00009 -0.00794 -0.00813 0.02751 D16 -3.11116 0.00002 0.00006 -0.01738 -0.01742 -3.12858 D17 3.06965 0.00054 -0.00025 0.03742 0.03727 3.10692 D18 -0.07715 0.00031 -0.00010 0.02798 0.02798 -0.04917 D19 -0.79330 0.00002 0.00292 -0.05216 -0.04900 -0.84230 D20 1.22828 -0.00099 0.00165 -0.03096 -0.02932 1.19896 D21 -3.07545 -0.00144 0.00000 -0.02638 -0.02647 -3.10192 D22 2.44345 -0.00030 0.00309 -0.09283 -0.08948 2.35398 D23 -1.81815 -0.00130 0.00181 -0.07163 -0.06979 -1.88794 D24 0.16131 -0.00176 0.00016 -0.06706 -0.06695 0.09436 D25 -0.84274 -0.00150 -0.00029 -0.03299 -0.03315 -0.87588 D26 2.35295 -0.00110 0.00251 -0.06130 -0.05859 2.29436 D27 1.05893 -0.00116 -0.00115 -0.01442 -0.01550 1.04343 D28 -2.02856 -0.00076 0.00165 -0.04274 -0.04094 -2.06951 D29 -3.12326 -0.00088 -0.00027 -0.03200 -0.03222 3.12770 D30 0.07243 -0.00048 0.00253 -0.06031 -0.05767 0.01476 D31 3.09066 -0.00076 0.00010 -0.02809 -0.02791 3.06275 D32 1.07691 -0.00082 0.00032 -0.03056 -0.03003 1.04688 D33 1.05164 -0.00037 -0.00011 -0.01676 -0.01681 1.03483 D34 -0.96212 -0.00043 0.00011 -0.01923 -0.01892 -0.98104 D35 -1.07443 -0.00047 -0.00034 -0.01681 -0.01715 -1.09158 D36 -3.08819 -0.00053 -0.00012 -0.01929 -0.01927 -3.10746 D37 0.85501 0.00028 -0.00293 0.03028 0.02718 0.88219 D38 -2.44781 0.00129 -0.00341 0.10010 0.09688 -2.35093 D39 -1.13537 0.00094 -0.00168 0.01476 0.01317 -1.12220 D40 1.84500 0.00195 -0.00215 0.08458 0.08287 1.92786 D41 3.13775 0.00078 -0.00007 -0.00347 -0.00380 3.13395 D42 -0.16507 0.00179 -0.00055 0.06635 0.06590 -0.09917 D43 -1.06761 0.00091 0.00014 -0.02184 -0.02175 -1.08935 D44 1.02084 -0.00186 0.00060 -0.04374 -0.04301 0.97783 D45 3.12965 0.00044 0.00040 -0.02147 -0.02104 3.10861 D46 -0.02719 0.00044 0.00145 0.01014 0.01159 -0.01560 D47 3.05625 0.00003 -0.00149 0.04011 0.03871 3.09496 D48 -2.99341 -0.00106 0.00196 -0.06729 -0.06507 -3.05848 D49 0.09003 -0.00146 -0.00098 -0.03732 -0.03795 0.05208 D50 -0.01722 -0.00035 -0.00032 0.03646 0.03634 0.01912 D51 -1.95182 0.00022 -0.00067 0.04220 0.04171 -1.91011 Item Value Threshold Converged? Maximum Force 0.013274 0.000450 NO RMS Force 0.002141 0.000300 NO Maximum Displacement 0.203796 0.001800 NO RMS Displacement 0.045776 0.001200 NO Predicted change in Energy=-1.670853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.489276 0.853573 -0.024547 2 6 0 -2.453088 0.072198 0.297933 3 6 0 -2.450084 -1.411408 0.213733 4 6 0 -3.499890 -2.171642 -0.094958 5 1 0 -4.439339 0.471778 -0.370758 6 6 0 -1.129557 0.623824 0.758040 7 6 0 -1.097533 -2.013013 0.604180 8 1 0 -4.474125 -1.773359 -0.343827 9 6 0 0.021230 -1.306220 -0.103370 10 6 0 0.002668 0.035540 -0.010760 11 1 0 0.804781 -1.895917 -0.559354 12 1 0 0.749343 0.707491 -0.421446 13 1 0 -3.466941 1.931976 0.034939 14 1 0 -3.461267 -3.251718 -0.134911 15 8 0 0.385707 0.276492 2.953400 16 16 0 -0.935502 -0.130938 2.487612 17 8 0 -0.970871 -1.766143 2.026101 18 1 0 -1.066517 -3.118504 0.508003 19 1 0 -1.097122 1.724670 0.819893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337245 0.000000 3 C 2.503365 1.485996 0.000000 4 C 3.026053 2.506986 1.332419 0.000000 5 H 1.080856 2.133542 2.800920 2.818918 0.000000 6 C 2.496697 1.505896 2.486408 3.763072 3.500279 7 C 3.785901 2.505877 1.530937 2.507045 4.276955 8 H 2.823587 2.811144 2.130405 1.081526 2.245568 9 C 4.122448 2.860653 2.493795 3.625923 4.809309 10 C 3.586508 2.475354 2.856580 4.140852 4.477871 11 H 5.126855 3.901555 3.380319 4.338419 5.756938 12 H 4.259667 3.343153 3.889668 5.143149 5.194281 13 H 1.080273 2.134441 3.499169 4.105806 1.800646 14 H 4.106870 3.500313 2.128564 1.081504 3.857028 15 O 4.921045 3.892557 4.289113 5.512142 5.862527 16 S 3.715100 2.671895 3.017298 4.172556 4.561843 17 O 4.172581 2.926265 2.366133 3.325546 4.773205 18 H 4.683030 3.485296 2.216987 2.679816 5.003826 19 H 2.682217 2.200398 3.468850 4.668136 3.762685 6 7 8 9 10 6 C 0.000000 7 C 2.641515 0.000000 8 H 4.259898 3.515327 0.000000 9 C 2.406535 1.500605 4.525954 0.000000 10 C 1.489653 2.405237 4.839910 1.345081 0.000000 11 H 3.438937 2.233008 5.284725 1.081488 2.162144 12 H 2.220013 3.444416 5.783188 2.164798 1.085221 13 H 2.774437 4.636924 3.858419 4.761553 3.954333 14 H 4.610212 2.769094 1.804181 3.989203 4.777062 15 O 2.690032 3.600093 6.220254 3.461454 2.998503 16 S 1.897034 2.667541 4.820420 3.001635 2.673900 17 O 2.710184 1.448740 4.229586 2.393834 2.888363 18 H 3.751201 1.110101 3.761227 2.200305 3.370499 19 H 1.103060 3.743902 4.999460 3.359974 2.180065 11 12 13 14 15 11 H 0.000000 12 H 2.607647 0.000000 13 H 5.766590 4.414148 0.000000 14 H 4.496389 5.786767 5.186479 0.000000 15 O 4.151437 3.421634 5.108908 6.065075 0.000000 16 S 3.927816 3.464720 4.084042 4.795454 1.458955 17 O 3.139166 3.881815 4.885813 3.616487 2.621554 18 H 2.477040 4.335834 5.611878 2.483126 4.428873 19 H 4.316042 2.446428 2.505029 5.591535 2.974534 16 17 18 19 16 S 0.000000 17 O 1.699452 0.000000 18 H 3.586303 2.035350 0.000000 19 H 2.500138 3.695491 4.853303 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 1.913129 1.989165 -0.010043 2 6 0 1.105417 0.931948 0.124557 3 6 0 1.497501 -0.475744 -0.145367 4 6 0 2.665199 -0.871023 -0.650912 5 1 0 2.938631 1.917759 -0.343953 6 6 0 -0.314573 1.049032 0.612042 7 6 0 0.364265 -1.461679 0.150403 8 1 0 3.470324 -0.192453 -0.897924 9 6 0 -0.238991 -1.187679 1.496814 10 6 0 -0.591201 0.091317 1.718986 11 1 0 -0.433350 -2.019451 2.160136 12 1 0 -1.076925 0.466437 2.614006 13 1 0 1.610294 3.004406 0.201067 14 1 0 2.909904 -1.906553 -0.844430 15 8 0 -2.706634 0.337279 -0.391813 16 16 0 -1.318506 0.355507 -0.840501 17 8 0 -0.637073 -1.201173 -0.863650 18 1 0 0.654195 -2.521473 -0.008031 19 1 0 -0.631795 2.082352 0.831959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6342420 0.9816494 0.8746047 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 351.0835157576 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\pm6_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.005580 -0.005997 -0.005724 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.332757570184E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9990 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 0.001134980 -0.000830305 0.001847335 2 6 0.000294220 0.000436239 -0.003063044 3 6 0.000781251 0.001910188 0.001811358 4 6 -0.000305852 -0.000322224 -0.002323595 5 1 0.000212552 -0.000049932 0.000075933 6 6 -0.001666417 -0.002402164 0.005104808 7 6 -0.003422823 -0.003986059 -0.000621035 8 1 -0.000148087 -0.000057521 0.000091896 9 6 0.003878881 0.003866062 0.001013762 10 6 -0.000036166 -0.001528742 -0.002793123 11 1 -0.001134893 0.000674123 -0.001712068 12 1 0.000179281 -0.001084984 0.000266234 13 1 0.000222206 -0.000250057 -0.000274109 14 1 -0.000207221 -0.000110919 0.000352816 15 8 -0.002101529 -0.001366501 -0.000602304 16 16 0.001918741 0.002841262 -0.000444540 17 8 0.000325582 0.001690102 -0.001010832 18 1 0.000484136 0.000299655 0.002305041 19 1 -0.000408842 0.000271776 -0.000024532 ------------------------------------------------------------------- Cartesian Forces: Max 0.005104808 RMS 0.001710708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003045811 RMS 0.000789069 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.93D-03 DEPred=-1.67D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 2.4643D+00 9.4688D-01 Trust test= 1.16D+00 RLast= 3.16D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00680 0.00985 0.01122 0.01222 0.01925 Eigenvalues --- 0.01964 0.02317 0.02816 0.02834 0.02846 Eigenvalues --- 0.02910 0.04548 0.05031 0.05770 0.06376 Eigenvalues --- 0.07389 0.08714 0.10547 0.11314 0.12492 Eigenvalues --- 0.14237 0.15510 0.15997 0.16000 0.16000 Eigenvalues --- 0.16017 0.16065 0.17708 0.20552 0.21113 Eigenvalues --- 0.23538 0.24889 0.25101 0.26037 0.28192 Eigenvalues --- 0.30793 0.32211 0.34934 0.34960 0.35873 Eigenvalues --- 0.35993 0.36022 0.36049 0.36135 0.36635 Eigenvalues --- 0.38250 0.40429 0.46444 0.56916 0.62360 Eigenvalues --- 1.16062 RFO step: Lambda=-6.04565416D-04 EMin= 6.80265232D-03 Quartic linear search produced a step of 0.33804. Iteration 1 RMS(Cart)= 0.03500640 RMS(Int)= 0.00048985 Iteration 2 RMS(Cart)= 0.00075325 RMS(Int)= 0.00015990 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00015990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52703 -0.00227 0.00098 -0.00345 -0.00248 2.52455 R2 2.04252 -0.00019 0.00039 -0.00060 -0.00022 2.04231 R3 2.04142 -0.00026 0.00021 -0.00080 -0.00059 2.04083 R4 2.80813 -0.00107 -0.00034 -0.00219 -0.00256 2.80556 R5 2.84573 -0.00118 -0.00368 0.00110 -0.00259 2.84314 R6 2.51791 0.00124 -0.00192 0.00340 0.00149 2.51939 R7 2.89305 -0.00011 0.00043 0.00043 0.00085 2.89390 R8 2.04379 0.00009 -0.00014 0.00039 0.00025 2.04404 R9 2.04375 0.00009 -0.00014 0.00038 0.00024 2.04399 R10 2.81504 0.00149 -0.00155 0.00889 0.00738 2.82242 R11 3.58488 -0.00190 -0.00847 -0.01497 -0.02346 3.56142 R12 2.08448 0.00026 -0.00114 0.00180 0.00066 2.08514 R13 2.83573 0.00305 0.00690 0.00497 0.01199 2.84773 R14 2.73772 -0.00038 -0.02048 0.01094 -0.00961 2.72811 R15 2.09779 -0.00048 0.00318 -0.00246 0.00072 2.09850 R16 2.54183 -0.00279 -0.00162 -0.00433 -0.00576 2.53607 R17 2.04372 -0.00047 0.00026 -0.00178 -0.00152 2.04219 R18 2.05077 -0.00065 -0.00174 -0.00134 -0.00308 2.04769 R19 2.75703 -0.00248 -0.00076 -0.00252 -0.00328 2.75375 R20 3.21150 -0.00002 0.00242 -0.00215 0.00011 3.21161 A1 2.15549 -0.00008 0.00021 -0.00048 -0.00035 2.15514 A2 2.15796 -0.00009 0.00016 -0.00047 -0.00039 2.15758 A3 1.96973 0.00017 -0.00019 0.00099 0.00072 1.97045 A4 2.17886 0.00009 0.00125 -0.00008 0.00122 2.18008 A5 2.14203 -0.00068 -0.00326 -0.00124 -0.00446 2.13757 A6 1.96195 0.00059 0.00190 0.00182 0.00343 1.96538 A7 2.19098 -0.00021 0.00158 -0.00044 0.00104 2.19201 A8 1.96023 -0.00021 -0.00217 -0.00077 -0.00338 1.95685 A9 2.13053 0.00042 0.00157 0.00201 0.00347 2.13400 A10 2.15667 0.00005 -0.00008 0.00051 0.00039 2.15706 A11 2.15344 0.00009 -0.00023 0.00089 0.00061 2.15405 A12 1.97299 -0.00014 0.00028 -0.00116 -0.00093 1.97207 A13 1.94515 -0.00101 -0.00685 -0.00881 -0.01590 1.92924 A14 1.79541 0.00077 0.00551 0.00728 0.01298 1.80839 A15 1.99166 -0.00007 0.00353 -0.00409 -0.00053 1.99114 A16 1.80870 0.00094 0.00455 0.00897 0.01362 1.82231 A17 1.98309 0.00005 0.00109 0.00137 0.00255 1.98564 A18 1.92083 -0.00050 -0.00754 -0.00265 -0.01030 1.91053 A19 1.93192 -0.00095 -0.01191 -0.00829 -0.02038 1.91154 A20 1.83444 0.00012 0.00538 0.00274 0.00828 1.84272 A21 1.97569 0.00076 -0.00193 0.01088 0.00899 1.98468 A22 1.89372 -0.00031 0.00795 -0.00314 0.00491 1.89863 A23 1.99037 0.00061 0.00343 0.00647 0.00986 2.00023 A24 1.82584 -0.00026 -0.00107 -0.00963 -0.01082 1.81501 A25 2.01207 -0.00011 0.00023 -0.00025 -0.00061 2.01146 A26 2.07388 0.00063 0.00369 0.00346 0.00646 2.08034 A27 2.19315 -0.00048 -0.00097 -0.00094 -0.00263 2.19051 A28 2.02635 0.00023 -0.00153 0.00007 -0.00151 2.02484 A29 2.06432 0.00074 -0.00101 0.00695 0.00589 2.07021 A30 2.19211 -0.00099 0.00289 -0.00750 -0.00465 2.18746 A31 1.84690 0.00069 -0.00112 0.00677 0.00578 1.85268 A32 1.70429 -0.00057 -0.00228 -0.00603 -0.00854 1.69575 A33 1.95439 -0.00026 0.00177 -0.00447 -0.00272 1.95166 A34 2.01786 0.00080 0.00375 0.00966 0.01312 2.03097 D1 0.01314 -0.00029 0.00473 -0.01677 -0.01202 0.00112 D2 3.12437 0.00030 -0.00748 0.00588 -0.00161 3.12276 D3 -3.13070 -0.00002 -0.00842 0.00491 -0.00349 -3.13419 D4 -0.01947 0.00057 -0.02063 0.02756 0.00692 -0.01255 D5 -0.09320 0.00045 0.01479 0.05405 0.06879 -0.02440 D6 3.10535 0.00035 0.00055 0.03806 0.03860 -3.13924 D7 3.07602 -0.00006 0.02589 0.03348 0.05940 3.13542 D8 -0.00862 -0.00017 0.01165 0.01749 0.02920 0.02059 D9 -2.25938 0.00048 0.01400 -0.02444 -0.01057 -2.26995 D10 2.09599 -0.00059 0.00859 -0.03493 -0.02629 2.06970 D11 0.01578 -0.00045 0.01242 -0.03429 -0.02187 -0.00610 D12 0.85526 0.00100 0.00316 -0.00436 -0.00134 0.85392 D13 -1.07256 -0.00007 -0.00225 -0.01484 -0.01706 -1.08962 D14 3.13042 0.00007 0.00157 -0.01420 -0.01265 3.11777 D15 0.02751 -0.00016 -0.00275 -0.01544 -0.01827 0.00924 D16 -3.12858 0.00029 -0.00589 0.00668 0.00071 -3.12786 D17 3.10692 -0.00006 0.01260 0.00192 0.01460 3.12152 D18 -0.04917 0.00039 0.00946 0.02404 0.03358 -0.01558 D19 -0.84230 -0.00026 -0.01656 -0.01911 -0.03553 -0.87783 D20 1.19896 -0.00104 -0.00991 -0.02538 -0.03527 1.16369 D21 -3.10192 -0.00091 -0.00895 -0.03000 -0.03891 -3.14084 D22 2.35398 -0.00034 -0.03025 -0.03438 -0.06448 2.28949 D23 -1.88794 -0.00112 -0.02359 -0.04065 -0.06423 -1.95217 D24 0.09436 -0.00099 -0.02263 -0.04526 -0.06787 0.02649 D25 -0.87588 -0.00108 -0.01120 -0.01413 -0.02520 -0.90108 D26 2.29436 -0.00058 -0.01981 0.00314 -0.01649 2.27787 D27 1.04343 -0.00012 -0.00524 -0.00477 -0.00999 1.03345 D28 -2.06951 0.00037 -0.01384 0.01250 -0.00127 -2.07078 D29 3.12770 -0.00010 -0.01089 -0.00154 -0.01238 3.11532 D30 0.01476 0.00040 -0.01949 0.01574 -0.00367 0.01109 D31 3.06275 -0.00063 -0.00944 -0.01110 -0.02047 3.04228 D32 1.04688 -0.00033 -0.01015 -0.00592 -0.01592 1.03096 D33 1.03483 -0.00017 -0.00568 -0.00759 -0.01329 1.02154 D34 -0.98104 0.00013 -0.00640 -0.00242 -0.00874 -0.98978 D35 -1.09158 -0.00052 -0.00580 -0.01306 -0.01885 -1.11043 D36 -3.10746 -0.00021 -0.00651 -0.00788 -0.01430 -3.12175 D37 0.88219 0.00013 0.00919 0.00111 0.01015 0.89234 D38 -2.35093 0.00060 0.03275 0.02647 0.05935 -2.29158 D39 -1.12220 0.00069 0.00445 0.00413 0.00855 -1.11366 D40 1.92786 0.00116 0.02801 0.02948 0.05774 1.98561 D41 3.13395 0.00085 -0.00128 0.01437 0.01291 -3.13633 D42 -0.09917 0.00133 0.02228 0.03972 0.06211 -0.03706 D43 -1.08935 0.00068 -0.00735 -0.00002 -0.00731 -1.09666 D44 0.97783 -0.00052 -0.01454 -0.00975 -0.02425 0.95358 D45 3.10861 -0.00011 -0.00711 -0.00915 -0.01621 3.09241 D46 -0.01560 0.00056 0.00392 0.01452 0.01840 0.00280 D47 3.09496 0.00005 0.01309 -0.00391 0.00923 3.10419 D48 -3.05848 -0.00002 -0.02200 -0.01310 -0.03492 -3.09340 D49 0.05208 -0.00052 -0.01283 -0.03152 -0.04409 0.00799 D50 0.01912 -0.00011 0.01228 0.00803 0.02048 0.03960 D51 -1.91011 -0.00052 0.01410 0.00468 0.01891 -1.89120 Item Value Threshold Converged? Maximum Force 0.003046 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.167659 0.001800 NO RMS Displacement 0.035059 0.001200 NO Predicted change in Energy=-4.627794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.491083 0.849832 0.007187 2 6 0 -2.451697 0.067342 0.310681 3 6 0 -2.448857 -1.414536 0.220213 4 6 0 -3.482636 -2.171422 -0.148383 5 1 0 -4.442575 0.470264 -0.337187 6 6 0 -1.129055 0.621551 0.765729 7 6 0 -1.104763 -2.015382 0.641568 8 1 0 -4.446363 -1.770838 -0.432549 9 6 0 0.011201 -1.316374 -0.091179 10 6 0 -0.010948 0.023779 -0.023715 11 1 0 0.770399 -1.907610 -0.583044 12 1 0 0.727467 0.685526 -0.460759 13 1 0 -3.468011 1.927448 0.074443 14 1 0 -3.445095 -3.251590 -0.190276 15 8 0 0.413657 0.294718 2.937442 16 16 0 -0.918505 -0.096854 2.495284 17 8 0 -0.980667 -1.736515 2.052583 18 1 0 -1.073139 -3.123873 0.583141 19 1 0 -1.096713 1.723213 0.818723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335935 0.000000 3 C 2.501795 1.484639 0.000000 4 C 3.025268 2.507117 1.333206 0.000000 5 H 1.080742 2.132059 2.799657 2.817025 0.000000 6 C 2.491319 1.504526 2.486989 3.765055 3.495529 7 C 3.782382 2.502290 1.531386 2.510508 4.275206 8 H 2.823799 2.812470 2.131451 1.081660 2.243133 9 C 4.119237 2.853424 2.481630 3.597398 4.805072 10 C 3.576962 2.463934 2.841065 4.109387 4.465079 11 H 5.109999 3.883437 3.354393 4.283320 5.734965 12 H 4.247603 3.329318 3.868206 5.097518 5.175997 13 H 1.079959 2.132767 3.496967 4.104948 1.800722 14 H 4.106430 3.500443 2.129732 1.081632 3.856001 15 O 4.913404 3.893819 4.301031 5.548447 5.859778 16 S 3.702026 2.673972 3.042073 4.227005 4.556707 17 O 4.144276 2.907241 2.369986 3.360543 4.750335 18 H 4.687057 3.486905 2.223994 2.692204 5.011778 19 H 2.674769 2.199091 3.468714 4.668630 3.755103 6 7 8 9 10 6 C 0.000000 7 C 2.639966 0.000000 8 H 4.261916 3.518497 0.000000 9 C 2.406248 1.506952 4.493657 0.000000 10 C 1.493559 2.407739 4.802156 1.342032 0.000000 11 H 3.438571 2.242213 5.220725 1.080681 2.157223 12 H 2.225992 3.444864 5.727394 2.158061 1.083593 13 H 2.766578 4.631682 3.858954 4.759698 3.947768 14 H 4.612939 2.774406 1.803846 3.962432 4.748594 15 O 2.683863 3.593494 6.264436 3.454003 3.003689 16 S 1.884622 2.674267 4.880595 3.006888 2.680218 17 O 2.690444 1.443652 4.264753 2.399174 2.889637 18 H 3.750289 1.110480 3.773721 2.213042 3.377016 19 H 1.103410 3.742799 4.999423 3.360727 2.185558 11 12 13 14 15 11 H 0.000000 12 H 2.596372 0.000000 13 H 5.753614 4.408043 0.000000 14 H 4.441953 5.743197 5.185849 0.000000 15 O 4.167893 3.434964 5.092142 6.103187 0.000000 16 S 3.950612 3.472684 4.056876 4.852654 1.457220 17 O 3.168917 3.885986 4.850210 3.660503 2.617827 18 H 2.497582 4.340902 5.613379 2.498132 4.409089 19 H 4.316704 2.457947 2.493736 5.593000 2.968297 16 17 18 19 16 S 0.000000 17 O 1.699510 0.000000 18 H 3.583720 2.023011 0.000000 19 H 2.480979 3.674996 4.852865 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 1.875519 2.008674 -0.008702 2 6 0 1.092532 0.934703 0.126360 3 6 0 1.506655 -0.460802 -0.165570 4 6 0 2.700497 -0.835835 -0.625490 5 1 0 2.899934 1.960552 -0.349672 6 6 0 -0.323791 1.025246 0.625787 7 6 0 0.376383 -1.462602 0.087466 8 1 0 3.507538 -0.144912 -0.828714 9 6 0 -0.205775 -1.229515 1.457746 10 6 0 -0.556763 0.038468 1.722468 11 1 0 -0.345156 -2.070965 2.121377 12 1 0 -1.019297 0.382104 2.640155 13 1 0 1.554331 3.014935 0.216215 14 1 0 2.960905 -1.863914 -0.838020 15 8 0 -2.721633 0.306790 -0.342353 16 16 0 -1.345515 0.372724 -0.817160 17 8 0 -0.632156 -1.167465 -0.902421 18 1 0 0.658132 -2.516105 -0.122098 19 1 0 -0.649372 2.050106 0.873116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6489181 0.9792707 0.8700162 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 351.1795256664 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\pm6_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.011210 -0.003877 -0.005933 Ang= -1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.338312301880E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9990 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 -0.000335727 0.000018129 0.000583327 2 6 -0.000714977 0.000285482 -0.001300892 3 6 0.000165117 -0.000120384 0.000173704 4 6 0.000209735 0.000055347 -0.000252540 5 1 -0.000043254 -0.000002493 0.000242380 6 6 0.000584127 -0.000904688 0.002104905 7 6 -0.001036316 -0.002174832 -0.002086884 8 1 0.000088157 -0.000004409 -0.000155873 9 6 0.000382715 -0.001026513 -0.000521400 10 6 0.000242195 0.001501031 0.000434385 11 1 -0.000596964 -0.000153150 -0.000283017 12 1 0.000168138 0.000057861 0.000037179 13 1 0.000028634 -0.000025463 -0.000198532 14 1 0.000041090 0.000076107 -0.000085034 15 8 -0.000607278 -0.000671608 -0.000048577 16 16 0.000593661 0.000562557 -0.000158080 17 8 0.000458277 0.001023602 0.001458737 18 1 0.000505472 0.000908532 0.000972487 19 1 -0.000132802 0.000594892 -0.000916275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002174832 RMS 0.000742490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001401219 RMS 0.000329539 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -5.55D-04 DEPred=-4.63D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 2.4643D+00 6.9072D-01 Trust test= 1.20D+00 RLast= 2.30D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00546 0.00936 0.01071 0.01276 0.01919 Eigenvalues --- 0.01959 0.02400 0.02825 0.02836 0.02859 Eigenvalues --- 0.02929 0.04439 0.05115 0.05689 0.06335 Eigenvalues --- 0.07383 0.08618 0.10404 0.11209 0.12369 Eigenvalues --- 0.14095 0.15645 0.16000 0.16000 0.16002 Eigenvalues --- 0.16017 0.16099 0.17732 0.20460 0.21110 Eigenvalues --- 0.23623 0.24947 0.25127 0.27036 0.28276 Eigenvalues --- 0.30747 0.32214 0.34927 0.34960 0.35858 Eigenvalues --- 0.36002 0.36026 0.36059 0.36212 0.36711 Eigenvalues --- 0.38255 0.43423 0.46833 0.56912 0.63364 Eigenvalues --- 1.15792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.75674627D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34815 -0.34815 Iteration 1 RMS(Cart)= 0.03098213 RMS(Int)= 0.00028110 Iteration 2 RMS(Cart)= 0.00046822 RMS(Int)= 0.00005888 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52455 0.00012 -0.00086 0.00080 -0.00006 2.52449 R2 2.04231 -0.00004 -0.00007 0.00001 -0.00006 2.04224 R3 2.04083 -0.00004 -0.00021 0.00002 -0.00019 2.04064 R4 2.80556 0.00038 -0.00089 0.00120 0.00031 2.80588 R5 2.84314 0.00092 -0.00090 0.00370 0.00283 2.84597 R6 2.51939 -0.00020 0.00052 -0.00139 -0.00087 2.51852 R7 2.89390 0.00005 0.00030 -0.00135 -0.00108 2.89282 R8 2.04404 -0.00004 0.00009 -0.00022 -0.00013 2.04391 R9 2.04399 -0.00007 0.00008 -0.00033 -0.00025 2.04374 R10 2.82242 0.00010 0.00257 -0.00111 0.00150 2.82392 R11 3.56142 -0.00002 -0.00817 -0.00333 -0.01151 3.54991 R12 2.08514 0.00055 0.00023 0.00142 0.00165 2.08679 R13 2.84773 0.00014 0.00418 0.00044 0.00462 2.85235 R14 2.72811 0.00140 -0.00335 0.00353 0.00017 2.72828 R15 2.09850 -0.00094 0.00025 -0.00261 -0.00236 2.09615 R16 2.53607 0.00129 -0.00201 0.00436 0.00241 2.53848 R17 2.04219 -0.00021 -0.00053 -0.00052 -0.00105 2.04114 R18 2.04769 0.00013 -0.00107 0.00033 -0.00074 2.04695 R19 2.75375 -0.00075 -0.00114 -0.00052 -0.00167 2.75208 R20 3.21161 -0.00027 0.00004 -0.00132 -0.00134 3.21026 A1 2.15514 -0.00003 -0.00012 -0.00011 -0.00024 2.15490 A2 2.15758 0.00005 -0.00013 0.00047 0.00033 2.15791 A3 1.97045 -0.00002 0.00025 -0.00032 -0.00008 1.97037 A4 2.18008 0.00002 0.00042 0.00008 0.00050 2.18058 A5 2.13757 0.00025 -0.00155 0.00054 -0.00101 2.13657 A6 1.96538 -0.00027 0.00119 -0.00036 0.00065 1.96604 A7 2.19201 -0.00014 0.00036 0.00050 0.00086 2.19287 A8 1.95685 0.00034 -0.00118 0.00010 -0.00137 1.95549 A9 2.13400 -0.00020 0.00121 -0.00041 0.00080 2.13480 A10 2.15706 0.00001 0.00013 -0.00002 0.00009 2.15715 A11 2.15405 -0.00002 0.00021 -0.00029 -0.00010 2.15395 A12 1.97207 0.00001 -0.00032 0.00036 0.00001 1.97208 A13 1.92924 -0.00010 -0.00554 0.00254 -0.00310 1.92615 A14 1.80839 0.00016 0.00452 -0.00016 0.00439 1.81278 A15 1.99114 -0.00013 -0.00018 -0.00365 -0.00384 1.98730 A16 1.82231 0.00014 0.00474 -0.00135 0.00344 1.82575 A17 1.98564 -0.00024 0.00089 -0.00455 -0.00368 1.98195 A18 1.91053 0.00025 -0.00359 0.00807 0.00447 1.91500 A19 1.91154 -0.00017 -0.00710 -0.00615 -0.01335 1.89820 A20 1.84272 -0.00002 0.00288 0.00264 0.00555 1.84827 A21 1.98468 0.00042 0.00313 0.00505 0.00827 1.99295 A22 1.89863 -0.00009 0.00171 0.00252 0.00428 1.90291 A23 2.00023 -0.00006 0.00343 0.00063 0.00413 2.00436 A24 1.81501 -0.00009 -0.00377 -0.00427 -0.00809 1.80692 A25 2.01146 -0.00007 -0.00021 -0.00082 -0.00126 2.01020 A26 2.08034 -0.00029 0.00225 -0.00225 -0.00017 2.08017 A27 2.19051 0.00036 -0.00092 0.00311 0.00202 2.19253 A28 2.02484 -0.00011 -0.00053 -0.00002 -0.00054 2.02429 A29 2.07021 0.00008 0.00205 -0.00091 0.00112 2.07133 A30 2.18746 0.00003 -0.00162 0.00120 -0.00043 2.18704 A31 1.85268 0.00042 0.00201 0.00373 0.00580 1.85847 A32 1.69575 0.00024 -0.00297 -0.00104 -0.00413 1.69162 A33 1.95166 -0.00036 -0.00095 -0.00250 -0.00342 1.94824 A34 2.03097 0.00003 0.00457 0.00241 0.00687 2.03784 D1 0.00112 0.00009 -0.00418 0.00045 -0.00372 -0.00260 D2 3.12276 0.00032 -0.00056 0.01717 0.01659 3.13935 D3 -3.13419 0.00005 -0.00122 -0.00686 -0.00806 3.14094 D4 -0.01255 0.00028 0.00241 0.00986 0.01225 -0.00030 D5 -0.02440 0.00027 0.02395 0.04154 0.06551 0.04111 D6 -3.13924 0.00025 0.01344 0.03359 0.04706 -3.09218 D7 3.13542 0.00006 0.02068 0.02626 0.04695 -3.10081 D8 0.02059 0.00004 0.01017 0.01831 0.02850 0.04908 D9 -2.26995 -0.00001 -0.00368 -0.02763 -0.03133 -2.30127 D10 2.06970 -0.00021 -0.00915 -0.02704 -0.03618 2.03352 D11 -0.00610 -0.00055 -0.00762 -0.03482 -0.04241 -0.04851 D12 0.85392 0.00019 -0.00047 -0.01277 -0.01328 0.84064 D13 -1.08962 -0.00001 -0.00594 -0.01219 -0.01813 -1.10775 D14 3.11777 -0.00035 -0.00440 -0.01997 -0.02437 3.09340 D15 0.00924 0.00013 -0.00636 0.00465 -0.00173 0.00751 D16 -3.12786 -0.00010 0.00025 -0.01013 -0.00991 -3.13777 D17 3.12152 0.00017 0.00508 0.01337 0.01847 3.14000 D18 -0.01558 -0.00006 0.01169 -0.00142 0.01030 -0.00528 D19 -0.87783 -0.00024 -0.01237 -0.01683 -0.02915 -0.90698 D20 1.16369 -0.00044 -0.01228 -0.01549 -0.02777 1.13592 D21 -3.14084 -0.00035 -0.01355 -0.01653 -0.03003 3.11232 D22 2.28949 -0.00026 -0.02245 -0.02449 -0.04689 2.24260 D23 -1.95217 -0.00047 -0.02236 -0.02314 -0.04552 -1.99769 D24 0.02649 -0.00038 -0.02363 -0.02419 -0.04777 -0.02129 D25 -0.90108 -0.00011 -0.00877 0.00691 -0.00180 -0.90288 D26 2.27787 -0.00015 -0.00574 -0.00058 -0.00627 2.27160 D27 1.03345 0.00010 -0.00348 0.00712 0.00365 1.03710 D28 -2.07078 0.00006 -0.00044 -0.00037 -0.00082 -2.07160 D29 3.11532 0.00037 -0.00431 0.01362 0.00933 3.12465 D30 0.01109 0.00033 -0.00128 0.00613 0.00486 0.01595 D31 3.04228 -0.00026 -0.00713 -0.00634 -0.01348 3.02880 D32 1.03096 -0.00008 -0.00554 -0.00428 -0.00981 1.02115 D33 1.02154 -0.00027 -0.00463 -0.00856 -0.01320 1.00834 D34 -0.98978 -0.00009 -0.00304 -0.00650 -0.00952 -0.99930 D35 -1.11043 -0.00020 -0.00656 -0.00663 -0.01320 -1.12363 D36 -3.12175 -0.00002 -0.00498 -0.00457 -0.00953 -3.13128 D37 0.89234 0.00020 0.00353 0.01075 0.01420 0.90654 D38 -2.29158 0.00016 0.02066 0.01186 0.03250 -2.25908 D39 -1.11366 0.00036 0.00298 0.00954 0.01249 -1.10117 D40 1.98561 0.00033 0.02010 0.01065 0.03079 2.01639 D41 -3.13633 0.00058 0.00449 0.01281 0.01726 -3.11907 D42 -0.03706 0.00054 0.02162 0.01392 0.03555 -0.00151 D43 -1.09666 0.00020 -0.00254 -0.00411 -0.00658 -1.10324 D44 0.95358 -0.00005 -0.00844 -0.00864 -0.01709 0.93648 D45 3.09241 -0.00022 -0.00564 -0.00901 -0.01462 3.07779 D46 0.00280 -0.00007 0.00641 -0.00674 -0.00036 0.00244 D47 3.10419 -0.00002 0.00321 0.00126 0.00448 3.10867 D48 -3.09340 -0.00001 -0.01216 -0.00777 -0.01994 -3.11334 D49 0.00799 0.00004 -0.01535 0.00023 -0.01510 -0.00711 D50 0.03960 0.00000 0.00713 0.00806 0.01525 0.05485 D51 -1.89120 -0.00048 0.00658 0.00510 0.01172 -1.87948 Item Value Threshold Converged? Maximum Force 0.001401 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.145123 0.001800 NO RMS Displacement 0.031002 0.001200 NO Predicted change in Energy=-1.271341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.500280 0.847477 0.040712 2 6 0 -2.451699 0.066307 0.314362 3 6 0 -2.447628 -1.415488 0.219958 4 6 0 -3.466475 -2.170349 -0.190341 5 1 0 -4.458710 0.466880 -0.282534 6 6 0 -1.125249 0.622555 0.760712 7 6 0 -1.112461 -2.015958 0.667341 8 1 0 -4.418614 -1.768474 -0.509345 9 6 0 0.003744 -1.329791 -0.082017 10 6 0 -0.013220 0.012375 -0.029332 11 1 0 0.746964 -1.930276 -0.585716 12 1 0 0.722549 0.666027 -0.481778 13 1 0 -3.480023 1.924438 0.117120 14 1 0 -3.424997 -3.249831 -0.241780 15 8 0 0.431367 0.308861 2.924214 16 16 0 -0.908437 -0.067008 2.494600 17 8 0 -0.992815 -1.710582 2.073337 18 1 0 -1.080340 -3.124361 0.638890 19 1 0 -1.091058 1.725877 0.791502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335902 0.000000 3 C 2.502243 1.484806 0.000000 4 C 3.026848 2.507415 1.332746 0.000000 5 H 1.080708 2.131862 2.800046 2.819221 0.000000 6 C 2.491939 1.506024 2.488920 3.766452 3.496363 7 C 3.780689 2.500796 1.530812 2.510147 4.273655 8 H 2.826500 2.813125 2.131026 1.081589 2.247189 9 C 4.127196 2.852264 2.471388 3.572212 4.814741 10 C 3.586348 2.463171 2.833245 4.088420 4.475831 11 H 5.113454 3.876587 3.334596 4.238753 5.739104 12 H 4.258897 3.327063 3.856832 5.067336 5.188911 13 H 1.079858 2.132840 3.497360 4.106337 1.800563 14 H 4.107725 3.500482 2.129147 1.081502 3.858000 15 O 4.905359 3.896438 4.309872 5.571366 5.849877 16 S 3.684495 2.674485 3.059658 4.263392 4.538937 17 O 4.118569 2.894765 2.374568 3.384467 4.722699 18 H 4.689289 3.488024 2.228279 2.700260 5.015917 19 H 2.672008 2.198449 3.469167 4.667677 3.752294 6 7 8 9 10 6 C 0.000000 7 C 2.640196 0.000000 8 H 4.263370 3.518023 0.000000 9 C 2.407587 1.509397 4.464561 0.000000 10 C 1.494355 2.409942 4.775911 1.343307 0.000000 11 H 3.440203 2.243871 5.168676 1.080125 2.159013 12 H 2.227112 3.446851 5.688507 2.158652 1.083201 13 H 2.766599 4.629775 3.861478 4.771404 3.961837 14 H 4.614023 2.774304 1.803686 3.932982 4.725181 15 O 2.683692 3.589104 6.294996 3.450430 3.001499 16 S 1.878530 2.679348 4.923415 3.010922 2.679169 17 O 2.680308 1.443743 4.290652 2.404929 2.889533 18 H 3.749166 1.109233 3.781659 2.217077 3.379997 19 H 1.104280 3.743956 4.997532 3.361359 2.184397 11 12 13 14 15 11 H 0.000000 12 H 2.598497 0.000000 13 H 5.763698 4.427627 0.000000 14 H 4.389166 5.709087 5.186993 0.000000 15 O 4.175278 3.437024 5.078271 6.128569 0.000000 16 S 3.962381 3.472215 4.028812 4.893997 1.456338 17 O 3.185225 3.888361 4.819373 3.693854 2.613511 18 H 2.502906 4.344347 5.614365 2.507736 4.392605 19 H 4.317697 2.456358 2.490255 5.592192 2.978955 16 17 18 19 16 S 0.000000 17 O 1.698799 0.000000 18 H 3.580589 2.015954 0.000000 19 H 2.479583 3.669060 4.852651 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 1.845543 2.025902 -0.002485 2 6 0 1.084769 0.937081 0.140073 3 6 0 1.514819 -0.448233 -0.177119 4 6 0 2.725349 -0.807161 -0.603735 5 1 0 2.862903 1.998652 -0.366031 6 6 0 -0.330125 1.002167 0.651883 7 6 0 0.386540 -1.461766 0.030541 8 1 0 3.536619 -0.108870 -0.758864 9 6 0 -0.183657 -1.276330 1.415737 10 6 0 -0.543400 -0.018848 1.721996 11 1 0 -0.291867 -2.136311 2.060247 12 1 0 -0.995343 0.293264 2.655622 13 1 0 1.510703 3.024826 0.234428 14 1 0 2.999033 -1.829202 -0.827735 15 8 0 -2.730091 0.285031 -0.311484 16 16 0 -1.360951 0.393574 -0.795834 17 8 0 -0.626395 -1.131058 -0.943620 18 1 0 0.660854 -2.505833 -0.224555 19 1 0 -0.654817 2.017627 0.939723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577285 0.9783439 0.8666782 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 351.1908696642 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\pm6_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.012279 -0.001771 -0.004367 Ang= -1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.339924323775E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9990 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 -0.000277285 -0.000093916 0.000573074 2 6 -0.000826026 0.000386478 0.000520485 3 6 0.000421778 0.000027188 -0.000103826 4 6 -0.000069117 -0.000145713 -0.000678657 5 1 0.000008685 0.000002607 -0.000006805 6 6 0.000594258 -0.000063518 -0.000243381 7 6 0.000275246 -0.000541827 -0.001654266 8 1 -0.000045908 -0.000008391 0.000075805 9 6 -0.000714309 -0.000024352 -0.000162792 10 6 0.000219696 -0.000518921 0.000468493 11 1 -0.000149870 -0.000123918 0.000232479 12 1 0.000230272 0.000120639 0.000071659 13 1 0.000047178 0.000012392 -0.000296411 14 1 -0.000055819 -0.000009577 0.000136020 15 8 0.000114990 -0.000172589 0.000038527 16 16 -0.000306348 -0.000357260 0.000378867 17 8 0.000390174 0.000665039 0.001120158 18 1 0.000264385 0.000499338 0.000185291 19 1 -0.000121981 0.000346302 -0.000654721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654266 RMS 0.000424053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001021312 RMS 0.000223497 Search for a local minimum. Step number 9 out of a maximum of 114 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 7 8 9 DE= -1.61D-04 DEPred=-1.27D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 2.4643D+00 5.3731D-01 Trust test= 1.27D+00 RLast= 1.79D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00360 0.00924 0.01051 0.01308 0.01953 Eigenvalues --- 0.02084 0.02484 0.02763 0.02834 0.02854 Eigenvalues --- 0.03012 0.04240 0.05114 0.05788 0.06852 Eigenvalues --- 0.07469 0.08495 0.10716 0.11208 0.12530 Eigenvalues --- 0.14000 0.15655 0.16000 0.16000 0.16001 Eigenvalues --- 0.16018 0.16095 0.17721 0.20391 0.21254 Eigenvalues --- 0.23644 0.24954 0.25123 0.27075 0.28308 Eigenvalues --- 0.30768 0.32360 0.34940 0.34990 0.35883 Eigenvalues --- 0.36003 0.36026 0.36059 0.36184 0.36669 Eigenvalues --- 0.38244 0.43495 0.47034 0.56944 0.63373 Eigenvalues --- 1.16052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.58916673D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33208 -0.30980 -0.02228 Iteration 1 RMS(Cart)= 0.02299765 RMS(Int)= 0.00013393 Iteration 2 RMS(Cart)= 0.00021396 RMS(Int)= 0.00004382 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52449 0.00007 -0.00008 -0.00014 -0.00022 2.52427 R2 2.04224 -0.00001 -0.00003 -0.00002 -0.00004 2.04220 R3 2.04064 -0.00001 -0.00008 -0.00004 -0.00012 2.04052 R4 2.80588 0.00029 0.00005 0.00034 0.00039 2.80627 R5 2.84597 0.00053 0.00088 0.00082 0.00171 2.84768 R6 2.51852 0.00037 -0.00026 0.00078 0.00053 2.51905 R7 2.89282 0.00013 -0.00034 -0.00088 -0.00123 2.89158 R8 2.04391 0.00001 -0.00004 0.00007 0.00003 2.04394 R9 2.04374 0.00000 -0.00008 0.00004 -0.00004 2.04370 R10 2.82392 0.00011 0.00066 0.00039 0.00108 2.82500 R11 3.54991 0.00057 -0.00435 0.00041 -0.00394 3.54597 R12 2.08679 0.00032 0.00056 0.00082 0.00138 2.08817 R13 2.85235 -0.00079 0.00180 -0.00164 0.00016 2.85251 R14 2.72828 0.00102 -0.00016 0.00358 0.00342 2.73170 R15 2.09615 -0.00050 -0.00077 -0.00151 -0.00228 2.09387 R16 2.53848 -0.00017 0.00067 -0.00300 -0.00231 2.53618 R17 2.04114 -0.00014 -0.00038 -0.00048 -0.00087 2.04027 R18 2.04695 0.00020 -0.00031 0.00037 0.00005 2.04700 R19 2.75208 0.00007 -0.00063 0.00001 -0.00062 2.75146 R20 3.21026 -0.00044 -0.00044 -0.00124 -0.00170 3.20856 A1 2.15490 -0.00003 -0.00009 -0.00022 -0.00032 2.15457 A2 2.15791 0.00006 0.00010 0.00036 0.00045 2.15836 A3 1.97037 -0.00003 -0.00001 -0.00015 -0.00017 1.97020 A4 2.18058 -0.00004 0.00019 -0.00036 -0.00009 2.18049 A5 2.13657 0.00036 -0.00043 0.00088 0.00052 2.13708 A6 1.96604 -0.00032 0.00029 -0.00051 -0.00043 1.96560 A7 2.19287 -0.00008 0.00031 -0.00001 0.00037 2.19325 A8 1.95549 0.00010 -0.00053 -0.00034 -0.00110 1.95438 A9 2.13480 -0.00002 0.00034 0.00035 0.00076 2.13556 A10 2.15715 0.00001 0.00004 0.00006 0.00009 2.15724 A11 2.15395 0.00000 -0.00002 0.00006 0.00003 2.15398 A12 1.97208 -0.00001 -0.00002 -0.00010 -0.00012 1.97196 A13 1.92615 0.00020 -0.00138 0.00586 0.00441 1.93056 A14 1.81278 -0.00008 0.00175 -0.00499 -0.00327 1.80951 A15 1.98730 -0.00018 -0.00129 -0.00282 -0.00406 1.98324 A16 1.82575 -0.00015 0.00145 -0.00191 -0.00042 1.82534 A17 1.98195 -0.00002 -0.00117 -0.00185 -0.00303 1.97892 A18 1.91500 0.00021 0.00125 0.00557 0.00682 1.92182 A19 1.89820 0.00018 -0.00489 -0.00127 -0.00623 1.89197 A20 1.84827 -0.00007 0.00203 0.00062 0.00263 1.85090 A21 1.99295 0.00013 0.00295 0.00323 0.00625 1.99920 A22 1.90291 -0.00007 0.00153 -0.00093 0.00063 1.90354 A23 2.00436 -0.00018 0.00159 -0.00023 0.00140 2.00576 A24 1.80692 -0.00001 -0.00293 -0.00152 -0.00447 1.80245 A25 2.01020 0.00018 -0.00043 -0.00010 -0.00061 2.00959 A26 2.08017 -0.00034 0.00009 -0.00104 -0.00097 2.07920 A27 2.19253 0.00015 0.00061 0.00110 0.00170 2.19423 A28 2.02429 -0.00002 -0.00021 0.00132 0.00108 2.02537 A29 2.07133 -0.00001 0.00050 -0.00038 0.00013 2.07146 A30 2.18704 0.00002 -0.00025 -0.00110 -0.00134 2.18570 A31 1.85847 0.00010 0.00205 0.00088 0.00295 1.86142 A32 1.69162 0.00003 -0.00156 -0.00194 -0.00358 1.68804 A33 1.94824 -0.00026 -0.00120 -0.00206 -0.00321 1.94504 A34 2.03784 -0.00005 0.00257 0.00216 0.00467 2.04251 D1 -0.00260 0.00009 -0.00150 0.00053 -0.00097 -0.00357 D2 3.13935 -0.00010 0.00547 -0.00218 0.00329 -3.14054 D3 3.14094 0.00035 -0.00275 0.01092 0.00817 -3.13408 D4 -0.00030 0.00016 0.00422 0.00821 0.01243 0.01213 D5 0.04111 0.00003 0.02329 0.01919 0.04248 0.08358 D6 -3.09218 0.00000 0.01649 0.01925 0.03574 -3.05644 D7 -3.10081 0.00021 0.01691 0.02167 0.03858 -3.06224 D8 0.04908 0.00018 0.01011 0.02173 0.03184 0.08093 D9 -2.30127 -0.00024 -0.01064 -0.01718 -0.02782 -2.32910 D10 2.03352 -0.00012 -0.01260 -0.01493 -0.02753 2.00600 D11 -0.04851 -0.00024 -0.01457 -0.01699 -0.03156 -0.08006 D12 0.84064 -0.00042 -0.00444 -0.01958 -0.02403 0.81660 D13 -1.10775 -0.00029 -0.00640 -0.01734 -0.02374 -1.13149 D14 3.09340 -0.00041 -0.00837 -0.01939 -0.02777 3.06564 D15 0.00751 -0.00009 -0.00098 -0.00343 -0.00442 0.00309 D16 -3.13777 0.00011 -0.00327 0.00669 0.00341 -3.13436 D17 3.14000 -0.00006 0.00646 -0.00350 0.00296 -3.14023 D18 -0.00528 0.00014 0.00417 0.00662 0.01079 0.00551 D19 -0.90698 -0.00005 -0.01047 -0.01380 -0.02425 -0.93123 D20 1.13592 -0.00008 -0.01001 -0.01519 -0.02522 1.11070 D21 3.11232 -0.00006 -0.01084 -0.01502 -0.02584 3.08648 D22 2.24260 -0.00008 -0.01701 -0.01374 -0.03073 2.21187 D23 -1.99769 -0.00011 -0.01655 -0.01513 -0.03169 -2.02938 D24 -0.02129 -0.00009 -0.01738 -0.01496 -0.03232 -0.05360 D25 -0.90288 0.00019 -0.00116 0.00634 0.00524 -0.89764 D26 2.27160 0.00013 -0.00245 0.01170 0.00929 2.28089 D27 1.03710 0.00012 0.00099 0.00214 0.00314 1.04024 D28 -2.07160 0.00005 -0.00030 0.00750 0.00719 -2.06441 D29 3.12465 0.00028 0.00282 0.00669 0.00954 3.13419 D30 0.01595 0.00021 0.00153 0.01205 0.01358 0.02953 D31 3.02880 0.00001 -0.00493 -0.00240 -0.00737 3.02143 D32 1.02115 0.00026 -0.00361 0.00033 -0.00334 1.01781 D33 1.00834 -0.00012 -0.00468 -0.00609 -0.01075 0.99759 D34 -0.99930 0.00012 -0.00336 -0.00337 -0.00672 -1.00603 D35 -1.12363 -0.00013 -0.00480 -0.00573 -0.01055 -1.13418 D36 -3.13128 0.00012 -0.00348 -0.00301 -0.00652 -3.13780 D37 0.90654 0.00000 0.00494 0.00108 0.00595 0.91249 D38 -2.25908 -0.00010 0.01211 -0.00078 0.01129 -2.24780 D39 -1.10117 0.00003 0.00434 0.00153 0.00586 -1.09531 D40 2.01639 -0.00007 0.01151 -0.00032 0.01119 2.02758 D41 -3.11907 0.00020 0.00602 0.00421 0.01021 -3.10886 D42 -0.00151 0.00009 0.01319 0.00236 0.01554 0.01403 D43 -1.10324 -0.00006 -0.00235 -0.00312 -0.00538 -1.10862 D44 0.93648 0.00008 -0.00622 -0.00473 -0.01095 0.92553 D45 3.07779 -0.00018 -0.00521 -0.00633 -0.01151 3.06628 D46 0.00244 -0.00009 0.00029 0.00083 0.00111 0.00355 D47 3.10867 -0.00003 0.00169 -0.00492 -0.00320 3.10547 D48 -3.11334 0.00002 -0.00740 0.00285 -0.00459 -3.11792 D49 -0.00711 0.00009 -0.00600 -0.00289 -0.00889 -0.01600 D50 0.05485 -0.00004 0.00552 0.00560 0.01115 0.06600 D51 -1.87948 -0.00009 0.00431 0.00611 0.01043 -1.86905 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.093766 0.001800 NO RMS Displacement 0.022995 0.001200 NO Predicted change in Energy=-5.115424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.510902 0.845031 0.072310 2 6 0 -2.454454 0.066207 0.320652 3 6 0 -2.446581 -1.415063 0.215599 4 6 0 -3.454602 -2.168388 -0.224116 5 1 0 -4.473373 0.462648 -0.236414 6 6 0 -1.122419 0.623810 0.751464 7 6 0 -1.118242 -2.015135 0.681241 8 1 0 -4.400981 -1.765759 -0.558963 9 6 0 0.000578 -1.339663 -0.074081 10 6 0 -0.012708 0.001748 -0.033637 11 1 0 0.738439 -1.947897 -0.575373 12 1 0 0.727321 0.648035 -0.489767 13 1 0 -3.491813 1.921944 0.148805 14 1 0 -3.411537 -3.247596 -0.279399 15 8 0 0.442696 0.318649 2.911117 16 16 0 -0.903131 -0.044903 2.490942 17 8 0 -1.003422 -1.690555 2.085196 18 1 0 -1.085320 -3.122638 0.672665 19 1 0 -1.086930 1.728204 0.761665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335786 0.000000 3 C 2.502267 1.485012 0.000000 4 C 3.028487 2.508084 1.333024 0.000000 5 H 1.080684 2.131554 2.799643 2.821418 0.000000 6 C 2.492998 1.506929 2.489490 3.766590 3.497252 7 C 3.778381 2.499494 1.530160 2.510325 4.270644 8 H 2.829659 2.814035 2.131341 1.081604 2.252793 9 C 4.138214 2.856478 2.465398 3.556341 4.826066 10 C 3.599960 2.468157 2.827227 4.073378 4.488995 11 H 5.126094 3.879954 3.324740 4.213500 5.752270 12 H 4.279869 3.334515 3.850658 5.048890 5.210161 13 H 1.079795 2.132933 3.497512 4.107465 1.800389 14 H 4.108914 3.501052 2.129399 1.081481 3.859437 15 O 4.895594 3.894575 4.315032 5.586051 5.839129 16 S 3.666365 2.670038 3.071931 4.288441 4.521361 17 O 4.094919 2.881895 2.377813 3.401401 4.697522 18 H 4.688952 3.488148 2.231088 2.707084 5.015935 19 H 2.670365 2.197009 3.467992 4.664876 3.750439 6 7 8 9 10 6 C 0.000000 7 C 2.639882 0.000000 8 H 4.263359 3.518049 0.000000 9 C 2.407877 1.509481 4.448640 0.000000 10 C 1.494926 2.408542 4.759936 1.342086 0.000000 11 H 3.440489 2.242958 5.142673 1.079667 2.158429 12 H 2.227730 3.445263 5.668393 2.156824 1.083228 13 H 2.768099 4.627949 3.863506 4.783780 3.978015 14 H 4.614166 2.775066 1.803607 3.914703 4.708575 15 O 2.684551 3.585446 6.312482 3.443381 2.996564 16 S 1.876446 2.683860 4.949568 3.012048 2.677411 17 O 2.673815 1.445554 4.305885 2.406994 2.887015 18 H 3.747460 1.108026 3.788356 2.217162 3.378040 19 H 1.105011 3.744333 4.993473 3.360498 2.183370 11 12 13 14 15 11 H 0.000000 12 H 2.597367 0.000000 13 H 5.778852 4.453281 0.000000 14 H 4.358798 5.687736 5.187866 0.000000 15 O 4.168969 3.428632 5.067671 6.144316 0.000000 16 S 3.964647 3.467443 4.006914 4.921802 1.456012 17 O 3.190444 3.885217 4.794981 3.716814 2.609656 18 H 2.502741 4.342222 5.613684 2.516610 4.380406 19 H 4.316638 2.454456 2.489296 5.589831 2.991111 16 17 18 19 16 S 0.000000 17 O 1.697898 0.000000 18 H 3.579354 2.013160 0.000000 19 H 2.483563 3.666963 4.851659 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 1.822567 2.038167 0.008142 2 6 0 1.077921 0.938603 0.152307 3 6 0 1.521522 -0.438649 -0.181845 4 6 0 2.744184 -0.785198 -0.584281 5 1 0 2.835385 2.026485 -0.368609 6 6 0 -0.333329 0.981229 0.678988 7 6 0 0.394236 -1.459763 -0.014684 8 1 0 3.555678 -0.080899 -0.708000 9 6 0 -0.174707 -1.318013 1.376266 10 6 0 -0.538948 -0.072634 1.719130 11 1 0 -0.273086 -2.196669 1.995916 12 1 0 -0.993412 0.208451 2.661382 13 1 0 1.481227 3.030067 0.264225 14 1 0 3.026397 -1.801140 -0.824738 15 8 0 -2.733240 0.271484 -0.292353 16 16 0 -1.368577 0.413876 -0.779580 17 8 0 -0.619841 -1.096931 -0.978856 18 1 0 0.663470 -2.494405 -0.305807 19 1 0 -0.654456 1.987216 1.004439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6637359 0.9785876 0.8647539 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 351.2291581505 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\pm6_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.011408 -0.000319 -0.002899 Ang= -1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.340526715088E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9990 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 -0.000076382 -0.000017555 -0.000115591 2 6 -0.000170593 0.000188174 0.000370381 3 6 -0.000257254 -0.000337908 0.000141878 4 6 -0.000007285 0.000058589 0.000081517 5 1 -0.000064512 -0.000019109 0.000125011 6 6 0.000285511 0.000551563 -0.001150809 7 6 0.000683171 0.000315484 -0.000535549 8 1 0.000059093 0.000016696 -0.000080456 9 6 -0.000908604 -0.001490802 -0.000183020 10 6 0.000145089 0.000981701 0.000693627 11 1 0.000201929 -0.000205015 0.000243956 12 1 0.000107774 0.000288200 -0.000046818 13 1 -0.000042018 0.000013545 0.000038569 14 1 0.000050432 0.000027079 -0.000083823 15 8 0.000382764 0.000148696 0.000153186 16 16 -0.000433145 -0.000674667 0.000411619 17 8 0.000106862 0.000113647 0.000340946 18 1 -0.000043792 0.000030255 -0.000146841 19 1 -0.000019039 0.000011428 -0.000257785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490802 RMS 0.000398726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001296052 RMS 0.000205442 Search for a local minimum. Step number 10 out of a maximum of 114 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 7 8 9 10 DE= -6.02D-05 DEPred=-5.12D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 2.4643D+00 3.9964D-01 Trust test= 1.18D+00 RLast= 1.33D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00280 0.00902 0.01056 0.01304 0.01999 Eigenvalues --- 0.02088 0.02360 0.02732 0.02833 0.02855 Eigenvalues --- 0.03214 0.04294 0.05114 0.05777 0.06877 Eigenvalues --- 0.07396 0.08629 0.10695 0.11362 0.12494 Eigenvalues --- 0.13960 0.15598 0.15998 0.16000 0.16002 Eigenvalues --- 0.16019 0.16112 0.17751 0.20365 0.21304 Eigenvalues --- 0.23667 0.24995 0.25107 0.26690 0.28417 Eigenvalues --- 0.30716 0.32555 0.34964 0.34987 0.35960 Eigenvalues --- 0.36005 0.36034 0.36060 0.36180 0.37588 Eigenvalues --- 0.38364 0.43747 0.47178 0.57140 0.63497 Eigenvalues --- 1.16380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-9.65911533D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30206 -0.04980 -0.48744 0.23518 Iteration 1 RMS(Cart)= 0.01387104 RMS(Int)= 0.00006327 Iteration 2 RMS(Cart)= 0.00008972 RMS(Int)= 0.00003454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52427 0.00012 0.00050 -0.00073 -0.00023 2.52403 R2 2.04220 0.00003 0.00002 0.00002 0.00004 2.04223 R3 2.04052 0.00002 0.00006 -0.00008 -0.00002 2.04049 R4 2.80627 0.00030 0.00080 -0.00024 0.00057 2.80684 R5 2.84768 0.00024 0.00184 -0.00166 0.00015 2.84784 R6 2.51905 -0.00011 -0.00041 0.00051 0.00010 2.51915 R7 2.89158 0.00014 -0.00085 0.00036 -0.00045 2.89113 R8 2.04394 -0.00002 -0.00008 0.00004 -0.00004 2.04389 R9 2.04370 -0.00002 -0.00013 0.00008 -0.00005 2.04365 R10 2.82500 -0.00020 -0.00103 0.00069 -0.00038 2.82462 R11 3.54597 0.00072 0.00142 0.00218 0.00361 3.54958 R12 2.08817 0.00001 0.00068 -0.00029 0.00039 2.08856 R13 2.85251 -0.00067 -0.00161 -0.00033 -0.00194 2.85057 R14 2.73170 0.00028 0.00334 -0.00082 0.00253 2.73423 R15 2.09387 -0.00003 -0.00145 0.00053 -0.00092 2.09294 R16 2.53618 0.00130 0.00127 0.00098 0.00220 2.53838 R17 2.04027 0.00014 -0.00017 0.00039 0.00023 2.04050 R18 2.04700 0.00027 0.00055 0.00036 0.00092 2.04792 R19 2.75146 0.00044 0.00016 0.00021 0.00038 2.75184 R20 3.20856 -0.00013 -0.00088 -0.00005 -0.00090 3.20767 A1 2.15457 -0.00002 -0.00008 -0.00020 -0.00027 2.15430 A2 2.15836 0.00004 0.00031 0.00009 0.00040 2.15876 A3 1.97020 -0.00002 -0.00024 0.00014 -0.00010 1.97010 A4 2.18049 -0.00015 -0.00019 -0.00075 -0.00091 2.17958 A5 2.13708 0.00019 0.00095 -0.00008 0.00089 2.13797 A6 1.96560 -0.00004 -0.00077 0.00081 -0.00002 1.96559 A7 2.19325 -0.00009 0.00009 -0.00053 -0.00039 2.19285 A8 1.95438 0.00007 0.00012 -0.00016 0.00002 1.95440 A9 2.13556 0.00002 -0.00039 0.00070 0.00037 2.13592 A10 2.15724 -0.00001 -0.00004 -0.00005 -0.00009 2.15715 A11 2.15398 -0.00001 -0.00016 0.00012 -0.00003 2.15395 A12 1.97196 0.00003 0.00018 -0.00006 0.00013 1.97208 A13 1.93056 0.00028 0.00429 0.00234 0.00665 1.93721 A14 1.80951 -0.00029 -0.00293 -0.00370 -0.00668 1.80283 A15 1.98324 -0.00002 -0.00207 0.00001 -0.00201 1.98123 A16 1.82534 -0.00017 -0.00246 -0.00042 -0.00287 1.82246 A17 1.97892 -0.00005 -0.00244 0.00110 -0.00133 1.97759 A18 1.92182 0.00021 0.00561 0.00016 0.00578 1.92760 A19 1.89197 0.00024 -0.00046 0.00041 -0.00003 1.89193 A20 1.85090 -0.00015 0.00025 -0.00009 0.00013 1.85102 A21 1.99920 -0.00005 0.00186 -0.00048 0.00137 2.00056 A22 1.90354 0.00003 0.00011 -0.00097 -0.00086 1.90267 A23 2.00576 -0.00014 -0.00085 0.00078 -0.00011 2.00565 A24 1.80245 0.00005 -0.00085 0.00020 -0.00062 1.80183 A25 2.00959 0.00000 -0.00036 -0.00018 -0.00041 2.00918 A26 2.07920 -0.00016 -0.00186 0.00052 -0.00118 2.07801 A27 2.19423 0.00015 0.00164 -0.00035 0.00145 2.19568 A28 2.02537 -0.00015 0.00055 0.00038 0.00089 2.02626 A29 2.07146 -0.00009 -0.00106 -0.00016 -0.00120 2.07026 A30 2.18570 0.00025 0.00058 -0.00028 0.00032 2.18602 A31 1.86142 -0.00001 0.00099 0.00009 0.00107 1.86249 A32 1.68804 0.00009 -0.00011 -0.00044 -0.00052 1.68753 A33 1.94504 0.00000 -0.00119 0.00062 -0.00056 1.94448 A34 2.04251 0.00002 0.00006 0.00108 0.00118 2.04369 D1 -0.00357 0.00014 0.00159 0.00063 0.00221 -0.00136 D2 -3.14054 0.00010 0.00556 0.00363 0.00920 -3.13134 D3 -3.13408 -0.00002 0.00125 -0.00272 -0.00147 -3.13556 D4 0.01213 -0.00006 0.00522 0.00029 0.00552 0.01765 D5 0.08358 0.00012 0.01318 0.01409 0.02725 0.11084 D6 -3.05644 0.00005 0.01359 0.00836 0.02192 -3.03451 D7 -3.06224 0.00016 0.00952 0.01135 0.02087 -3.04137 D8 0.08093 0.00009 0.00994 0.00562 0.01554 0.09647 D9 -2.32910 -0.00022 -0.01382 -0.00887 -0.02268 -2.35178 D10 2.00600 0.00001 -0.01126 -0.00749 -0.01875 1.98725 D11 -0.08006 -0.00005 -0.01509 -0.00532 -0.02043 -0.10049 D12 0.81660 -0.00026 -0.01029 -0.00620 -0.01647 0.80013 D13 -1.13149 -0.00003 -0.00773 -0.00482 -0.01253 -1.14402 D14 3.06564 -0.00009 -0.01156 -0.00265 -0.01422 3.05142 D15 0.00309 0.00005 0.00253 -0.00281 -0.00027 0.00282 D16 -3.13436 -0.00012 -0.00164 -0.00225 -0.00387 -3.13823 D17 -3.14023 0.00012 0.00212 0.00347 0.00558 -3.13465 D18 0.00551 -0.00005 -0.00204 0.00403 0.00198 0.00749 D19 -0.93123 0.00000 -0.00632 -0.00265 -0.00901 -0.94024 D20 1.11070 0.00008 -0.00633 -0.00363 -0.00996 1.10074 D21 3.08648 0.00003 -0.00623 -0.00368 -0.00994 3.07654 D22 2.21187 -0.00006 -0.00595 -0.00816 -0.01413 2.19774 D23 -2.02938 0.00002 -0.00595 -0.00914 -0.01509 -2.04447 D24 -0.05360 -0.00004 -0.00585 -0.00919 -0.01507 -0.06867 D25 -0.89764 0.00032 0.00706 0.00313 0.01020 -0.88744 D26 2.28089 0.00020 0.00510 0.00482 0.00993 2.29082 D27 1.04024 0.00002 0.00422 -0.00035 0.00388 1.04412 D28 -2.06441 -0.00010 0.00226 0.00135 0.00361 -2.06081 D29 3.13419 0.00014 0.00815 0.00018 0.00833 -3.14067 D30 0.02953 0.00002 0.00619 0.00187 0.00806 0.03759 D31 3.02143 0.00011 -0.00081 0.00292 0.00208 3.02351 D32 1.01781 0.00008 0.00026 0.00239 0.00259 1.02041 D33 0.99759 -0.00001 -0.00345 0.00200 -0.00144 0.99616 D34 -1.00603 -0.00005 -0.00238 0.00147 -0.00092 -1.00695 D35 -1.13418 0.00003 -0.00208 0.00086 -0.00123 -1.13541 D36 -3.13780 -0.00001 -0.00101 0.00033 -0.00072 -3.13852 D37 0.91249 -0.00007 0.00299 -0.00099 0.00201 0.91450 D38 -2.24780 -0.00018 -0.00235 -0.00200 -0.00438 -2.25218 D39 -1.09531 -0.00004 0.00291 -0.00058 0.00233 -1.09298 D40 2.02758 -0.00014 -0.00243 -0.00160 -0.00405 2.02353 D41 -3.10886 -0.00004 0.00440 -0.00064 0.00377 -3.10509 D42 0.01403 -0.00015 -0.00094 -0.00166 -0.00262 0.01141 D43 -1.10862 -0.00006 -0.00157 0.00212 0.00056 -1.10807 D44 0.92553 0.00016 -0.00192 0.00207 0.00016 0.92569 D45 3.06628 0.00004 -0.00335 0.00261 -0.00075 3.06552 D46 0.00355 -0.00014 -0.00408 -0.00005 -0.00411 -0.00056 D47 3.10547 -0.00002 -0.00201 -0.00186 -0.00386 3.10161 D48 -3.11792 -0.00002 0.00180 0.00104 0.00281 -3.11511 D49 -0.01600 0.00010 0.00387 -0.00078 0.00306 -0.01294 D50 0.06600 -0.00001 0.00240 -0.00192 0.00044 0.06643 D51 -1.86905 -0.00004 0.00166 -0.00199 -0.00035 -1.86940 Item Value Threshold Converged? Maximum Force 0.001296 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.066180 0.001800 NO RMS Displacement 0.013869 0.001200 NO Predicted change in Energy=-1.828108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.517576 0.843269 0.090756 2 6 0 -2.455305 0.067039 0.321057 3 6 0 -2.446363 -1.414320 0.213106 4 6 0 -3.449741 -2.166257 -0.239567 5 1 0 -4.484200 0.458294 -0.201393 6 6 0 -1.119924 0.625722 0.740237 7 6 0 -1.120868 -2.014866 0.685408 8 1 0 -4.392152 -1.762406 -0.583931 9 6 0 0.000672 -1.347015 -0.070607 10 6 0 -0.008468 -0.004249 -0.035654 11 1 0 0.740017 -1.961080 -0.562778 12 1 0 0.736265 0.638343 -0.490499 13 1 0 -3.500976 1.920022 0.169854 14 1 0 -3.405212 -3.245106 -0.299908 15 8 0 0.441821 0.327891 2.906852 16 16 0 -0.904382 -0.033936 2.485693 17 8 0 -1.007764 -1.681044 2.088712 18 1 0 -1.089597 -3.121962 0.684765 19 1 0 -1.083629 1.730340 0.737800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335661 0.000000 3 C 2.501834 1.485313 0.000000 4 C 3.028359 2.508149 1.333076 0.000000 5 H 1.080703 2.131303 2.798441 2.821317 0.000000 6 C 2.493569 1.507011 2.489795 3.766061 3.497579 7 C 3.777135 2.499560 1.529922 2.510408 4.267896 8 H 2.830129 2.813760 2.131321 1.081582 2.255287 9 C 4.147464 2.860904 2.464347 3.550361 4.836355 10 C 3.612216 2.473729 2.827280 4.069180 4.502621 11 H 5.139901 3.886452 3.324750 4.207213 5.768572 12 H 4.298257 3.342323 3.851961 5.044937 5.231563 13 H 1.079782 2.133035 3.497415 4.107058 1.800334 14 H 4.108534 3.501175 2.129403 1.081452 3.858639 15 O 4.885983 3.892007 4.316615 5.591510 5.826137 16 S 3.651574 2.664809 3.073730 4.295660 4.503091 17 O 4.082051 2.876765 2.378783 3.408749 4.680488 18 H 4.687322 3.488147 2.231439 2.708882 5.012668 19 H 2.670142 2.195846 3.467164 4.662317 3.750209 6 7 8 9 10 6 C 0.000000 7 C 2.641157 0.000000 8 H 4.261931 3.517990 0.000000 9 C 2.409336 1.508455 4.442179 0.000000 10 C 1.494726 2.408308 4.754830 1.343252 0.000000 11 H 3.442205 2.241374 5.136057 1.079786 2.160388 12 H 2.227175 3.445463 5.663301 2.158484 1.083713 13 H 2.769469 4.627532 3.862987 4.795091 3.992827 14 H 4.613866 2.775349 1.803640 3.905813 4.702218 15 O 2.687372 3.586826 6.318401 3.444587 2.995232 16 S 1.878356 2.685513 4.957292 3.012967 2.675955 17 O 2.674348 1.446891 4.313204 2.406487 2.884990 18 H 3.748218 1.107538 3.790099 2.215787 3.377570 19 H 1.105216 3.745757 4.989245 3.361450 2.182430 11 12 13 14 15 11 H 0.000000 12 H 2.600430 0.000000 13 H 5.795319 4.475821 0.000000 14 H 4.347499 5.680610 5.187330 0.000000 15 O 4.167330 3.424188 5.056845 6.152177 0.000000 16 S 3.963724 3.464303 3.990409 4.932073 1.456212 17 O 3.188034 3.882463 4.781820 3.728211 2.608921 18 H 2.500300 4.342224 5.612618 2.519289 4.380000 19 H 4.317843 2.452181 2.490403 5.587633 2.999774 16 17 18 19 16 S 0.000000 17 O 1.697424 0.000000 18 H 3.579603 2.013458 0.000000 19 H 2.489965 3.669912 4.852595 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 1.808297 2.045085 0.018384 2 6 0 1.073631 0.939258 0.164687 3 6 0 1.524349 -0.432301 -0.184361 4 6 0 2.752964 -0.770065 -0.576169 5 1 0 2.815666 2.043224 -0.372927 6 6 0 -0.334490 0.967773 0.700843 7 6 0 0.399252 -1.458907 -0.039806 8 1 0 3.564158 -0.062103 -0.678995 9 6 0 -0.172168 -1.346305 1.351682 10 6 0 -0.542253 -0.107974 1.717606 11 1 0 -0.273018 -2.238767 1.951081 12 1 0 -1.002751 0.153449 2.663140 13 1 0 1.462854 3.033098 0.283771 14 1 0 3.041543 -1.782193 -0.824883 15 8 0 -2.733453 0.270051 -0.289171 16 16 0 -1.368170 0.426170 -0.771025 17 8 0 -0.615477 -1.078161 -0.998373 18 1 0 0.669571 -2.486750 -0.351425 19 1 0 -0.653350 1.966802 1.049802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6641607 0.9795300 0.8642811 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 351.2191988946 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\pm6_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007422 0.000491 -0.001510 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.340804752792E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9990 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 -0.000202795 0.000107268 0.000016439 2 6 0.000252694 -0.000208420 0.000301627 3 6 -0.000286265 -0.000281490 -0.000052060 4 6 0.000145222 0.000104807 -0.000033705 5 1 -0.000034365 -0.000001169 -0.000030765 6 6 0.000272827 0.000337677 -0.000921632 7 6 0.000356915 0.000594025 0.000182155 8 1 0.000016652 0.000008153 0.000008134 9 6 -0.000386819 0.000085458 0.000082192 10 6 -0.000178692 -0.000190102 0.000217397 11 1 0.000158309 0.000042208 0.000101729 12 1 -0.000035726 0.000016522 0.000002512 13 1 -0.000013198 0.000020572 -0.000009043 14 1 0.000008901 0.000015535 0.000007362 15 8 0.000125325 0.000145910 0.000032714 16 16 -0.000101397 -0.000369092 0.000240929 17 8 -0.000009900 -0.000045293 -0.000125288 18 1 -0.000160791 -0.000187183 -0.000120068 19 1 0.000073102 -0.000195386 0.000099373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921632 RMS 0.000218050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365380 RMS 0.000089998 Search for a local minimum. Step number 11 out of a maximum of 114 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 7 8 9 10 11 DE= -2.78D-05 DEPred=-1.83D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-02 DXNew= 2.4643D+00 2.2450D-01 Trust test= 1.52D+00 RLast= 7.48D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00251 0.00907 0.01058 0.01263 0.01782 Eigenvalues --- 0.02018 0.02338 0.02774 0.02833 0.02857 Eigenvalues --- 0.03289 0.04544 0.05156 0.05630 0.06291 Eigenvalues --- 0.07334 0.08682 0.10331 0.11251 0.12436 Eigenvalues --- 0.13972 0.15717 0.15996 0.16000 0.16003 Eigenvalues --- 0.16019 0.16143 0.17588 0.20566 0.20752 Eigenvalues --- 0.23757 0.24951 0.25144 0.26701 0.28453 Eigenvalues --- 0.30783 0.32708 0.34943 0.35003 0.35957 Eigenvalues --- 0.36007 0.36036 0.36062 0.36199 0.37637 Eigenvalues --- 0.38538 0.43563 0.50138 0.57292 0.63263 Eigenvalues --- 1.15858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.11104718D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22868 -0.13306 -0.18801 0.08822 0.00417 Iteration 1 RMS(Cart)= 0.00618724 RMS(Int)= 0.00001146 Iteration 2 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52403 0.00028 -0.00006 0.00054 0.00048 2.52452 R2 2.04223 0.00004 0.00001 0.00011 0.00012 2.04235 R3 2.04049 0.00002 0.00000 0.00004 0.00005 2.04054 R4 2.80684 -0.00002 0.00015 0.00000 0.00015 2.80698 R5 2.84784 0.00003 -0.00005 0.00056 0.00050 2.84834 R6 2.51915 -0.00019 0.00015 -0.00049 -0.00034 2.51881 R7 2.89113 -0.00003 -0.00012 0.00002 -0.00009 2.89105 R8 2.04389 -0.00001 0.00000 -0.00005 -0.00005 2.04384 R9 2.04365 -0.00002 0.00001 -0.00007 -0.00006 2.04359 R10 2.82462 -0.00037 -0.00015 -0.00105 -0.00121 2.82341 R11 3.54958 0.00029 0.00161 0.00116 0.00277 3.55235 R12 2.08856 -0.00019 0.00007 -0.00051 -0.00044 2.08812 R13 2.85057 -0.00022 -0.00090 -0.00008 -0.00098 2.84959 R14 2.73423 -0.00015 0.00093 -0.00090 0.00003 2.73426 R15 2.09294 0.00018 -0.00021 0.00049 0.00027 2.09322 R16 2.53838 -0.00021 0.00008 -0.00057 -0.00049 2.53789 R17 2.04050 0.00004 0.00007 0.00004 0.00012 2.04062 R18 2.04792 -0.00002 0.00030 -0.00012 0.00017 2.04809 R19 2.75184 0.00016 0.00020 0.00007 0.00026 2.75211 R20 3.20767 -0.00010 -0.00024 -0.00014 -0.00038 3.20729 A1 2.15430 0.00001 -0.00007 0.00004 -0.00003 2.15426 A2 2.15876 0.00001 0.00011 0.00008 0.00018 2.15895 A3 1.97010 -0.00002 -0.00004 -0.00012 -0.00015 1.96995 A4 2.17958 -0.00007 -0.00027 -0.00025 -0.00050 2.17908 A5 2.13797 0.00004 0.00036 0.00010 0.00048 2.13845 A6 1.96559 0.00003 -0.00012 0.00014 0.00001 1.96560 A7 2.19285 0.00003 -0.00014 0.00025 0.00011 2.19297 A8 1.95440 -0.00011 0.00004 -0.00067 -0.00062 1.95379 A9 2.13592 0.00008 0.00007 0.00042 0.00050 2.13642 A10 2.15715 -0.00001 -0.00002 -0.00008 -0.00010 2.15705 A11 2.15395 -0.00001 0.00000 -0.00004 -0.00004 2.15391 A12 1.97208 0.00002 0.00002 0.00012 0.00014 1.97223 A13 1.93721 0.00007 0.00230 0.00055 0.00283 1.94004 A14 1.80283 -0.00009 -0.00230 -0.00104 -0.00333 1.79950 A15 1.98123 0.00004 -0.00049 0.00118 0.00069 1.98193 A16 1.82246 -0.00006 -0.00107 -0.00024 -0.00130 1.82116 A17 1.97759 0.00003 -0.00026 0.00014 -0.00011 1.97748 A18 1.92760 -0.00002 0.00160 -0.00087 0.00073 1.92833 A19 1.89193 0.00004 0.00072 -0.00069 0.00003 1.89196 A20 1.85102 0.00008 -0.00027 0.00110 0.00083 1.85186 A21 2.00056 -0.00015 0.00011 -0.00114 -0.00104 1.99953 A22 1.90267 -0.00003 -0.00055 0.00043 -0.00012 1.90256 A23 2.00565 0.00006 -0.00031 0.00038 0.00005 2.00570 A24 1.80183 -0.00001 0.00022 0.00015 0.00037 1.80220 A25 2.00918 0.00008 -0.00003 0.00002 0.00000 2.00918 A26 2.07801 0.00004 -0.00037 0.00047 0.00010 2.07811 A27 2.19568 -0.00012 0.00032 -0.00049 -0.00017 2.19551 A28 2.02626 0.00002 0.00036 0.00018 0.00053 2.02679 A29 2.07026 -0.00004 -0.00039 -0.00032 -0.00071 2.06955 A30 2.18602 0.00002 0.00000 0.00014 0.00014 2.18616 A31 1.86249 -0.00007 -0.00003 -0.00008 -0.00012 1.86237 A32 1.68753 -0.00006 -0.00004 -0.00009 -0.00013 1.68740 A33 1.94448 0.00008 -0.00011 0.00105 0.00095 1.94543 A34 2.04369 0.00000 0.00003 -0.00018 -0.00014 2.04356 D1 -0.00136 0.00001 0.00081 -0.00090 -0.00009 -0.00145 D2 -3.13134 -0.00005 0.00089 0.00041 0.00130 -3.13003 D3 -3.13556 0.00004 0.00120 -0.00074 0.00047 -3.13509 D4 0.01765 -0.00002 0.00129 0.00057 0.00186 0.01951 D5 0.11084 0.00006 0.00396 0.00785 0.01180 0.12264 D6 -3.03451 0.00003 0.00392 0.00597 0.00989 -3.02463 D7 -3.04137 0.00012 0.00388 0.00665 0.01052 -3.03084 D8 0.09647 0.00009 0.00384 0.00477 0.00861 0.10508 D9 -2.35178 -0.00008 -0.00491 -0.00460 -0.00952 -2.36130 D10 1.98725 0.00000 -0.00347 -0.00402 -0.00749 1.97976 D11 -0.10049 0.00006 -0.00368 -0.00293 -0.00661 -0.10710 D12 0.80013 -0.00013 -0.00483 -0.00343 -0.00827 0.79186 D13 -1.14402 -0.00005 -0.00339 -0.00286 -0.00624 -1.15026 D14 3.05142 0.00000 -0.00360 -0.00176 -0.00537 3.04606 D15 0.00282 -0.00002 -0.00025 -0.00035 -0.00060 0.00222 D16 -3.13823 -0.00002 0.00035 -0.00144 -0.00109 -3.13932 D17 -3.13465 0.00002 -0.00021 0.00171 0.00150 -3.13314 D18 0.00749 0.00002 0.00039 0.00062 0.00101 0.00850 D19 -0.94024 0.00003 -0.00154 -0.00329 -0.00483 -0.94507 D20 1.10074 0.00007 -0.00198 -0.00255 -0.00452 1.09622 D21 3.07654 0.00003 -0.00181 -0.00227 -0.00408 3.07246 D22 2.19774 0.00000 -0.00157 -0.00509 -0.00667 2.19107 D23 -2.04447 0.00004 -0.00201 -0.00436 -0.00636 -2.05083 D24 -0.06867 0.00000 -0.00184 -0.00407 -0.00592 -0.07459 D25 -0.88744 0.00009 0.00311 0.00018 0.00330 -0.88415 D26 2.29082 0.00008 0.00381 0.00038 0.00420 2.29501 D27 1.04412 -0.00001 0.00089 -0.00090 -0.00001 1.04411 D28 -2.06081 -0.00002 0.00159 -0.00071 0.00089 -2.05992 D29 -3.14067 -0.00006 0.00201 -0.00204 -0.00003 -3.14070 D30 0.03759 -0.00006 0.00271 -0.00184 0.00087 0.03846 D31 3.02351 0.00007 0.00110 0.00038 0.00148 3.02500 D32 1.02041 0.00003 0.00125 -0.00070 0.00054 1.02095 D33 0.99616 0.00005 -0.00008 0.00028 0.00020 0.99636 D34 -1.00695 0.00001 0.00006 -0.00079 -0.00074 -1.00769 D35 -1.13541 0.00007 0.00001 0.00072 0.00073 -1.13469 D36 -3.13852 0.00002 0.00015 -0.00036 -0.00021 -3.13873 D37 0.91450 0.00002 -0.00033 0.00032 0.00000 0.91450 D38 -2.25218 -0.00001 -0.00317 0.00023 -0.00293 -2.25511 D39 -1.09298 -0.00009 -0.00010 -0.00084 -0.00094 -1.09392 D40 2.02353 -0.00012 -0.00294 -0.00093 -0.00387 2.01966 D41 -3.10509 -0.00010 0.00019 -0.00155 -0.00136 -3.10645 D42 0.01141 -0.00013 -0.00266 -0.00164 -0.00429 0.00712 D43 -1.10807 -0.00009 0.00025 -0.00134 -0.00109 -1.10916 D44 0.92569 -0.00001 0.00067 -0.00135 -0.00068 0.92501 D45 3.06552 0.00004 0.00015 -0.00061 -0.00047 3.06506 D46 -0.00056 -0.00001 -0.00088 0.00114 0.00027 -0.00029 D47 3.10161 0.00000 -0.00164 0.00092 -0.00072 3.10090 D48 -3.11511 0.00002 0.00219 0.00122 0.00342 -3.11169 D49 -0.01294 0.00003 0.00143 0.00100 0.00244 -0.01050 D50 0.06643 -0.00003 -0.00033 0.00155 0.00121 0.06765 D51 -1.86940 0.00006 -0.00024 0.00139 0.00115 -1.86826 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.027136 0.001800 NO RMS Displacement 0.006187 0.001200 NO Predicted change in Energy=-4.547824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.520969 0.842466 0.099396 2 6 0 -2.455998 0.067219 0.321894 3 6 0 -2.446524 -1.414063 0.211896 4 6 0 -3.447319 -2.165352 -0.246998 5 1 0 -4.488985 0.456513 -0.187034 6 6 0 -1.118616 0.626451 0.734867 7 6 0 -1.122256 -2.014240 0.687944 8 1 0 -4.388087 -1.761047 -0.595215 9 6 0 0.000584 -1.349826 -0.068137 10 6 0 -0.007492 -0.007213 -0.037246 11 1 0 0.741780 -1.965906 -0.555110 12 1 0 0.738776 0.633560 -0.492357 13 1 0 -3.505360 1.919204 0.179239 14 1 0 -3.401979 -3.244014 -0.309475 15 8 0 0.442599 0.332416 2.903918 16 16 0 -0.903929 -0.029506 2.483400 17 8 0 -1.010091 -1.677227 2.090577 18 1 0 -1.092705 -3.121528 0.689573 19 1 0 -1.080810 1.730771 0.728771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335918 0.000000 3 C 2.501802 1.485391 0.000000 4 C 3.028594 2.508132 1.332895 0.000000 5 H 1.080767 2.131571 2.798186 2.821850 0.000000 6 C 2.494350 1.507275 2.490088 3.765778 3.498309 7 C 3.776371 2.499066 1.529876 2.510552 4.266740 8 H 2.830663 2.813647 2.131077 1.081555 2.257069 9 C 4.151571 2.862680 2.463916 3.547550 4.840788 10 C 3.617340 2.475824 2.826691 4.066199 4.507911 11 H 5.146490 3.889540 3.325374 4.205148 5.776201 12 H 4.305721 3.345195 3.851606 5.041578 5.239662 13 H 1.079807 2.133392 3.497552 4.107146 1.800317 14 H 4.108607 3.501109 2.129188 1.081420 3.858817 15 O 4.882147 3.890892 4.317893 5.594513 5.821503 16 S 3.645917 2.662778 3.075114 4.299505 4.496672 17 O 4.076538 2.874365 2.379503 3.412125 4.673655 18 H 4.685939 3.487386 2.230793 2.708440 5.010542 19 H 2.671997 2.196382 3.467321 4.661788 3.752078 6 7 8 9 10 6 C 0.000000 7 C 2.641111 0.000000 8 H 4.261303 3.517990 0.000000 9 C 2.408961 1.507937 4.439295 0.000000 10 C 1.494084 2.407646 4.751513 1.342993 0.000000 11 H 3.441719 2.241016 5.134112 1.079847 2.160109 12 H 2.226215 3.444909 5.659456 2.158405 1.083804 13 H 2.770646 4.627089 3.863060 4.799937 3.999129 14 H 4.613555 2.775666 1.803676 3.901746 4.698248 15 O 2.688611 3.586935 6.321553 3.443606 2.994724 16 S 1.879825 2.685237 4.961397 3.011931 2.675398 17 O 2.675193 1.446906 4.316405 2.405971 2.884750 18 H 3.748342 1.107683 3.789608 2.215476 3.377116 19 H 1.104983 3.745463 4.988367 3.360736 2.181600 11 12 13 14 15 11 H 0.000000 12 H 2.600225 0.000000 13 H 5.802720 4.485155 0.000000 14 H 4.343344 5.675815 5.187326 0.000000 15 O 4.163732 3.422439 5.052539 6.156096 0.000000 16 S 3.961130 3.463130 3.984229 4.936948 1.456351 17 O 3.186228 3.881987 4.776389 3.733121 2.609693 18 H 2.500007 4.341885 5.611624 2.519096 4.380663 19 H 4.316898 2.450697 2.493178 5.586972 3.001239 16 17 18 19 16 S 0.000000 17 O 1.697222 0.000000 18 H 3.579671 2.013862 0.000000 19 H 2.491704 3.670690 4.852471 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 1.802536 2.048102 0.021159 2 6 0 1.071875 0.939505 0.168893 3 6 0 1.525898 -0.429794 -0.185040 4 6 0 2.756999 -0.764499 -0.571010 5 1 0 2.808145 2.050059 -0.374826 6 6 0 -0.334711 0.962124 0.710077 7 6 0 0.400898 -1.457789 -0.050429 8 1 0 3.568098 -0.055281 -0.665302 9 6 0 -0.171972 -1.357097 1.340814 10 6 0 -0.542692 -0.122218 1.716673 11 1 0 -0.275904 -2.254983 1.931634 12 1 0 -1.004967 0.131192 2.663624 13 1 0 1.455586 3.034591 0.290321 14 1 0 3.048033 -1.775175 -0.822611 15 8 0 -2.733742 0.269710 -0.286841 16 16 0 -1.368392 0.430636 -0.767342 17 8 0 -0.613319 -1.070379 -1.006888 18 1 0 0.673126 -2.482843 -0.369987 19 1 0 -0.654350 1.957603 1.067626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648200 0.9798510 0.8640026 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 351.2218301926 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\pm6_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002927 0.000204 -0.000599 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.340861497830E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9990 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 0.000095166 -0.000034030 0.000021143 2 6 0.000196064 0.000049097 0.000095389 3 6 -0.000081791 0.000000317 0.000073709 4 6 0.000023838 0.000000080 -0.000088464 5 1 0.000010124 -0.000004815 -0.000006579 6 6 -0.000165241 0.000165345 -0.000413362 7 6 0.000124822 0.000223998 0.000189019 8 1 -0.000010475 0.000002947 0.000006076 9 6 -0.000060856 -0.000177797 0.000052834 10 6 -0.000083146 0.000150336 0.000002449 11 1 0.000101875 0.000035324 0.000009198 12 1 -0.000008333 -0.000021758 -0.000034053 13 1 0.000008257 -0.000012762 0.000017011 14 1 -0.000010934 -0.000008502 0.000014593 15 8 -0.000042463 0.000072295 -0.000036133 16 16 0.000041482 -0.000140482 0.000147832 17 8 -0.000017240 -0.000001213 -0.000132167 18 1 -0.000119469 -0.000153812 -0.000052230 19 1 -0.000001681 -0.000144567 0.000133737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413362 RMS 0.000105902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254501 RMS 0.000051252 Search for a local minimum. Step number 12 out of a maximum of 114 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 7 8 9 10 11 12 DE= -5.67D-06 DEPred=-4.55D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 2.4643D+00 9.8525D-02 Trust test= 1.25D+00 RLast= 3.28D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00225 0.00889 0.01059 0.01295 0.01520 Eigenvalues --- 0.02021 0.02416 0.02765 0.02835 0.02871 Eigenvalues --- 0.03339 0.04192 0.05114 0.05645 0.06151 Eigenvalues --- 0.07366 0.08474 0.10466 0.11281 0.12479 Eigenvalues --- 0.14135 0.15781 0.15997 0.16000 0.16004 Eigenvalues --- 0.16035 0.16104 0.17458 0.20216 0.20646 Eigenvalues --- 0.24002 0.24970 0.25171 0.27847 0.29097 Eigenvalues --- 0.30796 0.32681 0.34942 0.35022 0.36006 Eigenvalues --- 0.36010 0.36062 0.36071 0.36213 0.37315 Eigenvalues --- 0.38740 0.43976 0.50768 0.57319 0.65061 Eigenvalues --- 1.16102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.81989522D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26366 -0.21871 -0.09386 0.03925 0.00966 Iteration 1 RMS(Cart)= 0.00268921 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52452 -0.00013 0.00013 -0.00022 -0.00009 2.52443 R2 2.04235 -0.00001 0.00004 -0.00003 0.00001 2.04236 R3 2.04054 -0.00001 0.00002 -0.00004 -0.00002 2.04052 R4 2.80698 -0.00002 0.00004 -0.00001 0.00003 2.80701 R5 2.84834 -0.00025 0.00003 -0.00106 -0.00103 2.84730 R6 2.51881 0.00002 -0.00010 0.00011 0.00001 2.51881 R7 2.89105 0.00000 0.00003 0.00007 0.00009 2.89114 R8 2.04384 0.00001 -0.00002 0.00003 0.00002 2.04386 R9 2.04359 0.00001 -0.00001 0.00002 0.00001 2.04360 R10 2.82341 -0.00007 -0.00040 0.00007 -0.00033 2.82307 R11 3.55235 0.00010 0.00120 0.00039 0.00159 3.55394 R12 2.08812 -0.00015 -0.00018 -0.00031 -0.00050 2.08762 R13 2.84959 0.00000 -0.00040 -0.00002 -0.00042 2.84917 R14 2.73426 -0.00011 -0.00005 -0.00011 -0.00016 2.73409 R15 2.09322 0.00015 0.00017 0.00028 0.00044 2.09366 R16 2.53789 0.00011 0.00006 0.00053 0.00059 2.53847 R17 2.04062 0.00005 0.00009 0.00008 0.00017 2.04079 R18 2.04809 0.00000 0.00009 0.00002 0.00011 2.04820 R19 2.75211 -0.00003 0.00013 -0.00009 0.00004 2.75215 R20 3.20729 -0.00001 -0.00004 -0.00015 -0.00019 3.20709 A1 2.15426 0.00000 0.00000 -0.00003 -0.00003 2.15423 A2 2.15895 -0.00001 0.00004 -0.00006 -0.00002 2.15893 A3 1.96995 0.00001 -0.00004 0.00008 0.00005 1.97000 A4 2.17908 -0.00001 -0.00017 0.00002 -0.00016 2.17891 A5 2.13845 -0.00009 0.00015 -0.00027 -0.00013 2.13832 A6 1.96560 0.00010 0.00002 0.00025 0.00029 1.96589 A7 2.19297 0.00002 -0.00001 0.00003 0.00000 2.19297 A8 1.95379 -0.00006 -0.00009 -0.00013 -0.00020 1.95358 A9 2.13642 0.00004 0.00010 0.00010 0.00019 2.13661 A10 2.15705 0.00000 -0.00004 -0.00002 -0.00005 2.15700 A11 2.15391 0.00001 -0.00001 0.00005 0.00004 2.15395 A12 1.97223 0.00000 0.00005 -0.00004 0.00001 1.97224 A13 1.94004 0.00001 0.00086 0.00015 0.00101 1.94105 A14 1.79950 -0.00003 -0.00106 -0.00052 -0.00158 1.79793 A15 1.98193 0.00002 0.00033 0.00025 0.00057 1.98249 A16 1.82116 0.00000 -0.00048 0.00012 -0.00037 1.82079 A17 1.97748 0.00003 0.00009 0.00062 0.00072 1.97820 A18 1.92833 -0.00004 0.00007 -0.00077 -0.00070 1.92763 A19 1.89196 -0.00001 0.00044 -0.00046 -0.00002 1.89194 A20 1.85186 0.00001 0.00004 0.00040 0.00045 1.85231 A21 1.99953 -0.00005 -0.00060 -0.00045 -0.00105 1.99847 A22 1.90256 0.00000 -0.00014 -0.00014 -0.00028 1.90228 A23 2.00570 0.00004 -0.00010 0.00054 0.00043 2.00614 A24 1.80220 0.00002 0.00037 0.00016 0.00053 1.80273 A25 2.00918 -0.00002 0.00002 -0.00016 -0.00014 2.00904 A26 2.07811 0.00008 0.00002 0.00045 0.00047 2.07859 A27 2.19551 -0.00007 -0.00008 -0.00028 -0.00036 2.19515 A28 2.02679 -0.00001 0.00013 0.00008 0.00021 2.02700 A29 2.06955 0.00003 -0.00026 0.00019 -0.00007 2.06948 A30 2.18616 -0.00002 0.00012 -0.00027 -0.00015 2.18601 A31 1.86237 -0.00007 -0.00018 -0.00038 -0.00056 1.86180 A32 1.68740 -0.00002 0.00016 -0.00010 0.00006 1.68746 A33 1.94543 0.00008 0.00041 0.00054 0.00095 1.94638 A34 2.04356 0.00003 -0.00028 0.00025 -0.00003 2.04353 D1 -0.00145 -0.00001 0.00016 -0.00035 -0.00020 -0.00165 D2 -3.13003 -0.00001 0.00044 -0.00034 0.00009 -3.12994 D3 -3.13509 -0.00001 -0.00027 0.00028 0.00001 -3.13508 D4 0.01951 -0.00001 0.00001 0.00029 0.00030 0.01982 D5 0.12264 0.00003 0.00163 0.00370 0.00532 0.12796 D6 -3.02463 0.00003 0.00139 0.00264 0.00403 -3.02059 D7 -3.03084 0.00003 0.00137 0.00368 0.00506 -3.02579 D8 0.10508 0.00003 0.00114 0.00263 0.00377 0.10885 D9 -2.36130 -0.00001 -0.00187 -0.00178 -0.00365 -2.36495 D10 1.97976 0.00001 -0.00112 -0.00171 -0.00283 1.97693 D11 -0.10710 0.00006 -0.00071 -0.00058 -0.00129 -0.10839 D12 0.79186 -0.00001 -0.00162 -0.00177 -0.00339 0.78847 D13 -1.15026 0.00001 -0.00087 -0.00170 -0.00257 -1.15284 D14 3.04606 0.00006 -0.00046 -0.00057 -0.00103 3.04503 D15 0.00222 -0.00001 0.00006 -0.00102 -0.00095 0.00127 D16 -3.13932 0.00001 -0.00053 0.00046 -0.00007 -3.13939 D17 -3.13314 -0.00001 0.00032 0.00014 0.00047 -3.13268 D18 0.00850 0.00002 -0.00027 0.00162 0.00135 0.00985 D19 -0.94507 -0.00001 -0.00021 -0.00179 -0.00200 -0.94707 D20 1.09622 -0.00001 -0.00014 -0.00197 -0.00210 1.09412 D21 3.07246 -0.00001 0.00003 -0.00175 -0.00172 3.07074 D22 2.19107 -0.00001 -0.00044 -0.00281 -0.00325 2.18782 D23 -2.05083 -0.00001 -0.00037 -0.00298 -0.00335 -2.05417 D24 -0.07459 -0.00001 -0.00020 -0.00277 -0.00297 -0.07756 D25 -0.88415 0.00001 0.00109 -0.00045 0.00064 -0.88351 D26 2.29501 0.00001 0.00116 -0.00036 0.00080 2.29581 D27 1.04411 -0.00002 -0.00002 -0.00093 -0.00094 1.04316 D28 -2.05992 -0.00002 0.00005 -0.00084 -0.00078 -2.06070 D29 -3.14070 -0.00005 -0.00019 -0.00145 -0.00164 3.14084 D30 0.03846 -0.00005 -0.00012 -0.00136 -0.00148 0.03698 D31 3.02500 0.00004 0.00097 0.00038 0.00136 3.02636 D32 1.02095 -0.00002 0.00052 -0.00006 0.00047 1.02142 D33 0.99636 0.00004 0.00064 0.00038 0.00102 0.99738 D34 -1.00769 -0.00001 0.00018 -0.00006 0.00012 -1.00756 D35 -1.13469 0.00003 0.00078 -0.00002 0.00076 -1.13392 D36 -3.13873 -0.00003 0.00032 -0.00046 -0.00013 -3.13887 D37 0.91450 -0.00003 -0.00034 -0.00060 -0.00094 0.91356 D38 -2.25511 -0.00002 -0.00184 -0.00005 -0.00188 -2.25699 D39 -1.09392 -0.00003 -0.00055 -0.00076 -0.00131 -1.09523 D40 2.01966 -0.00002 -0.00205 -0.00021 -0.00226 2.01740 D41 -3.10645 -0.00008 -0.00086 -0.00119 -0.00205 -3.10850 D42 0.00712 -0.00007 -0.00235 -0.00064 -0.00299 0.00413 D43 -1.10916 0.00002 0.00006 0.00023 0.00029 -1.10887 D44 0.92501 0.00001 0.00053 -0.00016 0.00037 0.92538 D45 3.06506 0.00007 0.00055 0.00049 0.00103 3.06609 D46 -0.00029 0.00001 -0.00016 0.00128 0.00112 0.00083 D47 3.10090 0.00001 -0.00025 0.00119 0.00094 3.10184 D48 -3.11169 0.00000 0.00145 0.00067 0.00212 -3.10957 D49 -0.01050 0.00000 0.00136 0.00059 0.00195 -0.00855 D50 0.06765 0.00000 -0.00035 0.00043 0.00007 0.06772 D51 -1.86826 0.00006 -0.00034 0.00075 0.00041 -1.86785 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.011244 0.001800 NO RMS Displacement 0.002689 0.001200 NO Predicted change in Energy=-1.380000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.521823 0.842155 0.103210 2 6 0 -2.456001 0.067243 0.322494 3 6 0 -2.446448 -1.413987 0.211583 4 6 0 -3.446113 -2.164844 -0.250479 5 1 0 -4.490375 0.455951 -0.181083 6 6 0 -1.118428 0.626730 0.732495 7 6 0 -1.122731 -2.014262 0.689197 8 1 0 -4.386193 -1.760189 -0.600172 9 6 0 0.000727 -1.351372 -0.066860 10 6 0 -0.007526 -0.008397 -0.038393 11 1 0 0.743221 -1.967992 -0.551370 12 1 0 0.738822 0.631549 -0.494674 13 1 0 -3.506419 1.918843 0.183606 14 1 0 -3.400775 -3.243473 -0.313591 15 8 0 0.442341 0.335482 2.902472 16 16 0 -0.903994 -0.027854 2.482478 17 8 0 -1.010659 -1.675855 2.091412 18 1 0 -1.094714 -3.121823 0.691491 19 1 0 -1.080294 1.730773 0.726089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335871 0.000000 3 C 2.501670 1.485407 0.000000 4 C 3.028675 2.508153 1.332899 0.000000 5 H 1.080773 2.131516 2.797944 2.822032 0.000000 6 C 2.493735 1.506728 2.489882 3.765268 3.497687 7 C 3.775996 2.498949 1.529926 2.510731 4.266189 8 H 2.830914 2.813620 2.131059 1.081564 2.257822 9 C 4.153173 2.863491 2.463761 3.546288 4.842464 10 C 3.618531 2.476083 2.826041 4.064373 4.509092 11 H 5.149369 3.891123 3.326110 4.204737 5.779545 12 H 4.307541 3.345608 3.850838 5.039159 5.241533 13 H 1.079795 2.133329 3.497438 4.107136 1.800339 14 H 4.108618 3.501149 2.129218 1.081425 3.858824 15 O 4.879260 3.889553 4.318174 5.595785 5.818463 16 S 3.642919 2.661448 3.075304 4.300948 4.493413 17 O 4.074220 2.873408 2.379879 3.413943 4.670894 18 H 4.685088 3.487033 2.230291 2.707802 5.009227 19 H 2.671831 2.196086 3.467075 4.661182 3.751904 6 7 8 9 10 6 C 0.000000 7 C 2.641351 0.000000 8 H 4.260478 3.518126 0.000000 9 C 2.409225 1.507714 4.438088 0.000000 10 C 1.493907 2.407605 4.749431 1.343303 0.000000 11 H 3.441893 2.241188 5.133854 1.079938 2.160273 12 H 2.226060 3.444886 5.656617 2.158653 1.083862 13 H 2.770079 4.626760 3.863106 4.801783 4.000723 14 H 4.613229 2.775973 1.803694 3.900146 4.696338 15 O 2.688796 3.587386 6.322586 3.443463 2.994883 16 S 1.880666 2.685056 4.962805 3.011536 2.675598 17 O 2.675849 1.446820 4.318098 2.405480 2.884920 18 H 3.748852 1.107917 3.788967 2.215758 3.377592 19 H 1.104721 3.745458 4.987459 3.361101 2.181737 11 12 13 14 15 11 H 0.000000 12 H 2.600163 0.000000 13 H 5.805783 4.487678 0.000000 14 H 4.342361 5.673169 5.187280 0.000000 15 O 4.162397 3.422887 5.048957 6.158046 0.000000 16 S 3.960011 3.463681 3.980836 4.938839 1.456374 17 O 3.185238 3.882349 4.773929 3.735522 2.610460 18 H 2.500807 4.342423 5.610934 2.518512 4.382229 19 H 4.317172 2.451069 2.493138 5.586474 3.000316 16 17 18 19 16 S 0.000000 17 O 1.697120 0.000000 18 H 3.580036 2.014366 0.000000 19 H 2.491737 3.670705 4.852741 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 1.798944 2.049716 0.022229 2 6 0 1.070510 0.939777 0.170454 3 6 0 1.526426 -0.428370 -0.185561 4 6 0 2.758881 -0.761372 -0.568687 5 1 0 2.803849 2.053683 -0.375539 6 6 0 -0.334675 0.959744 0.713855 7 6 0 0.401893 -1.457480 -0.055060 8 1 0 3.569586 -0.051247 -0.659574 9 6 0 -0.171515 -1.362016 1.336089 10 6 0 -0.542043 -0.128134 1.716490 11 1 0 -0.277042 -2.262077 1.923474 12 1 0 -1.003954 0.121867 2.664591 13 1 0 1.450803 3.035362 0.292889 14 1 0 3.051333 -1.771240 -0.821903 15 8 0 -2.733734 0.269992 -0.285337 16 16 0 -1.368494 0.431968 -0.765866 17 8 0 -0.612500 -1.067691 -1.010235 18 1 0 0.676033 -2.481154 -0.378197 19 1 0 -0.655361 1.953721 1.073826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649184 0.9801578 0.8639647 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 351.2267540501 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\pm6_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001213 0.000033 -0.000363 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.340876885956E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9990 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 -0.000016330 0.000006920 -0.000023481 2 6 0.000013310 -0.000050292 -0.000082803 3 6 -0.000051593 0.000022327 0.000047792 4 6 0.000012293 0.000001367 0.000001064 5 1 0.000003184 0.000000383 0.000005356 6 6 0.000015059 0.000027853 -0.000063502 7 6 0.000022733 0.000041724 0.000128209 8 1 0.000001102 0.000002002 -0.000011317 9 6 0.000041505 0.000203275 0.000007152 10 6 -0.000037147 -0.000146981 -0.000044701 11 1 0.000022998 0.000053178 -0.000004586 12 1 -0.000011682 -0.000051878 -0.000004070 13 1 0.000000777 -0.000002869 0.000017095 14 1 -0.000002078 -0.000000655 -0.000005520 15 8 -0.000087678 0.000016880 -0.000031786 16 16 0.000126443 -0.000053784 0.000063395 17 8 -0.000026790 0.000010192 -0.000071098 18 1 -0.000048494 -0.000045633 0.000000895 19 1 0.000022388 -0.000034007 0.000071907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203275 RMS 0.000053572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206394 RMS 0.000031498 Search for a local minimum. Step number 13 out of a maximum of 114 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 11 12 13 DE= -1.54D-06 DEPred=-1.38D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 2.4643D+00 4.5750D-02 Trust test= 1.12D+00 RLast= 1.53D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00221 0.00888 0.01039 0.01307 0.01460 Eigenvalues --- 0.02062 0.02376 0.02706 0.02832 0.02864 Eigenvalues --- 0.03471 0.03805 0.05116 0.05794 0.06332 Eigenvalues --- 0.07370 0.08170 0.10569 0.11299 0.12530 Eigenvalues --- 0.13931 0.15532 0.15996 0.15998 0.16001 Eigenvalues --- 0.16030 0.16126 0.17345 0.20126 0.20663 Eigenvalues --- 0.24381 0.24973 0.25277 0.27887 0.29136 Eigenvalues --- 0.30848 0.32424 0.34954 0.34991 0.36004 Eigenvalues --- 0.36013 0.36062 0.36066 0.36198 0.36965 Eigenvalues --- 0.38977 0.45336 0.54075 0.57402 0.64797 Eigenvalues --- 1.16669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.11002422D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07886 0.09191 -0.26309 0.07091 0.02142 Iteration 1 RMS(Cart)= 0.00051587 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52443 0.00001 0.00010 -0.00007 0.00003 2.52446 R2 2.04236 0.00000 0.00002 -0.00003 -0.00001 2.04235 R3 2.04052 0.00000 0.00001 -0.00002 -0.00001 2.04051 R4 2.80701 -0.00005 -0.00003 -0.00003 -0.00006 2.80695 R5 2.84730 0.00003 -0.00005 0.00013 0.00008 2.84739 R6 2.51881 0.00000 -0.00008 0.00008 0.00000 2.51881 R7 2.89114 0.00001 0.00006 0.00013 0.00019 2.89133 R8 2.04386 0.00000 0.00000 0.00002 0.00002 2.04388 R9 2.04360 0.00000 0.00000 0.00001 0.00001 2.04360 R10 2.82307 -0.00002 -0.00022 0.00013 -0.00009 2.82299 R11 3.55394 0.00002 0.00035 0.00018 0.00053 3.55447 R12 2.08762 -0.00003 -0.00018 0.00000 -0.00018 2.08744 R13 2.84917 0.00008 -0.00002 0.00014 0.00011 2.84928 R14 2.73409 -0.00007 -0.00031 -0.00005 -0.00037 2.73373 R15 2.09366 0.00004 0.00022 0.00002 0.00024 2.09390 R16 2.53847 -0.00021 -0.00019 -0.00013 -0.00032 2.53816 R17 2.04079 -0.00001 0.00003 -0.00003 0.00000 2.04079 R18 2.04820 -0.00004 -0.00005 -0.00003 -0.00007 2.04813 R19 2.75215 -0.00009 0.00003 -0.00009 -0.00006 2.75208 R20 3.20709 -0.00003 0.00004 -0.00018 -0.00014 3.20695 A1 2.15423 0.00000 0.00002 -0.00001 0.00002 2.15425 A2 2.15893 -0.00001 -0.00002 -0.00003 -0.00004 2.15888 A3 1.97000 0.00000 -0.00001 0.00004 0.00003 1.97003 A4 2.17891 0.00000 -0.00001 0.00002 0.00000 2.17892 A5 2.13832 0.00000 -0.00002 0.00005 0.00002 2.13834 A6 1.96589 0.00000 0.00003 -0.00008 -0.00002 1.96586 A7 2.19297 0.00001 0.00005 -0.00004 0.00000 2.19297 A8 1.95358 -0.00002 -0.00010 0.00004 -0.00004 1.95354 A9 2.13661 0.00001 0.00005 -0.00001 0.00003 2.13664 A10 2.15700 0.00000 -0.00002 -0.00001 -0.00002 2.15698 A11 2.15395 0.00001 0.00000 0.00005 0.00004 2.15399 A12 1.97224 0.00000 0.00002 -0.00004 -0.00002 1.97222 A13 1.94105 -0.00002 -0.00015 -0.00009 -0.00023 1.94082 A14 1.79793 0.00003 -0.00001 0.00011 0.00010 1.79803 A15 1.98249 0.00001 0.00044 0.00010 0.00053 1.98302 A16 1.82079 0.00000 0.00002 -0.00001 0.00001 1.82081 A17 1.97820 0.00002 0.00022 0.00014 0.00036 1.97856 A18 1.92763 -0.00003 -0.00061 -0.00027 -0.00088 1.92675 A19 1.89194 -0.00003 0.00014 -0.00023 -0.00008 1.89186 A20 1.85231 0.00004 0.00011 0.00013 0.00024 1.85255 A21 1.99847 -0.00003 -0.00052 -0.00007 -0.00059 1.99788 A22 1.90228 -0.00001 0.00002 0.00003 0.00005 1.90232 A23 2.00614 0.00004 0.00002 0.00026 0.00028 2.00642 A24 1.80273 -0.00001 0.00026 -0.00012 0.00014 1.80287 A25 2.00904 0.00002 0.00004 0.00002 0.00006 2.00910 A26 2.07859 0.00005 0.00018 0.00019 0.00038 2.07896 A27 2.19515 -0.00007 -0.00023 -0.00021 -0.00044 2.19471 A28 2.02700 0.00002 0.00000 0.00000 0.00001 2.02701 A29 2.06948 0.00003 -0.00002 0.00024 0.00022 2.06970 A30 2.18601 -0.00005 0.00001 -0.00024 -0.00023 2.18578 A31 1.86180 -0.00002 -0.00023 -0.00007 -0.00030 1.86151 A32 1.68746 -0.00002 0.00011 -0.00005 0.00007 1.68753 A33 1.94638 0.00004 0.00036 0.00025 0.00060 1.94698 A34 2.04353 0.00001 -0.00023 0.00012 -0.00012 2.04341 D1 -0.00165 0.00000 -0.00021 0.00005 -0.00016 -0.00181 D2 -3.12994 0.00001 -0.00069 0.00093 0.00024 -3.12969 D3 -3.13508 -0.00002 0.00004 -0.00084 -0.00079 -3.13587 D4 0.01982 -0.00001 -0.00043 0.00005 -0.00039 0.01943 D5 0.12796 0.00002 -0.00099 0.00223 0.00124 0.12919 D6 -3.02059 0.00001 -0.00078 0.00115 0.00036 -3.02023 D7 -3.02579 0.00001 -0.00056 0.00142 0.00087 -3.02492 D8 0.10885 0.00000 -0.00035 0.00034 -0.00001 0.10884 D9 -2.36495 0.00000 0.00078 -0.00088 -0.00010 -2.36505 D10 1.97693 0.00000 0.00082 -0.00089 -0.00007 1.97686 D11 -0.10839 0.00002 0.00133 -0.00068 0.00065 -0.10774 D12 0.78847 0.00002 0.00036 -0.00010 0.00026 0.78873 D13 -1.15284 0.00002 0.00040 -0.00011 0.00029 -1.15255 D14 3.04503 0.00003 0.00091 0.00010 0.00101 3.04604 D15 0.00127 0.00000 -0.00006 -0.00013 -0.00018 0.00109 D16 -3.13939 -0.00001 0.00009 -0.00065 -0.00055 -3.13995 D17 -3.13268 0.00001 -0.00028 0.00106 0.00078 -3.13190 D18 0.00985 0.00000 -0.00013 0.00054 0.00041 0.01025 D19 -0.94707 0.00001 0.00037 -0.00034 0.00003 -0.94704 D20 1.09412 0.00000 0.00052 -0.00035 0.00017 1.09429 D21 3.07074 0.00000 0.00064 -0.00044 0.00020 3.07093 D22 2.18782 0.00000 0.00057 -0.00138 -0.00081 2.18702 D23 -2.05417 -0.00001 0.00072 -0.00139 -0.00067 -2.05484 D24 -0.07756 -0.00001 0.00084 -0.00148 -0.00064 -0.07820 D25 -0.88351 -0.00003 -0.00044 -0.00022 -0.00067 -0.88418 D26 2.29581 -0.00001 -0.00034 -0.00019 -0.00053 2.29528 D27 1.04316 -0.00001 -0.00050 -0.00014 -0.00064 1.04252 D28 -2.06070 0.00001 -0.00040 -0.00011 -0.00050 -2.06120 D29 3.14084 -0.00004 -0.00111 -0.00040 -0.00151 3.13933 D30 0.03698 -0.00002 -0.00100 -0.00037 -0.00137 0.03560 D31 3.02636 0.00001 0.00033 0.00009 0.00042 3.02678 D32 1.02142 -0.00001 -0.00004 -0.00014 -0.00017 1.02124 D33 0.99738 0.00002 0.00048 0.00015 0.00063 0.99801 D34 -1.00756 0.00000 0.00011 -0.00008 0.00003 -1.00753 D35 -1.13392 0.00002 0.00052 0.00014 0.00066 -1.13326 D36 -3.13887 0.00000 0.00016 -0.00010 0.00007 -3.13880 D37 0.91356 0.00001 -0.00039 0.00005 -0.00034 0.91323 D38 -2.25699 0.00001 -0.00049 0.00018 -0.00031 -2.25730 D39 -1.09523 -0.00001 -0.00061 0.00000 -0.00060 -1.09583 D40 2.01740 -0.00001 -0.00070 0.00013 -0.00057 2.01682 D41 -3.10850 -0.00002 -0.00096 -0.00003 -0.00099 -3.10949 D42 0.00413 -0.00002 -0.00106 0.00010 -0.00096 0.00317 D43 -1.10887 -0.00001 -0.00010 -0.00004 -0.00014 -1.10901 D44 0.92538 -0.00003 0.00013 -0.00022 -0.00008 0.92530 D45 3.06609 0.00001 0.00032 0.00003 0.00035 3.06644 D46 0.00083 0.00001 0.00049 0.00016 0.00064 0.00147 D47 3.10184 0.00000 0.00038 0.00014 0.00051 3.10235 D48 -3.10957 0.00001 0.00059 0.00000 0.00060 -3.10897 D49 -0.00855 -0.00001 0.00048 -0.00002 0.00046 -0.00809 D50 0.06772 0.00000 -0.00007 0.00021 0.00014 0.06786 D51 -1.86785 0.00003 0.00004 0.00024 0.00028 -1.86757 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002225 0.001800 NO RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-3.335078D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.521931 0.842155 0.103320 2 6 0 -2.456051 0.067242 0.322427 3 6 0 -2.446594 -1.413984 0.211882 4 6 0 -3.445946 -2.164823 -0.250883 5 1 0 -4.490562 0.455948 -0.180680 6 6 0 -1.118397 0.626725 0.732331 7 6 0 -1.122814 -2.014210 0.689707 8 1 0 -4.385725 -1.760115 -0.601349 9 6 0 0.000640 -1.351421 -0.066560 10 6 0 -0.007830 -0.008601 -0.038785 11 1 0 0.743496 -1.967784 -0.550840 12 1 0 0.738330 0.631008 -0.495751 13 1 0 -3.506585 1.918808 0.184145 14 1 0 -3.400548 -3.243443 -0.314175 15 8 0 0.442614 0.336172 2.902136 16 16 0 -0.903616 -0.027899 2.482559 17 8 0 -1.010578 -1.675858 2.091724 18 1 0 -1.095371 -3.121910 0.691879 19 1 0 -1.079916 1.730669 0.726817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335889 0.000000 3 C 2.501659 1.485375 0.000000 4 C 3.028721 2.508126 1.332898 0.000000 5 H 1.080767 2.131536 2.797956 2.822161 0.000000 6 C 2.493801 1.506771 2.489873 3.765228 3.497750 7 C 3.776034 2.498972 1.530026 2.510844 4.266261 8 H 2.830990 2.813581 2.131051 1.081572 2.258072 9 C 4.153209 2.863433 2.463817 3.546062 4.842572 10 C 3.618410 2.475886 2.825863 4.063856 4.508972 11 H 5.149520 3.891147 3.326427 4.204786 5.779867 12 H 4.307354 3.345342 3.850516 5.038333 5.241300 13 H 1.079792 2.133317 3.497407 4.107185 1.800352 14 H 4.108667 3.501138 2.129245 1.081428 3.858943 15 O 4.879243 3.889664 4.318337 5.596196 5.818448 16 S 3.643260 2.661819 3.075384 4.301348 4.493677 17 O 4.074436 2.873708 2.380026 3.414368 4.671049 18 H 4.684913 3.486924 2.230070 2.707401 5.008967 19 H 2.672386 2.196421 3.467247 4.661422 3.752462 6 7 8 9 10 6 C 0.000000 7 C 2.641283 0.000000 8 H 4.260415 3.518235 0.000000 9 C 2.409053 1.507773 4.437705 0.000000 10 C 1.493860 2.407563 4.748709 1.343134 0.000000 11 H 3.441607 2.241479 5.133672 1.079938 2.159882 12 H 2.226126 3.444756 5.655489 2.158337 1.083823 13 H 2.770096 4.626726 3.863206 4.801863 4.000737 14 H 4.613197 2.776123 1.803692 3.899889 4.695804 15 O 2.688723 3.587437 6.323107 3.443322 2.995127 16 S 1.880947 2.684735 4.963481 3.011212 2.675814 17 O 2.676091 1.446627 4.318721 2.405413 2.885189 18 H 3.748924 1.108042 3.788582 2.216100 3.377767 19 H 1.104627 3.745308 4.987782 3.361001 2.181874 11 12 13 14 15 11 H 0.000000 12 H 2.599381 0.000000 13 H 5.805945 4.487761 0.000000 14 H 4.342398 5.672270 5.187331 0.000000 15 O 4.161945 3.423450 5.048603 6.158587 0.000000 16 S 3.959501 3.464170 3.980933 4.939242 1.456341 17 O 3.185144 3.882697 4.773943 3.735990 2.610900 18 H 2.501558 4.342501 5.610757 2.518086 4.382803 19 H 4.316920 2.451519 2.493715 5.586661 2.999122 16 17 18 19 16 S 0.000000 17 O 1.697045 0.000000 18 H 3.579974 2.014403 0.000000 19 H 2.491238 3.670449 4.852729 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 1.798936 2.049840 0.021783 2 6 0 1.070615 0.939848 0.170328 3 6 0 1.526443 -0.428250 -0.185861 4 6 0 2.759088 -0.761413 -0.568228 5 1 0 2.803721 2.053858 -0.376272 6 6 0 -0.334567 0.959776 0.713859 7 6 0 0.401770 -1.457354 -0.055338 8 1 0 3.569981 -0.051402 -0.658423 9 6 0 -0.171471 -1.361851 1.335939 10 6 0 -0.541433 -0.128055 1.716579 11 1 0 -0.277432 -2.261730 1.923524 12 1 0 -1.002703 0.121751 2.664998 13 1 0 1.450550 3.035535 0.291939 14 1 0 3.051643 -1.771330 -0.821142 15 8 0 -2.733870 0.270312 -0.284747 16 16 0 -1.368774 0.431614 -0.765810 17 8 0 -0.612640 -1.067865 -1.010325 18 1 0 0.676497 -2.480969 -0.378594 19 1 0 -0.656064 1.953634 1.073148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650096 0.9800912 0.8638998 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 351.2246687270 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\pm6_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 -0.000044 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.340880537783E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9990 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 -0.000000160 -0.000005851 0.000020342 2 6 0.000007009 0.000012404 -0.000018523 3 6 0.000014859 0.000027308 -0.000005098 4 6 0.000020845 0.000001834 -0.000009308 5 1 0.000006285 0.000000671 -0.000005817 6 6 -0.000026421 -0.000034573 0.000013422 7 6 -0.000022474 -0.000053360 0.000020068 8 1 -0.000001623 0.000000180 0.000003338 9 6 0.000021187 -0.000027044 -0.000006610 10 6 -0.000020456 0.000058148 -0.000007078 11 1 -0.000000740 0.000004659 -0.000003986 12 1 0.000001069 -0.000009336 -0.000002731 13 1 0.000005603 0.000000377 -0.000007381 14 1 -0.000004573 0.000001851 0.000007057 15 8 -0.000064840 -0.000003751 -0.000025625 16 16 0.000077798 -0.000011014 0.000015473 17 8 -0.000008804 0.000029636 -0.000002610 18 1 -0.000003956 0.000010189 0.000005278 19 1 -0.000000610 -0.000002327 0.000009790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077798 RMS 0.000021478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068258 RMS 0.000010880 Search for a local minimum. Step number 14 out of a maximum of 114 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 11 12 13 14 DE= -3.65D-07 DEPred=-3.34D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.67D-03 DXMaxT set to 1.47D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00239 0.00908 0.01029 0.01248 0.01504 Eigenvalues --- 0.02065 0.02203 0.02706 0.02825 0.02868 Eigenvalues --- 0.03589 0.03849 0.05121 0.05701 0.06261 Eigenvalues --- 0.07299 0.08006 0.10498 0.11438 0.12374 Eigenvalues --- 0.13477 0.15520 0.15996 0.15997 0.16003 Eigenvalues --- 0.16027 0.16139 0.17287 0.20360 0.20685 Eigenvalues --- 0.24523 0.24997 0.25510 0.28059 0.29489 Eigenvalues --- 0.30903 0.32229 0.34939 0.34996 0.36002 Eigenvalues --- 0.36012 0.36066 0.36069 0.36212 0.37131 Eigenvalues --- 0.39193 0.45332 0.57432 0.57443 0.65018 Eigenvalues --- 1.15873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.53065573D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97800 0.10601 -0.11939 0.01131 0.02408 Iteration 1 RMS(Cart)= 0.00021910 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52446 -0.00001 -0.00002 0.00001 -0.00001 2.52446 R2 2.04235 0.00000 0.00000 -0.00001 -0.00001 2.04234 R3 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R4 2.80695 -0.00001 -0.00001 -0.00002 -0.00004 2.80692 R5 2.84739 -0.00003 -0.00011 0.00001 -0.00010 2.84729 R6 2.51881 -0.00001 0.00001 -0.00004 -0.00003 2.51878 R7 2.89133 -0.00001 0.00002 0.00000 0.00002 2.89135 R8 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R9 2.04360 0.00000 0.00000 -0.00001 -0.00001 2.04360 R10 2.82299 -0.00001 0.00003 -0.00005 -0.00003 2.82296 R11 3.55447 -0.00001 -0.00006 0.00001 -0.00006 3.55442 R12 2.08744 0.00000 -0.00003 0.00001 -0.00002 2.08742 R13 2.84928 0.00002 0.00004 0.00003 0.00007 2.84935 R14 2.73373 0.00000 -0.00007 0.00000 -0.00007 2.73366 R15 2.09390 -0.00001 0.00004 -0.00005 0.00000 2.09389 R16 2.53816 0.00003 0.00002 0.00006 0.00009 2.53824 R17 2.04079 0.00000 0.00000 -0.00001 -0.00001 2.04078 R18 2.04813 0.00000 -0.00002 -0.00001 -0.00002 2.04810 R19 2.75208 -0.00007 -0.00001 -0.00006 -0.00007 2.75201 R20 3.20695 -0.00001 0.00002 -0.00010 -0.00008 3.20687 A1 2.15425 0.00000 0.00001 0.00000 0.00000 2.15425 A2 2.15888 0.00000 -0.00002 -0.00001 -0.00003 2.15886 A3 1.97003 0.00000 0.00001 0.00001 0.00002 1.97005 A4 2.17892 0.00001 0.00003 0.00003 0.00005 2.17897 A5 2.13834 -0.00001 -0.00005 0.00004 -0.00001 2.13833 A6 1.96586 0.00000 0.00002 -0.00007 -0.00004 1.96582 A7 2.19297 0.00000 0.00001 -0.00002 -0.00001 2.19296 A8 1.95354 0.00001 0.00001 0.00006 0.00006 1.95361 A9 2.13664 -0.00001 -0.00001 -0.00004 -0.00005 2.13659 A10 2.15698 0.00000 0.00000 -0.00001 -0.00001 2.15697 A11 2.15399 0.00000 0.00000 0.00001 0.00002 2.15401 A12 1.97222 0.00000 -0.00001 0.00000 -0.00001 1.97221 A13 1.94082 0.00000 -0.00017 -0.00002 -0.00018 1.94064 A14 1.79803 0.00001 0.00014 0.00011 0.00025 1.79828 A15 1.98302 0.00000 0.00006 0.00000 0.00006 1.98308 A16 1.82081 0.00000 0.00008 -0.00003 0.00005 1.82086 A17 1.97856 0.00000 0.00009 -0.00004 0.00005 1.97860 A18 1.92675 0.00000 -0.00020 -0.00001 -0.00022 1.92653 A19 1.89186 -0.00002 0.00000 -0.00018 -0.00018 1.89168 A20 1.85255 0.00000 0.00000 0.00006 0.00006 1.85261 A21 1.99788 0.00001 -0.00007 0.00006 -0.00001 1.99787 A22 1.90232 0.00000 0.00000 0.00004 0.00004 1.90236 A23 2.00642 0.00001 0.00003 0.00007 0.00010 2.00652 A24 1.80287 0.00000 0.00004 -0.00004 0.00001 1.80288 A25 2.00910 -0.00001 0.00000 -0.00001 -0.00001 2.00910 A26 2.07896 0.00001 0.00006 0.00002 0.00007 2.07904 A27 2.19471 0.00000 -0.00005 -0.00001 -0.00006 2.19465 A28 2.02701 0.00000 -0.00002 -0.00001 -0.00003 2.02698 A29 2.06970 0.00001 0.00004 0.00005 0.00009 2.06979 A30 2.18578 -0.00001 -0.00002 -0.00004 -0.00006 2.18572 A31 1.86151 -0.00001 -0.00006 -0.00004 -0.00010 1.86140 A32 1.68753 0.00000 0.00002 -0.00003 0.00000 1.68752 A33 1.94698 0.00001 0.00005 0.00013 0.00017 1.94715 A34 2.04341 0.00000 -0.00002 0.00006 0.00004 2.04345 D1 -0.00181 -0.00001 -0.00006 -0.00011 -0.00018 -0.00198 D2 -3.12969 0.00000 -0.00027 0.00000 -0.00027 -3.12996 D3 -3.13587 0.00000 0.00004 0.00015 0.00018 -3.13569 D4 0.01943 0.00001 -0.00016 0.00026 0.00009 0.01952 D5 0.12919 0.00000 -0.00065 0.00058 -0.00008 0.12912 D6 -3.02023 0.00001 -0.00055 0.00043 -0.00011 -3.02034 D7 -3.02492 0.00000 -0.00047 0.00048 0.00001 -3.02491 D8 0.10884 0.00000 -0.00036 0.00033 -0.00003 0.10881 D9 -2.36505 0.00001 0.00058 -0.00022 0.00036 -2.36469 D10 1.97686 0.00000 0.00048 -0.00023 0.00025 1.97710 D11 -0.10774 0.00000 0.00060 -0.00029 0.00032 -0.10742 D12 0.78873 0.00002 0.00040 -0.00012 0.00028 0.78901 D13 -1.15255 0.00001 0.00030 -0.00013 0.00017 -1.15238 D14 3.04604 0.00001 0.00042 -0.00019 0.00024 3.04628 D15 0.00109 0.00000 -0.00005 -0.00002 -0.00006 0.00102 D16 -3.13995 0.00001 0.00014 0.00004 0.00018 -3.13977 D17 -3.13190 -0.00001 -0.00017 0.00014 -0.00002 -3.13192 D18 0.01025 0.00000 0.00002 0.00020 0.00022 0.01047 D19 -0.94704 -0.00001 0.00022 -0.00030 -0.00008 -0.94711 D20 1.09429 -0.00002 0.00022 -0.00031 -0.00009 1.09420 D21 3.07093 -0.00001 0.00023 -0.00028 -0.00005 3.07089 D22 2.18702 0.00000 0.00032 -0.00044 -0.00012 2.18690 D23 -2.05484 -0.00001 0.00032 -0.00045 -0.00013 -2.05497 D24 -0.07820 0.00000 0.00034 -0.00042 -0.00009 -0.07828 D25 -0.88418 -0.00001 -0.00029 -0.00011 -0.00041 -0.88459 D26 2.29528 -0.00001 -0.00031 -0.00002 -0.00033 2.29496 D27 1.04252 0.00000 -0.00016 -0.00001 -0.00017 1.04236 D28 -2.06120 0.00000 -0.00017 0.00009 -0.00008 -2.06129 D29 3.13933 -0.00001 -0.00030 -0.00007 -0.00037 3.13896 D30 0.03560 0.00000 -0.00032 0.00003 -0.00029 0.03531 D31 3.02678 0.00001 0.00000 -0.00007 -0.00007 3.02671 D32 1.02124 -0.00001 -0.00004 -0.00019 -0.00022 1.02102 D33 0.99801 0.00000 0.00010 -0.00009 0.00001 0.99802 D34 -1.00753 -0.00001 0.00006 -0.00020 -0.00014 -1.00767 D35 -1.13326 0.00001 0.00005 -0.00001 0.00004 -1.13322 D36 -3.13880 -0.00001 0.00001 -0.00013 -0.00011 -3.13891 D37 0.91323 0.00000 -0.00012 0.00005 -0.00007 0.91316 D38 -2.25730 0.00000 0.00006 0.00010 0.00015 -2.25714 D39 -1.09583 0.00000 -0.00012 0.00005 -0.00007 -1.09590 D40 2.01682 0.00001 0.00006 0.00010 0.00016 2.01698 D41 -3.10949 0.00000 -0.00019 0.00003 -0.00016 -3.10965 D42 0.00317 0.00000 -0.00002 0.00008 0.00006 0.00323 D43 -1.10901 0.00002 0.00005 -0.00012 -0.00006 -1.10908 D44 0.92530 0.00000 0.00005 -0.00028 -0.00022 0.92507 D45 3.06644 0.00000 0.00011 -0.00019 -0.00008 3.06636 D46 0.00147 0.00000 0.00017 0.00008 0.00025 0.00172 D47 3.10235 0.00000 0.00019 -0.00003 0.00016 3.10251 D48 -3.10897 0.00000 -0.00002 0.00003 0.00000 -3.10897 D49 -0.00809 0.00000 -0.00001 -0.00008 -0.00008 -0.00817 D50 0.06786 0.00001 -0.00005 0.00030 0.00025 0.06811 D51 -1.86757 0.00001 0.00000 0.00032 0.00032 -1.86726 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000979 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-3.943895D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3359 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0808 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0798 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4854 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5068 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3329 -DE/DX = 0.0 ! ! R7 R(3,7) 1.53 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0816 -DE/DX = 0.0 ! ! R9 R(4,14) 1.0814 -DE/DX = 0.0 ! ! R10 R(6,10) 1.4939 -DE/DX = 0.0 ! ! R11 R(6,16) 1.8809 -DE/DX = 0.0 ! ! R12 R(6,19) 1.1046 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5078 -DE/DX = 0.0 ! ! R14 R(7,17) 1.4466 -DE/DX = 0.0 ! ! R15 R(7,18) 1.108 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3431 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0799 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0838 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4563 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.4294 -DE/DX = 0.0 ! ! A2 A(2,1,13) 123.6949 -DE/DX = 0.0 ! ! A3 A(5,1,13) 112.8744 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.8427 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.5176 -DE/DX = 0.0 ! ! A6 A(3,2,6) 112.6356 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.6481 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9297 -DE/DX = 0.0 ! ! A9 A(4,3,7) 122.4207 -DE/DX = 0.0 ! ! A10 A(3,4,8) 123.5856 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.4147 -DE/DX = 0.0 ! ! A12 A(8,4,14) 112.9996 -DE/DX = 0.0 ! ! A13 A(2,6,10) 111.2009 -DE/DX = 0.0 ! ! A14 A(2,6,16) 103.0193 -DE/DX = 0.0 ! ! A15 A(2,6,19) 113.6189 -DE/DX = 0.0 ! ! A16 A(10,6,16) 104.3245 -DE/DX = 0.0 ! ! A17 A(10,6,19) 113.3629 -DE/DX = 0.0 ! ! A18 A(16,6,19) 110.3944 -DE/DX = 0.0 ! ! A19 A(3,7,9) 108.3958 -DE/DX = 0.0 ! ! A20 A(3,7,17) 106.1432 -DE/DX = 0.0 ! ! A21 A(3,7,18) 114.4701 -DE/DX = 0.0 ! ! A22 A(9,7,17) 108.9952 -DE/DX = 0.0 ! ! A23 A(9,7,18) 114.9593 -DE/DX = 0.0 ! ! A24 A(17,7,18) 103.2969 -DE/DX = 0.0 ! ! A25 A(7,9,10) 115.1132 -DE/DX = 0.0 ! ! A26 A(7,9,11) 119.1158 -DE/DX = 0.0 ! ! A27 A(10,9,11) 125.7477 -DE/DX = 0.0 ! ! A28 A(6,10,9) 116.1393 -DE/DX = 0.0 ! ! A29 A(6,10,12) 118.5852 -DE/DX = 0.0 ! ! A30 A(9,10,12) 125.2358 -DE/DX = 0.0 ! ! A31 A(6,16,15) 106.6564 -DE/DX = 0.0 ! ! A32 A(6,16,17) 96.6882 -DE/DX = 0.0 ! ! A33 A(15,16,17) 111.5537 -DE/DX = 0.0 ! ! A34 A(7,17,16) 117.0789 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.1036 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -179.3183 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -179.6722 -DE/DX = 0.0 ! ! D4 D(13,1,2,6) 1.1131 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 7.4023 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) -173.0464 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -173.3151 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 6.2361 -DE/DX = 0.0 ! ! D9 D(1,2,6,10) -135.5074 -DE/DX = 0.0 ! ! D10 D(1,2,6,16) 113.2655 -DE/DX = 0.0 ! ! D11 D(1,2,6,19) -6.1728 -DE/DX = 0.0 ! ! D12 D(3,2,6,10) 45.1909 -DE/DX = 0.0 ! ! D13 D(3,2,6,16) -66.0362 -DE/DX = 0.0 ! ! D14 D(3,2,6,19) 174.5255 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) 0.0623 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) -179.9057 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) -179.4446 -DE/DX = 0.0 ! ! D18 D(7,3,4,14) 0.5874 -DE/DX = 0.0 ! ! D19 D(2,3,7,9) -54.2612 -DE/DX = 0.0 ! ! D20 D(2,3,7,17) 62.6984 -DE/DX = 0.0 ! ! D21 D(2,3,7,18) 175.9516 -DE/DX = 0.0 ! ! D22 D(4,3,7,9) 125.3068 -DE/DX = 0.0 ! ! D23 D(4,3,7,17) -117.7336 -DE/DX = 0.0 ! ! D24 D(4,3,7,18) -4.4804 -DE/DX = 0.0 ! ! D25 D(2,6,10,9) -50.6596 -DE/DX = 0.0 ! ! D26 D(2,6,10,12) 131.51 -DE/DX = 0.0 ! ! D27 D(16,6,10,9) 59.7321 -DE/DX = 0.0 ! ! D28 D(16,6,10,12) -118.0983 -DE/DX = 0.0 ! ! D29 D(19,6,10,9) 179.8704 -DE/DX = 0.0 ! ! D30 D(19,6,10,12) 2.04 -DE/DX = 0.0 ! ! D31 D(2,6,16,15) 173.4217 -DE/DX = 0.0 ! ! D32 D(2,6,16,17) 58.5129 -DE/DX = 0.0 ! ! D33 D(10,6,16,15) 57.1816 -DE/DX = 0.0 ! ! D34 D(10,6,16,17) -57.7272 -DE/DX = 0.0 ! ! D35 D(19,6,16,15) -64.9311 -DE/DX = 0.0 ! ! D36 D(19,6,16,17) -179.8398 -DE/DX = 0.0 ! ! D37 D(3,7,9,10) 52.3241 -DE/DX = 0.0 ! ! D38 D(3,7,9,11) -129.3337 -DE/DX = 0.0 ! ! D39 D(17,7,9,10) -62.7867 -DE/DX = 0.0 ! ! D40 D(17,7,9,11) 115.5555 -DE/DX = 0.0 ! ! D41 D(18,7,9,10) -178.1604 -DE/DX = 0.0 ! ! D42 D(18,7,9,11) 0.1818 -DE/DX = 0.0 ! ! D43 D(3,7,17,16) -63.5417 -DE/DX = 0.0 ! ! D44 D(9,7,17,16) 53.0156 -DE/DX = 0.0 ! ! D45 D(18,7,17,16) 175.694 -DE/DX = 0.0 ! ! D46 D(7,9,10,6) 0.0843 -DE/DX = 0.0 ! ! D47 D(7,9,10,12) 177.7517 -DE/DX = 0.0 ! ! D48 D(11,9,10,6) -178.1311 -DE/DX = 0.0 ! ! D49 D(11,9,10,12) -0.4637 -DE/DX = 0.0 ! ! D50 D(6,16,17,7) 3.8884 -DE/DX = 0.0 ! ! D51 D(15,16,17,7) -107.004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.521931 0.842155 0.103320 2 6 0 -2.456051 0.067242 0.322427 3 6 0 -2.446594 -1.413984 0.211882 4 6 0 -3.445946 -2.164823 -0.250883 5 1 0 -4.490562 0.455948 -0.180680 6 6 0 -1.118397 0.626725 0.732331 7 6 0 -1.122814 -2.014210 0.689707 8 1 0 -4.385725 -1.760115 -0.601349 9 6 0 0.000640 -1.351421 -0.066560 10 6 0 -0.007830 -0.008601 -0.038785 11 1 0 0.743496 -1.967784 -0.550840 12 1 0 0.738330 0.631008 -0.495751 13 1 0 -3.506585 1.918808 0.184145 14 1 0 -3.400548 -3.243443 -0.314175 15 8 0 0.442614 0.336172 2.902136 16 16 0 -0.903616 -0.027899 2.482559 17 8 0 -1.010578 -1.675858 2.091724 18 1 0 -1.095371 -3.121910 0.691879 19 1 0 -1.079916 1.730669 0.726817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335889 0.000000 3 C 2.501659 1.485375 0.000000 4 C 3.028721 2.508126 1.332898 0.000000 5 H 1.080767 2.131536 2.797956 2.822161 0.000000 6 C 2.493801 1.506771 2.489873 3.765228 3.497750 7 C 3.776034 2.498972 1.530026 2.510844 4.266261 8 H 2.830990 2.813581 2.131051 1.081572 2.258072 9 C 4.153209 2.863433 2.463817 3.546062 4.842572 10 C 3.618410 2.475886 2.825863 4.063856 4.508972 11 H 5.149520 3.891147 3.326427 4.204786 5.779867 12 H 4.307354 3.345342 3.850516 5.038333 5.241300 13 H 1.079792 2.133317 3.497407 4.107185 1.800352 14 H 4.108667 3.501138 2.129245 1.081428 3.858943 15 O 4.879243 3.889664 4.318337 5.596196 5.818448 16 S 3.643260 2.661819 3.075384 4.301348 4.493677 17 O 4.074436 2.873708 2.380026 3.414368 4.671049 18 H 4.684913 3.486924 2.230070 2.707401 5.008967 19 H 2.672386 2.196421 3.467247 4.661422 3.752462 6 7 8 9 10 6 C 0.000000 7 C 2.641283 0.000000 8 H 4.260415 3.518235 0.000000 9 C 2.409053 1.507773 4.437705 0.000000 10 C 1.493860 2.407563 4.748709 1.343134 0.000000 11 H 3.441607 2.241479 5.133672 1.079938 2.159882 12 H 2.226126 3.444756 5.655489 2.158337 1.083823 13 H 2.770096 4.626726 3.863206 4.801863 4.000737 14 H 4.613197 2.776123 1.803692 3.899889 4.695804 15 O 2.688723 3.587437 6.323107 3.443322 2.995127 16 S 1.880947 2.684735 4.963481 3.011212 2.675814 17 O 2.676091 1.446627 4.318721 2.405413 2.885189 18 H 3.748924 1.108042 3.788582 2.216100 3.377767 19 H 1.104627 3.745308 4.987782 3.361001 2.181874 11 12 13 14 15 11 H 0.000000 12 H 2.599381 0.000000 13 H 5.805945 4.487761 0.000000 14 H 4.342398 5.672270 5.187331 0.000000 15 O 4.161945 3.423450 5.048603 6.158587 0.000000 16 S 3.959501 3.464170 3.980933 4.939242 1.456341 17 O 3.185144 3.882697 4.773943 3.735990 2.610900 18 H 2.501558 4.342501 5.610757 2.518086 4.382803 19 H 4.316920 2.451519 2.493715 5.586661 2.999122 16 17 18 19 16 S 0.000000 17 O 1.697045 0.000000 18 H 3.579974 2.014403 0.000000 19 H 2.491238 3.670449 4.852729 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 1.798936 2.049840 0.021783 2 6 0 1.070615 0.939848 0.170328 3 6 0 1.526443 -0.428250 -0.185861 4 6 0 2.759088 -0.761413 -0.568228 5 1 0 2.803721 2.053858 -0.376272 6 6 0 -0.334567 0.959776 0.713859 7 6 0 0.401770 -1.457354 -0.055338 8 1 0 3.569981 -0.051402 -0.658423 9 6 0 -0.171471 -1.361851 1.335939 10 6 0 -0.541433 -0.128055 1.716579 11 1 0 -0.277432 -2.261730 1.923524 12 1 0 -1.002703 0.121751 2.664998 13 1 0 1.450550 3.035535 0.291939 14 1 0 3.051643 -1.771330 -0.821142 15 8 0 -2.733870 0.270312 -0.284747 16 16 0 -1.368774 0.431614 -0.765810 17 8 0 -0.612640 -1.067865 -1.010325 18 1 0 0.676497 -2.480969 -0.378594 19 1 0 -0.656064 1.953634 1.073148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650096 0.9800912 0.8638998 ********************************************************************** 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 -- -1.17483 -1.11395 -1.04101 -1.01048 -0.99284 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80176 -0.78429 -0.71287 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60074 -0.56067 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47775 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38629 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01384 0.03072 0.04614 Alpha virt. eigenvalues -- 0.05557 0.11178 0.11456 0.12666 0.13097 Alpha virt. eigenvalues -- 0.13533 0.14638 0.18445 0.18838 0.19455 Alpha virt. eigenvalues -- 0.19810 0.20259 0.20494 0.20580 0.20896 Alpha virt. eigenvalues -- 0.21124 0.21381 0.21588 0.21766 0.22625 Alpha virt. eigenvalues -- 0.22674 0.23115 0.26571 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17483 -1.11395 -1.04101 -1.01048 -0.99284 1 1 C 1S 0.05282 -0.11032 -0.32617 -0.15167 0.31593 2 1PX -0.02878 0.03200 0.06469 -0.01054 -0.08160 3 1PY -0.03309 0.05992 0.10819 0.05678 -0.05424 4 1PZ 0.00518 -0.00541 -0.01443 0.01594 0.01913 5 2 C 1S 0.18044 -0.25084 -0.39764 -0.11021 0.27659 6 1PX -0.06385 0.00890 -0.05187 -0.14812 -0.02929 7 1PY -0.04678 0.06063 -0.05819 0.01209 0.18083 8 1PZ 0.00783 0.00089 0.00248 0.08058 0.01141 9 3 C 1S 0.15926 -0.29670 -0.21369 -0.32520 -0.26889 10 1PX -0.07404 0.06127 -0.08514 -0.13123 -0.07646 11 1PY 0.00922 0.00196 -0.11436 0.01266 0.17310 12 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02006 13 4 C 1S 0.04095 -0.13489 -0.18229 -0.35914 -0.30160 14 1PX -0.03466 0.07584 0.05064 0.09907 0.09131 15 1PY 0.00746 -0.01700 -0.05138 -0.03613 0.02266 16 1PZ 0.00995 -0.02302 -0.02732 -0.02403 -0.02804 17 5 H 1S 0.01405 -0.03964 -0.12370 -0.08241 0.10193 18 6 C 1S 0.28230 -0.14380 -0.20813 0.25195 0.20639 19 1PX -0.01903 -0.09725 -0.08571 -0.03626 0.06453 20 1PY -0.08807 0.05442 -0.02951 -0.08461 0.06842 21 1PZ -0.04891 -0.01656 0.00576 0.09617 -0.06261 22 7 C 1S 0.22279 -0.32566 0.17620 -0.07232 -0.27399 23 1PX -0.05910 0.01477 -0.15980 -0.05480 -0.11661 24 1PY 0.08890 -0.07997 0.00113 -0.02291 0.02595 25 1PZ 0.00389 0.00118 -0.10516 0.16049 -0.10203 26 8 H 1S 0.01163 -0.04425 -0.08571 -0.14371 -0.09401 27 9 C 1S 0.19187 -0.22664 0.03532 0.32564 -0.27029 28 1PX -0.00321 -0.02633 -0.00755 -0.05054 -0.03510 29 1PY 0.08146 -0.06162 -0.03503 0.13572 -0.00525 30 1PZ -0.05928 0.06790 -0.05445 0.06011 0.03375 31 10 C 1S 0.21978 -0.17914 -0.07491 0.44149 -0.09918 32 1PX 0.02103 -0.05279 -0.02044 0.02675 -0.01939 33 1PY -0.00465 0.03894 -0.05330 -0.04917 0.12493 34 1PZ -0.10013 0.05906 0.01426 -0.05545 -0.00804 35 11 H 1S 0.04648 -0.06483 0.01628 0.11329 -0.11172 36 12 H 1S 0.05922 -0.04572 -0.03102 0.16771 -0.03099 37 13 H 1S 0.01855 -0.03358 -0.11817 -0.04123 0.13778 38 14 H 1S 0.01301 -0.04653 -0.05221 -0.13489 -0.13529 39 15 O 1S 0.39397 0.49883 -0.10821 -0.10950 -0.21255 40 1PX 0.22867 0.20503 -0.02715 -0.02810 -0.02798 41 1PY 0.01129 0.02741 -0.02795 0.00669 -0.01514 42 1PZ -0.05388 -0.07610 0.00411 0.02950 0.01722 43 16 S 1S 0.52264 0.27370 0.01940 -0.04699 0.11101 44 1PX -0.08341 -0.28347 0.07696 0.04387 0.16379 45 1PY -0.10785 -0.00371 -0.14167 0.07037 -0.05689 46 1PZ 0.16682 0.05735 -0.05582 0.06093 -0.00879 47 1D 0 -0.02316 -0.02164 -0.00835 0.01754 -0.00100 48 1D+1 -0.01766 -0.03892 -0.00028 0.01640 0.01566 49 1D-1 0.00382 0.00045 -0.00074 0.00050 0.01259 50 1D+2 0.03954 0.04549 -0.02103 -0.00595 -0.02507 51 1D-2 -0.00322 0.01224 -0.02174 0.00748 -0.01317 52 17 O 1S 0.30183 -0.20391 0.59880 -0.29500 0.33273 53 1PX 0.00407 -0.12760 0.06052 -0.04018 -0.06333 54 1PY 0.10048 0.02798 0.02202 -0.01401 0.10098 55 1PZ 0.11698 -0.09061 0.11235 -0.01404 -0.01489 56 18 H 1S 0.05727 -0.10946 0.06969 -0.05330 -0.13524 57 19 H 1S 0.08821 -0.03354 -0.09778 0.09585 0.10453 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86734 -0.80176 -0.78429 -0.71287 1 1 C 1S 0.37976 0.24372 -0.05588 -0.21307 -0.22153 2 1PX -0.01245 0.06668 0.01653 -0.02788 -0.19157 3 1PY -0.01921 0.01920 -0.07797 -0.16696 -0.16849 4 1PZ 0.00497 -0.01476 -0.02988 0.00415 0.05567 5 2 C 1S 0.11743 -0.10165 0.10411 0.23467 0.22384 6 1PX 0.14673 0.18736 0.07824 0.05664 -0.16078 7 1PY 0.16511 0.12677 -0.14464 -0.24236 0.06167 8 1PZ -0.02593 -0.02685 -0.09049 -0.01003 0.07160 9 3 C 1S -0.12496 -0.10445 0.13870 0.22597 -0.20153 10 1PX -0.15761 0.24777 -0.08035 -0.08797 0.09508 11 1PY 0.01067 0.03843 0.12883 0.22677 0.13860 12 1PZ 0.05336 -0.05075 0.06764 0.05693 0.02940 13 4 C 1S -0.31393 0.27804 -0.15243 -0.18029 0.19337 14 1PX 0.02443 0.06897 -0.06559 -0.11174 0.22104 15 1PY -0.00470 0.03311 0.06336 0.10639 -0.00398 16 1PZ -0.00508 -0.01059 0.03676 0.04613 -0.04610 17 5 H 1S 0.16307 0.15456 -0.01644 -0.12139 -0.21813 18 6 C 1S -0.27649 -0.22357 -0.27471 -0.11322 0.12885 19 1PX 0.08632 -0.05710 0.04165 0.16726 0.20626 20 1PY 0.04262 -0.05871 -0.09527 -0.10491 0.14106 21 1PZ -0.00692 0.11280 -0.21483 0.10649 -0.12240 22 7 C 1S 0.29274 -0.28848 -0.08220 -0.18971 -0.09901 23 1PX -0.07886 -0.10311 0.06622 0.00963 -0.18834 24 1PY -0.08126 -0.01627 0.10077 0.16922 -0.10955 25 1PZ 0.05299 0.04183 0.22024 -0.08914 0.13359 26 8 H 1S -0.13015 0.17305 -0.07897 -0.10103 0.18433 27 9 C 1S 0.24741 0.24691 0.21677 -0.10065 0.25158 28 1PX 0.04013 -0.11790 0.02908 -0.04027 0.01295 29 1PY -0.09004 0.10011 -0.04751 0.15606 -0.19325 30 1PZ -0.07411 0.19263 0.01268 0.11013 0.00816 31 10 C 1S -0.10874 0.31956 -0.17885 0.16365 -0.22788 32 1PX 0.03159 -0.02418 0.05196 0.03116 0.09244 33 1PY -0.16095 -0.17514 -0.23451 -0.00459 -0.12044 34 1PZ 0.02977 0.09910 -0.03041 0.06475 -0.08705 35 11 H 1S 0.12955 0.13158 0.12288 -0.08544 0.21839 36 12 H 1S -0.06130 0.17649 -0.14300 0.09851 -0.19449 37 13 H 1S 0.16835 0.10819 -0.07560 -0.18203 -0.15615 38 14 H 1S -0.13678 0.12214 -0.12060 -0.16563 0.14042 39 15 O 1S 0.27957 0.00279 -0.28159 0.32036 0.14416 40 1PX -0.01295 -0.00864 0.08994 -0.11362 -0.08424 41 1PY 0.00530 -0.03292 -0.03127 -0.02776 -0.00530 42 1PZ -0.02135 -0.01560 -0.04907 0.00222 0.01445 43 16 S 1S -0.20607 -0.03168 0.33921 -0.31867 -0.13041 44 1PX -0.16882 -0.03471 0.10901 -0.10078 -0.00106 45 1PY 0.01823 -0.13255 -0.11651 -0.06657 0.01448 46 1PZ -0.03882 -0.08172 -0.07737 -0.07581 -0.00501 47 1D 0 -0.01040 -0.01008 -0.01471 -0.01361 -0.00691 48 1D+1 -0.02121 -0.01482 0.00218 -0.01819 0.00639 49 1D-1 -0.01633 0.00044 0.00565 -0.00819 0.00364 50 1D+2 0.02558 -0.01898 -0.02351 0.01422 0.00062 51 1D-2 0.01061 -0.01611 -0.02072 -0.00409 0.00954 52 17 O 1S -0.02170 0.25527 -0.15798 0.17976 0.10767 53 1PX 0.11504 -0.15453 -0.21125 0.02748 -0.07186 54 1PY -0.16589 0.06507 0.29358 -0.04035 -0.08595 55 1PZ 0.07863 -0.06872 -0.03666 -0.06881 -0.00429 56 18 H 1S 0.14702 -0.13479 -0.11560 -0.16328 -0.03242 57 19 H 1S -0.11357 -0.09668 -0.22223 -0.11529 0.07218 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60074 -0.56067 1 1 C 1S 0.04501 0.08477 0.02510 0.02954 0.00247 2 1PX 0.16130 -0.00341 0.26630 -0.08137 0.26325 3 1PY 0.03442 0.27752 0.13809 0.23106 0.07142 4 1PZ -0.06160 0.07009 -0.08259 -0.01785 -0.14000 5 2 C 1S -0.03336 -0.10624 -0.17829 -0.05547 0.01194 6 1PX 0.01955 -0.18514 0.07108 -0.20637 -0.07850 7 1PY -0.11674 0.02050 -0.18757 0.01630 -0.23572 8 1PZ -0.02918 0.15176 -0.04173 -0.07821 -0.08289 9 3 C 1S -0.14627 0.03729 0.15417 0.07471 -0.02420 10 1PX -0.08629 -0.07294 0.19194 -0.06715 -0.32715 11 1PY 0.15580 -0.23901 0.13184 -0.10528 0.12315 12 1PZ 0.03780 0.07755 -0.00143 -0.14017 0.04704 13 4 C 1S 0.10070 0.01941 -0.06206 0.01606 -0.00051 14 1PX 0.30204 -0.03537 -0.20724 -0.11188 0.36049 15 1PY 0.06311 -0.18006 0.28948 -0.10624 0.01689 16 1PZ -0.07509 0.02294 0.11630 -0.05759 -0.12421 17 5 H 1S 0.13951 0.02431 0.19699 -0.03124 0.21416 18 6 C 1S -0.04937 0.08067 0.19595 0.00069 0.02596 19 1PX -0.01584 0.17585 -0.24389 0.01950 0.00420 20 1PY -0.29227 -0.02237 0.11260 0.09283 0.05159 21 1PZ -0.04992 0.10074 0.06284 -0.31684 -0.05823 22 7 C 1S 0.00130 -0.01555 -0.11511 -0.14892 0.06305 23 1PX -0.24990 0.19394 -0.13717 0.00319 0.13980 24 1PY 0.17617 0.15792 0.02707 0.27356 0.03266 25 1PZ 0.03752 0.22183 0.12681 -0.24225 -0.03651 26 8 H 1S 0.22990 -0.08191 -0.01224 -0.09283 0.21522 27 9 C 1S -0.08089 0.02129 0.14411 0.08274 -0.01873 28 1PX -0.01879 0.14125 0.00204 -0.15227 0.05461 29 1PY 0.25513 0.08211 -0.20268 0.09672 -0.26869 30 1PZ -0.24356 -0.09862 -0.04215 0.27681 0.13510 31 10 C 1S -0.00903 -0.06720 -0.14917 -0.06438 -0.01162 32 1PX 0.06450 0.16366 -0.00817 0.01534 -0.09726 33 1PY -0.02420 0.03267 0.06326 -0.32747 0.13322 34 1PZ -0.28180 -0.16013 -0.17329 0.02112 0.27059 35 11 H 1S -0.25743 -0.07512 0.16981 0.09534 0.19156 36 12 H 1S -0.18458 -0.16339 -0.16264 -0.07934 0.21230 37 13 H 1S -0.00279 0.21477 0.03484 0.16858 -0.03119 38 14 H 1S 0.07573 0.10234 -0.26625 0.05657 0.08300 39 15 O 1S 0.03729 0.22987 0.08750 0.08816 0.15129 40 1PX -0.01635 -0.20696 -0.08577 -0.06683 -0.18644 41 1PY -0.00539 -0.13545 0.02584 0.13327 -0.02436 42 1PZ 0.07668 0.00759 0.12794 0.09270 0.04934 43 16 S 1S -0.06072 -0.17634 -0.11814 0.01141 0.01945 44 1PX 0.04083 0.05582 0.04488 0.10713 0.14839 45 1PY 0.01338 -0.23157 0.05799 0.23104 -0.01218 46 1PZ 0.13320 -0.12988 0.13743 0.10432 -0.06188 47 1D 0 0.01127 -0.02151 0.02216 0.01227 -0.00332 48 1D+1 0.01376 -0.00061 0.01151 0.01215 0.00840 49 1D-1 -0.02064 0.01055 0.01217 0.00751 0.01559 50 1D+2 0.00895 -0.03305 -0.02011 0.02767 -0.01298 51 1D-2 -0.00080 -0.02295 0.00267 -0.00114 -0.01943 52 17 O 1S -0.14376 0.06258 0.09022 -0.00950 -0.03558 53 1PX 0.12882 -0.23510 -0.06291 0.33717 0.08875 54 1PY -0.02783 0.27174 -0.08173 -0.01538 0.22000 55 1PZ 0.26941 -0.14076 0.02534 0.01784 -0.09479 56 18 H 1S -0.15536 -0.11005 -0.12846 -0.19697 0.04774 57 19 H 1S -0.19901 0.01736 0.22270 -0.00919 0.03241 16 17 18 19 20 O O O O O Eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50995 -0.48439 1 1 C 1S 0.00184 -0.02922 0.00654 -0.02506 0.01510 2 1PX -0.15917 -0.22989 0.15470 -0.06279 -0.24574 3 1PY -0.27178 0.24359 -0.29397 -0.08469 0.10738 4 1PZ -0.03784 0.16302 -0.05741 -0.03294 0.12273 5 2 C 1S -0.00621 -0.03108 -0.02993 -0.07500 0.01059 6 1PX 0.16482 -0.03393 0.21747 0.00901 0.14983 7 1PY 0.24033 -0.01968 0.06194 0.15933 -0.05108 8 1PZ -0.15031 0.07493 -0.00568 -0.05583 -0.04965 9 3 C 1S -0.02435 0.07102 0.01655 -0.04715 0.04965 10 1PX 0.04762 -0.02486 -0.18456 0.02956 -0.08286 11 1PY -0.09344 0.04160 -0.09300 -0.07170 0.05459 12 1PZ -0.10572 0.04055 0.07946 -0.04421 0.19964 13 4 C 1S -0.00012 0.03813 -0.01387 -0.00884 -0.00260 14 1PX -0.11646 0.07856 0.09203 0.10864 0.14031 15 1PY -0.09848 0.24038 -0.25008 0.43808 -0.05474 16 1PZ -0.02879 0.03806 -0.04075 0.03167 0.07372 17 5 H 1S -0.10250 -0.19873 0.11121 -0.03140 -0.20100 18 6 C 1S -0.04103 -0.09107 0.00866 -0.00466 -0.10060 19 1PX -0.23259 0.07812 -0.15581 -0.06454 -0.21652 20 1PY 0.07120 0.25061 0.30695 0.21292 -0.09138 21 1PZ -0.05089 0.11572 0.20058 -0.07010 -0.07547 22 7 C 1S 0.04484 0.05503 -0.00852 0.11900 0.00560 23 1PX -0.07229 -0.19131 0.02773 0.14929 0.07531 24 1PY 0.10145 0.27201 0.32566 -0.08033 0.03166 25 1PZ 0.06560 0.09074 0.09210 -0.00041 0.24288 26 8 H 1S -0.10696 0.16086 -0.06092 0.26493 0.03530 27 9 C 1S -0.01418 -0.00058 0.08150 0.00273 0.00245 28 1PX -0.06798 0.04622 0.08776 0.03919 0.12826 29 1PY -0.05122 -0.07524 0.09147 0.33314 -0.02197 30 1PZ -0.11626 -0.12074 -0.03680 -0.04108 -0.16406 31 10 C 1S 0.00369 -0.02069 -0.05600 0.03255 0.01580 32 1PX -0.19484 -0.07465 0.08557 0.09180 -0.08939 33 1PY 0.02257 0.06060 -0.05602 -0.23794 0.07769 34 1PZ 0.07320 0.26029 -0.03367 -0.01400 0.06873 35 11 H 1S -0.01790 -0.00765 -0.03189 -0.22359 -0.06333 36 12 H 1S 0.11310 0.19114 -0.08819 -0.06145 0.10259 37 13 H 1S -0.14486 0.22891 -0.22856 -0.06009 0.16659 38 14 H 1S 0.04270 -0.13679 0.18039 -0.28844 0.05397 39 15 O 1S 0.21689 -0.09528 -0.10074 0.11043 0.02544 40 1PX -0.24870 0.11824 0.11071 -0.22966 -0.01776 41 1PY -0.16233 -0.03428 0.17936 0.08153 0.41671 42 1PZ 0.30414 -0.17671 -0.17105 -0.06590 0.31772 43 16 S 1S -0.06224 -0.00933 -0.01783 0.09106 0.01107 44 1PX 0.25395 -0.12907 -0.16116 0.10844 0.05418 45 1PY -0.15045 -0.07947 0.11308 0.08562 0.26333 46 1PZ 0.15316 -0.09513 -0.09832 -0.16695 0.15256 47 1D 0 0.01590 -0.04267 -0.01986 -0.00321 0.04309 48 1D+1 0.01125 -0.01465 -0.02278 0.01957 -0.03169 49 1D-1 0.00050 -0.02158 0.01187 0.02809 0.03540 50 1D+2 -0.06884 0.01431 0.02651 -0.01627 -0.02211 51 1D-2 -0.02308 -0.01089 -0.02611 -0.02580 -0.05578 52 17 O 1S -0.14149 -0.10390 0.07254 0.01406 0.17963 53 1PX -0.02391 0.06363 0.10258 0.06203 -0.12476 54 1PY 0.28752 0.08382 0.01625 0.15717 -0.11598 55 1PZ 0.27882 0.33594 -0.06551 -0.22204 -0.26196 56 18 H 1S -0.07100 -0.21967 -0.24108 0.13904 -0.06056 57 19 H 1S 0.05574 0.13297 0.27567 0.13301 -0.07683 21 22 23 24 25 O O O O O Eigenvalues -- -0.47775 -0.47413 -0.45597 -0.43657 -0.41083 1 1 C 1S 0.03329 0.00818 0.00314 -0.01218 -0.02550 2 1PX -0.14494 -0.14442 0.24716 0.08298 0.01097 3 1PY -0.09316 -0.00592 -0.17673 0.05163 0.06962 4 1PZ 0.10686 0.10688 0.10805 0.36781 -0.05470 5 2 C 1S -0.04263 -0.02136 -0.01764 0.02205 0.02317 6 1PX 0.11728 0.14560 -0.10807 0.27447 -0.02940 7 1PY 0.16007 0.02332 0.16149 -0.20880 -0.07989 8 1PZ 0.06007 0.00870 0.34854 0.31797 -0.06112 9 3 C 1S -0.04490 0.04688 -0.06417 0.00829 -0.02646 10 1PX 0.04129 -0.20533 0.15159 0.08795 -0.00858 11 1PY -0.08648 -0.03525 -0.28925 0.16692 0.17879 12 1PZ -0.09806 0.01723 0.20591 0.33128 -0.29745 13 4 C 1S 0.01124 -0.02660 0.01380 -0.01789 -0.00012 14 1PX -0.02522 0.19603 -0.01004 0.08257 -0.10698 15 1PY 0.12368 0.13145 0.12150 -0.16733 0.00608 16 1PZ -0.02284 -0.05118 0.25333 0.22782 -0.29179 17 5 H 1S -0.11190 -0.12242 0.15995 -0.06286 0.00809 18 6 C 1S 0.01613 -0.00872 -0.01048 -0.03214 -0.06069 19 1PX -0.03844 -0.14767 0.26825 -0.09998 0.16469 20 1PY -0.35217 0.02282 -0.02867 0.10903 0.11461 21 1PZ 0.23787 0.14407 -0.10570 0.08730 0.24509 22 7 C 1S -0.02221 0.00357 0.01187 -0.01512 0.00732 23 1PX 0.00351 0.23745 0.04169 -0.04422 -0.03823 24 1PY 0.10967 0.06193 0.10918 -0.17021 -0.16429 25 1PZ -0.09289 -0.16013 0.01709 -0.18938 -0.04445 26 8 H 1S 0.05112 0.16596 0.06190 -0.07221 -0.04802 27 9 C 1S 0.03812 0.00898 -0.02920 -0.03595 0.00464 28 1PX 0.03963 -0.05400 0.15846 -0.12589 0.09872 29 1PY -0.26633 0.00134 -0.02551 0.08179 0.07802 30 1PZ 0.07950 0.21030 0.08239 0.15639 0.06847 31 10 C 1S 0.01907 -0.03713 -0.02083 -0.02034 0.01191 32 1PX 0.06863 0.04141 0.11482 0.03208 0.22494 33 1PY 0.30017 -0.05526 0.02158 -0.13303 -0.00396 34 1PZ -0.22730 -0.16459 0.20449 -0.05550 0.01634 35 11 H 1S 0.22851 0.09872 0.02109 0.00188 -0.02886 36 12 H 1S -0.11660 -0.16373 0.09867 -0.09521 -0.06670 37 13 H 1S 0.00275 0.05955 -0.17620 0.09244 0.02763 38 14 H 1S -0.08797 -0.05807 -0.13917 0.10172 0.03578 39 15 O 1S 0.03198 -0.09374 -0.02049 0.05996 -0.02145 40 1PX -0.11476 0.36672 0.17085 -0.19815 0.16232 41 1PY 0.20077 -0.34782 0.13111 0.03672 0.45963 42 1PZ -0.16526 0.31790 0.32138 0.01556 0.31298 43 16 S 1S 0.07137 -0.14512 -0.01668 0.12896 -0.06797 44 1PX 0.03069 -0.06803 0.02945 0.10818 -0.04378 45 1PY 0.08869 -0.22459 0.02887 0.00579 -0.06954 46 1PZ -0.14814 0.24459 0.17269 -0.07138 0.00840 47 1D 0 -0.00906 0.03315 0.00578 0.00151 -0.03432 48 1D+1 0.00821 -0.08121 -0.06262 0.01837 -0.12066 49 1D-1 0.00667 -0.01839 -0.00653 -0.00041 0.01098 50 1D+2 0.03706 0.00364 0.00049 -0.04172 -0.02164 51 1D-2 -0.06648 0.06092 -0.03353 -0.04159 -0.15667 52 17 O 1S -0.03663 0.00324 0.02056 -0.08655 -0.03931 53 1PX 0.35947 0.05925 0.07345 0.09692 -0.08217 54 1PY 0.24632 0.01268 0.05780 0.15637 0.29646 55 1PZ -0.09370 -0.14318 0.09561 0.17994 0.18357 56 18 H 1S -0.07352 0.03883 -0.08124 0.16966 0.14691 57 19 H 1S -0.16496 0.07880 -0.12115 0.11236 0.08044 26 27 28 29 30 O O O O V Eigenvalues -- -0.40025 -0.38629 -0.36634 -0.32435 -0.01177 1 1 C 1S -0.02221 0.01380 -0.00075 -0.00628 0.00110 2 1PX 0.03150 -0.11176 -0.18748 -0.05879 0.18836 3 1PY 0.06345 0.01027 0.07186 0.02397 -0.06449 4 1PZ 0.00374 -0.09715 -0.47555 -0.20425 0.47596 5 2 C 1S 0.01921 -0.05239 0.01284 0.00405 -0.01092 6 1PX 0.00471 0.09745 -0.12796 -0.07458 -0.13701 7 1PY -0.08481 0.00814 0.01551 0.02619 0.05390 8 1PZ -0.00496 -0.15518 -0.34781 -0.06964 -0.37859 9 3 C 1S -0.08335 -0.01100 -0.02196 0.03796 0.00109 10 1PX 0.19902 0.02619 0.13507 -0.03692 -0.10038 11 1PY 0.20919 0.04885 -0.00813 -0.06647 0.05399 12 1PZ -0.02492 0.02510 0.35336 0.06174 -0.35676 13 4 C 1S 0.02736 -0.00200 0.00207 0.00206 0.00789 14 1PX -0.11633 0.00920 0.11393 0.03830 0.11754 15 1PY -0.09356 -0.02804 -0.08891 -0.01049 -0.08288 16 1PZ 0.00680 0.01999 0.48200 0.11329 0.48837 17 5 H 1S 0.00309 -0.05662 -0.00253 0.01804 -0.00312 18 6 C 1S -0.03645 -0.00632 0.01489 -0.10611 0.04914 19 1PX 0.05228 -0.13389 -0.00436 0.21807 -0.07275 20 1PY 0.08027 -0.04762 -0.00002 0.06886 -0.01754 21 1PZ 0.00194 0.00666 0.04901 0.32586 -0.10465 22 7 C 1S -0.01213 -0.02830 -0.01530 0.01751 0.03196 23 1PX -0.21285 -0.02858 0.01287 -0.06655 -0.09849 24 1PY -0.09009 0.00678 -0.07760 0.08657 0.03561 25 1PZ 0.14827 -0.02985 -0.04715 -0.07820 -0.08927 26 8 H 1S -0.12082 -0.01848 -0.01446 0.01703 0.00020 27 9 C 1S 0.07399 -0.00709 -0.02543 0.00424 0.02499 28 1PX 0.16860 0.54853 -0.03765 -0.19940 0.04167 29 1PY 0.04322 0.07768 0.00531 -0.03842 -0.00034 30 1PZ -0.22856 0.27607 0.06852 -0.04237 -0.02485 31 10 C 1S 0.00329 0.01309 0.01706 0.02281 0.03011 32 1PX 0.06035 0.53363 0.00411 -0.03832 0.06761 33 1PY 0.02081 0.11869 0.00771 0.04644 0.05243 34 1PZ 0.10742 0.18272 -0.05854 -0.10304 -0.00754 35 11 H 1S -0.10911 0.02405 0.01768 0.03507 0.00936 36 12 H 1S 0.07412 -0.02897 -0.03965 -0.05218 0.00567 37 13 H 1S 0.03088 0.02915 0.00672 -0.01457 0.00280 38 14 H 1S 0.06789 0.02042 0.00605 -0.00910 -0.00226 39 15 O 1S 0.00903 0.02657 -0.02098 0.02249 0.02513 40 1PX 0.17995 -0.14064 0.12820 -0.08662 0.09092 41 1PY -0.30243 -0.20994 0.13561 -0.11539 0.08813 42 1PZ 0.16104 -0.00454 -0.08834 0.45277 0.06191 43 16 S 1S 0.04303 0.14376 -0.16288 0.35751 -0.06045 44 1PX 0.06356 0.08241 -0.05416 0.01175 0.01374 45 1PY 0.01333 0.07442 -0.10560 0.15077 -0.15524 46 1PZ -0.05503 0.02467 0.05124 -0.42037 -0.21890 47 1D 0 0.02936 0.02847 -0.05012 0.10028 0.02102 48 1D+1 -0.07137 0.05816 -0.03231 -0.07752 -0.03004 49 1D-1 -0.01172 -0.02403 0.01593 -0.08284 0.01490 50 1D+2 0.04898 -0.03830 0.05184 -0.12647 0.04754 51 1D-2 0.05916 0.06753 -0.06114 0.03559 0.01059 52 17 O 1S -0.00756 -0.00447 -0.00525 -0.05320 -0.06919 53 1PX 0.52076 -0.03948 0.11299 -0.05394 -0.08120 54 1PY 0.18662 -0.20758 0.22978 -0.24889 -0.05516 55 1PZ -0.40927 0.19332 0.07858 0.00655 -0.06019 56 18 H 1S -0.01533 -0.02391 0.07702 -0.06626 -0.01394 57 19 H 1S 0.02873 -0.00416 0.02498 0.02930 0.01768 31 32 33 34 35 V V V V V Eigenvalues -- -0.00285 0.01384 0.03072 0.04614 0.05557 1 1 C 1S -0.00173 0.00202 -0.02816 -0.01010 0.00679 2 1PX 0.04881 0.02136 0.04368 0.02018 -0.15665 3 1PY -0.01312 -0.01066 0.02559 0.00510 0.04511 4 1PZ 0.11964 0.05974 0.04991 0.02779 -0.38392 5 2 C 1S 0.02945 -0.04735 0.06178 -0.02359 -0.02096 6 1PX -0.07244 0.06058 -0.09167 0.02443 0.21704 7 1PY 0.00292 -0.00044 0.01654 0.01073 -0.06022 8 1PZ -0.09370 -0.08555 -0.02854 -0.05145 0.52187 9 3 C 1S -0.02097 0.04442 -0.02836 0.00110 -0.00341 10 1PX 0.04357 -0.08153 -0.03213 0.00678 -0.11141 11 1PY 0.00414 -0.03188 0.09155 -0.00560 0.09280 12 1PZ 0.07333 -0.12245 -0.27096 0.01670 -0.45456 13 4 C 1S -0.00316 -0.01592 -0.00035 -0.00370 -0.00177 14 1PX -0.02360 0.05412 0.06407 0.00190 0.09459 15 1PY 0.01787 -0.02636 -0.04116 0.00052 -0.05992 16 1PZ -0.09249 0.12478 0.24585 -0.01627 0.34461 17 5 H 1S 0.00553 -0.01548 0.01923 -0.00460 -0.00533 18 6 C 1S 0.05101 -0.07440 -0.14204 -0.11878 0.08297 19 1PX -0.10491 0.13416 0.19311 0.18206 -0.07502 20 1PY -0.04864 0.03957 0.07865 0.07790 -0.05584 21 1PZ -0.12739 0.13525 0.27199 0.23612 -0.11752 22 7 C 1S -0.04955 -0.04466 -0.05242 -0.02641 0.03271 23 1PX 0.14506 0.06655 0.14475 0.03541 -0.04696 24 1PY -0.06501 -0.05507 -0.03112 -0.02249 0.04224 25 1PZ 0.12965 0.08204 0.06934 0.03661 -0.08471 26 8 H 1S -0.00204 0.01676 -0.00836 -0.00015 -0.00493 27 9 C 1S -0.02308 -0.00347 0.03767 0.00131 0.02761 28 1PX 0.20287 -0.44221 0.27822 0.19966 0.10011 29 1PY 0.04421 -0.06897 0.03742 0.03614 0.00099 30 1PZ 0.13468 -0.18144 0.05371 0.09263 -0.01867 31 10 C 1S 0.04561 0.02547 -0.00672 0.00331 -0.03075 32 1PX -0.25550 0.40357 -0.32378 -0.26258 -0.05567 33 1PY -0.00493 0.08953 -0.07634 -0.03992 -0.05411 34 1PZ -0.16439 0.15155 -0.12987 -0.11516 0.00795 35 11 H 1S 0.00110 -0.00297 -0.02397 -0.00634 -0.00644 36 12 H 1S -0.00873 -0.02454 -0.01257 -0.02066 0.03235 37 13 H 1S 0.00123 0.00689 -0.00598 0.00125 -0.00067 38 14 H 1S -0.00021 -0.00641 0.00340 -0.00015 0.00384 39 15 O 1S 0.05329 0.04489 -0.10655 0.14503 0.04529 40 1PX 0.25511 0.08841 -0.27820 0.19922 0.12509 41 1PY -0.21324 -0.18886 -0.11487 0.08903 -0.01584 42 1PZ 0.06500 -0.14651 -0.04473 -0.19470 -0.00090 43 16 S 1S -0.16503 -0.03668 0.14561 0.02036 -0.08277 44 1PX -0.06411 0.19155 -0.23940 0.67681 0.08159 45 1PY 0.49979 0.46088 0.15607 -0.05279 0.08990 46 1PZ -0.36673 0.24898 0.42368 0.07638 -0.14264 47 1D 0 -0.04348 -0.13766 -0.01669 -0.11609 -0.01198 48 1D+1 -0.07405 -0.05931 0.08626 -0.18896 -0.03490 49 1D-1 -0.06060 -0.02287 -0.02739 -0.06126 0.01518 50 1D+2 -0.00322 0.00074 -0.18190 0.24785 0.03781 51 1D-2 0.02209 0.01827 -0.06746 0.08947 0.02253 52 17 O 1S 0.14728 0.09740 0.08211 -0.03728 -0.01751 53 1PX -0.04803 -0.10414 0.08325 -0.01031 -0.12871 54 1PY 0.23244 0.15026 0.06117 -0.21866 0.04332 55 1PZ 0.30123 0.04462 0.03764 0.01471 -0.01366 56 18 H 1S 0.06101 0.03809 0.00896 -0.03107 0.00881 57 19 H 1S -0.02729 -0.03036 -0.02480 0.02625 -0.00872 36 37 38 39 40 V V V V V Eigenvalues -- 0.11178 0.11456 0.12666 0.13097 0.13533 1 1 C 1S -0.04349 0.01580 -0.01448 -0.00989 0.04360 2 1PX 0.07843 -0.01991 0.00596 -0.05698 -0.00922 3 1PY 0.05168 -0.04550 0.05136 0.07880 -0.00273 4 1PZ -0.03585 -0.02144 0.01759 0.00813 -0.01572 5 2 C 1S -0.15591 0.09963 -0.03318 -0.04404 -0.31885 6 1PX 0.37691 0.05498 -0.16426 -0.30722 0.19222 7 1PY 0.01079 -0.19601 0.20242 0.31830 0.19283 8 1PZ -0.12740 -0.00354 0.06308 0.21604 -0.01040 9 3 C 1S -0.12520 -0.00828 -0.12049 0.23677 0.27889 10 1PX 0.27336 -0.06273 0.17540 -0.15347 -0.25624 11 1PY 0.18547 -0.24300 0.44587 0.27892 0.07325 12 1PZ -0.04185 -0.17270 -0.03398 0.05928 0.00111 13 4 C 1S -0.05816 -0.02831 0.03638 -0.02629 -0.02791 14 1PX 0.11391 0.04974 -0.00725 -0.01157 -0.00142 15 1PY 0.00784 -0.05933 0.07765 0.03469 0.00674 16 1PZ -0.02916 0.05149 0.04541 0.02306 0.03871 17 5 H 1S -0.11022 -0.01557 0.03863 0.12654 -0.05360 18 6 C 1S 0.08311 0.07439 0.09881 -0.20783 0.10543 19 1PX 0.36837 -0.05406 -0.13539 -0.23695 0.27803 20 1PY 0.13827 -0.14556 -0.17501 0.24732 0.10455 21 1PZ -0.29191 0.05366 0.19639 -0.06938 -0.18098 22 7 C 1S 0.03261 -0.24715 0.31309 -0.27104 0.01427 23 1PX 0.44450 0.30921 0.25657 0.20606 -0.28036 24 1PY 0.16125 -0.31397 0.25619 -0.11325 -0.15284 25 1PZ -0.09530 0.35201 0.29170 -0.05349 0.42570 26 8 H 1S -0.09104 0.06689 -0.13937 -0.00224 0.03409 27 9 C 1S 0.05581 0.00721 -0.12560 0.11560 -0.16799 28 1PX -0.00807 -0.09853 -0.20471 0.01390 -0.10480 29 1PY -0.01176 -0.07927 0.02027 -0.00491 0.07776 30 1PZ -0.18049 -0.05734 0.21484 -0.22861 0.35286 31 10 C 1S 0.10536 -0.05243 -0.13091 0.13622 0.07267 32 1PX 0.03871 0.05851 0.00550 0.10706 -0.05888 33 1PY 0.14699 -0.15195 -0.13169 0.18874 0.15159 34 1PZ -0.17137 0.11868 0.22098 -0.13209 -0.07999 35 11 H 1S 0.08901 -0.11241 -0.02566 0.04057 -0.00237 36 12 H 1S 0.08822 0.00048 -0.08880 0.01276 -0.07292 37 13 H 1S 0.05261 0.05474 -0.06454 -0.15104 -0.04766 38 14 H 1S 0.03915 -0.07540 0.11145 0.09518 0.06091 39 15 O 1S -0.00901 -0.00553 0.00794 0.00484 -0.01635 40 1PX -0.01087 -0.01819 0.01114 -0.00517 -0.02536 41 1PY 0.03634 0.07208 0.02321 0.03821 0.01464 42 1PZ 0.03691 0.04774 0.00060 -0.00093 0.03052 43 16 S 1S 0.01928 0.05446 0.00865 0.01968 0.01863 44 1PX -0.03431 -0.00387 0.03019 0.04291 -0.05605 45 1PY -0.07337 -0.18471 -0.02920 -0.09158 -0.04902 46 1PZ -0.03200 -0.11783 -0.03754 -0.02795 0.00151 47 1D 0 0.00318 0.12939 0.06940 0.03724 0.01720 48 1D+1 0.06199 0.06545 0.00966 -0.00895 0.06014 49 1D-1 -0.02585 -0.09496 -0.03519 -0.02533 0.00831 50 1D+2 0.01978 0.11886 0.04593 0.03977 0.02736 51 1D-2 0.04946 0.05515 0.04456 0.04973 0.01752 52 17 O 1S 0.03341 0.10318 0.03685 0.03183 0.02150 53 1PX 0.04969 0.33020 0.02966 0.12371 0.10929 54 1PY -0.07523 -0.13359 -0.07029 -0.06445 0.00327 55 1PZ 0.10919 0.27503 0.02560 0.14023 -0.01231 56 18 H 1S -0.02964 -0.11987 0.02203 0.05570 0.05943 57 19 H 1S 0.02575 0.09563 -0.03203 -0.15722 -0.05403 41 42 43 44 45 V V V V V Eigenvalues -- 0.14638 0.18445 0.18838 0.19455 0.19810 1 1 C 1S -0.08631 0.05877 0.05309 -0.22506 -0.06842 2 1PX 0.02953 -0.04217 -0.13382 0.31940 -0.03702 3 1PY 0.05020 -0.13203 -0.15352 0.45344 0.20793 4 1PZ -0.04192 0.00185 0.02588 -0.07277 0.04033 5 2 C 1S 0.34121 -0.07103 -0.11763 0.36087 0.13237 6 1PX -0.04342 -0.02421 -0.11292 0.28064 -0.01200 7 1PY -0.21453 -0.12917 -0.10985 0.37173 0.12832 8 1PZ 0.07001 -0.01389 0.05331 -0.06007 0.02517 9 3 C 1S -0.25898 -0.06773 -0.19923 -0.13984 0.33989 10 1PX 0.10216 -0.02234 -0.17514 -0.22413 0.36344 11 1PY -0.16196 -0.05185 0.09121 -0.02427 -0.11488 12 1PZ -0.12732 -0.00988 0.04106 0.06415 -0.12379 13 4 C 1S 0.06631 0.01001 0.11647 0.09242 -0.18681 14 1PX -0.03908 -0.05352 -0.24277 -0.25974 0.45423 15 1PY -0.03330 -0.00772 0.09579 -0.02465 -0.18218 16 1PZ 0.03606 0.01641 0.08813 0.06002 -0.14786 17 5 H 1S 0.03601 -0.01552 0.09213 -0.14755 0.12288 18 6 C 1S -0.26786 0.05013 -0.34752 -0.00870 -0.18215 19 1PX -0.18354 0.01921 0.08349 -0.01158 -0.00960 20 1PY 0.31810 -0.02654 -0.21309 -0.10043 -0.16896 21 1PZ -0.13489 0.05771 -0.17793 0.00875 -0.06956 22 7 C 1S 0.20021 -0.31496 -0.03467 -0.09628 -0.05714 23 1PX 0.01584 -0.02880 0.00964 -0.03304 -0.12295 24 1PY 0.05609 0.32072 0.11914 0.06630 0.12409 25 1PZ 0.23062 0.07197 0.09279 0.01585 0.09628 26 8 H 1S 0.00641 0.04240 0.02092 0.15480 -0.07360 27 9 C 1S -0.08970 0.23999 -0.24037 0.00259 -0.09554 28 1PX -0.14770 -0.06186 0.02534 0.00821 0.00468 29 1PY 0.15910 0.33913 -0.12270 -0.03472 -0.00603 30 1PZ 0.22422 -0.00748 -0.04435 -0.01649 0.01842 31 10 C 1S 0.16388 -0.33557 0.14747 -0.03364 0.03694 32 1PX 0.03108 -0.08741 0.10575 0.02526 0.02739 33 1PY 0.38403 0.25027 -0.09226 -0.05008 -0.00985 34 1PZ -0.13845 0.10037 -0.18972 -0.00622 -0.03085 35 11 H 1S 0.11514 0.07707 0.13108 -0.02509 0.06159 36 12 H 1S -0.12898 0.09620 0.10018 0.05242 0.00330 37 13 H 1S 0.06527 0.06701 0.02329 -0.10114 -0.17056 38 14 H 1S -0.09246 -0.02018 0.07877 -0.02867 -0.17102 39 15 O 1S -0.00171 -0.00049 -0.00528 0.00363 -0.00043 40 1PX -0.01621 -0.00249 -0.01469 0.00705 -0.00759 41 1PY 0.01789 0.03272 0.00138 0.01596 0.00101 42 1PZ -0.01045 0.00342 -0.00476 -0.00953 -0.02123 43 16 S 1S 0.01126 0.00327 0.00110 -0.00779 -0.00499 44 1PX 0.02129 -0.00046 -0.00351 0.00341 0.00356 45 1PY -0.04696 -0.01682 0.00232 0.00188 0.00207 46 1PZ 0.02331 -0.00212 0.02682 -0.00402 0.01616 47 1D 0 0.00144 0.08228 -0.01881 0.07872 0.05362 48 1D+1 -0.02649 0.06210 0.01085 0.01320 -0.04368 49 1D-1 0.03164 -0.08705 -0.12079 -0.06366 -0.09647 50 1D+2 -0.00160 0.04462 0.00949 0.00162 -0.01192 51 1D-2 0.04264 0.10775 -0.01483 0.05325 -0.02247 52 17 O 1S 0.00896 0.00734 0.00602 0.00193 -0.00511 53 1PX 0.03103 0.02550 0.00756 -0.00001 0.00413 54 1PY -0.03306 -0.01876 -0.02368 0.01261 0.00273 55 1PZ -0.01473 0.02671 -0.01307 0.00449 -0.02898 56 18 H 1S -0.05547 0.54841 0.14105 0.13344 0.19286 57 19 H 1S -0.10705 -0.03720 0.53099 0.08820 0.28848 46 47 48 49 50 V V V V V Eigenvalues -- 0.20259 0.20494 0.20580 0.20896 0.21124 1 1 C 1S 0.01984 -0.02359 -0.01244 -0.00713 0.03692 2 1PX 0.05284 -0.04605 -0.34390 -0.03681 -0.02890 3 1PY -0.10909 -0.00312 0.13049 0.07031 0.08313 4 1PZ -0.03144 0.01714 0.15767 0.02275 0.02809 5 2 C 1S -0.02365 0.00715 -0.10314 0.02937 0.06248 6 1PX -0.02162 0.00410 0.06963 0.00684 -0.00923 7 1PY -0.05917 -0.03009 -0.06228 0.01907 -0.03122 8 1PZ -0.00529 -0.00798 -0.04605 -0.00052 -0.01651 9 3 C 1S 0.00350 -0.02499 -0.07220 0.02234 0.00400 10 1PX 0.02571 0.03716 0.01903 -0.02677 -0.00092 11 1PY -0.03172 0.00350 0.13157 -0.04760 -0.07752 12 1PZ -0.00585 -0.00556 0.02277 0.01435 -0.02098 13 4 C 1S 0.00731 -0.00962 -0.03404 -0.02335 0.05933 14 1PX 0.03596 -0.03399 -0.22173 0.04094 0.10801 15 1PY -0.00291 -0.12900 -0.40051 0.19289 0.14099 16 1PZ -0.01265 -0.01482 -0.01311 0.01806 -0.00178 17 5 H 1S -0.07786 0.05920 0.35450 0.05441 0.02321 18 6 C 1S 0.09271 0.00304 0.08010 -0.13658 0.00279 19 1PX -0.02946 0.01490 0.06381 0.07060 -0.04354 20 1PY 0.17106 0.09467 0.00814 -0.16454 0.08012 21 1PZ 0.03367 0.08251 0.00852 -0.01918 0.13128 22 7 C 1S -0.04050 -0.09919 0.12058 0.07135 0.05163 23 1PX -0.08167 -0.02275 0.05917 -0.00849 -0.05499 24 1PY 0.13186 0.20217 -0.04772 -0.17609 -0.04889 25 1PZ 0.03139 0.03924 -0.04486 -0.13767 0.05954 26 8 H 1S -0.02582 0.11062 0.41621 -0.13458 -0.20101 27 9 C 1S -0.16949 -0.09628 0.01215 0.18377 -0.11844 28 1PX 0.06621 0.06528 -0.02134 -0.01391 -0.02616 29 1PY -0.25897 -0.23628 0.07331 0.15299 0.02158 30 1PZ -0.03469 -0.05919 0.01870 0.00995 0.07010 31 10 C 1S 0.21261 0.27461 -0.10186 -0.02023 -0.27394 32 1PX 0.05970 -0.03208 0.00468 -0.13252 0.18744 33 1PY -0.21610 -0.14061 0.00817 0.21045 -0.14746 34 1PZ -0.05460 0.07900 -0.03189 0.19129 -0.38561 35 11 H 1S -0.04919 -0.07455 0.03872 -0.02558 0.06617 36 12 H 1S -0.04433 -0.24941 0.10233 -0.23001 0.59145 37 13 H 1S 0.11382 0.00252 -0.25755 -0.07997 -0.10821 38 14 H 1S -0.02341 -0.11193 -0.28223 0.18629 0.05806 39 15 O 1S 0.01316 -0.00436 0.00526 0.01021 0.00271 40 1PX 0.00813 0.02742 0.01143 0.04261 0.02262 41 1PY 0.13835 -0.00446 0.04331 0.11243 0.03215 42 1PZ -0.09208 0.14068 -0.01768 0.03596 0.05632 43 16 S 1S -0.03866 0.02536 -0.01507 -0.02898 0.00308 44 1PX 0.00576 -0.00597 -0.00160 -0.00369 0.00603 45 1PY -0.01867 0.01802 0.00510 0.02822 0.02241 46 1PZ 0.04656 -0.04268 0.01041 0.01570 -0.00798 47 1D 0 0.30918 -0.25566 0.05168 -0.05499 -0.08674 48 1D+1 -0.14539 0.47820 0.00046 0.31443 0.26485 49 1D-1 -0.30770 0.38625 -0.08923 -0.07755 0.16398 50 1D+2 -0.27654 0.28731 -0.09118 -0.07039 0.09315 51 1D-2 0.53175 0.15148 0.17826 0.56662 0.24642 52 17 O 1S 0.00430 -0.00021 0.00443 0.00761 0.00717 53 1PX -0.01887 -0.01005 -0.02233 -0.04349 -0.00659 54 1PY 0.10545 -0.00674 0.04211 0.13146 0.04481 55 1PZ -0.01964 0.01687 -0.00933 -0.01301 -0.00521 56 18 H 1S 0.15997 0.23568 -0.13466 -0.20299 -0.04200 57 19 H 1S -0.21247 -0.08718 -0.04829 0.24061 -0.10970 51 52 53 54 55 V V V V V Eigenvalues -- 0.21381 0.21588 0.21766 0.22625 0.22674 1 1 C 1S -0.03461 0.38048 0.03048 0.45601 -0.02440 2 1PX -0.30735 -0.03699 -0.03542 0.14625 -0.01334 3 1PY 0.23057 0.19419 0.08415 0.10334 -0.01837 4 1PZ 0.15214 0.04204 0.02827 -0.04260 0.00669 5 2 C 1S 0.06239 -0.06253 0.02543 -0.01774 -0.02422 6 1PX 0.16389 0.00009 0.05521 -0.13583 0.00140 7 1PY -0.14486 -0.13309 -0.03122 -0.14185 0.01672 8 1PZ -0.08006 -0.01164 -0.03574 0.03603 -0.00916 9 3 C 1S -0.10815 -0.10900 -0.00225 0.01718 -0.00282 10 1PX 0.00358 -0.15441 -0.01034 0.16349 -0.02775 11 1PY -0.17801 0.01888 -0.07761 -0.01486 0.02015 12 1PZ -0.02905 0.04326 -0.01892 -0.05293 0.00926 13 4 C 1S -0.13546 0.45938 -0.08552 -0.35162 0.04887 14 1PX -0.03551 0.11276 -0.02082 -0.12407 0.00637 15 1PY 0.33887 -0.01787 0.10359 -0.02692 -0.00657 16 1PZ 0.06849 -0.03353 0.02631 0.02946 -0.00249 17 5 H 1S 0.34281 -0.18805 0.01630 -0.45127 0.03097 18 6 C 1S 0.09595 0.02853 0.11804 -0.06431 -0.07325 19 1PX 0.03045 0.02354 -0.00391 -0.03515 0.08462 20 1PY 0.07900 0.03044 0.02632 -0.00494 -0.08470 21 1PZ -0.02951 -0.02252 0.07790 -0.00839 -0.00502 22 7 C 1S -0.08030 -0.04139 -0.03108 0.02710 -0.02228 23 1PX -0.02384 0.02630 -0.02281 0.01842 0.03127 24 1PY 0.11193 0.00248 -0.06179 0.04200 -0.01761 25 1PZ 0.02656 -0.01518 0.02523 0.02314 -0.00071 26 8 H 1S -0.10282 -0.36187 0.01229 0.35201 -0.03423 27 9 C 1S 0.07938 0.01669 -0.38073 0.01217 0.03170 28 1PX 0.00349 0.01329 0.08546 -0.01497 -0.00416 29 1PY -0.17619 -0.01336 0.32537 -0.03421 0.02185 30 1PZ 0.05613 -0.03455 -0.30245 0.04007 -0.00164 31 10 C 1S 0.08063 0.06502 0.05981 -0.00092 -0.01618 32 1PX -0.00592 -0.03673 -0.04722 0.01770 -0.02089 33 1PY -0.01571 0.01646 -0.15446 0.01444 0.03293 34 1PZ 0.01430 0.06951 0.14996 -0.04141 0.00529 35 11 H 1S -0.22070 -0.00455 0.67020 -0.05093 -0.00629 36 12 H 1S -0.06333 -0.11330 -0.14061 0.03164 -0.00680 37 13 H 1S -0.29425 -0.44130 -0.10097 -0.32558 0.02082 38 14 H 1S 0.39797 -0.36172 0.15327 0.23646 -0.03858 39 15 O 1S -0.00257 -0.00160 0.00067 -0.00236 -0.00476 40 1PX -0.01396 -0.00543 0.00171 -0.00909 -0.03451 41 1PY -0.02494 -0.00457 -0.00857 0.00895 -0.02205 42 1PZ -0.02367 -0.00523 -0.00200 -0.00085 -0.07224 43 16 S 1S 0.00492 0.00182 0.00041 0.00517 0.00451 44 1PX -0.00342 -0.00418 -0.00250 -0.00012 -0.01032 45 1PY -0.01464 -0.00717 0.00926 -0.01187 0.04192 46 1PZ -0.00189 -0.00003 -0.00543 -0.00171 0.02660 47 1D 0 0.06573 0.00276 0.09701 -0.09509 0.44892 48 1D+1 -0.13851 -0.03597 0.01023 -0.06856 -0.34321 49 1D-1 -0.00290 -0.04256 0.02318 0.10528 0.75583 50 1D+2 -0.01266 -0.01056 0.05550 -0.07993 -0.01134 51 1D-2 -0.14708 -0.04408 -0.02917 0.07254 0.20707 52 17 O 1S -0.00612 0.00103 0.00539 -0.00220 0.01537 53 1PX 0.00880 0.00706 0.00609 0.01494 0.00151 54 1PY -0.03499 -0.01294 0.01143 -0.01775 0.02829 55 1PZ 0.00585 0.00855 0.00661 0.00375 0.08547 56 18 H 1S 0.13272 0.03188 -0.02699 0.00285 0.00117 57 19 H 1S -0.09910 -0.01249 -0.10825 0.05139 0.11714 56 57 V V Eigenvalues -- 0.23115 0.26571 1 1 C 1S 0.08427 -0.00603 2 1PX 0.02076 -0.00094 3 1PY -0.00733 0.00414 4 1PZ -0.00583 -0.00042 5 2 C 1S -0.01594 0.00278 6 1PX -0.04901 0.01086 7 1PY -0.03957 0.00547 8 1PZ 0.00450 0.00212 9 3 C 1S 0.00339 0.00326 10 1PX 0.03658 -0.00150 11 1PY 0.00821 -0.00029 12 1PZ 0.00483 0.00220 13 4 C 1S -0.05096 0.00020 14 1PX -0.01829 0.00056 15 1PY -0.01140 -0.00035 16 1PZ -0.00083 -0.00054 17 5 H 1S -0.07550 0.00365 18 6 C 1S -0.08668 0.03904 19 1PX 0.04887 -0.03000 20 1PY 0.07820 -0.01711 21 1PZ 0.03738 -0.03106 22 7 C 1S 0.09126 0.02848 23 1PX -0.04064 -0.02286 24 1PY -0.02118 -0.00585 25 1PZ -0.09753 -0.03762 26 8 H 1S 0.05395 -0.00045 27 9 C 1S 0.04581 0.00350 28 1PX 0.00388 0.00344 29 1PY -0.04047 0.00245 30 1PZ 0.03651 -0.00120 31 10 C 1S 0.02556 -0.00626 32 1PX 0.00317 0.00272 33 1PY 0.03926 -0.00461 34 1PZ -0.03873 0.00706 35 11 H 1S -0.07203 0.00052 36 12 H 1S 0.00237 0.00073 37 13 H 1S -0.04275 0.00129 38 14 H 1S 0.02944 -0.00003 39 15 O 1S 0.00586 -0.13303 40 1PX 0.01903 -0.32368 41 1PY -0.04821 -0.02203 42 1PZ -0.01481 0.11320 43 16 S 1S -0.01994 0.06844 44 1PX 0.01015 -0.24336 45 1PY 0.10688 0.02065 46 1PZ 0.06447 0.05231 47 1D 0 0.66696 -0.24042 48 1D+1 0.31208 -0.46966 49 1D-1 -0.19762 -0.14702 50 1D+2 0.49912 0.63172 51 1D-2 -0.17592 0.28211 52 17 O 1S 0.01360 0.01770 53 1PX -0.14012 -0.06739 54 1PY 0.12186 0.08051 55 1PZ -0.02624 0.00583 56 18 H 1S -0.07246 -0.01469 57 19 H 1S 0.00355 -0.00764 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12112 2 1PX 0.03520 1.11303 3 1PY 0.05482 -0.05071 1.07409 4 1PZ -0.00893 -0.02692 0.02000 1.07629 5 2 C 1S 0.33574 -0.28944 -0.43929 0.05921 1.08867 6 1PX 0.27147 0.03182 -0.36714 0.31687 0.00444 7 1PY 0.41107 -0.36625 -0.35542 -0.02028 -0.01123 8 1PZ -0.05703 0.31980 -0.02292 0.82252 -0.00704 9 3 C 1S -0.01139 -0.00565 0.02808 0.00608 0.27775 10 1PX 0.00103 0.00201 -0.01833 -0.00408 -0.13625 11 1PY -0.01760 0.00477 0.03321 0.00489 0.43721 12 1PZ -0.00210 0.00260 0.01218 0.00505 0.11314 13 4 C 1S -0.01566 -0.01551 0.00612 0.00041 -0.01084 14 1PX -0.00599 -0.03301 0.00456 -0.04379 0.01305 15 1PY -0.01398 0.00196 -0.00314 0.03819 -0.02709 16 1PZ 0.00456 -0.08514 0.02331 -0.21212 -0.00121 17 5 H 1S 0.55446 0.74913 -0.02715 -0.30066 -0.00913 18 6 C 1S -0.01659 0.03466 -0.00259 -0.00169 0.24100 19 1PX -0.01391 0.02718 0.02229 -0.02577 0.44726 20 1PY -0.01656 -0.00220 -0.00134 -0.00408 -0.00796 21 1PZ 0.00106 -0.03272 -0.00161 -0.04578 -0.16447 22 7 C 1S 0.01735 -0.00969 -0.02272 0.00456 -0.01071 23 1PX 0.02681 -0.01344 -0.03583 0.01606 -0.02097 24 1PY 0.02393 -0.01318 -0.02730 0.00809 -0.01961 25 1PZ -0.00140 0.00185 0.00169 0.00148 -0.00450 26 8 H 1S 0.00115 0.00449 -0.00979 -0.00169 -0.01698 27 9 C 1S 0.00212 -0.00359 -0.00390 -0.00258 -0.01418 28 1PX 0.00947 -0.01769 -0.00848 -0.00858 -0.04682 29 1PY 0.00141 -0.00367 -0.00299 -0.00238 -0.01513 30 1PZ 0.00267 -0.00714 -0.00227 -0.00631 -0.01162 31 10 C 1S 0.01552 -0.02773 -0.00862 -0.03685 -0.00167 32 1PX -0.00372 -0.00456 0.01004 -0.03858 0.00532 33 1PY 0.01580 -0.03190 -0.00750 -0.05049 0.00118 34 1PZ -0.02149 0.03223 0.01529 0.03211 0.00997 35 11 H 1S 0.00396 -0.00526 -0.00270 -0.00608 0.00622 36 12 H 1S -0.00356 0.01104 0.00193 0.01513 0.02687 37 13 H 1S 0.55667 -0.28878 0.72435 0.21047 -0.00727 38 14 H 1S 0.00544 0.00648 0.00060 0.00075 0.05453 39 15 O 1S -0.00102 -0.00014 0.00233 -0.00635 0.01128 40 1PX -0.00702 -0.01048 0.01448 -0.05003 0.03128 41 1PY -0.00166 -0.00199 0.00423 -0.01047 0.01226 42 1PZ -0.00583 -0.01071 0.01030 -0.03831 -0.00103 43 16 S 1S 0.00601 0.00396 -0.01041 0.02714 -0.01125 44 1PX 0.00493 0.01075 -0.00614 0.02681 0.02915 45 1PY 0.00198 0.00258 -0.00589 0.01169 -0.00541 46 1PZ 0.01660 0.02593 -0.02909 0.10550 -0.00755 47 1D 0 0.00245 -0.00212 -0.00285 0.00399 -0.01340 48 1D+1 0.00463 0.00929 -0.00851 0.03161 -0.00638 49 1D-1 0.00021 0.00534 -0.00272 0.01401 -0.00213 50 1D+2 -0.00161 0.00280 0.00416 -0.00486 0.01813 51 1D-2 0.00066 0.00196 -0.00155 0.00321 0.00278 52 17 O 1S 0.00271 -0.00032 -0.00460 0.00559 -0.00709 53 1PX 0.00014 0.00617 -0.00280 0.01905 -0.01557 54 1PY -0.00225 0.00379 0.00003 0.00666 -0.01052 55 1PZ 0.00303 -0.00998 -0.00256 -0.01877 -0.01699 56 18 H 1S -0.00725 0.00330 0.01012 -0.00161 0.03831 57 19 H 1S -0.01013 -0.00176 0.01319 -0.01093 -0.00097 6 7 8 9 10 6 1PX 0.92468 7 1PY 0.00390 0.94868 8 1PZ 0.01581 -0.00066 0.94773 9 3 C 1S 0.14879 -0.43112 -0.11321 1.11193 10 1PX 0.04285 0.18408 0.08614 -0.03100 0.97880 11 1PY 0.23066 -0.54431 -0.19435 -0.00963 0.00667 12 1PZ 0.10233 -0.17661 0.17748 0.00464 0.00491 13 4 C 1S -0.00616 0.01073 0.00266 0.33624 0.45990 14 1PX 0.00095 -0.02142 -0.00228 -0.48898 -0.43574 15 1PY -0.00005 0.02825 0.00276 0.13369 0.13706 16 1PZ 0.00241 0.00306 0.01348 0.14887 0.39446 17 5 H 1S 0.01486 -0.01722 -0.00683 -0.01596 0.00505 18 6 C 1S -0.40814 0.01167 0.14914 -0.01537 0.00612 19 1PX -0.57684 0.02034 0.30476 -0.02558 0.00928 20 1PY 0.00212 0.08377 0.00059 0.01056 0.00844 21 1PZ 0.28117 -0.01465 0.06136 0.01688 -0.00855 22 7 C 1S -0.00737 0.01279 0.00163 0.23892 -0.31633 23 1PX -0.00221 0.03402 0.00858 0.33697 -0.31492 24 1PY -0.02471 0.02142 0.00841 0.32427 -0.37882 25 1PZ -0.00128 0.00289 0.00085 -0.04949 0.07562 26 8 H 1S -0.01039 0.02265 0.00674 -0.00489 -0.00608 27 9 C 1S 0.00680 0.00736 -0.00665 -0.01027 0.01051 28 1PX 0.06676 0.00146 -0.03542 -0.00802 0.00905 29 1PY 0.01982 0.00004 -0.00590 -0.00096 -0.00130 30 1PZ 0.03076 -0.00716 -0.00365 0.02251 -0.03102 31 10 C 1S -0.00038 -0.00063 0.00596 -0.01611 0.01014 32 1PX -0.00656 -0.01923 0.03039 -0.04310 0.05007 33 1PY 0.00215 -0.00171 0.01182 -0.00913 0.00510 34 1PZ -0.01959 0.00261 -0.00699 -0.00755 0.01682 35 11 H 1S -0.00452 -0.00406 0.00563 0.02799 -0.03334 36 12 H 1S -0.04011 0.00040 0.00369 0.00323 -0.00169 37 13 H 1S -0.02046 0.00252 0.01039 0.05340 -0.01879 38 14 H 1S 0.02798 -0.07024 -0.01968 -0.00946 -0.01554 39 15 O 1S -0.01787 -0.00168 -0.00540 -0.00326 0.00319 40 1PX -0.04316 -0.00161 0.00959 -0.00513 0.00622 41 1PY -0.01132 -0.00608 0.00567 0.00187 -0.00611 42 1PZ 0.00560 0.00165 0.02090 0.00778 -0.01163 43 16 S 1S 0.01545 0.00023 0.00677 0.00178 -0.00600 44 1PX -0.04943 -0.00946 -0.03274 -0.01724 0.01535 45 1PY -0.00176 0.01104 -0.00710 0.00104 0.01167 46 1PZ 0.01661 -0.00038 -0.01093 -0.01299 0.02064 47 1D 0 0.02204 0.00070 0.00056 0.00575 -0.00619 48 1D+1 0.00147 0.00096 -0.00589 0.00175 -0.00180 49 1D-1 0.00248 -0.00134 -0.00727 -0.00291 0.00253 50 1D+2 -0.03279 -0.00437 -0.00776 -0.01355 0.01418 51 1D-2 -0.01146 0.00342 -0.00501 0.00584 -0.00401 52 17 O 1S 0.00453 0.00565 0.00146 0.00531 -0.00008 53 1PX 0.02184 0.00115 0.00498 -0.06072 0.04771 54 1PY 0.00804 0.00080 -0.01026 -0.04810 0.03772 55 1PZ 0.01028 0.01209 0.01045 0.00498 0.00098 56 18 H 1S 0.01640 -0.04896 -0.01215 -0.01916 0.02809 57 19 H 1S 0.00402 0.00957 0.00806 0.03912 -0.01771 11 12 13 14 15 11 1PY 0.97446 12 1PZ -0.00730 0.98225 13 4 C 1S -0.11850 -0.14287 1.12098 14 1PX 0.13231 0.39136 0.06285 1.04351 15 1PY 0.11572 -0.18245 -0.01774 0.03461 1.14181 16 1PZ -0.17519 0.82396 -0.02063 0.00020 0.01224 17 5 H 1S -0.02442 -0.00512 0.00052 -0.00152 0.01047 18 6 C 1S -0.01784 -0.00280 0.01766 -0.02419 0.01122 19 1PX -0.04304 -0.00995 0.03321 -0.04410 0.01618 20 1PY 0.01571 -0.00347 -0.00209 0.00056 0.00019 21 1PZ 0.01887 -0.00191 -0.01208 0.01509 -0.00676 22 7 C 1S -0.29467 0.03097 -0.01894 0.02338 0.02537 23 1PX -0.39347 0.06480 -0.01094 0.02331 0.00206 24 1PY -0.27544 0.03094 0.00045 0.02681 0.00753 25 1PZ 0.04503 0.12656 0.00846 -0.00481 -0.00318 26 8 H 1S 0.01759 0.00500 0.55446 0.58759 0.55262 27 9 C 1S 0.01078 0.00393 0.01439 -0.02771 0.00822 28 1PX 0.00384 0.03846 0.00190 -0.01057 0.01068 29 1PY 0.00465 0.01713 -0.00130 0.00377 0.00044 30 1PZ -0.02851 -0.00014 -0.02534 0.04497 -0.01118 31 10 C 1S -0.00154 -0.00816 0.00390 -0.00737 0.00291 32 1PX 0.04701 -0.00538 0.00540 -0.02158 0.00642 33 1PY -0.00172 -0.01104 0.00253 -0.00504 0.00163 34 1PZ 0.02296 0.00590 -0.00063 -0.00446 0.00098 35 11 H 1S -0.02786 -0.00353 -0.00281 0.00737 -0.00116 36 12 H 1S 0.00034 0.00541 0.00369 -0.00587 0.00186 37 13 H 1S 0.07398 0.01700 0.00610 0.00303 0.00353 38 14 H 1S -0.01363 0.00060 0.55635 0.18955 -0.76438 39 15 O 1S 0.00621 -0.00349 0.00115 -0.00168 0.00004 40 1PX 0.01229 -0.00586 0.00245 -0.00400 0.00039 41 1PY -0.00249 -0.00522 -0.00291 -0.00174 0.00444 42 1PZ -0.00823 -0.00385 -0.00104 0.00220 0.00019 43 16 S 1S -0.00422 -0.00171 0.00241 0.00029 -0.00128 44 1PX 0.02426 -0.01138 0.00538 -0.00759 0.00029 45 1PY -0.00268 0.02055 0.00462 -0.00040 -0.00629 46 1PZ -0.00120 0.01851 0.00008 -0.00475 0.00196 47 1D 0 -0.00614 0.00339 -0.00131 0.00301 -0.00063 48 1D+1 -0.01014 0.00599 -0.00004 0.00032 0.00057 49 1D-1 0.00399 -0.00094 -0.00190 -0.00016 0.00162 50 1D+2 0.01394 -0.00385 0.00306 -0.00366 -0.00018 51 1D-2 -0.00792 0.00416 0.00077 -0.00017 -0.00022 52 17 O 1S -0.01560 0.01921 0.00614 -0.00212 -0.00357 53 1PX 0.05994 -0.02884 0.01763 0.00000 -0.01088 54 1PY 0.04727 -0.02124 0.00378 -0.00092 -0.00235 55 1PZ -0.01056 0.01008 0.01671 -0.00513 -0.00901 56 18 H 1S 0.01826 -0.00938 -0.00795 0.00643 -0.00859 57 19 H 1S 0.04997 0.00895 -0.00552 0.00675 -0.00400 16 17 18 19 20 16 1PZ 1.01451 17 5 H 1S 0.00110 0.83486 18 6 C 1S -0.00011 0.05291 1.13461 19 1PX 0.00485 0.07692 -0.05400 1.06555 20 1PY 0.00102 0.00725 0.03812 -0.01291 1.11634 21 1PZ -0.00216 -0.02708 -0.03802 0.04254 0.04855 22 7 C 1S -0.01475 0.00444 -0.03835 0.01138 0.02395 23 1PX 0.02159 0.00354 0.02293 -0.06308 -0.01850 24 1PY -0.01917 0.00588 -0.01805 0.00178 -0.00534 25 1PZ 0.00702 -0.00055 0.00212 -0.02747 0.01485 26 8 H 1S -0.05919 0.03231 0.00422 0.00579 -0.00169 27 9 C 1S -0.03541 -0.00136 -0.00168 -0.00340 0.01250 28 1PX -0.04752 -0.01436 0.01350 -0.04524 -0.02809 29 1PY 0.00017 -0.00303 -0.01250 -0.00016 0.02758 30 1PZ 0.04369 -0.00459 0.00525 -0.01624 0.00863 31 10 C 1S -0.00225 -0.00390 0.23478 -0.05370 -0.33834 32 1PX -0.03676 0.00300 0.04943 0.16650 -0.05239 33 1PY -0.00853 -0.00366 0.31954 -0.05318 -0.33099 34 1PZ -0.01541 0.00765 -0.30860 0.10943 0.37462 35 11 H 1S 0.00875 0.00046 0.04310 -0.00591 -0.05783 36 12 H 1S -0.00527 0.00612 -0.01821 0.00094 0.01858 37 13 H 1S -0.00220 0.00822 -0.01895 -0.02582 -0.00067 38 14 H 1S -0.18217 -0.00200 -0.00783 -0.01418 0.00258 39 15 O 1S 0.00105 0.00213 0.00737 0.00920 -0.00085 40 1PX -0.00208 0.00773 -0.05710 0.09322 0.04464 41 1PY -0.01925 0.00204 -0.02819 0.03016 -0.01622 42 1PZ -0.00133 0.00226 -0.11888 0.12145 0.05712 43 16 S 1S 0.01413 -0.00283 0.06588 -0.10458 -0.05644 44 1PX 0.00830 0.00292 0.17216 -0.12318 -0.09708 45 1PY 0.01937 -0.00007 0.07906 -0.09597 0.04514 46 1PZ -0.00939 -0.00793 0.32034 -0.40541 -0.18627 47 1D 0 0.00092 -0.00302 0.00392 -0.02653 -0.02030 48 1D+1 -0.00039 -0.00155 0.08646 -0.10128 -0.06172 49 1D-1 -0.00797 -0.00063 0.04093 -0.05551 0.00691 50 1D+2 0.00456 0.00370 0.03395 -0.00605 -0.03677 51 1D-2 0.00074 0.00139 0.03409 -0.03117 -0.00076 52 17 O 1S 0.02299 -0.00067 0.01390 -0.02787 0.00604 53 1PX 0.09066 -0.00410 0.00078 -0.01023 -0.01686 54 1PY 0.02105 -0.00184 -0.01912 0.02148 0.03459 55 1PZ 0.05816 -0.00089 -0.02875 0.03427 0.01955 56 18 H 1S 0.00728 -0.00274 0.01293 0.00073 -0.00330 57 19 H 1S -0.00193 0.00643 0.53737 -0.23554 0.73379 21 22 23 24 25 21 1PZ 1.10627 22 7 C 1S 0.01636 1.09976 23 1PX -0.03307 0.07294 0.84780 24 1PY 0.01880 -0.08129 0.00536 1.01796 25 1PZ -0.07049 0.02839 -0.08969 0.06517 0.87288 26 8 H 1S -0.00255 0.05510 0.06086 0.05157 -0.01276 27 9 C 1S -0.00142 0.23696 -0.18622 0.03250 0.42252 28 1PX -0.03640 0.16054 0.05175 0.01492 0.32599 29 1PY -0.02980 -0.02664 0.03787 0.07678 -0.06265 30 1PZ 0.00216 -0.42248 0.32037 -0.04202 -0.54907 31 10 C 1S 0.31995 0.00279 -0.00703 -0.00202 -0.00756 32 1PX 0.14637 -0.01994 0.01725 -0.01297 0.00585 33 1PY 0.41510 0.00089 -0.00750 0.00494 0.02735 34 1PZ -0.24198 -0.00158 0.01502 -0.02489 0.02543 35 11 H 1S 0.05771 -0.02254 0.01352 -0.00777 -0.01399 36 12 H 1S -0.02752 0.04402 -0.02582 0.00410 0.07637 37 13 H 1S 0.00790 -0.00706 -0.01064 -0.01044 -0.00020 38 14 H 1S 0.00634 -0.02042 -0.01916 -0.01934 0.00372 39 15 O 1S -0.01832 0.00097 0.00137 0.00105 0.00268 40 1PX 0.08468 -0.00614 0.00604 0.00784 0.00545 41 1PY 0.03668 -0.00999 0.05359 -0.03460 0.04188 42 1PZ 0.18058 -0.00184 -0.00306 -0.00284 -0.00176 43 16 S 1S -0.13614 0.04190 -0.06771 0.01535 -0.06428 44 1PX -0.29339 0.02356 -0.01464 0.00133 -0.01182 45 1PY -0.13603 -0.02525 -0.05647 0.05015 -0.01884 46 1PZ -0.47706 -0.02065 0.03345 -0.00935 0.02635 47 1D 0 0.02218 -0.00122 -0.00536 0.00401 -0.00785 48 1D+1 -0.14096 -0.00127 -0.00413 0.00347 -0.00263 49 1D-1 -0.06527 -0.01524 0.04431 -0.02362 0.03098 50 1D+2 -0.07179 0.00039 -0.00389 0.00401 -0.00598 51 1D-2 -0.06789 -0.00454 -0.01358 0.00845 -0.00580 52 17 O 1S -0.02824 0.07329 -0.20466 0.08879 -0.18062 53 1PX -0.01458 0.25751 -0.29275 0.20032 -0.40273 54 1PY 0.04046 -0.07454 0.15053 0.07035 0.11267 55 1PZ 0.04732 0.26835 -0.47732 0.19262 -0.26525 56 18 H 1S 0.00068 0.55335 0.20272 -0.74196 -0.23328 57 19 H 1S 0.26225 0.01365 -0.00262 0.00373 0.00196 26 27 28 29 30 26 8 H 1S 0.84058 27 9 C 1S -0.00623 1.12565 28 1PX -0.00204 0.00468 1.05460 29 1PY -0.00010 -0.06764 0.00944 1.05708 30 1PZ 0.01273 0.02246 0.01573 -0.03818 1.03195 31 10 C 1S -0.00131 0.31989 -0.13715 0.46590 0.14841 32 1PX -0.01149 0.14478 0.75455 0.29680 0.34714 33 1PY -0.00136 -0.46507 0.31307 -0.47311 -0.16633 34 1PZ -0.00393 -0.14040 0.34973 -0.12603 0.19214 35 11 H 1S 0.00690 0.58224 -0.07606 -0.65438 0.42787 36 12 H 1S -0.00026 -0.01674 0.00319 -0.02112 -0.00604 37 13 H 1S -0.00226 -0.00068 0.00490 0.00069 0.00236 38 14 H 1S 0.00412 0.00345 0.00285 0.00110 -0.00528 39 15 O 1S -0.00106 0.00253 0.00658 0.00044 -0.00404 40 1PX -0.00207 0.01215 0.00821 -0.00086 -0.02324 41 1PY 0.00254 -0.00655 -0.02973 -0.00007 0.00085 42 1PZ 0.00253 0.00283 -0.04731 -0.00381 -0.02081 43 16 S 1S 0.00043 -0.00637 -0.01099 -0.00019 0.00806 44 1PX -0.00483 -0.00100 0.04755 0.00442 0.01055 45 1PY -0.00337 0.01608 0.06064 -0.00176 -0.00309 46 1PZ -0.00239 -0.01660 0.11684 0.01628 0.07281 47 1D 0 0.00138 0.00390 -0.01268 -0.00331 -0.00993 48 1D+1 0.00125 -0.00825 0.02027 0.00140 0.01921 49 1D-1 0.00007 0.00082 0.01746 0.00118 0.00212 50 1D+2 -0.00309 0.00551 0.02281 -0.00293 -0.00656 51 1D-2 0.00088 0.00479 0.01840 0.00123 -0.00157 52 17 O 1S -0.00054 0.01267 0.04687 -0.00332 -0.00377 53 1PX -0.01569 0.02748 0.02912 -0.01252 -0.01907 54 1PY -0.00930 0.00625 0.01437 -0.00161 -0.00775 55 1PZ -0.00454 -0.05745 -0.04309 0.00310 0.07242 56 18 H 1S 0.00116 -0.01740 -0.01004 0.00144 0.02430 57 19 H 1S -0.00231 0.03712 -0.01982 0.04220 0.00990 31 32 33 34 35 31 10 C 1S 1.11026 32 1PX -0.02780 0.97529 33 1PY 0.01688 -0.01571 0.95437 34 1PZ 0.07450 -0.03643 0.03584 1.02212 35 11 H 1S -0.01570 -0.01233 0.00411 0.00821 0.83068 36 12 H 1S 0.58247 -0.33534 0.18440 0.68886 -0.00792 37 13 H 1S 0.00199 0.00111 0.00171 -0.00291 -0.00004 38 14 H 1S -0.00127 0.00396 -0.00086 0.00285 -0.00256 39 15 O 1S -0.00356 -0.00064 -0.00305 0.00325 -0.00159 40 1PX -0.01870 -0.00657 -0.01599 0.01512 -0.00656 41 1PY 0.01253 -0.01406 0.00205 -0.02209 -0.00261 42 1PZ -0.00513 0.01527 0.00421 0.00535 -0.00051 43 16 S 1S 0.01207 0.03709 0.02104 0.00191 0.01057 44 1PX -0.00137 0.00217 -0.00768 0.00987 0.00022 45 1PY -0.01702 0.03243 0.00401 0.04732 -0.00291 46 1PZ 0.00508 -0.04681 -0.01710 -0.01914 0.00623 47 1D 0 0.01400 -0.00431 0.01847 -0.02713 0.00313 48 1D+1 0.00299 -0.00736 0.00157 -0.00969 0.00354 49 1D-1 -0.00821 -0.01672 -0.01237 0.00565 -0.00440 50 1D+2 -0.00215 -0.00807 -0.00272 0.00109 -0.00130 51 1D-2 -0.00756 -0.00030 -0.00735 0.01260 -0.00152 52 17 O 1S -0.00795 0.01773 0.00251 0.01867 0.00889 53 1PX 0.00154 0.04369 0.02077 0.01608 0.02126 54 1PY -0.01528 -0.02109 -0.01062 0.00676 -0.00382 55 1PZ -0.02624 0.10086 0.00983 0.06727 0.03412 56 18 H 1S 0.03433 0.01719 -0.04373 -0.01066 -0.00866 57 19 H 1S -0.00086 0.00289 0.00792 -0.00017 -0.00843 36 37 38 39 40 36 12 H 1S 0.84560 37 13 H 1S -0.00191 0.83819 38 14 H 1S 0.00012 0.00707 0.84100 39 15 O 1S 0.00321 -0.00019 0.00043 1.88293 40 1PX 0.00268 -0.00251 0.00099 -0.25762 1.34873 41 1PY -0.00935 0.00003 -0.00134 -0.02463 0.00682 42 1PZ -0.00932 -0.00196 -0.00091 0.08456 0.09452 43 16 S 1S 0.00528 0.00126 -0.00035 0.07839 0.24663 44 1PX 0.01996 0.00215 0.00144 -0.33430 -0.58877 45 1PY 0.01526 -0.00070 0.00165 -0.04582 -0.22827 46 1PZ 0.02841 0.00388 -0.00037 0.11965 0.45490 47 1D 0 -0.00714 0.00088 -0.00026 -0.02997 -0.04705 48 1D+1 0.00338 0.00048 -0.00113 -0.03814 -0.21666 49 1D-1 0.00541 0.00050 -0.00001 0.00081 -0.01811 50 1D+2 0.00732 -0.00016 0.00082 0.05861 0.16889 51 1D-2 0.00715 -0.00092 -0.00067 0.00480 0.02863 52 17 O 1S 0.00781 -0.00093 0.00037 0.01486 0.00127 53 1PX 0.00543 0.00164 0.00688 0.04303 0.12874 54 1PY 0.00478 0.00094 0.00416 0.04933 0.00018 55 1PZ -0.00205 -0.00243 0.00198 -0.02168 -0.10882 56 18 H 1S -0.01312 0.00905 0.01854 0.00255 -0.01168 57 19 H 1S -0.01281 0.01690 0.00868 -0.00087 0.00467 41 42 43 44 45 41 1PY 1.68108 42 1PZ -0.00839 1.74684 43 16 S 1S -0.03843 0.00290 1.85311 44 1PX -0.14267 0.36800 0.08577 0.73961 45 1PY 0.51690 0.09896 0.18231 0.03194 0.81747 46 1PZ 0.07028 0.24452 -0.26181 0.01105 -0.09840 47 1D 0 -0.08543 0.19224 0.06089 0.06626 0.09014 48 1D+1 -0.07013 -0.24173 -0.00414 0.09329 0.03932 49 1D-1 0.10299 -0.06674 -0.04316 0.02263 0.00097 50 1D+2 0.05228 -0.21104 -0.07247 -0.12948 -0.00100 51 1D-2 -0.35379 -0.03333 0.04083 -0.02363 0.01494 52 17 O 1S 0.11265 -0.00484 0.00552 0.08493 -0.23658 53 1PX -0.09548 -0.03767 -0.12737 0.08533 0.31880 54 1PY 0.20473 -0.04532 0.11282 0.33329 -0.55687 55 1PZ 0.11269 -0.04118 0.03577 0.02456 -0.22720 56 18 H 1S 0.04088 -0.00350 0.01466 0.03262 -0.09502 57 19 H 1S -0.02356 0.00180 0.00057 -0.01919 0.03758 46 47 48 49 50 46 1PZ 1.03847 47 1D 0 -0.02266 0.04851 48 1D+1 0.00497 -0.00623 0.09437 49 1D-1 0.05927 -0.01834 0.01233 0.02513 50 1D+2 0.10648 -0.03716 -0.00072 0.01752 0.08313 51 1D-2 0.01168 0.03481 0.02978 -0.02592 0.00201 52 17 O 1S -0.01427 -0.02494 -0.01220 0.04146 -0.01039 53 1PX -0.00887 0.01710 -0.04876 -0.01673 0.16498 54 1PY -0.01739 -0.13521 -0.07724 0.08393 0.03410 55 1PZ 0.22052 -0.06344 0.06413 -0.05628 -0.07256 56 18 H 1S 0.01074 -0.01225 -0.00458 0.01637 -0.00186 57 19 H 1S -0.00496 -0.00221 -0.01374 0.01844 -0.02474 51 52 53 54 55 51 1D-2 0.11278 52 17 O 1S -0.04546 1.87969 53 1PX 0.03179 -0.07559 1.57575 54 1PY -0.24812 -0.09890 0.22342 1.55188 55 1PZ -0.08340 -0.18752 -0.21630 -0.03568 1.56537 56 18 H 1S -0.02627 -0.01119 -0.00084 0.00448 -0.01699 57 19 H 1S 0.00207 0.01095 -0.00974 0.04197 0.01843 56 57 56 18 H 1S 0.85070 57 19 H 1S 0.00801 0.81850 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12112 2 1PX 0.00000 1.11303 3 1PY 0.00000 0.00000 1.07409 4 1PZ 0.00000 0.00000 0.00000 1.07629 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08867 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.92468 7 1PY 0.00000 0.94868 8 1PZ 0.00000 0.00000 0.94773 9 3 C 1S 0.00000 0.00000 0.00000 1.11193 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97880 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97446 12 1PZ 0.00000 0.98225 13 4 C 1S 0.00000 0.00000 1.12098 14 1PX 0.00000 0.00000 0.00000 1.04351 15 1PY 0.00000 0.00000 0.00000 0.00000 1.14181 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01451 17 5 H 1S 0.00000 0.83486 18 6 C 1S 0.00000 0.00000 1.13461 19 1PX 0.00000 0.00000 0.00000 1.06555 20 1PY 0.00000 0.00000 0.00000 0.00000 1.11634 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.10627 22 7 C 1S 0.00000 1.09976 23 1PX 0.00000 0.00000 0.84780 24 1PY 0.00000 0.00000 0.00000 1.01796 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.87288 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84058 27 9 C 1S 0.00000 1.12565 28 1PX 0.00000 0.00000 1.05460 29 1PY 0.00000 0.00000 0.00000 1.05708 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.03195 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 C 1S 1.11026 32 1PX 0.00000 0.97529 33 1PY 0.00000 0.00000 0.95437 34 1PZ 0.00000 0.00000 0.00000 1.02212 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.83068 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84560 37 13 H 1S 0.00000 0.83819 38 14 H 1S 0.00000 0.00000 0.84100 39 15 O 1S 0.00000 0.00000 0.00000 1.88293 40 1PX 0.00000 0.00000 0.00000 0.00000 1.34873 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.68108 42 1PZ 0.00000 1.74684 43 16 S 1S 0.00000 0.00000 1.85311 44 1PX 0.00000 0.00000 0.00000 0.73961 45 1PY 0.00000 0.00000 0.00000 0.00000 0.81747 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.03847 47 1D 0 0.00000 0.04851 48 1D+1 0.00000 0.00000 0.09437 49 1D-1 0.00000 0.00000 0.00000 0.02513 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.08313 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.11278 52 17 O 1S 0.00000 1.87969 53 1PX 0.00000 0.00000 1.57575 54 1PY 0.00000 0.00000 0.00000 1.55188 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.56537 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85070 57 19 H 1S 0.00000 0.81850 Gross orbital populations: 1 1 1 C 1S 1.12112 2 1PX 1.11303 3 1PY 1.07409 4 1PZ 1.07629 5 2 C 1S 1.08867 6 1PX 0.92468 7 1PY 0.94868 8 1PZ 0.94773 9 3 C 1S 1.11193 10 1PX 0.97880 11 1PY 0.97446 12 1PZ 0.98225 13 4 C 1S 1.12098 14 1PX 1.04351 15 1PY 1.14181 16 1PZ 1.01451 17 5 H 1S 0.83486 18 6 C 1S 1.13461 19 1PX 1.06555 20 1PY 1.11634 21 1PZ 1.10627 22 7 C 1S 1.09976 23 1PX 0.84780 24 1PY 1.01796 25 1PZ 0.87288 26 8 H 1S 0.84058 27 9 C 1S 1.12565 28 1PX 1.05460 29 1PY 1.05708 30 1PZ 1.03195 31 10 C 1S 1.11026 32 1PX 0.97529 33 1PY 0.95437 34 1PZ 1.02212 35 11 H 1S 0.83068 36 12 H 1S 0.84560 37 13 H 1S 0.83819 38 14 H 1S 0.84100 39 15 O 1S 1.88293 40 1PX 1.34873 41 1PY 1.68108 42 1PZ 1.74684 43 16 S 1S 1.85311 44 1PX 0.73961 45 1PY 0.81747 46 1PZ 1.03847 47 1D 0 0.04851 48 1D+1 0.09437 49 1D-1 0.02513 50 1D+2 0.08313 51 1D-2 0.11278 52 17 O 1S 1.87969 53 1PX 1.57575 54 1PY 1.55188 55 1PZ 1.56537 56 18 H 1S 0.85070 57 19 H 1S 0.81850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384529 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.909758 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047444 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.320815 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.834863 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.422778 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.838395 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840578 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.269281 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.062044 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.830679 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845595 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838195 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841004 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.659570 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.812571 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572702 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850703 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.818495 Mulliken charges: 1 1 C -0.384529 2 C 0.090242 3 C -0.047444 4 C -0.320815 5 H 0.165137 6 C -0.422778 7 C 0.161605 8 H 0.159422 9 C -0.269281 10 C -0.062044 11 H 0.169321 12 H 0.154405 13 H 0.161805 14 H 0.158996 15 O -0.659570 16 S 1.187429 17 O -0.572702 18 H 0.149297 19 H 0.181505 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057587 2 C 0.090242 3 C -0.047444 4 C -0.002397 6 C -0.241274 7 C 0.310903 9 C -0.099961 10 C 0.092361 15 O -0.659570 16 S 1.187429 17 O -0.572702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6565 Y= 1.1146 Z= 0.5423 Tot= 3.8608 N-N= 3.512246687270D+02 E-N=-6.304193960446D+02 KE=-3.450270525628D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174834 -0.999040 2 O -1.113955 -0.984311 3 O -1.041012 -0.953628 4 O -1.010479 -0.991904 5 O -0.992842 -0.953011 6 O -0.904350 -0.877170 7 O -0.867337 -0.847392 8 O -0.801765 -0.733985 9 O -0.784285 -0.744195 10 O -0.712867 -0.711314 11 O -0.646214 -0.615996 12 O -0.640476 -0.560213 13 O -0.612982 -0.600399 14 O -0.600744 -0.537659 15 O -0.560666 -0.515121 16 O -0.549652 -0.451257 17 O -0.531209 -0.498873 18 O -0.525231 -0.499945 19 O -0.509948 -0.482496 20 O -0.484391 -0.402278 21 O -0.477747 -0.417333 22 O -0.474128 -0.393910 23 O -0.455968 -0.424277 24 O -0.436570 -0.417055 25 O -0.410826 -0.334253 26 O -0.400246 -0.294413 27 O -0.386289 -0.372198 28 O -0.366342 -0.359589 29 O -0.324351 -0.278139 30 V -0.011774 -0.278016 31 V -0.002852 -0.160271 32 V 0.013840 -0.209444 33 V 0.030723 -0.194089 34 V 0.046136 -0.141504 35 V 0.055574 -0.241816 36 V 0.111776 -0.210038 37 V 0.114556 -0.160608 38 V 0.126661 -0.216713 39 V 0.130974 -0.218852 40 V 0.135333 -0.214705 41 V 0.146379 -0.230419 42 V 0.184450 -0.243461 43 V 0.188379 -0.243503 44 V 0.194553 -0.178987 45 V 0.198099 -0.200296 46 V 0.202592 -0.147012 47 V 0.204943 -0.166153 48 V 0.205801 -0.227515 49 V 0.208962 -0.166467 50 V 0.211239 -0.219478 51 V 0.213810 -0.220706 52 V 0.215882 -0.261284 53 V 0.217663 -0.247177 54 V 0.226249 -0.246367 55 V 0.226743 -0.129342 56 V 0.231155 -0.117607 57 V 0.265710 -0.035423 Total kinetic energy from orbitals=-3.450270525628D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C8H8O2S1|AD5215|05-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=full||Title Card Required||0,1|C,-3.5219311379,0.8421547369,0.103 3201084|C,-2.4560505586,0.0672422857,0.3224265834|C,-2.4465936237,-1.4 139837158,0.2118817816|C,-3.4459461422,-2.1648232663,-0.2508829376|H,- 4.4905618854,0.4559480192,-0.1806804826|C,-1.118396915,0.6267253422,0. 7323311916|C,-1.122814263,-2.0142102461,0.6897070667|H,-4.3857245322,- 1.760114707,-0.6013491458|C,0.0006400686,-1.3514214765,-0.0665600757|C ,-0.0078297891,-0.0086010842,-0.0387848366|H,0.7434963934,-1.967784176 6,-0.5508404763|H,0.7383301807,0.6310078202,-0.495750589|H,-3.50658542 96,1.9188080452,0.1841449554|H,-3.400547937,-3.2434425649,-0.314174665 8|O,0.4426144566,0.3361715622,2.9021360833|S,-0.9036157677,-0.02789856 26,2.4825591579|O,-1.0105782612,-1.6758577371,2.0917236821|H,-1.095370 6827,-3.1219099633,0.691879373|H,-1.0799158341,1.7306685388,0.72681744 59||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=5.105e-009|R MSF=2.148e-005|Dipole=-1.1476007,0.0803221,-0.9918855|PG=C01 [X(C8H8O2 S1)]||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 3 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 11:26:22 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\pm6_pdt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.5219311379,0.8421547369,0.1033201084 C,0,-2.4560505586,0.0672422857,0.3224265834 C,0,-2.4465936237,-1.4139837158,0.2118817816 C,0,-3.4459461422,-2.1648232663,-0.2508829376 H,0,-4.4905618854,0.4559480192,-0.1806804826 C,0,-1.118396915,0.6267253422,0.7323311916 C,0,-1.122814263,-2.0142102461,0.6897070667 H,0,-4.3857245322,-1.760114707,-0.6013491458 C,0,0.0006400686,-1.3514214765,-0.0665600757 C,0,-0.0078297891,-0.0086010842,-0.0387848366 H,0,0.7434963934,-1.9677841766,-0.5508404763 H,0,0.7383301807,0.6310078202,-0.495750589 H,0,-3.5065854296,1.9188080452,0.1841449554 H,0,-3.400547937,-3.2434425649,-0.3141746658 O,0,0.4426144566,0.3361715622,2.9021360833 S,0,-0.9036157677,-0.0278985626,2.4825591579 O,0,-1.0105782612,-1.6758577371,2.0917236821 H,0,-1.0953706827,-3.1219099633,0.691879373 H,0,-1.0799158341,1.7306685388,0.7268174459 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3359 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0808 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0798 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4854 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.5068 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3329 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.53 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0816 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.4939 calculate D2E/DX2 analytically ! ! R11 R(6,16) 1.8809 calculate D2E/DX2 analytically ! ! R12 R(6,19) 1.1046 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5078 calculate D2E/DX2 analytically ! ! R14 R(7,17) 1.4466 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.108 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3431 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.697 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.4294 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 123.6949 calculate D2E/DX2 analytically ! ! A3 A(5,1,13) 112.8744 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.8427 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.5176 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 112.6356 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 125.6481 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 111.9297 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 122.4207 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 123.5856 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 123.4147 calculate D2E/DX2 analytically ! ! A12 A(8,4,14) 112.9996 calculate D2E/DX2 analytically ! ! A13 A(2,6,10) 111.2009 calculate D2E/DX2 analytically ! ! A14 A(2,6,16) 103.0193 calculate D2E/DX2 analytically ! ! A15 A(2,6,19) 113.6189 calculate D2E/DX2 analytically ! ! A16 A(10,6,16) 104.3245 calculate D2E/DX2 analytically ! ! A17 A(10,6,19) 113.3629 calculate D2E/DX2 analytically ! ! A18 A(16,6,19) 110.3944 calculate D2E/DX2 analytically ! ! A19 A(3,7,9) 108.3958 calculate D2E/DX2 analytically ! ! A20 A(3,7,17) 106.1432 calculate D2E/DX2 analytically ! ! A21 A(3,7,18) 114.4701 calculate D2E/DX2 analytically ! ! A22 A(9,7,17) 108.9952 calculate D2E/DX2 analytically ! ! A23 A(9,7,18) 114.9593 calculate D2E/DX2 analytically ! ! A24 A(17,7,18) 103.2969 calculate D2E/DX2 analytically ! ! A25 A(7,9,10) 115.1132 calculate D2E/DX2 analytically ! ! A26 A(7,9,11) 119.1158 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 125.7477 calculate D2E/DX2 analytically ! ! A28 A(6,10,9) 116.1393 calculate D2E/DX2 analytically ! ! A29 A(6,10,12) 118.5852 calculate D2E/DX2 analytically ! ! A30 A(9,10,12) 125.2358 calculate D2E/DX2 analytically ! ! A31 A(6,16,15) 106.6564 calculate D2E/DX2 analytically ! ! A32 A(6,16,17) 96.6882 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 111.5537 calculate D2E/DX2 analytically ! ! A34 A(7,17,16) 117.0789 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.1036 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -179.3183 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -179.6722 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,6) 1.1131 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 7.4023 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) -173.0464 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) -173.3151 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) 6.2361 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,10) -135.5074 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,16) 113.2655 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,19) -6.1728 calculate D2E/DX2 analytically ! ! D12 D(3,2,6,10) 45.1909 calculate D2E/DX2 analytically ! ! D13 D(3,2,6,16) -66.0362 calculate D2E/DX2 analytically ! ! D14 D(3,2,6,19) 174.5255 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,8) 0.0623 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,14) -179.9057 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,8) -179.4446 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,14) 0.5874 calculate D2E/DX2 analytically ! ! D19 D(2,3,7,9) -54.2612 calculate D2E/DX2 analytically ! ! D20 D(2,3,7,17) 62.6984 calculate D2E/DX2 analytically ! ! D21 D(2,3,7,18) 175.9516 calculate D2E/DX2 analytically ! ! D22 D(4,3,7,9) 125.3068 calculate D2E/DX2 analytically ! ! D23 D(4,3,7,17) -117.7336 calculate D2E/DX2 analytically ! ! D24 D(4,3,7,18) -4.4804 calculate D2E/DX2 analytically ! ! D25 D(2,6,10,9) -50.6596 calculate D2E/DX2 analytically ! ! D26 D(2,6,10,12) 131.51 calculate D2E/DX2 analytically ! ! D27 D(16,6,10,9) 59.7321 calculate D2E/DX2 analytically ! ! D28 D(16,6,10,12) -118.0983 calculate D2E/DX2 analytically ! ! D29 D(19,6,10,9) 179.8704 calculate D2E/DX2 analytically ! ! D30 D(19,6,10,12) 2.04 calculate D2E/DX2 analytically ! ! D31 D(2,6,16,15) 173.4217 calculate D2E/DX2 analytically ! ! D32 D(2,6,16,17) 58.5129 calculate D2E/DX2 analytically ! ! D33 D(10,6,16,15) 57.1816 calculate D2E/DX2 analytically ! ! D34 D(10,6,16,17) -57.7272 calculate D2E/DX2 analytically ! ! D35 D(19,6,16,15) -64.9311 calculate D2E/DX2 analytically ! ! D36 D(19,6,16,17) -179.8398 calculate D2E/DX2 analytically ! ! D37 D(3,7,9,10) 52.3241 calculate D2E/DX2 analytically ! ! D38 D(3,7,9,11) -129.3337 calculate D2E/DX2 analytically ! ! D39 D(17,7,9,10) -62.7867 calculate D2E/DX2 analytically ! ! D40 D(17,7,9,11) 115.5555 calculate D2E/DX2 analytically ! ! D41 D(18,7,9,10) -178.1604 calculate D2E/DX2 analytically ! ! D42 D(18,7,9,11) 0.1818 calculate D2E/DX2 analytically ! ! D43 D(3,7,17,16) -63.5417 calculate D2E/DX2 analytically ! ! D44 D(9,7,17,16) 53.0156 calculate D2E/DX2 analytically ! ! D45 D(18,7,17,16) 175.694 calculate D2E/DX2 analytically ! ! D46 D(7,9,10,6) 0.0843 calculate D2E/DX2 analytically ! ! D47 D(7,9,10,12) 177.7517 calculate D2E/DX2 analytically ! ! D48 D(11,9,10,6) -178.1311 calculate D2E/DX2 analytically ! ! D49 D(11,9,10,12) -0.4637 calculate D2E/DX2 analytically ! ! D50 D(6,16,17,7) 3.8884 calculate D2E/DX2 analytically ! ! D51 D(15,16,17,7) -107.004 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 -3.521931 0.842155 0.103320 2 6 0 -2.456051 0.067242 0.322427 3 6 0 -2.446594 -1.413984 0.211882 4 6 0 -3.445946 -2.164823 -0.250883 5 1 0 -4.490562 0.455948 -0.180680 6 6 0 -1.118397 0.626725 0.732331 7 6 0 -1.122814 -2.014210 0.689707 8 1 0 -4.385725 -1.760115 -0.601349 9 6 0 0.000640 -1.351421 -0.066560 10 6 0 -0.007830 -0.008601 -0.038785 11 1 0 0.743496 -1.967784 -0.550840 12 1 0 0.738330 0.631008 -0.495751 13 1 0 -3.506585 1.918808 0.184145 14 1 0 -3.400548 -3.243443 -0.314175 15 8 0 0.442614 0.336172 2.902136 16 16 0 -0.903616 -0.027899 2.482559 17 8 0 -1.010578 -1.675858 2.091724 18 1 0 -1.095371 -3.121910 0.691879 19 1 0 -1.079916 1.730669 0.726817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335889 0.000000 3 C 2.501659 1.485375 0.000000 4 C 3.028721 2.508126 1.332898 0.000000 5 H 1.080767 2.131536 2.797956 2.822161 0.000000 6 C 2.493801 1.506771 2.489873 3.765228 3.497750 7 C 3.776034 2.498972 1.530026 2.510844 4.266261 8 H 2.830990 2.813581 2.131051 1.081572 2.258072 9 C 4.153209 2.863433 2.463817 3.546062 4.842572 10 C 3.618410 2.475886 2.825863 4.063856 4.508972 11 H 5.149520 3.891147 3.326427 4.204786 5.779867 12 H 4.307354 3.345342 3.850516 5.038333 5.241300 13 H 1.079792 2.133317 3.497407 4.107185 1.800352 14 H 4.108667 3.501138 2.129245 1.081428 3.858943 15 O 4.879243 3.889664 4.318337 5.596196 5.818448 16 S 3.643260 2.661819 3.075384 4.301348 4.493677 17 O 4.074436 2.873708 2.380026 3.414368 4.671049 18 H 4.684913 3.486924 2.230070 2.707401 5.008967 19 H 2.672386 2.196421 3.467247 4.661422 3.752462 6 7 8 9 10 6 C 0.000000 7 C 2.641283 0.000000 8 H 4.260415 3.518235 0.000000 9 C 2.409053 1.507773 4.437705 0.000000 10 C 1.493860 2.407563 4.748709 1.343134 0.000000 11 H 3.441607 2.241479 5.133672 1.079938 2.159882 12 H 2.226126 3.444756 5.655489 2.158337 1.083823 13 H 2.770096 4.626726 3.863206 4.801863 4.000737 14 H 4.613197 2.776123 1.803692 3.899889 4.695804 15 O 2.688723 3.587437 6.323107 3.443322 2.995127 16 S 1.880947 2.684735 4.963481 3.011212 2.675814 17 O 2.676091 1.446627 4.318721 2.405413 2.885189 18 H 3.748924 1.108042 3.788582 2.216100 3.377767 19 H 1.104627 3.745308 4.987782 3.361001 2.181874 11 12 13 14 15 11 H 0.000000 12 H 2.599381 0.000000 13 H 5.805945 4.487761 0.000000 14 H 4.342398 5.672270 5.187331 0.000000 15 O 4.161945 3.423450 5.048603 6.158587 0.000000 16 S 3.959501 3.464170 3.980933 4.939242 1.456341 17 O 3.185144 3.882697 4.773943 3.735990 2.610900 18 H 2.501558 4.342501 5.610757 2.518086 4.382803 19 H 4.316920 2.451519 2.493715 5.586661 2.999122 16 17 18 19 16 S 0.000000 17 O 1.697045 0.000000 18 H 3.579974 2.014403 0.000000 19 H 2.491238 3.670449 4.852729 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 1.798936 2.049840 0.021783 2 6 0 1.070615 0.939848 0.170328 3 6 0 1.526443 -0.428250 -0.185861 4 6 0 2.759088 -0.761413 -0.568228 5 1 0 2.803721 2.053858 -0.376272 6 6 0 -0.334567 0.959776 0.713859 7 6 0 0.401770 -1.457354 -0.055338 8 1 0 3.569981 -0.051402 -0.658423 9 6 0 -0.171471 -1.361851 1.335939 10 6 0 -0.541433 -0.128055 1.716579 11 1 0 -0.277432 -2.261730 1.923524 12 1 0 -1.002703 0.121751 2.664998 13 1 0 1.450550 3.035535 0.291939 14 1 0 3.051643 -1.771330 -0.821142 15 8 0 -2.733870 0.270312 -0.284747 16 16 0 -1.368774 0.431614 -0.765810 17 8 0 -0.612640 -1.067865 -1.010325 18 1 0 0.676497 -2.480969 -0.378594 19 1 0 -0.656064 1.953634 1.073148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650096 0.9800912 0.8638998 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.399495621232 3.873636707241 0.041163808202 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.023169598461 1.776055760995 0.321872472428 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 2.884558565258 -0.809274274948 -0.351225651905 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.213920005764 -1.438862072754 -1.073795957847 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 5.298264847406 3.881229892443 -0.711050802788 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 C6 Shell 6 SP 6 bf 18 - 21 -0.632240006618 1.813714462240 1.348997443306 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 0.759235958082 -2.754000596451 -0.104573646747 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 H8 Shell 8 S 6 bf 26 - 26 6.746287039423 -0.097136246018 -1.244240057643 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 27 - 30 -0.324033675712 -2.573524670405 2.524558851184 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 31 - 34 -1.023160224910 -0.241989144056 3.243864201486 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -0.524269561263 -4.274049846220 3.634933227687 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.894833589808 0.230075226868 5.036117111578 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 2.741141619092 5.736329155056 0.551684800139 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 5.766769533186 -3.347328814071 -1.551733184729 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 O15 Shell 15 SP 6 bf 39 - 42 -5.166266501459 0.510816107503 -0.538093798204 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 S16 Shell 16 SPD 6 bf 43 - 51 -2.586608712423 0.815631992347 -1.447172030105 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 O17 Shell 17 SP 6 bf 52 - 55 -1.157722021399 -2.017972244512 -1.909236684459 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 H18 Shell 18 S 6 bf 56 - 56 1.278393213116 -4.688352567183 -0.715438938376 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.239780568859 3.691833386460 2.027955066468 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2246687270 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\pm6_pdt.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=1902639. 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) = -0.340880537794E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.29D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17483 -1.11395 -1.04101 -1.01048 -0.99284 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80176 -0.78429 -0.71287 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60074 -0.56067 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47775 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38629 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01384 0.03072 0.04614 Alpha virt. eigenvalues -- 0.05557 0.11178 0.11456 0.12666 0.13097 Alpha virt. eigenvalues -- 0.13533 0.14638 0.18445 0.18838 0.19455 Alpha virt. eigenvalues -- 0.19810 0.20259 0.20494 0.20580 0.20896 Alpha virt. eigenvalues -- 0.21124 0.21381 0.21588 0.21766 0.22625 Alpha virt. eigenvalues -- 0.22674 0.23115 0.26571 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17483 -1.11395 -1.04101 -1.01048 -0.99284 1 1 C 1S 0.05282 -0.11032 -0.32617 -0.15167 0.31593 2 1PX -0.02878 0.03200 0.06469 -0.01054 -0.08160 3 1PY -0.03309 0.05992 0.10819 0.05678 -0.05424 4 1PZ 0.00518 -0.00541 -0.01443 0.01594 0.01913 5 2 C 1S 0.18044 -0.25084 -0.39764 -0.11021 0.27659 6 1PX -0.06385 0.00890 -0.05187 -0.14812 -0.02929 7 1PY -0.04678 0.06063 -0.05819 0.01209 0.18083 8 1PZ 0.00783 0.00089 0.00248 0.08058 0.01141 9 3 C 1S 0.15926 -0.29670 -0.21369 -0.32520 -0.26889 10 1PX -0.07404 0.06127 -0.08514 -0.13123 -0.07646 11 1PY 0.00922 0.00196 -0.11436 0.01266 0.17310 12 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02006 13 4 C 1S 0.04095 -0.13489 -0.18229 -0.35914 -0.30160 14 1PX -0.03466 0.07584 0.05064 0.09907 0.09131 15 1PY 0.00746 -0.01700 -0.05138 -0.03613 0.02266 16 1PZ 0.00995 -0.02302 -0.02732 -0.02403 -0.02804 17 5 H 1S 0.01405 -0.03964 -0.12370 -0.08241 0.10193 18 6 C 1S 0.28230 -0.14380 -0.20813 0.25195 0.20639 19 1PX -0.01903 -0.09725 -0.08571 -0.03626 0.06453 20 1PY -0.08807 0.05442 -0.02951 -0.08461 0.06842 21 1PZ -0.04891 -0.01656 0.00576 0.09617 -0.06261 22 7 C 1S 0.22279 -0.32566 0.17620 -0.07232 -0.27399 23 1PX -0.05910 0.01477 -0.15980 -0.05480 -0.11661 24 1PY 0.08890 -0.07997 0.00113 -0.02291 0.02595 25 1PZ 0.00389 0.00118 -0.10516 0.16049 -0.10203 26 8 H 1S 0.01163 -0.04425 -0.08571 -0.14371 -0.09401 27 9 C 1S 0.19187 -0.22664 0.03532 0.32564 -0.27029 28 1PX -0.00321 -0.02633 -0.00755 -0.05054 -0.03510 29 1PY 0.08146 -0.06162 -0.03503 0.13572 -0.00525 30 1PZ -0.05928 0.06790 -0.05445 0.06011 0.03375 31 10 C 1S 0.21978 -0.17914 -0.07491 0.44149 -0.09918 32 1PX 0.02103 -0.05279 -0.02044 0.02675 -0.01939 33 1PY -0.00465 0.03894 -0.05330 -0.04917 0.12493 34 1PZ -0.10013 0.05906 0.01426 -0.05545 -0.00804 35 11 H 1S 0.04648 -0.06483 0.01628 0.11329 -0.11172 36 12 H 1S 0.05922 -0.04572 -0.03102 0.16771 -0.03099 37 13 H 1S 0.01855 -0.03358 -0.11817 -0.04123 0.13778 38 14 H 1S 0.01301 -0.04653 -0.05221 -0.13489 -0.13529 39 15 O 1S 0.39397 0.49883 -0.10821 -0.10950 -0.21255 40 1PX 0.22867 0.20503 -0.02715 -0.02810 -0.02798 41 1PY 0.01129 0.02741 -0.02795 0.00669 -0.01514 42 1PZ -0.05388 -0.07610 0.00411 0.02950 0.01722 43 16 S 1S 0.52264 0.27370 0.01940 -0.04699 0.11101 44 1PX -0.08341 -0.28347 0.07696 0.04387 0.16379 45 1PY -0.10785 -0.00371 -0.14167 0.07037 -0.05689 46 1PZ 0.16682 0.05735 -0.05582 0.06093 -0.00879 47 1D 0 -0.02316 -0.02164 -0.00835 0.01754 -0.00100 48 1D+1 -0.01766 -0.03892 -0.00028 0.01640 0.01566 49 1D-1 0.00382 0.00045 -0.00074 0.00050 0.01259 50 1D+2 0.03954 0.04549 -0.02103 -0.00595 -0.02507 51 1D-2 -0.00322 0.01224 -0.02174 0.00748 -0.01317 52 17 O 1S 0.30183 -0.20391 0.59880 -0.29500 0.33273 53 1PX 0.00407 -0.12760 0.06052 -0.04018 -0.06333 54 1PY 0.10048 0.02798 0.02202 -0.01401 0.10098 55 1PZ 0.11698 -0.09061 0.11235 -0.01404 -0.01489 56 18 H 1S 0.05727 -0.10946 0.06969 -0.05330 -0.13524 57 19 H 1S 0.08821 -0.03354 -0.09778 0.09585 0.10453 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86734 -0.80176 -0.78429 -0.71287 1 1 C 1S 0.37976 0.24372 -0.05588 -0.21307 -0.22153 2 1PX -0.01245 0.06668 0.01653 -0.02788 -0.19157 3 1PY -0.01921 0.01920 -0.07797 -0.16696 -0.16849 4 1PZ 0.00497 -0.01476 -0.02988 0.00415 0.05567 5 2 C 1S 0.11743 -0.10165 0.10411 0.23467 0.22384 6 1PX 0.14673 0.18736 0.07824 0.05664 -0.16078 7 1PY 0.16511 0.12677 -0.14464 -0.24236 0.06167 8 1PZ -0.02593 -0.02685 -0.09049 -0.01003 0.07160 9 3 C 1S -0.12496 -0.10445 0.13870 0.22597 -0.20153 10 1PX -0.15761 0.24777 -0.08035 -0.08797 0.09508 11 1PY 0.01067 0.03843 0.12883 0.22677 0.13860 12 1PZ 0.05336 -0.05075 0.06764 0.05693 0.02940 13 4 C 1S -0.31393 0.27804 -0.15243 -0.18029 0.19337 14 1PX 0.02443 0.06897 -0.06559 -0.11174 0.22104 15 1PY -0.00470 0.03311 0.06336 0.10639 -0.00398 16 1PZ -0.00508 -0.01059 0.03676 0.04613 -0.04610 17 5 H 1S 0.16307 0.15456 -0.01644 -0.12139 -0.21813 18 6 C 1S -0.27649 -0.22357 -0.27471 -0.11322 0.12885 19 1PX 0.08632 -0.05710 0.04165 0.16726 0.20626 20 1PY 0.04262 -0.05871 -0.09527 -0.10491 0.14106 21 1PZ -0.00692 0.11280 -0.21483 0.10649 -0.12240 22 7 C 1S 0.29274 -0.28848 -0.08220 -0.18971 -0.09901 23 1PX -0.07886 -0.10311 0.06622 0.00963 -0.18834 24 1PY -0.08126 -0.01627 0.10077 0.16922 -0.10955 25 1PZ 0.05299 0.04183 0.22024 -0.08914 0.13359 26 8 H 1S -0.13015 0.17305 -0.07897 -0.10103 0.18433 27 9 C 1S 0.24741 0.24691 0.21677 -0.10065 0.25158 28 1PX 0.04013 -0.11790 0.02908 -0.04027 0.01295 29 1PY -0.09004 0.10011 -0.04751 0.15606 -0.19325 30 1PZ -0.07411 0.19263 0.01268 0.11013 0.00816 31 10 C 1S -0.10874 0.31956 -0.17885 0.16365 -0.22788 32 1PX 0.03159 -0.02418 0.05196 0.03116 0.09244 33 1PY -0.16095 -0.17514 -0.23451 -0.00459 -0.12044 34 1PZ 0.02977 0.09910 -0.03041 0.06475 -0.08705 35 11 H 1S 0.12955 0.13158 0.12288 -0.08544 0.21839 36 12 H 1S -0.06130 0.17649 -0.14300 0.09851 -0.19449 37 13 H 1S 0.16835 0.10819 -0.07560 -0.18203 -0.15615 38 14 H 1S -0.13678 0.12214 -0.12060 -0.16563 0.14042 39 15 O 1S 0.27957 0.00279 -0.28159 0.32036 0.14416 40 1PX -0.01295 -0.00864 0.08994 -0.11362 -0.08424 41 1PY 0.00530 -0.03292 -0.03127 -0.02776 -0.00530 42 1PZ -0.02135 -0.01560 -0.04907 0.00222 0.01445 43 16 S 1S -0.20607 -0.03168 0.33921 -0.31867 -0.13041 44 1PX -0.16882 -0.03471 0.10901 -0.10078 -0.00106 45 1PY 0.01823 -0.13255 -0.11651 -0.06657 0.01448 46 1PZ -0.03882 -0.08172 -0.07737 -0.07581 -0.00501 47 1D 0 -0.01040 -0.01008 -0.01471 -0.01361 -0.00691 48 1D+1 -0.02121 -0.01482 0.00218 -0.01819 0.00639 49 1D-1 -0.01633 0.00044 0.00565 -0.00819 0.00364 50 1D+2 0.02558 -0.01898 -0.02351 0.01422 0.00062 51 1D-2 0.01061 -0.01611 -0.02072 -0.00409 0.00954 52 17 O 1S -0.02170 0.25527 -0.15798 0.17976 0.10767 53 1PX 0.11504 -0.15453 -0.21125 0.02748 -0.07186 54 1PY -0.16589 0.06507 0.29358 -0.04035 -0.08595 55 1PZ 0.07863 -0.06872 -0.03666 -0.06881 -0.00429 56 18 H 1S 0.14702 -0.13479 -0.11560 -0.16328 -0.03242 57 19 H 1S -0.11357 -0.09668 -0.22223 -0.11529 0.07218 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60074 -0.56067 1 1 C 1S 0.04501 0.08477 0.02510 0.02954 0.00247 2 1PX 0.16130 -0.00341 0.26630 -0.08137 0.26325 3 1PY 0.03442 0.27752 0.13809 0.23106 0.07142 4 1PZ -0.06160 0.07009 -0.08259 -0.01785 -0.14000 5 2 C 1S -0.03336 -0.10624 -0.17829 -0.05547 0.01194 6 1PX 0.01955 -0.18514 0.07108 -0.20637 -0.07850 7 1PY -0.11674 0.02050 -0.18757 0.01630 -0.23572 8 1PZ -0.02918 0.15176 -0.04173 -0.07821 -0.08289 9 3 C 1S -0.14627 0.03729 0.15417 0.07471 -0.02420 10 1PX -0.08629 -0.07294 0.19194 -0.06715 -0.32715 11 1PY 0.15580 -0.23901 0.13184 -0.10528 0.12315 12 1PZ 0.03780 0.07755 -0.00143 -0.14017 0.04704 13 4 C 1S 0.10070 0.01941 -0.06206 0.01606 -0.00051 14 1PX 0.30204 -0.03537 -0.20724 -0.11188 0.36049 15 1PY 0.06311 -0.18006 0.28948 -0.10624 0.01689 16 1PZ -0.07509 0.02294 0.11630 -0.05759 -0.12421 17 5 H 1S 0.13951 0.02431 0.19699 -0.03124 0.21416 18 6 C 1S -0.04937 0.08067 0.19595 0.00069 0.02596 19 1PX -0.01584 0.17585 -0.24389 0.01950 0.00420 20 1PY -0.29227 -0.02237 0.11260 0.09283 0.05159 21 1PZ -0.04992 0.10074 0.06284 -0.31684 -0.05823 22 7 C 1S 0.00130 -0.01555 -0.11511 -0.14892 0.06305 23 1PX -0.24990 0.19394 -0.13717 0.00319 0.13980 24 1PY 0.17617 0.15792 0.02707 0.27356 0.03266 25 1PZ 0.03752 0.22183 0.12681 -0.24225 -0.03651 26 8 H 1S 0.22990 -0.08191 -0.01224 -0.09283 0.21522 27 9 C 1S -0.08089 0.02129 0.14411 0.08274 -0.01873 28 1PX -0.01879 0.14125 0.00204 -0.15227 0.05461 29 1PY 0.25513 0.08211 -0.20268 0.09672 -0.26869 30 1PZ -0.24356 -0.09862 -0.04215 0.27681 0.13510 31 10 C 1S -0.00903 -0.06720 -0.14917 -0.06438 -0.01162 32 1PX 0.06450 0.16366 -0.00817 0.01534 -0.09726 33 1PY -0.02420 0.03267 0.06326 -0.32747 0.13322 34 1PZ -0.28180 -0.16013 -0.17329 0.02112 0.27059 35 11 H 1S -0.25743 -0.07512 0.16981 0.09534 0.19156 36 12 H 1S -0.18458 -0.16339 -0.16264 -0.07934 0.21230 37 13 H 1S -0.00279 0.21477 0.03484 0.16858 -0.03119 38 14 H 1S 0.07573 0.10234 -0.26625 0.05657 0.08300 39 15 O 1S 0.03729 0.22987 0.08750 0.08816 0.15129 40 1PX -0.01635 -0.20696 -0.08577 -0.06683 -0.18644 41 1PY -0.00539 -0.13545 0.02584 0.13327 -0.02436 42 1PZ 0.07668 0.00759 0.12794 0.09270 0.04934 43 16 S 1S -0.06072 -0.17634 -0.11814 0.01141 0.01945 44 1PX 0.04083 0.05582 0.04488 0.10713 0.14839 45 1PY 0.01338 -0.23157 0.05799 0.23104 -0.01218 46 1PZ 0.13320 -0.12988 0.13743 0.10432 -0.06188 47 1D 0 0.01127 -0.02151 0.02216 0.01227 -0.00332 48 1D+1 0.01376 -0.00061 0.01151 0.01215 0.00840 49 1D-1 -0.02064 0.01055 0.01217 0.00751 0.01559 50 1D+2 0.00895 -0.03305 -0.02011 0.02767 -0.01298 51 1D-2 -0.00080 -0.02295 0.00267 -0.00114 -0.01943 52 17 O 1S -0.14376 0.06258 0.09022 -0.00950 -0.03558 53 1PX 0.12882 -0.23510 -0.06291 0.33717 0.08875 54 1PY -0.02783 0.27174 -0.08173 -0.01538 0.22000 55 1PZ 0.26941 -0.14076 0.02534 0.01784 -0.09479 56 18 H 1S -0.15536 -0.11005 -0.12846 -0.19697 0.04774 57 19 H 1S -0.19901 0.01736 0.22270 -0.00919 0.03241 16 17 18 19 20 O O O O O Eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50995 -0.48439 1 1 C 1S 0.00184 -0.02922 0.00654 -0.02506 0.01510 2 1PX -0.15917 -0.22989 0.15470 -0.06279 -0.24574 3 1PY -0.27178 0.24359 -0.29397 -0.08469 0.10738 4 1PZ -0.03784 0.16302 -0.05741 -0.03294 0.12273 5 2 C 1S -0.00621 -0.03108 -0.02993 -0.07500 0.01059 6 1PX 0.16482 -0.03393 0.21747 0.00901 0.14983 7 1PY 0.24033 -0.01968 0.06194 0.15933 -0.05108 8 1PZ -0.15031 0.07493 -0.00568 -0.05583 -0.04965 9 3 C 1S -0.02435 0.07102 0.01655 -0.04715 0.04965 10 1PX 0.04762 -0.02486 -0.18456 0.02956 -0.08286 11 1PY -0.09344 0.04160 -0.09300 -0.07170 0.05459 12 1PZ -0.10572 0.04055 0.07946 -0.04421 0.19964 13 4 C 1S -0.00012 0.03813 -0.01387 -0.00884 -0.00260 14 1PX -0.11646 0.07856 0.09203 0.10864 0.14031 15 1PY -0.09848 0.24038 -0.25008 0.43808 -0.05474 16 1PZ -0.02879 0.03806 -0.04075 0.03167 0.07372 17 5 H 1S -0.10250 -0.19873 0.11121 -0.03140 -0.20100 18 6 C 1S -0.04103 -0.09107 0.00866 -0.00466 -0.10060 19 1PX -0.23259 0.07812 -0.15581 -0.06454 -0.21652 20 1PY 0.07120 0.25061 0.30695 0.21292 -0.09138 21 1PZ -0.05089 0.11572 0.20058 -0.07010 -0.07547 22 7 C 1S 0.04484 0.05503 -0.00852 0.11900 0.00560 23 1PX -0.07229 -0.19131 0.02773 0.14929 0.07531 24 1PY 0.10145 0.27201 0.32566 -0.08033 0.03166 25 1PZ 0.06560 0.09074 0.09210 -0.00041 0.24288 26 8 H 1S -0.10696 0.16086 -0.06092 0.26493 0.03530 27 9 C 1S -0.01418 -0.00058 0.08150 0.00273 0.00245 28 1PX -0.06798 0.04622 0.08776 0.03919 0.12826 29 1PY -0.05122 -0.07524 0.09147 0.33314 -0.02197 30 1PZ -0.11626 -0.12074 -0.03680 -0.04108 -0.16406 31 10 C 1S 0.00369 -0.02069 -0.05600 0.03255 0.01580 32 1PX -0.19484 -0.07465 0.08557 0.09180 -0.08939 33 1PY 0.02257 0.06060 -0.05602 -0.23794 0.07769 34 1PZ 0.07320 0.26029 -0.03367 -0.01400 0.06873 35 11 H 1S -0.01790 -0.00765 -0.03189 -0.22359 -0.06333 36 12 H 1S 0.11310 0.19114 -0.08819 -0.06145 0.10259 37 13 H 1S -0.14486 0.22891 -0.22856 -0.06009 0.16659 38 14 H 1S 0.04270 -0.13679 0.18039 -0.28844 0.05397 39 15 O 1S 0.21689 -0.09528 -0.10074 0.11043 0.02544 40 1PX -0.24870 0.11824 0.11071 -0.22966 -0.01776 41 1PY -0.16233 -0.03428 0.17936 0.08153 0.41671 42 1PZ 0.30414 -0.17671 -0.17105 -0.06590 0.31772 43 16 S 1S -0.06224 -0.00933 -0.01783 0.09106 0.01107 44 1PX 0.25395 -0.12907 -0.16116 0.10844 0.05418 45 1PY -0.15045 -0.07947 0.11308 0.08562 0.26333 46 1PZ 0.15316 -0.09513 -0.09832 -0.16695 0.15256 47 1D 0 0.01590 -0.04267 -0.01986 -0.00321 0.04309 48 1D+1 0.01125 -0.01465 -0.02278 0.01957 -0.03169 49 1D-1 0.00050 -0.02158 0.01187 0.02809 0.03540 50 1D+2 -0.06884 0.01431 0.02651 -0.01627 -0.02211 51 1D-2 -0.02308 -0.01089 -0.02611 -0.02580 -0.05578 52 17 O 1S -0.14149 -0.10390 0.07254 0.01406 0.17963 53 1PX -0.02391 0.06363 0.10258 0.06203 -0.12476 54 1PY 0.28752 0.08382 0.01625 0.15717 -0.11598 55 1PZ 0.27882 0.33594 -0.06551 -0.22204 -0.26196 56 18 H 1S -0.07100 -0.21967 -0.24108 0.13904 -0.06056 57 19 H 1S 0.05574 0.13297 0.27567 0.13301 -0.07683 21 22 23 24 25 O O O O O Eigenvalues -- -0.47775 -0.47413 -0.45597 -0.43657 -0.41083 1 1 C 1S 0.03329 0.00818 0.00314 -0.01218 -0.02550 2 1PX -0.14494 -0.14442 0.24716 0.08298 0.01097 3 1PY -0.09316 -0.00592 -0.17673 0.05163 0.06962 4 1PZ 0.10686 0.10688 0.10805 0.36781 -0.05470 5 2 C 1S -0.04263 -0.02136 -0.01764 0.02205 0.02317 6 1PX 0.11728 0.14560 -0.10807 0.27447 -0.02940 7 1PY 0.16007 0.02332 0.16150 -0.20880 -0.07989 8 1PZ 0.06007 0.00870 0.34854 0.31797 -0.06112 9 3 C 1S -0.04490 0.04688 -0.06417 0.00829 -0.02646 10 1PX 0.04129 -0.20533 0.15159 0.08795 -0.00858 11 1PY -0.08648 -0.03525 -0.28925 0.16692 0.17879 12 1PZ -0.09806 0.01723 0.20591 0.33128 -0.29745 13 4 C 1S 0.01124 -0.02660 0.01380 -0.01789 -0.00012 14 1PX -0.02522 0.19603 -0.01004 0.08257 -0.10698 15 1PY 0.12368 0.13145 0.12150 -0.16733 0.00608 16 1PZ -0.02284 -0.05118 0.25333 0.22782 -0.29179 17 5 H 1S -0.11190 -0.12242 0.15995 -0.06286 0.00809 18 6 C 1S 0.01613 -0.00872 -0.01048 -0.03214 -0.06069 19 1PX -0.03844 -0.14767 0.26825 -0.09998 0.16469 20 1PY -0.35217 0.02282 -0.02867 0.10903 0.11461 21 1PZ 0.23787 0.14407 -0.10570 0.08730 0.24509 22 7 C 1S -0.02221 0.00357 0.01187 -0.01512 0.00732 23 1PX 0.00351 0.23745 0.04169 -0.04422 -0.03823 24 1PY 0.10967 0.06193 0.10918 -0.17021 -0.16429 25 1PZ -0.09289 -0.16013 0.01709 -0.18938 -0.04445 26 8 H 1S 0.05112 0.16596 0.06190 -0.07221 -0.04802 27 9 C 1S 0.03812 0.00898 -0.02920 -0.03595 0.00464 28 1PX 0.03963 -0.05400 0.15846 -0.12589 0.09872 29 1PY -0.26633 0.00134 -0.02551 0.08179 0.07802 30 1PZ 0.07950 0.21030 0.08239 0.15639 0.06847 31 10 C 1S 0.01907 -0.03713 -0.02083 -0.02034 0.01191 32 1PX 0.06863 0.04141 0.11482 0.03208 0.22494 33 1PY 0.30017 -0.05526 0.02158 -0.13303 -0.00396 34 1PZ -0.22730 -0.16459 0.20449 -0.05550 0.01634 35 11 H 1S 0.22851 0.09872 0.02109 0.00188 -0.02886 36 12 H 1S -0.11660 -0.16373 0.09867 -0.09521 -0.06670 37 13 H 1S 0.00275 0.05955 -0.17620 0.09244 0.02763 38 14 H 1S -0.08797 -0.05807 -0.13917 0.10172 0.03578 39 15 O 1S 0.03198 -0.09374 -0.02049 0.05996 -0.02145 40 1PX -0.11476 0.36672 0.17085 -0.19815 0.16232 41 1PY 0.20077 -0.34782 0.13111 0.03672 0.45963 42 1PZ -0.16526 0.31790 0.32138 0.01556 0.31298 43 16 S 1S 0.07137 -0.14512 -0.01668 0.12896 -0.06797 44 1PX 0.03069 -0.06803 0.02945 0.10818 -0.04378 45 1PY 0.08869 -0.22459 0.02887 0.00579 -0.06954 46 1PZ -0.14814 0.24459 0.17269 -0.07138 0.00840 47 1D 0 -0.00906 0.03315 0.00578 0.00151 -0.03432 48 1D+1 0.00821 -0.08121 -0.06262 0.01837 -0.12066 49 1D-1 0.00667 -0.01839 -0.00653 -0.00041 0.01098 50 1D+2 0.03706 0.00364 0.00049 -0.04172 -0.02164 51 1D-2 -0.06648 0.06092 -0.03353 -0.04159 -0.15667 52 17 O 1S -0.03663 0.00324 0.02056 -0.08655 -0.03931 53 1PX 0.35947 0.05925 0.07345 0.09692 -0.08217 54 1PY 0.24632 0.01268 0.05780 0.15637 0.29646 55 1PZ -0.09370 -0.14318 0.09561 0.17994 0.18357 56 18 H 1S -0.07352 0.03883 -0.08124 0.16966 0.14691 57 19 H 1S -0.16496 0.07880 -0.12115 0.11236 0.08044 26 27 28 29 30 O O O O V Eigenvalues -- -0.40025 -0.38629 -0.36634 -0.32435 -0.01177 1 1 C 1S -0.02221 0.01380 -0.00075 -0.00628 0.00110 2 1PX 0.03150 -0.11176 -0.18748 -0.05879 0.18836 3 1PY 0.06345 0.01027 0.07186 0.02397 -0.06449 4 1PZ 0.00374 -0.09715 -0.47555 -0.20425 0.47596 5 2 C 1S 0.01921 -0.05239 0.01284 0.00405 -0.01092 6 1PX 0.00471 0.09745 -0.12796 -0.07458 -0.13701 7 1PY -0.08481 0.00814 0.01551 0.02619 0.05390 8 1PZ -0.00496 -0.15518 -0.34781 -0.06964 -0.37859 9 3 C 1S -0.08335 -0.01100 -0.02196 0.03796 0.00109 10 1PX 0.19902 0.02619 0.13507 -0.03692 -0.10038 11 1PY 0.20919 0.04885 -0.00813 -0.06647 0.05399 12 1PZ -0.02492 0.02510 0.35336 0.06174 -0.35676 13 4 C 1S 0.02736 -0.00200 0.00207 0.00206 0.00789 14 1PX -0.11633 0.00920 0.11393 0.03830 0.11754 15 1PY -0.09356 -0.02804 -0.08891 -0.01049 -0.08288 16 1PZ 0.00680 0.01999 0.48200 0.11329 0.48837 17 5 H 1S 0.00309 -0.05662 -0.00253 0.01804 -0.00312 18 6 C 1S -0.03645 -0.00632 0.01489 -0.10611 0.04914 19 1PX 0.05228 -0.13389 -0.00436 0.21807 -0.07275 20 1PY 0.08027 -0.04762 -0.00002 0.06886 -0.01754 21 1PZ 0.00194 0.00666 0.04901 0.32586 -0.10465 22 7 C 1S -0.01213 -0.02830 -0.01530 0.01751 0.03196 23 1PX -0.21285 -0.02858 0.01287 -0.06655 -0.09849 24 1PY -0.09009 0.00678 -0.07760 0.08657 0.03561 25 1PZ 0.14827 -0.02985 -0.04715 -0.07820 -0.08927 26 8 H 1S -0.12082 -0.01848 -0.01446 0.01703 0.00020 27 9 C 1S 0.07399 -0.00709 -0.02543 0.00424 0.02499 28 1PX 0.16860 0.54853 -0.03765 -0.19940 0.04167 29 1PY 0.04322 0.07768 0.00531 -0.03842 -0.00034 30 1PZ -0.22856 0.27607 0.06852 -0.04237 -0.02485 31 10 C 1S 0.00329 0.01309 0.01706 0.02281 0.03011 32 1PX 0.06035 0.53363 0.00411 -0.03832 0.06761 33 1PY 0.02081 0.11869 0.00771 0.04644 0.05243 34 1PZ 0.10742 0.18272 -0.05854 -0.10304 -0.00754 35 11 H 1S -0.10911 0.02405 0.01768 0.03507 0.00936 36 12 H 1S 0.07412 -0.02897 -0.03965 -0.05218 0.00567 37 13 H 1S 0.03088 0.02915 0.00672 -0.01457 0.00280 38 14 H 1S 0.06789 0.02042 0.00605 -0.00910 -0.00226 39 15 O 1S 0.00903 0.02657 -0.02098 0.02249 0.02513 40 1PX 0.17995 -0.14064 0.12820 -0.08662 0.09092 41 1PY -0.30243 -0.20994 0.13561 -0.11539 0.08813 42 1PZ 0.16104 -0.00454 -0.08834 0.45277 0.06191 43 16 S 1S 0.04303 0.14376 -0.16288 0.35751 -0.06045 44 1PX 0.06356 0.08241 -0.05416 0.01175 0.01374 45 1PY 0.01333 0.07442 -0.10560 0.15077 -0.15524 46 1PZ -0.05503 0.02467 0.05124 -0.42037 -0.21890 47 1D 0 0.02936 0.02847 -0.05012 0.10028 0.02102 48 1D+1 -0.07137 0.05816 -0.03231 -0.07752 -0.03004 49 1D-1 -0.01172 -0.02403 0.01593 -0.08284 0.01490 50 1D+2 0.04898 -0.03830 0.05184 -0.12647 0.04754 51 1D-2 0.05916 0.06753 -0.06114 0.03559 0.01059 52 17 O 1S -0.00756 -0.00447 -0.00525 -0.05320 -0.06919 53 1PX 0.52076 -0.03948 0.11299 -0.05394 -0.08120 54 1PY 0.18662 -0.20758 0.22978 -0.24889 -0.05516 55 1PZ -0.40927 0.19332 0.07858 0.00655 -0.06019 56 18 H 1S -0.01533 -0.02391 0.07702 -0.06626 -0.01394 57 19 H 1S 0.02873 -0.00416 0.02498 0.02930 0.01768 31 32 33 34 35 V V V V V Eigenvalues -- -0.00285 0.01384 0.03072 0.04614 0.05557 1 1 C 1S -0.00173 0.00202 -0.02816 -0.01010 0.00679 2 1PX 0.04881 0.02136 0.04368 0.02018 -0.15665 3 1PY -0.01312 -0.01066 0.02559 0.00510 0.04511 4 1PZ 0.11964 0.05974 0.04991 0.02779 -0.38392 5 2 C 1S 0.02945 -0.04735 0.06178 -0.02359 -0.02096 6 1PX -0.07244 0.06058 -0.09167 0.02443 0.21704 7 1PY 0.00292 -0.00044 0.01654 0.01073 -0.06022 8 1PZ -0.09370 -0.08555 -0.02854 -0.05145 0.52187 9 3 C 1S -0.02097 0.04442 -0.02836 0.00110 -0.00341 10 1PX 0.04357 -0.08153 -0.03213 0.00678 -0.11141 11 1PY 0.00414 -0.03188 0.09155 -0.00560 0.09280 12 1PZ 0.07333 -0.12245 -0.27096 0.01670 -0.45456 13 4 C 1S -0.00316 -0.01592 -0.00035 -0.00370 -0.00177 14 1PX -0.02360 0.05412 0.06407 0.00190 0.09459 15 1PY 0.01787 -0.02636 -0.04116 0.00052 -0.05992 16 1PZ -0.09249 0.12478 0.24585 -0.01627 0.34461 17 5 H 1S 0.00553 -0.01548 0.01923 -0.00460 -0.00533 18 6 C 1S 0.05101 -0.07440 -0.14204 -0.11878 0.08297 19 1PX -0.10491 0.13416 0.19311 0.18206 -0.07502 20 1PY -0.04864 0.03957 0.07865 0.07790 -0.05584 21 1PZ -0.12739 0.13525 0.27199 0.23612 -0.11752 22 7 C 1S -0.04955 -0.04466 -0.05242 -0.02641 0.03271 23 1PX 0.14506 0.06655 0.14475 0.03541 -0.04696 24 1PY -0.06501 -0.05507 -0.03112 -0.02249 0.04224 25 1PZ 0.12965 0.08204 0.06934 0.03661 -0.08471 26 8 H 1S -0.00204 0.01676 -0.00836 -0.00015 -0.00493 27 9 C 1S -0.02308 -0.00347 0.03767 0.00131 0.02761 28 1PX 0.20287 -0.44221 0.27822 0.19966 0.10011 29 1PY 0.04421 -0.06897 0.03742 0.03614 0.00099 30 1PZ 0.13468 -0.18144 0.05371 0.09263 -0.01867 31 10 C 1S 0.04561 0.02547 -0.00672 0.00331 -0.03075 32 1PX -0.25550 0.40357 -0.32378 -0.26258 -0.05567 33 1PY -0.00493 0.08953 -0.07634 -0.03992 -0.05411 34 1PZ -0.16439 0.15155 -0.12987 -0.11516 0.00795 35 11 H 1S 0.00110 -0.00297 -0.02397 -0.00634 -0.00644 36 12 H 1S -0.00873 -0.02454 -0.01257 -0.02066 0.03235 37 13 H 1S 0.00123 0.00689 -0.00598 0.00125 -0.00067 38 14 H 1S -0.00021 -0.00641 0.00340 -0.00015 0.00384 39 15 O 1S 0.05329 0.04489 -0.10655 0.14503 0.04529 40 1PX 0.25511 0.08841 -0.27820 0.19922 0.12509 41 1PY -0.21324 -0.18886 -0.11487 0.08903 -0.01584 42 1PZ 0.06500 -0.14651 -0.04473 -0.19470 -0.00090 43 16 S 1S -0.16503 -0.03668 0.14561 0.02036 -0.08277 44 1PX -0.06411 0.19155 -0.23940 0.67681 0.08159 45 1PY 0.49979 0.46088 0.15607 -0.05279 0.08990 46 1PZ -0.36673 0.24898 0.42368 0.07638 -0.14264 47 1D 0 -0.04348 -0.13766 -0.01669 -0.11609 -0.01198 48 1D+1 -0.07405 -0.05931 0.08626 -0.18896 -0.03490 49 1D-1 -0.06060 -0.02287 -0.02739 -0.06126 0.01518 50 1D+2 -0.00322 0.00074 -0.18190 0.24785 0.03781 51 1D-2 0.02209 0.01827 -0.06746 0.08947 0.02253 52 17 O 1S 0.14728 0.09740 0.08211 -0.03728 -0.01751 53 1PX -0.04803 -0.10414 0.08325 -0.01031 -0.12871 54 1PY 0.23244 0.15026 0.06117 -0.21866 0.04332 55 1PZ 0.30123 0.04462 0.03764 0.01471 -0.01366 56 18 H 1S 0.06101 0.03809 0.00896 -0.03107 0.00881 57 19 H 1S -0.02729 -0.03036 -0.02480 0.02625 -0.00872 36 37 38 39 40 V V V V V Eigenvalues -- 0.11178 0.11456 0.12666 0.13097 0.13533 1 1 C 1S -0.04349 0.01580 -0.01448 -0.00989 0.04360 2 1PX 0.07843 -0.01991 0.00596 -0.05698 -0.00922 3 1PY 0.05168 -0.04550 0.05136 0.07880 -0.00273 4 1PZ -0.03585 -0.02144 0.01759 0.00813 -0.01572 5 2 C 1S -0.15591 0.09963 -0.03318 -0.04404 -0.31885 6 1PX 0.37691 0.05498 -0.16426 -0.30722 0.19222 7 1PY 0.01079 -0.19601 0.20242 0.31830 0.19283 8 1PZ -0.12740 -0.00354 0.06308 0.21604 -0.01040 9 3 C 1S -0.12520 -0.00828 -0.12049 0.23677 0.27889 10 1PX 0.27336 -0.06273 0.17540 -0.15347 -0.25624 11 1PY 0.18547 -0.24300 0.44587 0.27892 0.07325 12 1PZ -0.04185 -0.17270 -0.03398 0.05928 0.00111 13 4 C 1S -0.05816 -0.02831 0.03638 -0.02629 -0.02791 14 1PX 0.11391 0.04974 -0.00725 -0.01157 -0.00142 15 1PY 0.00784 -0.05933 0.07765 0.03469 0.00674 16 1PZ -0.02916 0.05149 0.04541 0.02306 0.03871 17 5 H 1S -0.11022 -0.01557 0.03863 0.12654 -0.05360 18 6 C 1S 0.08311 0.07439 0.09881 -0.20783 0.10543 19 1PX 0.36837 -0.05406 -0.13539 -0.23695 0.27803 20 1PY 0.13827 -0.14556 -0.17501 0.24732 0.10455 21 1PZ -0.29191 0.05366 0.19639 -0.06938 -0.18098 22 7 C 1S 0.03261 -0.24715 0.31309 -0.27104 0.01427 23 1PX 0.44450 0.30921 0.25657 0.20606 -0.28036 24 1PY 0.16125 -0.31397 0.25619 -0.11325 -0.15284 25 1PZ -0.09530 0.35201 0.29170 -0.05349 0.42570 26 8 H 1S -0.09104 0.06689 -0.13937 -0.00224 0.03409 27 9 C 1S 0.05581 0.00721 -0.12560 0.11560 -0.16799 28 1PX -0.00807 -0.09853 -0.20471 0.01390 -0.10480 29 1PY -0.01176 -0.07927 0.02027 -0.00491 0.07776 30 1PZ -0.18049 -0.05734 0.21484 -0.22861 0.35286 31 10 C 1S 0.10536 -0.05243 -0.13091 0.13622 0.07267 32 1PX 0.03871 0.05851 0.00550 0.10706 -0.05888 33 1PY 0.14699 -0.15195 -0.13169 0.18874 0.15159 34 1PZ -0.17137 0.11868 0.22098 -0.13209 -0.07999 35 11 H 1S 0.08901 -0.11241 -0.02566 0.04057 -0.00237 36 12 H 1S 0.08822 0.00048 -0.08880 0.01276 -0.07292 37 13 H 1S 0.05261 0.05474 -0.06454 -0.15104 -0.04766 38 14 H 1S 0.03915 -0.07540 0.11145 0.09518 0.06091 39 15 O 1S -0.00901 -0.00553 0.00794 0.00484 -0.01635 40 1PX -0.01087 -0.01819 0.01114 -0.00517 -0.02536 41 1PY 0.03634 0.07208 0.02321 0.03821 0.01464 42 1PZ 0.03691 0.04774 0.00060 -0.00093 0.03052 43 16 S 1S 0.01928 0.05446 0.00865 0.01968 0.01863 44 1PX -0.03431 -0.00387 0.03019 0.04291 -0.05605 45 1PY -0.07337 -0.18471 -0.02920 -0.09158 -0.04902 46 1PZ -0.03200 -0.11783 -0.03754 -0.02795 0.00151 47 1D 0 0.00318 0.12939 0.06940 0.03724 0.01720 48 1D+1 0.06199 0.06545 0.00966 -0.00895 0.06014 49 1D-1 -0.02585 -0.09496 -0.03519 -0.02533 0.00831 50 1D+2 0.01978 0.11886 0.04593 0.03977 0.02736 51 1D-2 0.04946 0.05515 0.04456 0.04973 0.01752 52 17 O 1S 0.03341 0.10318 0.03685 0.03183 0.02150 53 1PX 0.04969 0.33020 0.02966 0.12371 0.10929 54 1PY -0.07523 -0.13359 -0.07029 -0.06445 0.00327 55 1PZ 0.10919 0.27503 0.02560 0.14023 -0.01231 56 18 H 1S -0.02964 -0.11987 0.02203 0.05570 0.05943 57 19 H 1S 0.02575 0.09563 -0.03203 -0.15722 -0.05403 41 42 43 44 45 V V V V V Eigenvalues -- 0.14638 0.18445 0.18838 0.19455 0.19810 1 1 C 1S -0.08631 0.05877 0.05309 -0.22506 -0.06842 2 1PX 0.02953 -0.04217 -0.13382 0.31940 -0.03702 3 1PY 0.05020 -0.13203 -0.15352 0.45344 0.20793 4 1PZ -0.04192 0.00185 0.02588 -0.07277 0.04033 5 2 C 1S 0.34121 -0.07103 -0.11763 0.36087 0.13237 6 1PX -0.04342 -0.02421 -0.11292 0.28064 -0.01200 7 1PY -0.21453 -0.12917 -0.10985 0.37173 0.12832 8 1PZ 0.07001 -0.01389 0.05331 -0.06007 0.02517 9 3 C 1S -0.25898 -0.06773 -0.19923 -0.13984 0.33989 10 1PX 0.10216 -0.02234 -0.17514 -0.22413 0.36344 11 1PY -0.16196 -0.05185 0.09121 -0.02427 -0.11488 12 1PZ -0.12732 -0.00988 0.04106 0.06415 -0.12379 13 4 C 1S 0.06631 0.01001 0.11647 0.09242 -0.18681 14 1PX -0.03908 -0.05352 -0.24277 -0.25974 0.45423 15 1PY -0.03330 -0.00772 0.09579 -0.02465 -0.18218 16 1PZ 0.03606 0.01641 0.08813 0.06002 -0.14786 17 5 H 1S 0.03601 -0.01552 0.09213 -0.14755 0.12288 18 6 C 1S -0.26786 0.05013 -0.34752 -0.00870 -0.18215 19 1PX -0.18354 0.01921 0.08349 -0.01158 -0.00960 20 1PY 0.31810 -0.02654 -0.21309 -0.10043 -0.16896 21 1PZ -0.13489 0.05771 -0.17793 0.00875 -0.06956 22 7 C 1S 0.20021 -0.31496 -0.03467 -0.09628 -0.05714 23 1PX 0.01584 -0.02880 0.00964 -0.03304 -0.12295 24 1PY 0.05609 0.32072 0.11914 0.06630 0.12409 25 1PZ 0.23062 0.07197 0.09279 0.01585 0.09628 26 8 H 1S 0.00641 0.04240 0.02092 0.15480 -0.07360 27 9 C 1S -0.08970 0.23999 -0.24037 0.00259 -0.09554 28 1PX -0.14770 -0.06186 0.02534 0.00821 0.00468 29 1PY 0.15910 0.33913 -0.12270 -0.03472 -0.00603 30 1PZ 0.22422 -0.00748 -0.04435 -0.01649 0.01842 31 10 C 1S 0.16388 -0.33557 0.14747 -0.03364 0.03694 32 1PX 0.03108 -0.08741 0.10575 0.02526 0.02739 33 1PY 0.38403 0.25027 -0.09226 -0.05008 -0.00985 34 1PZ -0.13845 0.10037 -0.18972 -0.00622 -0.03085 35 11 H 1S 0.11514 0.07707 0.13108 -0.02509 0.06159 36 12 H 1S -0.12898 0.09620 0.10018 0.05242 0.00330 37 13 H 1S 0.06527 0.06701 0.02329 -0.10114 -0.17056 38 14 H 1S -0.09246 -0.02018 0.07877 -0.02867 -0.17102 39 15 O 1S -0.00171 -0.00049 -0.00528 0.00363 -0.00043 40 1PX -0.01621 -0.00249 -0.01469 0.00705 -0.00759 41 1PY 0.01789 0.03272 0.00138 0.01596 0.00101 42 1PZ -0.01045 0.00342 -0.00476 -0.00953 -0.02123 43 16 S 1S 0.01126 0.00327 0.00110 -0.00779 -0.00499 44 1PX 0.02129 -0.00046 -0.00351 0.00341 0.00356 45 1PY -0.04696 -0.01682 0.00232 0.00188 0.00207 46 1PZ 0.02331 -0.00212 0.02682 -0.00402 0.01616 47 1D 0 0.00144 0.08228 -0.01881 0.07872 0.05362 48 1D+1 -0.02649 0.06210 0.01085 0.01320 -0.04368 49 1D-1 0.03164 -0.08705 -0.12079 -0.06366 -0.09647 50 1D+2 -0.00160 0.04462 0.00949 0.00162 -0.01192 51 1D-2 0.04264 0.10775 -0.01483 0.05325 -0.02247 52 17 O 1S 0.00896 0.00734 0.00602 0.00193 -0.00511 53 1PX 0.03103 0.02550 0.00756 -0.00001 0.00413 54 1PY -0.03306 -0.01876 -0.02368 0.01261 0.00273 55 1PZ -0.01473 0.02671 -0.01307 0.00449 -0.02898 56 18 H 1S -0.05547 0.54841 0.14105 0.13344 0.19286 57 19 H 1S -0.10705 -0.03720 0.53099 0.08820 0.28848 46 47 48 49 50 V V V V V Eigenvalues -- 0.20259 0.20494 0.20580 0.20896 0.21124 1 1 C 1S 0.01984 -0.02359 -0.01244 -0.00713 0.03692 2 1PX 0.05284 -0.04605 -0.34390 -0.03681 -0.02890 3 1PY -0.10909 -0.00312 0.13049 0.07031 0.08313 4 1PZ -0.03144 0.01714 0.15767 0.02275 0.02809 5 2 C 1S -0.02365 0.00715 -0.10314 0.02937 0.06248 6 1PX -0.02162 0.00410 0.06963 0.00684 -0.00923 7 1PY -0.05917 -0.03009 -0.06228 0.01907 -0.03122 8 1PZ -0.00529 -0.00798 -0.04605 -0.00052 -0.01651 9 3 C 1S 0.00350 -0.02499 -0.07220 0.02234 0.00400 10 1PX 0.02571 0.03716 0.01903 -0.02677 -0.00092 11 1PY -0.03172 0.00350 0.13157 -0.04760 -0.07752 12 1PZ -0.00585 -0.00556 0.02277 0.01435 -0.02098 13 4 C 1S 0.00731 -0.00962 -0.03404 -0.02335 0.05933 14 1PX 0.03596 -0.03399 -0.22173 0.04094 0.10801 15 1PY -0.00291 -0.12900 -0.40051 0.19289 0.14099 16 1PZ -0.01265 -0.01482 -0.01311 0.01806 -0.00178 17 5 H 1S -0.07786 0.05920 0.35450 0.05441 0.02321 18 6 C 1S 0.09271 0.00304 0.08010 -0.13658 0.00279 19 1PX -0.02946 0.01490 0.06381 0.07060 -0.04354 20 1PY 0.17106 0.09467 0.00814 -0.16454 0.08012 21 1PZ 0.03367 0.08251 0.00852 -0.01918 0.13128 22 7 C 1S -0.04050 -0.09919 0.12058 0.07135 0.05163 23 1PX -0.08167 -0.02275 0.05917 -0.00849 -0.05499 24 1PY 0.13185 0.20217 -0.04772 -0.17609 -0.04889 25 1PZ 0.03139 0.03924 -0.04486 -0.13767 0.05954 26 8 H 1S -0.02582 0.11062 0.41621 -0.13458 -0.20101 27 9 C 1S -0.16949 -0.09628 0.01215 0.18377 -0.11844 28 1PX 0.06621 0.06528 -0.02134 -0.01391 -0.02616 29 1PY -0.25897 -0.23628 0.07331 0.15299 0.02158 30 1PZ -0.03469 -0.05919 0.01870 0.00995 0.07010 31 10 C 1S 0.21261 0.27461 -0.10186 -0.02023 -0.27394 32 1PX 0.05970 -0.03208 0.00468 -0.13252 0.18744 33 1PY -0.21610 -0.14061 0.00817 0.21045 -0.14746 34 1PZ -0.05460 0.07900 -0.03189 0.19129 -0.38561 35 11 H 1S -0.04919 -0.07455 0.03872 -0.02558 0.06617 36 12 H 1S -0.04433 -0.24941 0.10233 -0.23000 0.59145 37 13 H 1S 0.11382 0.00252 -0.25755 -0.07997 -0.10821 38 14 H 1S -0.02341 -0.11193 -0.28223 0.18629 0.05806 39 15 O 1S 0.01316 -0.00436 0.00526 0.01021 0.00271 40 1PX 0.00813 0.02742 0.01143 0.04261 0.02262 41 1PY 0.13835 -0.00446 0.04331 0.11243 0.03215 42 1PZ -0.09208 0.14068 -0.01768 0.03596 0.05632 43 16 S 1S -0.03866 0.02536 -0.01507 -0.02898 0.00308 44 1PX 0.00576 -0.00597 -0.00160 -0.00369 0.00603 45 1PY -0.01867 0.01802 0.00510 0.02822 0.02241 46 1PZ 0.04656 -0.04268 0.01041 0.01570 -0.00798 47 1D 0 0.30918 -0.25566 0.05168 -0.05499 -0.08674 48 1D+1 -0.14539 0.47820 0.00046 0.31443 0.26485 49 1D-1 -0.30770 0.38625 -0.08923 -0.07755 0.16398 50 1D+2 -0.27654 0.28731 -0.09118 -0.07039 0.09315 51 1D-2 0.53176 0.15148 0.17826 0.56662 0.24642 52 17 O 1S 0.00430 -0.00021 0.00443 0.00761 0.00717 53 1PX -0.01887 -0.01005 -0.02233 -0.04349 -0.00659 54 1PY 0.10545 -0.00674 0.04211 0.13146 0.04481 55 1PZ -0.01964 0.01687 -0.00933 -0.01301 -0.00521 56 18 H 1S 0.15997 0.23568 -0.13466 -0.20299 -0.04200 57 19 H 1S -0.21247 -0.08718 -0.04829 0.24061 -0.10970 51 52 53 54 55 V V V V V Eigenvalues -- 0.21381 0.21588 0.21766 0.22625 0.22674 1 1 C 1S -0.03461 0.38048 0.03048 0.45601 -0.02440 2 1PX -0.30735 -0.03699 -0.03542 0.14625 -0.01334 3 1PY 0.23057 0.19419 0.08415 0.10334 -0.01837 4 1PZ 0.15214 0.04204 0.02827 -0.04260 0.00669 5 2 C 1S 0.06239 -0.06253 0.02543 -0.01774 -0.02422 6 1PX 0.16389 0.00009 0.05521 -0.13583 0.00140 7 1PY -0.14486 -0.13309 -0.03122 -0.14185 0.01672 8 1PZ -0.08006 -0.01164 -0.03574 0.03603 -0.00916 9 3 C 1S -0.10815 -0.10900 -0.00225 0.01718 -0.00282 10 1PX 0.00358 -0.15441 -0.01034 0.16349 -0.02775 11 1PY -0.17801 0.01888 -0.07761 -0.01486 0.02015 12 1PZ -0.02905 0.04326 -0.01892 -0.05293 0.00926 13 4 C 1S -0.13546 0.45938 -0.08552 -0.35162 0.04887 14 1PX -0.03551 0.11276 -0.02082 -0.12407 0.00638 15 1PY 0.33887 -0.01787 0.10359 -0.02692 -0.00657 16 1PZ 0.06849 -0.03353 0.02631 0.02946 -0.00249 17 5 H 1S 0.34281 -0.18805 0.01630 -0.45127 0.03097 18 6 C 1S 0.09595 0.02853 0.11804 -0.06431 -0.07325 19 1PX 0.03045 0.02354 -0.00391 -0.03515 0.08462 20 1PY 0.07900 0.03044 0.02632 -0.00494 -0.08470 21 1PZ -0.02951 -0.02252 0.07790 -0.00839 -0.00502 22 7 C 1S -0.08030 -0.04139 -0.03108 0.02710 -0.02228 23 1PX -0.02384 0.02630 -0.02281 0.01842 0.03127 24 1PY 0.11193 0.00248 -0.06179 0.04200 -0.01761 25 1PZ 0.02656 -0.01518 0.02523 0.02314 -0.00071 26 8 H 1S -0.10282 -0.36187 0.01229 0.35201 -0.03423 27 9 C 1S 0.07938 0.01669 -0.38073 0.01217 0.03170 28 1PX 0.00349 0.01329 0.08546 -0.01497 -0.00416 29 1PY -0.17619 -0.01336 0.32537 -0.03421 0.02185 30 1PZ 0.05613 -0.03455 -0.30245 0.04007 -0.00164 31 10 C 1S 0.08063 0.06502 0.05981 -0.00092 -0.01618 32 1PX -0.00592 -0.03673 -0.04722 0.01770 -0.02089 33 1PY -0.01571 0.01646 -0.15446 0.01444 0.03293 34 1PZ 0.01430 0.06951 0.14996 -0.04141 0.00529 35 11 H 1S -0.22071 -0.00455 0.67020 -0.05093 -0.00629 36 12 H 1S -0.06333 -0.11330 -0.14061 0.03164 -0.00680 37 13 H 1S -0.29425 -0.44130 -0.10097 -0.32558 0.02082 38 14 H 1S 0.39797 -0.36172 0.15327 0.23646 -0.03858 39 15 O 1S -0.00257 -0.00160 0.00067 -0.00236 -0.00476 40 1PX -0.01396 -0.00543 0.00171 -0.00909 -0.03451 41 1PY -0.02494 -0.00457 -0.00857 0.00895 -0.02205 42 1PZ -0.02367 -0.00523 -0.00200 -0.00085 -0.07224 43 16 S 1S 0.00492 0.00182 0.00041 0.00517 0.00451 44 1PX -0.00342 -0.00418 -0.00250 -0.00012 -0.01032 45 1PY -0.01464 -0.00717 0.00926 -0.01187 0.04192 46 1PZ -0.00189 -0.00003 -0.00543 -0.00171 0.02660 47 1D 0 0.06573 0.00276 0.09701 -0.09509 0.44892 48 1D+1 -0.13851 -0.03597 0.01023 -0.06856 -0.34321 49 1D-1 -0.00290 -0.04256 0.02318 0.10528 0.75583 50 1D+2 -0.01266 -0.01056 0.05550 -0.07993 -0.01134 51 1D-2 -0.14708 -0.04408 -0.02917 0.07254 0.20707 52 17 O 1S -0.00612 0.00103 0.00539 -0.00220 0.01537 53 1PX 0.00880 0.00706 0.00609 0.01494 0.00151 54 1PY -0.03499 -0.01294 0.01143 -0.01775 0.02829 55 1PZ 0.00585 0.00855 0.00661 0.00375 0.08547 56 18 H 1S 0.13272 0.03188 -0.02699 0.00285 0.00117 57 19 H 1S -0.09910 -0.01249 -0.10825 0.05139 0.11714 56 57 V V Eigenvalues -- 0.23115 0.26571 1 1 C 1S 0.08427 -0.00603 2 1PX 0.02076 -0.00094 3 1PY -0.00733 0.00414 4 1PZ -0.00583 -0.00042 5 2 C 1S -0.01594 0.00278 6 1PX -0.04901 0.01086 7 1PY -0.03957 0.00547 8 1PZ 0.00450 0.00212 9 3 C 1S 0.00339 0.00326 10 1PX 0.03658 -0.00150 11 1PY 0.00821 -0.00029 12 1PZ 0.00483 0.00220 13 4 C 1S -0.05096 0.00020 14 1PX -0.01829 0.00056 15 1PY -0.01140 -0.00035 16 1PZ -0.00083 -0.00054 17 5 H 1S -0.07550 0.00365 18 6 C 1S -0.08668 0.03904 19 1PX 0.04887 -0.03000 20 1PY 0.07820 -0.01711 21 1PZ 0.03738 -0.03106 22 7 C 1S 0.09126 0.02848 23 1PX -0.04064 -0.02286 24 1PY -0.02118 -0.00585 25 1PZ -0.09753 -0.03762 26 8 H 1S 0.05395 -0.00045 27 9 C 1S 0.04581 0.00350 28 1PX 0.00388 0.00344 29 1PY -0.04047 0.00245 30 1PZ 0.03651 -0.00120 31 10 C 1S 0.02556 -0.00626 32 1PX 0.00317 0.00272 33 1PY 0.03926 -0.00461 34 1PZ -0.03873 0.00706 35 11 H 1S -0.07203 0.00052 36 12 H 1S 0.00237 0.00073 37 13 H 1S -0.04275 0.00129 38 14 H 1S 0.02944 -0.00003 39 15 O 1S 0.00586 -0.13303 40 1PX 0.01903 -0.32368 41 1PY -0.04821 -0.02203 42 1PZ -0.01481 0.11320 43 16 S 1S -0.01994 0.06844 44 1PX 0.01015 -0.24336 45 1PY 0.10688 0.02065 46 1PZ 0.06447 0.05231 47 1D 0 0.66696 -0.24042 48 1D+1 0.31208 -0.46966 49 1D-1 -0.19762 -0.14702 50 1D+2 0.49912 0.63172 51 1D-2 -0.17592 0.28211 52 17 O 1S 0.01360 0.01770 53 1PX -0.14012 -0.06739 54 1PY 0.12186 0.08051 55 1PZ -0.02624 0.00583 56 18 H 1S -0.07246 -0.01469 57 19 H 1S 0.00355 -0.00764 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12112 2 1PX 0.03520 1.11303 3 1PY 0.05482 -0.05071 1.07409 4 1PZ -0.00893 -0.02692 0.02000 1.07629 5 2 C 1S 0.33574 -0.28944 -0.43929 0.05921 1.08867 6 1PX 0.27147 0.03182 -0.36714 0.31687 0.00444 7 1PY 0.41107 -0.36625 -0.35542 -0.02028 -0.01123 8 1PZ -0.05703 0.31980 -0.02292 0.82252 -0.00704 9 3 C 1S -0.01139 -0.00565 0.02808 0.00608 0.27775 10 1PX 0.00103 0.00201 -0.01833 -0.00408 -0.13625 11 1PY -0.01760 0.00477 0.03321 0.00489 0.43721 12 1PZ -0.00210 0.00260 0.01218 0.00505 0.11314 13 4 C 1S -0.01566 -0.01551 0.00612 0.00041 -0.01084 14 1PX -0.00599 -0.03301 0.00456 -0.04379 0.01305 15 1PY -0.01398 0.00196 -0.00314 0.03819 -0.02709 16 1PZ 0.00456 -0.08514 0.02331 -0.21212 -0.00121 17 5 H 1S 0.55446 0.74913 -0.02715 -0.30066 -0.00913 18 6 C 1S -0.01659 0.03466 -0.00259 -0.00169 0.24100 19 1PX -0.01391 0.02718 0.02229 -0.02577 0.44726 20 1PY -0.01656 -0.00220 -0.00134 -0.00408 -0.00796 21 1PZ 0.00106 -0.03272 -0.00161 -0.04578 -0.16447 22 7 C 1S 0.01735 -0.00969 -0.02272 0.00456 -0.01071 23 1PX 0.02681 -0.01344 -0.03583 0.01606 -0.02097 24 1PY 0.02393 -0.01318 -0.02730 0.00809 -0.01961 25 1PZ -0.00140 0.00185 0.00169 0.00148 -0.00450 26 8 H 1S 0.00115 0.00449 -0.00979 -0.00169 -0.01698 27 9 C 1S 0.00212 -0.00359 -0.00390 -0.00258 -0.01418 28 1PX 0.00947 -0.01769 -0.00848 -0.00858 -0.04682 29 1PY 0.00141 -0.00367 -0.00299 -0.00238 -0.01513 30 1PZ 0.00267 -0.00714 -0.00227 -0.00631 -0.01162 31 10 C 1S 0.01552 -0.02773 -0.00862 -0.03685 -0.00167 32 1PX -0.00372 -0.00456 0.01004 -0.03858 0.00532 33 1PY 0.01580 -0.03190 -0.00750 -0.05049 0.00118 34 1PZ -0.02149 0.03223 0.01529 0.03211 0.00997 35 11 H 1S 0.00396 -0.00526 -0.00270 -0.00608 0.00622 36 12 H 1S -0.00356 0.01104 0.00193 0.01513 0.02687 37 13 H 1S 0.55667 -0.28878 0.72435 0.21047 -0.00727 38 14 H 1S 0.00544 0.00648 0.00060 0.00075 0.05453 39 15 O 1S -0.00102 -0.00014 0.00233 -0.00635 0.01128 40 1PX -0.00702 -0.01048 0.01448 -0.05003 0.03128 41 1PY -0.00166 -0.00199 0.00423 -0.01047 0.01226 42 1PZ -0.00583 -0.01071 0.01030 -0.03831 -0.00103 43 16 S 1S 0.00601 0.00396 -0.01041 0.02714 -0.01125 44 1PX 0.00493 0.01075 -0.00614 0.02681 0.02915 45 1PY 0.00198 0.00258 -0.00589 0.01169 -0.00541 46 1PZ 0.01660 0.02593 -0.02909 0.10550 -0.00755 47 1D 0 0.00245 -0.00212 -0.00285 0.00399 -0.01340 48 1D+1 0.00463 0.00929 -0.00851 0.03161 -0.00638 49 1D-1 0.00021 0.00534 -0.00272 0.01401 -0.00213 50 1D+2 -0.00161 0.00280 0.00416 -0.00486 0.01813 51 1D-2 0.00066 0.00196 -0.00155 0.00321 0.00278 52 17 O 1S 0.00271 -0.00032 -0.00460 0.00559 -0.00709 53 1PX 0.00014 0.00617 -0.00280 0.01905 -0.01557 54 1PY -0.00225 0.00379 0.00003 0.00666 -0.01052 55 1PZ 0.00303 -0.00998 -0.00256 -0.01877 -0.01699 56 18 H 1S -0.00725 0.00330 0.01012 -0.00161 0.03831 57 19 H 1S -0.01013 -0.00176 0.01319 -0.01093 -0.00097 6 7 8 9 10 6 1PX 0.92468 7 1PY 0.00390 0.94868 8 1PZ 0.01581 -0.00066 0.94773 9 3 C 1S 0.14879 -0.43112 -0.11321 1.11193 10 1PX 0.04285 0.18408 0.08614 -0.03100 0.97880 11 1PY 0.23066 -0.54431 -0.19435 -0.00963 0.00667 12 1PZ 0.10233 -0.17661 0.17748 0.00464 0.00491 13 4 C 1S -0.00616 0.01073 0.00266 0.33624 0.45990 14 1PX 0.00095 -0.02142 -0.00228 -0.48898 -0.43574 15 1PY -0.00005 0.02825 0.00276 0.13369 0.13706 16 1PZ 0.00241 0.00306 0.01348 0.14887 0.39446 17 5 H 1S 0.01486 -0.01722 -0.00683 -0.01596 0.00505 18 6 C 1S -0.40814 0.01167 0.14914 -0.01537 0.00612 19 1PX -0.57684 0.02034 0.30476 -0.02558 0.00928 20 1PY 0.00212 0.08377 0.00059 0.01056 0.00844 21 1PZ 0.28117 -0.01465 0.06136 0.01688 -0.00855 22 7 C 1S -0.00737 0.01279 0.00163 0.23892 -0.31633 23 1PX -0.00221 0.03402 0.00858 0.33697 -0.31492 24 1PY -0.02471 0.02142 0.00841 0.32427 -0.37882 25 1PZ -0.00128 0.00289 0.00085 -0.04949 0.07562 26 8 H 1S -0.01039 0.02265 0.00674 -0.00489 -0.00608 27 9 C 1S 0.00680 0.00736 -0.00665 -0.01027 0.01051 28 1PX 0.06676 0.00146 -0.03542 -0.00802 0.00905 29 1PY 0.01982 0.00004 -0.00590 -0.00096 -0.00130 30 1PZ 0.03076 -0.00716 -0.00365 0.02251 -0.03102 31 10 C 1S -0.00038 -0.00063 0.00596 -0.01611 0.01014 32 1PX -0.00656 -0.01923 0.03039 -0.04310 0.05007 33 1PY 0.00215 -0.00171 0.01182 -0.00913 0.00510 34 1PZ -0.01959 0.00261 -0.00699 -0.00755 0.01682 35 11 H 1S -0.00452 -0.00406 0.00563 0.02799 -0.03334 36 12 H 1S -0.04011 0.00040 0.00369 0.00323 -0.00169 37 13 H 1S -0.02046 0.00252 0.01039 0.05340 -0.01879 38 14 H 1S 0.02798 -0.07024 -0.01968 -0.00946 -0.01554 39 15 O 1S -0.01787 -0.00168 -0.00540 -0.00326 0.00319 40 1PX -0.04316 -0.00161 0.00959 -0.00513 0.00622 41 1PY -0.01132 -0.00608 0.00567 0.00187 -0.00611 42 1PZ 0.00560 0.00165 0.02090 0.00778 -0.01163 43 16 S 1S 0.01545 0.00023 0.00677 0.00178 -0.00600 44 1PX -0.04943 -0.00946 -0.03274 -0.01724 0.01535 45 1PY -0.00176 0.01104 -0.00710 0.00104 0.01167 46 1PZ 0.01661 -0.00038 -0.01093 -0.01299 0.02064 47 1D 0 0.02204 0.00070 0.00056 0.00575 -0.00619 48 1D+1 0.00147 0.00096 -0.00589 0.00175 -0.00180 49 1D-1 0.00248 -0.00134 -0.00727 -0.00291 0.00253 50 1D+2 -0.03279 -0.00437 -0.00776 -0.01355 0.01418 51 1D-2 -0.01146 0.00342 -0.00501 0.00584 -0.00401 52 17 O 1S 0.00453 0.00565 0.00146 0.00531 -0.00008 53 1PX 0.02184 0.00115 0.00498 -0.06072 0.04771 54 1PY 0.00804 0.00080 -0.01026 -0.04810 0.03772 55 1PZ 0.01028 0.01209 0.01045 0.00498 0.00098 56 18 H 1S 0.01640 -0.04896 -0.01215 -0.01916 0.02809 57 19 H 1S 0.00402 0.00957 0.00806 0.03912 -0.01771 11 12 13 14 15 11 1PY 0.97446 12 1PZ -0.00730 0.98225 13 4 C 1S -0.11850 -0.14287 1.12098 14 1PX 0.13231 0.39136 0.06285 1.04351 15 1PY 0.11572 -0.18245 -0.01774 0.03461 1.14181 16 1PZ -0.17519 0.82396 -0.02063 0.00020 0.01224 17 5 H 1S -0.02442 -0.00512 0.00052 -0.00152 0.01047 18 6 C 1S -0.01784 -0.00280 0.01766 -0.02419 0.01122 19 1PX -0.04304 -0.00995 0.03321 -0.04410 0.01618 20 1PY 0.01571 -0.00347 -0.00209 0.00056 0.00019 21 1PZ 0.01887 -0.00191 -0.01208 0.01509 -0.00676 22 7 C 1S -0.29467 0.03097 -0.01894 0.02338 0.02537 23 1PX -0.39347 0.06480 -0.01094 0.02331 0.00206 24 1PY -0.27544 0.03094 0.00045 0.02681 0.00753 25 1PZ 0.04503 0.12656 0.00846 -0.00481 -0.00318 26 8 H 1S 0.01759 0.00500 0.55446 0.58759 0.55262 27 9 C 1S 0.01078 0.00393 0.01439 -0.02771 0.00822 28 1PX 0.00384 0.03846 0.00190 -0.01057 0.01068 29 1PY 0.00465 0.01713 -0.00130 0.00377 0.00044 30 1PZ -0.02851 -0.00014 -0.02534 0.04497 -0.01118 31 10 C 1S -0.00154 -0.00816 0.00390 -0.00737 0.00291 32 1PX 0.04701 -0.00538 0.00540 -0.02158 0.00642 33 1PY -0.00172 -0.01104 0.00253 -0.00504 0.00163 34 1PZ 0.02296 0.00590 -0.00063 -0.00446 0.00098 35 11 H 1S -0.02786 -0.00353 -0.00281 0.00737 -0.00116 36 12 H 1S 0.00034 0.00541 0.00369 -0.00587 0.00186 37 13 H 1S 0.07398 0.01700 0.00610 0.00303 0.00353 38 14 H 1S -0.01363 0.00060 0.55635 0.18955 -0.76438 39 15 O 1S 0.00621 -0.00349 0.00115 -0.00168 0.00004 40 1PX 0.01229 -0.00586 0.00245 -0.00400 0.00039 41 1PY -0.00249 -0.00522 -0.00291 -0.00174 0.00444 42 1PZ -0.00823 -0.00385 -0.00104 0.00220 0.00019 43 16 S 1S -0.00422 -0.00171 0.00241 0.00029 -0.00128 44 1PX 0.02426 -0.01138 0.00538 -0.00759 0.00029 45 1PY -0.00268 0.02055 0.00462 -0.00040 -0.00629 46 1PZ -0.00120 0.01851 0.00008 -0.00475 0.00196 47 1D 0 -0.00614 0.00339 -0.00131 0.00301 -0.00063 48 1D+1 -0.01014 0.00599 -0.00004 0.00032 0.00057 49 1D-1 0.00399 -0.00094 -0.00190 -0.00016 0.00162 50 1D+2 0.01394 -0.00385 0.00306 -0.00366 -0.00018 51 1D-2 -0.00792 0.00416 0.00077 -0.00017 -0.00022 52 17 O 1S -0.01560 0.01921 0.00614 -0.00212 -0.00357 53 1PX 0.05994 -0.02884 0.01763 0.00000 -0.01088 54 1PY 0.04727 -0.02124 0.00378 -0.00092 -0.00235 55 1PZ -0.01056 0.01008 0.01671 -0.00513 -0.00901 56 18 H 1S 0.01826 -0.00938 -0.00795 0.00643 -0.00859 57 19 H 1S 0.04997 0.00895 -0.00552 0.00675 -0.00400 16 17 18 19 20 16 1PZ 1.01451 17 5 H 1S 0.00110 0.83486 18 6 C 1S -0.00011 0.05291 1.13461 19 1PX 0.00485 0.07692 -0.05400 1.06555 20 1PY 0.00102 0.00725 0.03812 -0.01291 1.11634 21 1PZ -0.00216 -0.02708 -0.03802 0.04254 0.04855 22 7 C 1S -0.01475 0.00444 -0.03835 0.01138 0.02395 23 1PX 0.02159 0.00354 0.02293 -0.06308 -0.01850 24 1PY -0.01917 0.00588 -0.01805 0.00178 -0.00534 25 1PZ 0.00702 -0.00055 0.00212 -0.02747 0.01485 26 8 H 1S -0.05919 0.03231 0.00422 0.00579 -0.00169 27 9 C 1S -0.03541 -0.00136 -0.00168 -0.00340 0.01250 28 1PX -0.04752 -0.01436 0.01350 -0.04524 -0.02809 29 1PY 0.00017 -0.00303 -0.01250 -0.00016 0.02758 30 1PZ 0.04369 -0.00459 0.00525 -0.01624 0.00863 31 10 C 1S -0.00225 -0.00390 0.23478 -0.05370 -0.33834 32 1PX -0.03676 0.00300 0.04943 0.16650 -0.05239 33 1PY -0.00853 -0.00366 0.31954 -0.05318 -0.33099 34 1PZ -0.01541 0.00765 -0.30860 0.10943 0.37462 35 11 H 1S 0.00875 0.00046 0.04310 -0.00591 -0.05783 36 12 H 1S -0.00527 0.00612 -0.01821 0.00094 0.01858 37 13 H 1S -0.00220 0.00822 -0.01895 -0.02582 -0.00067 38 14 H 1S -0.18217 -0.00200 -0.00783 -0.01418 0.00258 39 15 O 1S 0.00105 0.00213 0.00737 0.00920 -0.00085 40 1PX -0.00208 0.00773 -0.05710 0.09322 0.04464 41 1PY -0.01925 0.00204 -0.02819 0.03016 -0.01622 42 1PZ -0.00133 0.00226 -0.11888 0.12145 0.05712 43 16 S 1S 0.01413 -0.00283 0.06588 -0.10458 -0.05644 44 1PX 0.00830 0.00292 0.17216 -0.12318 -0.09708 45 1PY 0.01937 -0.00007 0.07906 -0.09597 0.04514 46 1PZ -0.00939 -0.00793 0.32034 -0.40541 -0.18627 47 1D 0 0.00092 -0.00302 0.00392 -0.02653 -0.02030 48 1D+1 -0.00039 -0.00155 0.08646 -0.10128 -0.06172 49 1D-1 -0.00797 -0.00063 0.04093 -0.05551 0.00691 50 1D+2 0.00456 0.00370 0.03395 -0.00605 -0.03677 51 1D-2 0.00074 0.00139 0.03409 -0.03117 -0.00076 52 17 O 1S 0.02299 -0.00067 0.01390 -0.02787 0.00604 53 1PX 0.09066 -0.00410 0.00078 -0.01023 -0.01686 54 1PY 0.02105 -0.00184 -0.01912 0.02148 0.03459 55 1PZ 0.05816 -0.00089 -0.02875 0.03427 0.01955 56 18 H 1S 0.00728 -0.00274 0.01293 0.00073 -0.00330 57 19 H 1S -0.00193 0.00643 0.53737 -0.23554 0.73379 21 22 23 24 25 21 1PZ 1.10627 22 7 C 1S 0.01636 1.09976 23 1PX -0.03307 0.07294 0.84780 24 1PY 0.01880 -0.08129 0.00536 1.01796 25 1PZ -0.07049 0.02839 -0.08969 0.06517 0.87288 26 8 H 1S -0.00255 0.05510 0.06086 0.05157 -0.01276 27 9 C 1S -0.00142 0.23696 -0.18622 0.03250 0.42252 28 1PX -0.03640 0.16054 0.05175 0.01492 0.32599 29 1PY -0.02980 -0.02664 0.03787 0.07678 -0.06265 30 1PZ 0.00216 -0.42248 0.32037 -0.04202 -0.54907 31 10 C 1S 0.31995 0.00279 -0.00703 -0.00202 -0.00756 32 1PX 0.14637 -0.01994 0.01725 -0.01297 0.00585 33 1PY 0.41510 0.00089 -0.00750 0.00494 0.02735 34 1PZ -0.24198 -0.00158 0.01502 -0.02489 0.02543 35 11 H 1S 0.05771 -0.02254 0.01352 -0.00777 -0.01399 36 12 H 1S -0.02752 0.04402 -0.02582 0.00410 0.07637 37 13 H 1S 0.00790 -0.00706 -0.01064 -0.01044 -0.00020 38 14 H 1S 0.00634 -0.02042 -0.01916 -0.01934 0.00372 39 15 O 1S -0.01832 0.00097 0.00137 0.00105 0.00268 40 1PX 0.08468 -0.00614 0.00604 0.00784 0.00545 41 1PY 0.03668 -0.00999 0.05359 -0.03460 0.04188 42 1PZ 0.18058 -0.00184 -0.00306 -0.00284 -0.00176 43 16 S 1S -0.13614 0.04190 -0.06771 0.01535 -0.06428 44 1PX -0.29339 0.02356 -0.01464 0.00133 -0.01182 45 1PY -0.13603 -0.02525 -0.05647 0.05015 -0.01884 46 1PZ -0.47706 -0.02065 0.03345 -0.00935 0.02635 47 1D 0 0.02218 -0.00122 -0.00536 0.00401 -0.00785 48 1D+1 -0.14096 -0.00127 -0.00413 0.00347 -0.00263 49 1D-1 -0.06527 -0.01524 0.04431 -0.02362 0.03098 50 1D+2 -0.07179 0.00039 -0.00389 0.00401 -0.00598 51 1D-2 -0.06789 -0.00454 -0.01358 0.00845 -0.00580 52 17 O 1S -0.02824 0.07329 -0.20466 0.08879 -0.18062 53 1PX -0.01458 0.25751 -0.29275 0.20032 -0.40273 54 1PY 0.04046 -0.07454 0.15053 0.07035 0.11267 55 1PZ 0.04732 0.26835 -0.47732 0.19262 -0.26525 56 18 H 1S 0.00068 0.55335 0.20272 -0.74196 -0.23328 57 19 H 1S 0.26225 0.01365 -0.00262 0.00373 0.00196 26 27 28 29 30 26 8 H 1S 0.84058 27 9 C 1S -0.00623 1.12565 28 1PX -0.00204 0.00468 1.05460 29 1PY -0.00010 -0.06764 0.00944 1.05708 30 1PZ 0.01273 0.02246 0.01573 -0.03818 1.03195 31 10 C 1S -0.00131 0.31989 -0.13715 0.46590 0.14841 32 1PX -0.01149 0.14478 0.75455 0.29680 0.34714 33 1PY -0.00136 -0.46507 0.31307 -0.47311 -0.16633 34 1PZ -0.00393 -0.14040 0.34973 -0.12603 0.19214 35 11 H 1S 0.00690 0.58224 -0.07606 -0.65438 0.42787 36 12 H 1S -0.00026 -0.01674 0.00319 -0.02112 -0.00604 37 13 H 1S -0.00226 -0.00068 0.00490 0.00069 0.00236 38 14 H 1S 0.00412 0.00345 0.00285 0.00110 -0.00528 39 15 O 1S -0.00106 0.00253 0.00658 0.00044 -0.00404 40 1PX -0.00207 0.01215 0.00821 -0.00086 -0.02324 41 1PY 0.00254 -0.00655 -0.02973 -0.00007 0.00085 42 1PZ 0.00253 0.00283 -0.04731 -0.00381 -0.02081 43 16 S 1S 0.00043 -0.00637 -0.01099 -0.00019 0.00806 44 1PX -0.00483 -0.00100 0.04755 0.00442 0.01055 45 1PY -0.00337 0.01608 0.06064 -0.00176 -0.00309 46 1PZ -0.00239 -0.01660 0.11684 0.01628 0.07281 47 1D 0 0.00138 0.00390 -0.01268 -0.00331 -0.00993 48 1D+1 0.00125 -0.00825 0.02027 0.00140 0.01921 49 1D-1 0.00007 0.00082 0.01746 0.00118 0.00212 50 1D+2 -0.00309 0.00551 0.02281 -0.00293 -0.00656 51 1D-2 0.00088 0.00479 0.01840 0.00123 -0.00157 52 17 O 1S -0.00054 0.01267 0.04687 -0.00332 -0.00377 53 1PX -0.01569 0.02748 0.02912 -0.01252 -0.01907 54 1PY -0.00930 0.00625 0.01437 -0.00161 -0.00775 55 1PZ -0.00454 -0.05745 -0.04309 0.00310 0.07242 56 18 H 1S 0.00116 -0.01740 -0.01004 0.00144 0.02430 57 19 H 1S -0.00231 0.03712 -0.01982 0.04220 0.00990 31 32 33 34 35 31 10 C 1S 1.11026 32 1PX -0.02780 0.97529 33 1PY 0.01688 -0.01571 0.95437 34 1PZ 0.07450 -0.03643 0.03584 1.02212 35 11 H 1S -0.01570 -0.01233 0.00411 0.00821 0.83068 36 12 H 1S 0.58247 -0.33534 0.18440 0.68886 -0.00792 37 13 H 1S 0.00199 0.00111 0.00171 -0.00291 -0.00004 38 14 H 1S -0.00127 0.00396 -0.00086 0.00285 -0.00256 39 15 O 1S -0.00356 -0.00064 -0.00305 0.00325 -0.00159 40 1PX -0.01870 -0.00657 -0.01599 0.01512 -0.00656 41 1PY 0.01253 -0.01406 0.00205 -0.02209 -0.00261 42 1PZ -0.00513 0.01527 0.00421 0.00535 -0.00051 43 16 S 1S 0.01207 0.03709 0.02104 0.00191 0.01057 44 1PX -0.00137 0.00217 -0.00768 0.00987 0.00022 45 1PY -0.01702 0.03243 0.00401 0.04732 -0.00291 46 1PZ 0.00508 -0.04681 -0.01710 -0.01914 0.00623 47 1D 0 0.01400 -0.00431 0.01847 -0.02713 0.00313 48 1D+1 0.00299 -0.00736 0.00157 -0.00969 0.00354 49 1D-1 -0.00821 -0.01672 -0.01237 0.00565 -0.00440 50 1D+2 -0.00215 -0.00807 -0.00272 0.00109 -0.00130 51 1D-2 -0.00756 -0.00030 -0.00735 0.01260 -0.00152 52 17 O 1S -0.00795 0.01773 0.00251 0.01867 0.00889 53 1PX 0.00154 0.04369 0.02077 0.01608 0.02126 54 1PY -0.01528 -0.02109 -0.01062 0.00676 -0.00382 55 1PZ -0.02624 0.10086 0.00983 0.06727 0.03412 56 18 H 1S 0.03433 0.01719 -0.04373 -0.01066 -0.00866 57 19 H 1S -0.00086 0.00289 0.00792 -0.00017 -0.00843 36 37 38 39 40 36 12 H 1S 0.84560 37 13 H 1S -0.00191 0.83819 38 14 H 1S 0.00012 0.00707 0.84100 39 15 O 1S 0.00321 -0.00019 0.00043 1.88293 40 1PX 0.00268 -0.00251 0.00099 -0.25762 1.34873 41 1PY -0.00935 0.00003 -0.00134 -0.02463 0.00682 42 1PZ -0.00932 -0.00196 -0.00091 0.08456 0.09452 43 16 S 1S 0.00528 0.00126 -0.00035 0.07839 0.24663 44 1PX 0.01996 0.00215 0.00144 -0.33430 -0.58877 45 1PY 0.01526 -0.00070 0.00165 -0.04582 -0.22827 46 1PZ 0.02841 0.00388 -0.00037 0.11965 0.45490 47 1D 0 -0.00714 0.00088 -0.00026 -0.02997 -0.04705 48 1D+1 0.00338 0.00048 -0.00113 -0.03814 -0.21666 49 1D-1 0.00541 0.00050 -0.00001 0.00081 -0.01811 50 1D+2 0.00732 -0.00016 0.00082 0.05861 0.16889 51 1D-2 0.00715 -0.00092 -0.00067 0.00480 0.02863 52 17 O 1S 0.00781 -0.00093 0.00037 0.01486 0.00127 53 1PX 0.00543 0.00164 0.00688 0.04303 0.12874 54 1PY 0.00478 0.00094 0.00416 0.04933 0.00018 55 1PZ -0.00205 -0.00243 0.00198 -0.02168 -0.10882 56 18 H 1S -0.01312 0.00905 0.01854 0.00255 -0.01168 57 19 H 1S -0.01281 0.01690 0.00868 -0.00087 0.00467 41 42 43 44 45 41 1PY 1.68108 42 1PZ -0.00839 1.74684 43 16 S 1S -0.03843 0.00290 1.85311 44 1PX -0.14267 0.36800 0.08577 0.73961 45 1PY 0.51690 0.09896 0.18231 0.03194 0.81747 46 1PZ 0.07028 0.24452 -0.26181 0.01105 -0.09840 47 1D 0 -0.08543 0.19224 0.06089 0.06626 0.09014 48 1D+1 -0.07013 -0.24173 -0.00414 0.09329 0.03932 49 1D-1 0.10299 -0.06674 -0.04316 0.02263 0.00097 50 1D+2 0.05228 -0.21104 -0.07247 -0.12948 -0.00100 51 1D-2 -0.35379 -0.03333 0.04083 -0.02363 0.01494 52 17 O 1S 0.11265 -0.00484 0.00552 0.08493 -0.23658 53 1PX -0.09548 -0.03767 -0.12737 0.08533 0.31880 54 1PY 0.20473 -0.04532 0.11282 0.33329 -0.55687 55 1PZ 0.11269 -0.04118 0.03577 0.02456 -0.22720 56 18 H 1S 0.04088 -0.00350 0.01466 0.03262 -0.09502 57 19 H 1S -0.02356 0.00180 0.00057 -0.01919 0.03758 46 47 48 49 50 46 1PZ 1.03847 47 1D 0 -0.02266 0.04851 48 1D+1 0.00497 -0.00623 0.09437 49 1D-1 0.05927 -0.01834 0.01233 0.02513 50 1D+2 0.10648 -0.03716 -0.00072 0.01752 0.08313 51 1D-2 0.01168 0.03481 0.02978 -0.02592 0.00201 52 17 O 1S -0.01427 -0.02494 -0.01220 0.04146 -0.01039 53 1PX -0.00887 0.01710 -0.04876 -0.01673 0.16498 54 1PY -0.01739 -0.13521 -0.07724 0.08393 0.03410 55 1PZ 0.22052 -0.06344 0.06413 -0.05628 -0.07256 56 18 H 1S 0.01074 -0.01225 -0.00458 0.01637 -0.00186 57 19 H 1S -0.00496 -0.00221 -0.01374 0.01844 -0.02474 51 52 53 54 55 51 1D-2 0.11278 52 17 O 1S -0.04546 1.87969 53 1PX 0.03179 -0.07559 1.57575 54 1PY -0.24812 -0.09890 0.22342 1.55188 55 1PZ -0.08340 -0.18752 -0.21630 -0.03568 1.56537 56 18 H 1S -0.02627 -0.01119 -0.00084 0.00448 -0.01699 57 19 H 1S 0.00207 0.01095 -0.00974 0.04197 0.01843 56 57 56 18 H 1S 0.85070 57 19 H 1S 0.00801 0.81850 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12112 2 1PX 0.00000 1.11303 3 1PY 0.00000 0.00000 1.07409 4 1PZ 0.00000 0.00000 0.00000 1.07629 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08867 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.92468 7 1PY 0.00000 0.94868 8 1PZ 0.00000 0.00000 0.94773 9 3 C 1S 0.00000 0.00000 0.00000 1.11193 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97880 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97446 12 1PZ 0.00000 0.98225 13 4 C 1S 0.00000 0.00000 1.12098 14 1PX 0.00000 0.00000 0.00000 1.04351 15 1PY 0.00000 0.00000 0.00000 0.00000 1.14181 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01451 17 5 H 1S 0.00000 0.83486 18 6 C 1S 0.00000 0.00000 1.13461 19 1PX 0.00000 0.00000 0.00000 1.06555 20 1PY 0.00000 0.00000 0.00000 0.00000 1.11634 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.10627 22 7 C 1S 0.00000 1.09976 23 1PX 0.00000 0.00000 0.84780 24 1PY 0.00000 0.00000 0.00000 1.01796 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.87288 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84058 27 9 C 1S 0.00000 1.12565 28 1PX 0.00000 0.00000 1.05460 29 1PY 0.00000 0.00000 0.00000 1.05708 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.03195 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 C 1S 1.11026 32 1PX 0.00000 0.97529 33 1PY 0.00000 0.00000 0.95437 34 1PZ 0.00000 0.00000 0.00000 1.02212 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.83068 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84560 37 13 H 1S 0.00000 0.83819 38 14 H 1S 0.00000 0.00000 0.84100 39 15 O 1S 0.00000 0.00000 0.00000 1.88293 40 1PX 0.00000 0.00000 0.00000 0.00000 1.34873 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.68108 42 1PZ 0.00000 1.74684 43 16 S 1S 0.00000 0.00000 1.85311 44 1PX 0.00000 0.00000 0.00000 0.73961 45 1PY 0.00000 0.00000 0.00000 0.00000 0.81747 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.03847 47 1D 0 0.00000 0.04851 48 1D+1 0.00000 0.00000 0.09437 49 1D-1 0.00000 0.00000 0.00000 0.02513 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.08313 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.11278 52 17 O 1S 0.00000 1.87969 53 1PX 0.00000 0.00000 1.57575 54 1PY 0.00000 0.00000 0.00000 1.55188 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.56537 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85070 57 19 H 1S 0.00000 0.81850 Gross orbital populations: 1 1 1 C 1S 1.12112 2 1PX 1.11303 3 1PY 1.07409 4 1PZ 1.07629 5 2 C 1S 1.08867 6 1PX 0.92468 7 1PY 0.94868 8 1PZ 0.94773 9 3 C 1S 1.11193 10 1PX 0.97880 11 1PY 0.97446 12 1PZ 0.98225 13 4 C 1S 1.12098 14 1PX 1.04351 15 1PY 1.14181 16 1PZ 1.01451 17 5 H 1S 0.83486 18 6 C 1S 1.13461 19 1PX 1.06555 20 1PY 1.11634 21 1PZ 1.10627 22 7 C 1S 1.09976 23 1PX 0.84780 24 1PY 1.01796 25 1PZ 0.87288 26 8 H 1S 0.84058 27 9 C 1S 1.12565 28 1PX 1.05460 29 1PY 1.05708 30 1PZ 1.03195 31 10 C 1S 1.11026 32 1PX 0.97529 33 1PY 0.95437 34 1PZ 1.02212 35 11 H 1S 0.83068 36 12 H 1S 0.84560 37 13 H 1S 0.83819 38 14 H 1S 0.84100 39 15 O 1S 1.88293 40 1PX 1.34873 41 1PY 1.68108 42 1PZ 1.74684 43 16 S 1S 1.85311 44 1PX 0.73961 45 1PY 0.81747 46 1PZ 1.03847 47 1D 0 0.04851 48 1D+1 0.09437 49 1D-1 0.02513 50 1D+2 0.08313 51 1D-2 0.11278 52 17 O 1S 1.87969 53 1PX 1.57575 54 1PY 1.55188 55 1PZ 1.56537 56 18 H 1S 0.85070 57 19 H 1S 0.81850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384529 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.909758 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047444 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.320815 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.834863 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.422778 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.838395 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840578 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.269281 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.062044 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.830679 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845595 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838195 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841004 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.659570 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.812571 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572702 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850703 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.818495 Mulliken charges: 1 1 C -0.384529 2 C 0.090242 3 C -0.047444 4 C -0.320815 5 H 0.165137 6 C -0.422778 7 C 0.161605 8 H 0.159422 9 C -0.269281 10 C -0.062044 11 H 0.169321 12 H 0.154405 13 H 0.161805 14 H 0.158996 15 O -0.659570 16 S 1.187429 17 O -0.572702 18 H 0.149297 19 H 0.181505 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057587 2 C 0.090242 3 C -0.047444 4 C -0.002397 6 C -0.241274 7 C 0.310903 9 C -0.099961 10 C 0.092361 15 O -0.659570 16 S 1.187429 17 O -0.572702 APT charges: 1 1 C -0.514710 2 C 0.227576 3 C -0.057813 4 C -0.411204 5 H 0.186279 6 C -0.587283 7 C 0.368084 8 H 0.174689 9 C -0.387666 10 C 0.005138 11 H 0.204258 12 H 0.172492 13 H 0.210538 14 H 0.206533 15 O -0.775157 16 S 1.476282 17 O -0.777520 18 H 0.105468 19 H 0.174030 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.117893 2 C 0.227576 3 C -0.057813 4 C -0.029982 6 C -0.413253 7 C 0.473553 9 C -0.183408 10 C 0.177630 15 O -0.775157 16 S 1.476282 17 O -0.777520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6565 Y= 1.1146 Z= 0.5423 Tot= 3.8608 N-N= 3.512246687270D+02 E-N=-6.304193960033D+02 KE=-3.450270525914D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174834 -0.999040 2 O -1.113955 -0.984311 3 O -1.041012 -0.953628 4 O -1.010479 -0.991904 5 O -0.992842 -0.953011 6 O -0.904350 -0.877170 7 O -0.867337 -0.847392 8 O -0.801765 -0.733985 9 O -0.784285 -0.744195 10 O -0.712867 -0.711314 11 O -0.646214 -0.615996 12 O -0.640476 -0.560213 13 O -0.612982 -0.600399 14 O -0.600744 -0.537659 15 O -0.560666 -0.515121 16 O -0.549652 -0.451257 17 O -0.531209 -0.498873 18 O -0.525231 -0.499945 19 O -0.509948 -0.482496 20 O -0.484391 -0.402278 21 O -0.477747 -0.417333 22 O -0.474128 -0.393910 23 O -0.455968 -0.424277 24 O -0.436570 -0.417055 25 O -0.410826 -0.334253 26 O -0.400246 -0.294413 27 O -0.386289 -0.372198 28 O -0.366342 -0.359589 29 O -0.324351 -0.278139 30 V -0.011774 -0.278016 31 V -0.002852 -0.160271 32 V 0.013840 -0.209444 33 V 0.030723 -0.194089 34 V 0.046136 -0.141504 35 V 0.055574 -0.241817 36 V 0.111776 -0.210038 37 V 0.114556 -0.160608 38 V 0.126661 -0.216713 39 V 0.130974 -0.218852 40 V 0.135333 -0.214705 41 V 0.146379 -0.230419 42 V 0.184450 -0.243461 43 V 0.188379 -0.243503 44 V 0.194553 -0.178987 45 V 0.198099 -0.200296 46 V 0.202592 -0.147012 47 V 0.204943 -0.166153 48 V 0.205801 -0.227515 49 V 0.208962 -0.166467 50 V 0.211239 -0.219478 51 V 0.213810 -0.220706 52 V 0.215882 -0.261284 53 V 0.217663 -0.247177 54 V 0.226249 -0.246367 55 V 0.226743 -0.129342 56 V 0.231155 -0.117607 57 V 0.265710 -0.035423 Total kinetic energy from orbitals=-3.450270525914D+01 Exact polarizability: 118.138 -7.057 107.592 -5.890 8.031 57.172 Approx polarizability: 88.057 -8.799 85.169 -7.796 8.358 44.210 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 --- -0.3271 -0.1195 -0.0824 1.1733 2.2839 2.4360 Low frequencies --- 61.5625 114.8204 173.1458 Diagonal vibrational polarizability: 21.1022458 26.0015989 22.2773667 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 -- 61.5625 114.8204 173.1458 Red. masses -- 3.9447 6.6747 5.4223 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3071 3.4130 5.4885 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.26 0.22 -0.05 0.19 0.06 0.01 0.18 2 6 0.01 0.01 0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 3 6 -0.03 0.02 -0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 4 6 -0.10 0.06 -0.30 0.02 -0.08 0.06 0.10 0.02 0.21 5 1 0.13 -0.02 0.36 0.28 -0.13 0.36 0.11 0.03 0.30 6 6 -0.02 0.02 -0.03 0.02 0.11 -0.15 -0.02 -0.03 -0.12 7 6 0.01 -0.01 0.09 -0.03 0.06 -0.05 0.03 0.00 -0.10 8 1 -0.13 0.08 -0.45 0.06 -0.12 0.08 0.12 0.03 0.37 9 6 0.02 0.06 0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 10 6 -0.03 0.07 0.02 -0.03 0.16 -0.10 0.13 -0.01 -0.06 11 1 0.04 0.09 0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 12 1 -0.04 0.11 0.00 -0.03 0.21 -0.12 0.20 0.01 -0.03 13 1 0.11 -0.03 0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 14 1 -0.13 0.07 -0.38 -0.03 -0.10 0.09 0.17 0.02 0.30 15 8 0.00 0.02 -0.10 0.01 -0.31 0.26 -0.10 0.25 0.05 16 16 0.03 -0.05 -0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 17 8 -0.02 -0.10 0.09 0.06 0.10 -0.13 -0.15 -0.12 0.05 18 1 0.03 -0.02 0.16 -0.07 0.03 0.00 0.06 0.01 -0.12 19 1 -0.06 0.03 -0.10 0.04 0.14 -0.22 -0.06 -0.03 -0.14 4 5 6 A A A Frequencies -- 217.1553 288.5498 300.4115 Red. masses -- 6.8286 8.0415 3.0539 Frc consts -- 0.1897 0.3945 0.1624 IR Inten -- 19.7794 10.6948 2.0112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.05 0.12 -0.19 -0.07 0.19 -0.11 -0.08 2 6 0.01 -0.01 0.04 0.02 -0.11 0.03 0.00 0.02 0.01 3 6 0.04 0.00 0.07 0.18 -0.08 0.10 -0.04 0.01 -0.02 4 6 0.03 0.10 -0.08 0.16 0.06 -0.11 0.04 0.25 0.04 5 1 -0.06 0.07 -0.04 0.15 -0.35 0.01 0.16 -0.34 -0.16 6 6 0.00 -0.02 -0.06 -0.03 -0.04 -0.03 0.03 0.03 0.04 7 6 0.07 -0.04 0.06 0.14 0.01 0.09 -0.01 -0.01 -0.03 8 1 -0.04 0.17 -0.15 0.06 0.16 -0.22 -0.09 0.42 0.16 9 6 -0.18 -0.04 -0.05 0.07 0.00 0.06 -0.08 -0.02 -0.05 10 6 -0.23 -0.03 -0.11 -0.08 -0.02 -0.02 -0.06 -0.02 -0.03 11 1 -0.36 -0.04 -0.10 0.13 0.01 0.10 -0.20 -0.04 -0.10 12 1 -0.47 -0.04 -0.23 -0.22 -0.03 -0.08 -0.15 -0.06 -0.07 13 1 -0.13 0.03 -0.12 0.20 -0.11 -0.26 0.41 -0.03 -0.10 14 1 0.09 0.13 -0.13 0.24 0.10 -0.16 0.27 0.33 -0.01 15 8 0.11 0.30 0.34 -0.29 0.11 -0.15 0.01 -0.05 -0.02 16 16 0.03 -0.13 -0.05 -0.20 -0.03 0.06 0.02 0.01 0.03 17 8 0.13 -0.05 -0.05 0.23 0.23 0.03 -0.12 -0.09 0.07 18 1 0.13 -0.03 0.10 0.01 0.00 0.02 0.04 0.00 -0.03 19 1 -0.05 -0.02 -0.10 0.08 -0.01 -0.03 0.05 0.03 0.06 7 8 9 A A A Frequencies -- 349.0394 362.3031 394.3677 Red. masses -- 3.9297 4.6302 2.7057 Frc consts -- 0.2821 0.3581 0.2479 IR Inten -- 8.4906 12.1435 5.3179 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.02 0.11 0.16 -0.02 0.12 -0.03 -0.07 2 6 -0.07 0.00 0.03 0.11 0.16 0.03 -0.06 0.11 0.10 3 6 -0.11 -0.02 0.05 0.02 0.13 0.01 -0.06 0.12 0.06 4 6 -0.09 0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 0.02 5 1 0.04 -0.22 -0.03 0.08 0.15 -0.10 0.11 -0.33 -0.13 6 6 -0.04 0.00 0.05 0.11 0.04 0.08 -0.08 0.01 0.04 7 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 8 1 -0.18 0.23 0.05 0.12 -0.32 -0.04 0.03 -0.26 0.04 9 6 -0.06 0.02 0.02 -0.17 -0.02 -0.13 0.16 -0.03 0.03 10 6 0.23 0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 -0.02 11 1 -0.05 0.02 0.03 -0.51 -0.10 -0.30 0.42 -0.02 0.08 12 1 0.63 0.12 0.34 0.04 -0.04 0.01 -0.18 -0.16 -0.06 13 1 0.16 -0.03 -0.05 0.13 0.17 -0.01 0.37 0.09 -0.20 14 1 0.03 0.17 -0.01 -0.29 -0.20 0.01 -0.37 -0.13 -0.05 15 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 16 16 0.01 -0.09 -0.03 -0.02 -0.14 0.11 0.00 -0.02 -0.05 17 8 0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 18 1 -0.09 -0.05 0.06 0.21 0.10 0.00 0.09 0.08 -0.08 19 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 10 11 12 A A A Frequencies -- 445.7243 470.3598 529.7366 Red. masses -- 3.3164 3.8530 3.1607 Frc consts -- 0.3882 0.5022 0.5226 IR Inten -- 15.1856 4.3056 20.8938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 0.01 -0.02 -0.01 2 6 0.14 -0.01 0.21 0.01 -0.11 0.17 0.03 -0.02 0.05 3 6 0.08 -0.03 0.21 0.05 -0.04 -0.05 0.07 0.04 -0.13 4 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 0.10 -0.02 -0.01 5 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 -0.21 0.04 -0.58 6 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 0.05 -0.09 0.12 7 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 0.14 0.04 8 1 0.06 0.01 0.21 0.18 -0.08 0.47 0.15 -0.06 0.02 9 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 -0.05 0.02 0.05 10 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 -0.03 -0.01 0.18 11 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 -0.16 -0.07 -0.12 12 1 0.28 0.06 0.05 -0.21 0.01 0.03 -0.05 -0.03 0.17 13 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 0.23 -0.08 0.51 14 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 0.09 -0.04 0.06 15 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 16 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 -0.05 -0.03 -0.14 17 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 -0.06 0.05 0.03 18 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 -0.05 0.12 0.04 19 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 0.01 -0.08 0.05 13 14 15 A A A Frequencies -- 559.9814 609.5945 615.3966 Red. masses -- 2.6954 2.2218 1.5997 Frc consts -- 0.4980 0.4865 0.3569 IR Inten -- 8.0601 10.6908 7.3048 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.11 -0.01 -0.05 -0.04 0.01 0.02 0.01 0.00 2 6 0.16 0.02 0.03 -0.05 -0.02 0.03 -0.01 0.02 -0.10 3 6 -0.10 -0.06 0.01 -0.04 -0.02 0.01 -0.03 0.02 -0.10 4 6 -0.08 0.05 0.03 -0.04 -0.01 0.01 0.00 0.01 0.01 5 1 -0.10 0.37 -0.36 -0.23 0.00 -0.44 0.17 -0.03 0.39 6 6 0.15 -0.02 -0.01 -0.03 0.12 -0.01 0.01 -0.06 -0.01 7 6 -0.11 -0.07 0.03 0.07 -0.09 0.00 -0.03 0.04 0.03 8 1 -0.18 0.19 0.17 0.05 -0.07 0.39 0.15 -0.08 0.60 9 6 0.07 -0.03 0.10 0.00 -0.02 -0.07 -0.03 -0.03 0.06 10 6 -0.06 -0.02 -0.07 0.09 0.03 -0.12 -0.02 -0.02 0.04 11 1 0.32 0.04 0.26 -0.22 0.02 -0.06 -0.06 -0.05 0.01 12 1 -0.27 0.02 -0.17 0.12 -0.02 -0.08 -0.09 0.02 0.00 13 1 0.00 0.01 0.34 0.14 -0.09 0.45 -0.11 0.05 -0.29 14 1 0.08 0.13 -0.07 -0.15 0.06 -0.38 -0.11 0.10 -0.48 15 8 -0.03 0.00 -0.03 0.02 0.00 0.00 0.02 0.00 -0.01 16 16 -0.01 -0.04 0.01 0.01 -0.03 -0.01 0.02 -0.04 0.00 17 8 0.00 0.06 -0.08 0.03 0.10 0.14 0.00 0.09 0.03 18 1 -0.19 -0.08 0.00 0.00 -0.07 -0.11 -0.07 0.03 0.02 19 1 0.17 -0.01 -0.02 -0.05 0.10 -0.01 0.02 -0.06 0.00 16 17 18 A A A Frequencies -- 629.4772 699.4923 752.8038 Red. masses -- 2.6787 3.4261 4.6452 Frc consts -- 0.6254 0.9877 1.5510 IR Inten -- 58.3240 41.8801 4.2462 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.03 2 6 0.00 0.02 -0.04 0.01 -0.02 0.02 0.12 -0.04 0.34 3 6 0.01 0.03 -0.01 -0.09 -0.03 -0.11 -0.11 0.07 -0.35 4 6 0.01 0.00 0.00 -0.05 -0.01 0.02 -0.02 0.00 0.03 5 1 -0.10 0.02 -0.32 0.12 0.04 0.38 -0.03 -0.07 -0.06 6 6 -0.04 -0.06 -0.08 0.13 0.15 0.23 -0.06 -0.07 -0.15 7 6 0.03 -0.02 0.04 0.08 -0.11 0.03 0.02 -0.03 0.02 8 1 0.17 -0.13 0.46 -0.08 0.04 0.14 -0.02 0.00 0.01 9 6 -0.04 -0.03 0.06 0.06 0.02 -0.02 -0.05 -0.03 0.02 10 6 0.00 -0.02 0.02 0.04 0.02 0.01 0.00 0.01 -0.05 11 1 -0.02 -0.02 0.07 -0.27 0.02 -0.08 -0.09 0.00 0.06 12 1 0.11 0.09 0.04 -0.31 -0.21 -0.08 0.31 0.19 0.05 13 1 0.19 -0.02 0.32 -0.24 0.02 -0.33 -0.10 0.07 -0.41 14 1 -0.17 0.06 -0.47 0.03 0.01 0.05 0.09 -0.07 0.45 15 8 -0.05 0.01 0.02 -0.04 -0.01 0.02 -0.01 0.00 0.00 16 16 -0.04 0.12 0.02 -0.08 0.04 -0.10 0.01 0.02 0.03 17 8 0.12 -0.19 -0.08 0.09 -0.09 0.00 0.08 0.03 0.07 18 1 0.20 -0.04 0.24 0.10 -0.14 0.12 0.05 -0.05 0.11 19 1 -0.02 -0.06 -0.02 0.25 0.12 0.34 -0.19 -0.05 -0.26 19 20 21 A A A Frequencies -- 819.6613 841.0900 860.3105 Red. masses -- 2.2656 3.9882 1.9104 Frc consts -- 0.8968 1.6623 0.8331 IR Inten -- 11.3598 4.8837 7.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 2 6 -0.02 0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 3 6 0.07 -0.04 -0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 4 6 0.13 -0.04 -0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 5 1 0.04 -0.05 0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 6 6 -0.06 0.13 0.10 0.04 0.13 0.01 0.09 0.03 0.02 7 6 -0.08 -0.08 0.02 -0.08 0.13 0.11 0.01 0.13 0.01 8 1 0.13 -0.03 0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 9 6 -0.11 -0.07 0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 10 6 -0.06 -0.03 -0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 11 1 0.51 0.09 0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 12 1 0.48 -0.01 0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 13 1 0.16 0.15 -0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 14 1 0.21 -0.01 -0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 15 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 16 16 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 17 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 18 1 -0.14 -0.10 0.04 -0.03 0.15 0.08 0.22 0.17 0.02 19 1 -0.07 0.07 0.23 0.04 0.11 0.09 0.34 0.06 0.12 22 23 24 A A A Frequencies -- 930.0965 947.7725 965.3836 Red. masses -- 1.7857 1.5815 1.5877 Frc consts -- 0.9102 0.8370 0.8718 IR Inten -- 7.6524 4.3817 1.9397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 2 6 -0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 3 6 0.02 0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 4 6 0.04 0.13 0.01 0.03 0.06 0.00 -0.01 0.01 0.01 5 1 -0.03 -0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 6 6 0.07 -0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 7 6 0.00 -0.17 -0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 8 1 0.42 -0.40 -0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 9 6 -0.04 0.03 -0.02 0.05 -0.01 0.04 0.12 0.03 0.05 10 6 0.01 0.04 0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 11 1 0.10 0.16 0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 12 1 -0.16 0.06 -0.06 0.14 -0.09 0.12 0.64 0.18 0.26 13 1 0.13 0.07 -0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 14 1 -0.54 -0.12 0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 15 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 16 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 17 8 -0.02 0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 18 1 -0.13 -0.16 -0.07 -0.08 -0.06 -0.02 -0.03 -0.02 -0.01 19 1 0.13 -0.03 -0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 25 26 27 A A A Frequencies -- 1027.1965 1030.3273 1041.7860 Red. masses -- 3.5256 1.3595 1.3570 Frc consts -- 2.1918 0.8503 0.8677 IR Inten -- 105.3324 34.9619 108.5872 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 0.06 -0.02 0.15 0.02 0.00 0.04 2 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 -0.01 3 6 -0.01 0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 4 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 0.04 -0.02 0.15 5 1 -0.01 0.10 -0.05 -0.24 0.09 -0.61 -0.07 0.03 -0.19 6 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 7 6 0.29 -0.11 0.15 -0.01 0.00 0.00 -0.02 0.01 0.01 8 1 -0.20 0.16 0.04 0.06 -0.04 0.20 -0.15 0.10 -0.63 9 6 -0.07 0.00 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 10 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 11 1 0.13 0.27 0.45 -0.01 0.00 -0.01 0.00 -0.01 -0.04 12 1 0.09 0.07 0.03 -0.02 0.00 -0.01 -0.01 -0.04 -0.01 13 1 -0.14 -0.06 -0.06 -0.24 0.08 -0.60 -0.07 0.03 -0.20 14 1 0.18 0.06 -0.15 0.05 -0.04 0.20 -0.19 0.10 -0.62 15 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.52 0.07 -0.03 -0.02 0.00 0.00 -0.06 -0.03 0.11 19 1 -0.17 -0.07 -0.10 0.06 -0.02 0.10 0.03 -0.02 0.08 28 29 30 A A A Frequencies -- 1069.5350 1076.6933 1086.2317 Red. masses -- 1.7443 4.2954 1.6027 Frc consts -- 1.1756 2.9339 1.1141 IR Inten -- 36.3600 180.7720 53.3175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.04 -0.01 -0.04 -0.02 0.01 0.02 2 6 0.01 0.00 0.01 -0.03 0.03 0.04 0.01 -0.02 -0.03 3 6 0.00 -0.02 0.01 0.02 0.03 0.00 -0.01 -0.03 0.00 4 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 0.02 0.00 5 1 0.03 0.01 0.05 0.05 0.19 0.05 -0.03 -0.10 -0.04 6 6 -0.03 -0.08 0.00 -0.06 -0.07 -0.02 0.06 0.05 0.02 7 6 -0.03 0.05 0.13 0.00 -0.04 -0.06 0.01 0.01 0.07 8 1 0.07 -0.05 0.10 -0.06 0.05 0.02 0.05 -0.05 0.01 9 6 0.03 0.07 -0.13 -0.01 0.03 0.03 0.02 -0.03 -0.03 10 6 0.05 0.00 -0.09 0.03 0.03 -0.02 -0.02 -0.03 0.01 11 1 0.03 0.11 -0.05 -0.17 0.18 0.22 0.14 -0.15 -0.19 12 1 0.05 -0.33 0.00 -0.09 0.20 -0.11 0.07 -0.27 0.12 13 1 0.02 -0.01 0.06 -0.10 -0.08 0.11 0.05 0.05 -0.08 14 1 -0.05 -0.03 0.10 0.13 0.02 -0.01 -0.09 -0.02 0.02 15 8 -0.01 0.00 0.00 0.34 0.04 -0.11 0.12 0.01 -0.04 16 16 0.01 0.00 0.00 -0.17 -0.02 0.05 -0.06 0.01 0.02 17 8 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 18 1 -0.24 -0.19 0.70 0.15 0.01 -0.04 0.00 -0.06 0.26 19 1 -0.04 -0.21 0.37 0.23 -0.21 0.65 -0.27 0.21 -0.75 31 32 33 A A A Frequencies -- 1115.3605 1146.6406 1192.4430 Red. masses -- 1.7675 1.1693 1.2258 Frc consts -- 1.2955 0.9058 1.0269 IR Inten -- 88.9737 1.9868 3.3175 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 -0.02 -0.01 2 6 -0.04 0.02 -0.02 -0.05 0.03 0.02 -0.04 0.02 0.02 3 6 0.02 0.03 0.01 0.00 -0.03 0.00 0.01 0.04 -0.01 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 5 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 6 6 0.11 -0.10 0.12 0.06 0.02 0.01 0.01 -0.01 -0.01 7 6 -0.07 0.03 -0.04 0.07 -0.01 -0.03 0.08 0.03 0.05 8 1 -0.04 0.04 0.00 0.01 -0.01 0.00 -0.09 0.08 0.04 9 6 0.01 0.03 -0.01 -0.02 -0.01 0.02 -0.02 -0.01 -0.01 10 6 -0.01 0.03 -0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 -0.20 0.28 0.32 0.25 -0.29 -0.39 0.01 0.06 0.09 12 1 0.11 0.08 -0.05 -0.01 0.63 -0.17 0.03 -0.12 0.04 13 1 -0.13 -0.07 -0.02 -0.07 -0.04 0.02 -0.06 -0.04 0.02 14 1 0.07 0.02 -0.03 -0.02 -0.01 0.01 0.02 0.00 -0.01 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 16 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 8 0.05 -0.03 0.04 -0.01 0.00 -0.01 0.01 -0.04 -0.01 18 1 -0.08 0.05 -0.16 -0.25 -0.17 0.24 -0.85 -0.11 -0.36 19 1 -0.72 -0.24 -0.21 -0.27 -0.13 0.13 0.22 0.10 -0.12 34 35 36 A A A Frequencies -- 1198.3049 1230.1160 1262.9730 Red. masses -- 1.9590 2.0918 1.8211 Frc consts -- 1.6573 1.8650 1.7115 IR Inten -- 21.0629 8.1217 42.6257 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 2 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 3 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 4 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 5 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 6 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 7 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 8 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 9 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 10 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 11 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 12 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 13 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 14 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 15 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 18 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 19 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 37 38 39 A A A Frequencies -- 1311.3285 1313.6111 1330.6796 Red. masses -- 2.1581 2.4651 1.2073 Frc consts -- 2.1865 2.5063 1.2595 IR Inten -- 13.5814 7.7298 18.7086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 2 6 0.10 -0.06 -0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 3 6 0.04 0.08 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 4 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 5 1 -0.02 -0.30 -0.04 0.00 -0.25 -0.02 -0.01 0.57 0.08 6 6 -0.03 0.10 -0.02 -0.10 -0.04 0.10 0.05 0.02 -0.04 7 6 -0.05 -0.01 0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 8 1 -0.16 0.21 0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 9 6 0.07 -0.03 -0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 10 6 -0.02 -0.13 0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 11 1 -0.19 0.28 0.34 0.15 -0.26 -0.33 -0.01 0.02 0.02 12 1 -0.07 0.62 -0.14 0.01 -0.14 0.01 0.00 -0.04 0.02 13 1 -0.09 -0.04 0.04 0.01 0.00 0.00 0.46 0.17 -0.16 14 1 -0.16 -0.05 0.03 -0.34 -0.12 0.07 -0.39 -0.16 0.08 15 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 19 1 -0.16 0.00 0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 40 41 42 A A A Frequencies -- 1350.1877 1734.4616 1790.7456 Red. masses -- 1.4345 8.5856 9.7850 Frc consts -- 1.5408 15.2178 18.4876 IR Inten -- 48.4413 12.5727 9.0838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.01 0.00 0.01 0.00 -0.29 -0.43 0.06 2 6 0.07 -0.09 -0.04 0.00 -0.02 0.00 0.37 0.53 -0.08 3 6 -0.01 0.11 0.02 0.01 0.01 0.00 -0.23 0.00 0.07 4 6 -0.07 0.00 0.02 -0.01 0.00 0.00 0.20 -0.04 -0.06 5 1 -0.02 0.37 0.06 0.00 -0.01 0.00 -0.26 0.01 0.10 6 6 -0.01 0.03 0.00 -0.01 0.05 0.01 -0.05 -0.02 0.02 7 6 0.01 -0.02 -0.01 0.02 -0.04 0.00 0.01 -0.01 -0.01 8 1 0.22 -0.34 -0.12 0.00 0.00 0.00 0.08 0.08 -0.01 9 6 0.00 0.00 0.00 -0.17 0.52 0.21 0.00 0.01 0.00 10 6 0.00 0.00 0.01 0.15 -0.55 -0.12 -0.01 -0.02 0.00 11 1 0.00 -0.01 0.00 0.05 0.22 -0.22 0.00 0.01 -0.01 12 1 -0.01 0.04 -0.01 0.11 -0.02 -0.30 0.00 0.02 0.00 13 1 0.47 0.17 -0.16 0.00 0.01 0.00 0.10 -0.25 -0.08 14 1 0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 -0.15 -0.06 0.04 0.07 0.09 -0.19 -0.02 -0.03 -0.01 19 1 -0.16 -0.06 0.07 0.07 0.08 -0.22 0.10 0.04 -0.05 43 44 45 A A A Frequencies -- 1804.9481 2706.2383 2719.9701 Red. masses -- 9.9164 1.0677 1.0706 Frc consts -- 19.0342 4.6071 4.6666 IR Inten -- 0.7754 56.5123 41.4823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 2 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.48 0.13 0.15 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.09 0.00 0.03 -0.01 0.00 0.00 0.17 0.01 -0.07 6 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 7 6 -0.04 -0.02 0.01 -0.02 0.07 0.02 0.00 0.00 0.00 8 1 -0.21 -0.19 0.03 0.05 0.03 -0.01 -0.03 -0.02 0.00 9 6 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.00 -0.02 0.01 0.00 0.05 -0.03 0.00 0.02 -0.01 12 1 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.05 -0.03 -0.10 13 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 14 1 -0.09 0.26 0.07 -0.03 0.08 0.02 0.01 -0.02 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.02 -0.02 0.26 -0.91 -0.27 0.01 -0.05 -0.01 19 1 0.03 0.05 -0.01 0.01 -0.04 -0.02 -0.28 0.85 0.30 46 47 48 A A A Frequencies -- 2723.7926 2728.9220 2756.4174 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7831 4.7973 4.8031 IR Inten -- 86.2326 70.7009 107.4920 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.06 0.04 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 5 1 -0.13 -0.01 0.05 0.64 0.05 -0.25 -0.02 0.00 0.01 6 6 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.55 0.43 -0.07 0.11 0.08 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 11 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.34 -0.22 12 1 0.01 0.00 -0.01 -0.02 0.01 0.04 -0.38 0.22 0.79 13 1 -0.03 0.11 0.03 0.16 -0.59 -0.14 0.00 -0.01 0.00 14 1 -0.22 0.61 0.16 -0.05 0.13 0.04 0.00 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.09 0.03 -0.01 0.03 0.01 0.00 0.00 0.00 19 1 -0.03 0.09 0.03 0.08 -0.25 -0.09 -0.03 0.09 0.03 49 50 51 A A A Frequencies -- 2773.3527 2781.2516 2789.7434 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8371 IR Inten -- 153.5759 176.4980 145.0928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 5 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 0.05 -0.01 -0.45 -0.39 0.05 0.25 0.21 -0.03 9 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 10 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 12 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 13 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 14 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 19 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.922411841.401382089.06307 X 0.99940 0.01033 -0.03313 Y -0.01008 0.99992 0.00786 Z 0.03321 -0.00752 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07991 0.04704 0.04146 Rotational constants (GHZ): 1.66501 0.98009 0.86390 Zero-point vibrational energy 353086.7 (Joules/Mol) 84.38976 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.57 165.20 249.12 312.44 415.16 (Kelvin) 432.22 502.19 521.27 567.41 641.30 676.74 762.17 805.69 877.07 885.42 905.68 1006.41 1083.12 1179.31 1210.14 1237.79 1338.20 1363.63 1388.97 1477.90 1482.41 1498.90 1538.82 1549.12 1562.84 1604.75 1649.76 1715.66 1724.09 1769.86 1817.13 1886.71 1889.99 1914.55 1942.62 2495.50 2576.48 2596.91 3893.67 3913.43 3918.93 3926.31 3965.86 3990.23 4001.60 4013.81 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099699 Sum of electronic and zero-point Energies= 0.100396 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065611 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.390 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.313 Vibration 1 0.597 1.973 4.406 Vibration 2 0.608 1.937 3.186 Vibration 3 0.627 1.876 2.401 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.482 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.171 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138568D-45 -45.858338 -105.592726 Total V=0 0.999331D+16 15.999709 36.840692 Vib (Bot) 0.221438D-59 -59.654748 -137.360134 Vib (Bot) 1 0.335374D+01 0.525530 1.210077 Vib (Bot) 2 0.178189D+01 0.250881 0.577676 Vib (Bot) 3 0.116270D+01 0.065469 0.150749 Vib (Bot) 4 0.911966D+00 -0.040021 -0.092153 Vib (Bot) 5 0.663263D+00 -0.178315 -0.410584 Vib (Bot) 6 0.632908D+00 -0.198660 -0.457431 Vib (Bot) 7 0.528922D+00 -0.276609 -0.636915 Vib (Bot) 8 0.505127D+00 -0.296600 -0.682946 Vib (Bot) 9 0.453810D+00 -0.343126 -0.790076 Vib (Bot) 10 0.386070D+00 -0.413334 -0.951736 Vib (Bot) 11 0.358498D+00 -0.445513 -1.025832 Vib (Bot) 12 0.301977D+00 -0.520026 -1.197405 Vib (Bot) 13 0.277554D+00 -0.556652 -1.281739 Vib (Bot) 14 0.242529D+00 -0.615236 -1.416633 Vib (Bot) 15 0.238790D+00 -0.621984 -1.432170 Vib (V=0) 0.159698D+03 2.203300 5.073285 Vib (V=0) 1 0.389081D+01 0.590040 1.358618 Vib (V=0) 2 0.235071D+01 0.371200 0.854719 Vib (V=0) 3 0.176566D+01 0.246906 0.568522 Vib (V=0) 4 0.154004D+01 0.187532 0.431808 Vib (V=0) 5 0.133061D+01 0.124052 0.285639 Vib (V=0) 6 0.130658D+01 0.116136 0.267413 Vib (V=0) 7 0.122784D+01 0.089144 0.205261 Vib (V=0) 8 0.121074D+01 0.083051 0.191233 Vib (V=0) 9 0.117524D+01 0.070125 0.161469 Vib (V=0) 10 0.113170D+01 0.053733 0.123725 Vib (V=0) 11 0.111524D+01 0.047369 0.109070 Vib (V=0) 12 0.108411D+01 0.035075 0.080764 Vib (V=0) 13 0.107187D+01 0.030143 0.069406 Vib (V=0) 14 0.105572D+01 0.023547 0.054219 Vib (V=0) 15 0.105409D+01 0.022880 0.052682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730963D+06 5.863896 13.502118 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000161 -0.000005850 0.000020341 2 6 0.000007010 0.000012404 -0.000018520 3 6 0.000014860 0.000027308 -0.000005101 4 6 0.000020844 0.000001834 -0.000009305 5 1 0.000006285 0.000000671 -0.000005818 6 6 -0.000026423 -0.000034572 0.000013421 7 6 -0.000022476 -0.000053360 0.000020064 8 1 -0.000001623 0.000000180 0.000003338 9 6 0.000021187 -0.000027045 -0.000006612 10 6 -0.000020455 0.000058148 -0.000007075 11 1 -0.000000739 0.000004659 -0.000003985 12 1 0.000001069 -0.000009336 -0.000002731 13 1 0.000005603 0.000000377 -0.000007380 14 1 -0.000004573 0.000001852 0.000007055 15 8 -0.000064840 -0.000003749 -0.000025625 16 16 0.000077800 -0.000011021 0.000015473 17 8 -0.000008804 0.000029640 -0.000002609 18 1 -0.000003956 0.000010189 0.000005279 19 1 -0.000000610 -0.000002327 0.000009790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077800 RMS 0.000021478 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068257 RMS 0.000010880 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02933 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04933 Eigenvalues --- 0.05571 0.05669 0.08166 0.08477 0.08557 Eigenvalues --- 0.08652 0.09524 0.09726 0.09957 0.10556 Eigenvalues --- 0.10639 0.10683 0.13681 0.14404 0.14868 Eigenvalues --- 0.15877 0.16365 0.19897 0.25075 0.25899 Eigenvalues --- 0.26172 0.26821 0.26903 0.27140 0.27828 Eigenvalues --- 0.28045 0.28222 0.30542 0.32657 0.34455 Eigenvalues --- 0.36091 0.43423 0.48645 0.64715 0.77172 Eigenvalues --- 0.78152 Angle between quadratic step and forces= 58.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024810 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R2 2.04235 0.00000 0.00000 -0.00002 -0.00002 2.04233 R3 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R4 2.80695 -0.00001 0.00000 -0.00003 -0.00003 2.80692 R5 2.84739 -0.00003 0.00000 -0.00010 -0.00010 2.84728 R6 2.51881 -0.00001 0.00000 -0.00001 -0.00001 2.51880 R7 2.89133 -0.00001 0.00000 0.00002 0.00002 2.89135 R8 2.04388 0.00000 0.00000 0.00001 0.00001 2.04388 R9 2.04360 0.00000 0.00000 -0.00001 -0.00001 2.04359 R10 2.82299 -0.00001 0.00000 -0.00001 -0.00001 2.82298 R11 3.55447 -0.00001 0.00000 -0.00004 -0.00004 3.55444 R12 2.08744 0.00000 0.00000 0.00001 0.00001 2.08746 R13 2.84928 0.00002 0.00000 0.00009 0.00009 2.84936 R14 2.73373 0.00000 0.00000 0.00001 0.00001 2.73373 R15 2.09390 -0.00001 0.00000 -0.00007 -0.00007 2.09383 R16 2.53816 0.00003 0.00000 0.00008 0.00008 2.53823 R17 2.04079 0.00000 0.00000 -0.00002 -0.00002 2.04077 R18 2.04813 0.00000 0.00000 -0.00002 -0.00002 2.04811 R19 2.75208 -0.00007 0.00000 -0.00014 -0.00014 2.75194 R20 3.20695 -0.00001 0.00000 -0.00023 -0.00023 3.20672 A1 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A2 2.15888 0.00000 0.00000 -0.00005 -0.00005 2.15884 A3 1.97003 0.00000 0.00000 0.00004 0.00004 1.97007 A4 2.17892 0.00001 0.00000 0.00006 0.00006 2.17898 A5 2.13834 -0.00001 0.00000 0.00002 0.00002 2.13835 A6 1.96586 0.00000 0.00000 -0.00008 -0.00008 1.96579 A7 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A8 1.95354 0.00001 0.00000 0.00011 0.00011 1.95365 A9 2.13664 -0.00001 0.00000 -0.00009 -0.00009 2.13655 A10 2.15698 0.00000 0.00000 -0.00001 -0.00001 2.15696 A11 2.15399 0.00000 0.00000 0.00003 0.00003 2.15403 A12 1.97222 0.00000 0.00000 -0.00002 -0.00002 1.97219 A13 1.94082 0.00000 0.00000 -0.00018 -0.00018 1.94064 A14 1.79803 0.00001 0.00000 0.00036 0.00036 1.79838 A15 1.98302 0.00000 0.00000 0.00002 0.00002 1.98305 A16 1.82081 0.00000 0.00000 -0.00001 -0.00001 1.82079 A17 1.97856 0.00000 0.00000 0.00004 0.00004 1.97860 A18 1.92675 0.00000 0.00000 -0.00021 -0.00021 1.92654 A19 1.89186 -0.00002 0.00000 -0.00022 -0.00022 1.89165 A20 1.85255 0.00000 0.00000 0.00001 0.00001 1.85256 A21 1.99788 0.00001 0.00000 0.00006 0.00006 1.99794 A22 1.90232 0.00000 0.00000 0.00002 0.00002 1.90235 A23 2.00642 0.00001 0.00000 0.00013 0.00013 2.00654 A24 1.80287 0.00000 0.00000 0.00000 0.00000 1.80287 A25 2.00910 -0.00001 0.00000 -0.00001 -0.00001 2.00909 A26 2.07896 0.00001 0.00000 0.00006 0.00006 2.07902 A27 2.19471 0.00000 0.00000 -0.00004 -0.00004 2.19467 A28 2.02701 0.00000 0.00000 -0.00003 -0.00003 2.02699 A29 2.06970 0.00001 0.00000 0.00012 0.00012 2.06983 A30 2.18578 -0.00001 0.00000 -0.00010 -0.00010 2.18568 A31 1.86151 -0.00001 0.00000 -0.00020 -0.00020 1.86131 A32 1.68753 0.00000 0.00000 -0.00004 -0.00004 1.68749 A33 1.94698 0.00001 0.00000 0.00039 0.00039 1.94737 A34 2.04341 0.00000 0.00000 0.00012 0.00012 2.04353 D1 -0.00181 -0.00001 0.00000 -0.00013 -0.00013 -0.00194 D2 -3.12969 0.00000 0.00000 -0.00020 -0.00020 -3.12989 D3 -3.13587 0.00000 0.00000 0.00017 0.00017 -3.13570 D4 0.01943 0.00001 0.00000 0.00011 0.00011 0.01953 D5 0.12919 0.00000 0.00000 -0.00008 -0.00008 0.12912 D6 -3.02023 0.00001 0.00000 -0.00012 -0.00012 -3.02035 D7 -3.02492 0.00000 0.00000 -0.00001 -0.00001 -3.02493 D8 0.10884 0.00000 0.00000 -0.00005 -0.00005 0.10879 D9 -2.36505 0.00001 0.00000 0.00037 0.00037 -2.36468 D10 1.97686 0.00000 0.00000 0.00027 0.00027 1.97713 D11 -0.10774 0.00000 0.00000 0.00029 0.00029 -0.10745 D12 0.78873 0.00002 0.00000 0.00031 0.00031 0.78904 D13 -1.15255 0.00001 0.00000 0.00021 0.00021 -1.15234 D14 3.04604 0.00001 0.00000 0.00023 0.00023 3.04627 D15 0.00109 0.00000 0.00000 -0.00002 -0.00002 0.00107 D16 -3.13995 0.00001 0.00000 0.00021 0.00021 -3.13974 D17 -3.13190 -0.00001 0.00000 0.00003 0.00003 -3.13187 D18 0.01025 0.00000 0.00000 0.00025 0.00025 0.01050 D19 -0.94704 -0.00001 0.00000 -0.00008 -0.00008 -0.94712 D20 1.09429 -0.00002 0.00000 -0.00015 -0.00015 1.09414 D21 3.07093 -0.00001 0.00000 -0.00011 -0.00011 3.07082 D22 2.18702 0.00000 0.00000 -0.00012 -0.00012 2.18690 D23 -2.05484 -0.00001 0.00000 -0.00019 -0.00019 -2.05503 D24 -0.07820 0.00000 0.00000 -0.00015 -0.00015 -0.07835 D25 -0.88418 -0.00001 0.00000 -0.00041 -0.00041 -0.88459 D26 2.29528 -0.00001 0.00000 -0.00038 -0.00038 2.29490 D27 1.04252 0.00000 0.00000 -0.00008 -0.00008 1.04244 D28 -2.06120 0.00000 0.00000 -0.00005 -0.00005 -2.06125 D29 3.13933 -0.00001 0.00000 -0.00032 -0.00032 3.13901 D30 0.03560 0.00000 0.00000 -0.00029 -0.00029 0.03532 D31 3.02678 0.00001 0.00000 0.00002 0.00002 3.02680 D32 1.02124 -0.00001 0.00000 -0.00033 -0.00033 1.02091 D33 0.99801 0.00000 0.00000 0.00008 0.00008 0.99809 D34 -1.00753 -0.00001 0.00000 -0.00027 -0.00027 -1.00780 D35 -1.13326 0.00001 0.00000 0.00015 0.00015 -1.13311 D36 -3.13880 -0.00001 0.00000 -0.00020 -0.00020 -3.13900 D37 0.91323 0.00000 0.00000 -0.00004 -0.00004 0.91319 D38 -2.25730 0.00000 0.00000 0.00018 0.00018 -2.25712 D39 -1.09583 0.00000 0.00000 0.00005 0.00005 -1.09579 D40 2.01682 0.00001 0.00000 0.00027 0.00027 2.01709 D41 -3.10949 0.00000 0.00000 -0.00005 -0.00005 -3.10953 D42 0.00317 0.00000 0.00000 0.00017 0.00017 0.00335 D43 -1.10901 0.00002 0.00000 -0.00015 -0.00015 -1.10916 D44 0.92530 0.00000 0.00000 -0.00038 -0.00038 0.92492 D45 3.06644 0.00000 0.00000 -0.00022 -0.00022 3.06622 D46 0.00147 0.00000 0.00000 0.00020 0.00020 0.00167 D47 3.10235 0.00000 0.00000 0.00017 0.00017 3.10252 D48 -3.10897 0.00000 0.00000 -0.00004 -0.00004 -3.10901 D49 -0.00809 0.00000 0.00000 -0.00007 -0.00007 -0.00817 D50 0.06786 0.00001 0.00000 0.00041 0.00041 0.06828 D51 -1.86757 0.00001 0.00000 0.00054 0.00054 -1.86703 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001085 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-5.138257D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3359 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0808 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0798 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4854 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5068 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3329 -DE/DX = 0.0 ! ! R7 R(3,7) 1.53 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0816 -DE/DX = 0.0 ! ! R9 R(4,14) 1.0814 -DE/DX = 0.0 ! ! R10 R(6,10) 1.4939 -DE/DX = 0.0 ! ! R11 R(6,16) 1.8809 -DE/DX = 0.0 ! ! R12 R(6,19) 1.1046 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5078 -DE/DX = 0.0 ! ! R14 R(7,17) 1.4466 -DE/DX = 0.0 ! ! R15 R(7,18) 1.108 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3431 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0799 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0838 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4563 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.4294 -DE/DX = 0.0 ! ! A2 A(2,1,13) 123.6949 -DE/DX = 0.0 ! ! A3 A(5,1,13) 112.8744 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.8427 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.5176 -DE/DX = 0.0 ! ! A6 A(3,2,6) 112.6356 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.6481 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9297 -DE/DX = 0.0 ! ! A9 A(4,3,7) 122.4207 -DE/DX = 0.0 ! ! A10 A(3,4,8) 123.5856 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.4147 -DE/DX = 0.0 ! ! A12 A(8,4,14) 112.9996 -DE/DX = 0.0 ! ! A13 A(2,6,10) 111.2009 -DE/DX = 0.0 ! ! A14 A(2,6,16) 103.0193 -DE/DX = 0.0 ! ! A15 A(2,6,19) 113.6189 -DE/DX = 0.0 ! ! A16 A(10,6,16) 104.3245 -DE/DX = 0.0 ! ! A17 A(10,6,19) 113.3629 -DE/DX = 0.0 ! ! A18 A(16,6,19) 110.3944 -DE/DX = 0.0 ! ! A19 A(3,7,9) 108.3958 -DE/DX = 0.0 ! ! A20 A(3,7,17) 106.1432 -DE/DX = 0.0 ! ! A21 A(3,7,18) 114.4701 -DE/DX = 0.0 ! ! A22 A(9,7,17) 108.9952 -DE/DX = 0.0 ! ! A23 A(9,7,18) 114.9593 -DE/DX = 0.0 ! ! A24 A(17,7,18) 103.2969 -DE/DX = 0.0 ! ! A25 A(7,9,10) 115.1132 -DE/DX = 0.0 ! ! A26 A(7,9,11) 119.1158 -DE/DX = 0.0 ! ! A27 A(10,9,11) 125.7477 -DE/DX = 0.0 ! ! A28 A(6,10,9) 116.1393 -DE/DX = 0.0 ! ! A29 A(6,10,12) 118.5852 -DE/DX = 0.0 ! ! A30 A(9,10,12) 125.2358 -DE/DX = 0.0 ! ! A31 A(6,16,15) 106.6564 -DE/DX = 0.0 ! ! A32 A(6,16,17) 96.6882 -DE/DX = 0.0 ! ! A33 A(15,16,17) 111.5537 -DE/DX = 0.0 ! ! A34 A(7,17,16) 117.0789 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.1036 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -179.3183 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -179.6722 -DE/DX = 0.0 ! ! D4 D(13,1,2,6) 1.1131 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 7.4023 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) -173.0464 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -173.3151 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 6.2361 -DE/DX = 0.0 ! ! D9 D(1,2,6,10) -135.5074 -DE/DX = 0.0 ! ! D10 D(1,2,6,16) 113.2655 -DE/DX = 0.0 ! ! D11 D(1,2,6,19) -6.1728 -DE/DX = 0.0 ! ! D12 D(3,2,6,10) 45.1909 -DE/DX = 0.0 ! ! D13 D(3,2,6,16) -66.0362 -DE/DX = 0.0 ! ! D14 D(3,2,6,19) 174.5255 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) 0.0623 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) -179.9057 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) -179.4446 -DE/DX = 0.0 ! ! D18 D(7,3,4,14) 0.5874 -DE/DX = 0.0 ! ! D19 D(2,3,7,9) -54.2612 -DE/DX = 0.0 ! ! D20 D(2,3,7,17) 62.6984 -DE/DX = 0.0 ! ! D21 D(2,3,7,18) 175.9516 -DE/DX = 0.0 ! ! D22 D(4,3,7,9) 125.3068 -DE/DX = 0.0 ! ! D23 D(4,3,7,17) -117.7336 -DE/DX = 0.0 ! ! D24 D(4,3,7,18) -4.4804 -DE/DX = 0.0 ! ! D25 D(2,6,10,9) -50.6596 -DE/DX = 0.0 ! ! D26 D(2,6,10,12) 131.51 -DE/DX = 0.0 ! ! D27 D(16,6,10,9) 59.7321 -DE/DX = 0.0 ! ! D28 D(16,6,10,12) -118.0983 -DE/DX = 0.0 ! ! D29 D(19,6,10,9) 179.8704 -DE/DX = 0.0 ! ! D30 D(19,6,10,12) 2.04 -DE/DX = 0.0 ! ! D31 D(2,6,16,15) 173.4217 -DE/DX = 0.0 ! ! D32 D(2,6,16,17) 58.5129 -DE/DX = 0.0 ! ! D33 D(10,6,16,15) 57.1816 -DE/DX = 0.0 ! ! D34 D(10,6,16,17) -57.7272 -DE/DX = 0.0 ! ! D35 D(19,6,16,15) -64.9311 -DE/DX = 0.0 ! ! D36 D(19,6,16,17) -179.8398 -DE/DX = 0.0 ! ! D37 D(3,7,9,10) 52.3241 -DE/DX = 0.0 ! ! D38 D(3,7,9,11) -129.3337 -DE/DX = 0.0 ! ! D39 D(17,7,9,10) -62.7867 -DE/DX = 0.0 ! ! D40 D(17,7,9,11) 115.5555 -DE/DX = 0.0 ! ! D41 D(18,7,9,10) -178.1604 -DE/DX = 0.0 ! ! D42 D(18,7,9,11) 0.1818 -DE/DX = 0.0 ! ! D43 D(3,7,17,16) -63.5417 -DE/DX = 0.0 ! ! D44 D(9,7,17,16) 53.0156 -DE/DX = 0.0 ! ! D45 D(18,7,17,16) 175.694 -DE/DX = 0.0 ! ! D46 D(7,9,10,6) 0.0843 -DE/DX = 0.0 ! ! D47 D(7,9,10,12) 177.7517 -DE/DX = 0.0 ! ! D48 D(11,9,10,6) -178.1311 -DE/DX = 0.0 ! ! D49 D(11,9,10,12) -0.4637 -DE/DX = 0.0 ! ! D50 D(6,16,17,7) 3.8884 -DE/DX = 0.0 ! ! D51 D(15,16,17,7) -107.004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C8H8O2S1|AD5215|05-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-3.5219311379,0.8421547369,0.1033201084|C,-2 .4560505586,0.0672422857,0.3224265834|C,-2.4465936237,-1.4139837158,0. 2118817816|C,-3.4459461422,-2.1648232663,-0.2508829376|H,-4.4905618854 ,0.4559480192,-0.1806804826|C,-1.118396915,0.6267253422,0.7323311916|C ,-1.122814263,-2.0142102461,0.6897070667|H,-4.3857245322,-1.760114707, -0.6013491458|C,0.0006400686,-1.3514214765,-0.0665600757|C,-0.00782978 91,-0.0086010842,-0.0387848366|H,0.7434963934,-1.9677841766,-0.5508404 763|H,0.7383301807,0.6310078202,-0.495750589|H,-3.5065854296,1.9188080 452,0.1841449554|H,-3.400547937,-3.2434425649,-0.3141746658|O,0.442614 4566,0.3361715622,2.9021360833|S,-0.9036157677,-0.0278985626,2.4825591 579|O,-1.0105782612,-1.6758577371,2.0917236821|H,-1.0953706827,-3.1219 099633,0.691879373|H,-1.0799158341,1.7306685388,0.7268174459||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=1.040e-009|RMSF=2.148e-0 05|ZeroPoint=0.1344836|Thermal=0.1440778|Dipole=-1.1476007,0.0803221,- 0.9918855|DipoleDeriv=-0.5778575,0.0907225,-0.0735355,0.0335391,-0.508 9563,0.0063666,-0.0036139,-0.0077308,-0.4573155,0.3631176,0.0490331,0. 2122865,0.2919824,0.1902179,0.1759349,0.0042083,0.0988527,0.1293913,-0 .0988237,-0.1460257,-0.0497421,-0.1590379,0.0259129,-0.042709,0.008827 9,-0.0171979,-0.1005288,-0.4221221,-0.053718,-0.0337552,0.0115756,-0.4 217041,-0.0074346,-0.0358789,-0.0382102,-0.3897855,0.2821473,-0.082928 1,0.028764,0.0561539,0.0728814,0.0112301,0.0286862,-0.0314938,0.203809 2,-0.5594138,0.0401265,0.0470351,-0.0451259,-0.5123444,-0.0139956,-0.1 227202,0.011665,-0.6900897,0.4886578,0.2486008,0.1626583,-0.0181005,-0 .1705645,-0.02508,0.2463103,0.1041749,0.7861599,0.2525473,0.0827471,0. 0419541,-0.0414565,0.0640411,-0.0311406,0.0256484,0.0202614,0.2074781, -0.3941835,-0.0369284,0.0092945,0.1397922,-0.404003,-0.1355099,-0.0376 533,-0.0539661,-0.3648106,-0.0406779,-0.1315313,-0.16515,-0.1742218,0. 0441202,0.2124423,-0.0275751,0.0954002,0.0119726,0.2231195,-0.1109169, -0.0456746,-0.0950888,0.1849091,0.060625,-0.0257228,0.0900665,0.204744 6,0.1879997,0.1181908,-0.0302934,0.0874004,0.1583993,-0.0624001,-0.028 5974,-0.0713339,0.1710757,0.1350278,-0.0004401,-0.0067111,-0.0992334,0 .3235755,-0.03429,-0.0234831,0.0137732,0.1730094,0.1302626,-0.0040529, -0.0155716,0.0789671,0.324826,0.0556915,-0.0105931,0.0128268,0.1645105 ,-0.9924789,-0.2987673,-0.7499393,-0.0429588,-0.61525,-0.1741191,0.111 363,-0.033554,-0.7177435,1.446113,0.4123855,0.7671736,0.1958291,1.4858 954,0.2193163,0.1208376,0.2279291,1.4968365,-0.5884821,-0.1682512,-0.0 60869,-0.1959821,-0.7950942,-0.1490776,-0.202897,-0.3396856,-0.9489846 ,0.0510317,-0.0092952,-0.0145652,-0.0300474,0.2585813,0.0020043,-0.014 4056,-0.0922078,0.0067913,0.1140117,0.0010669,-0.0233648,0.0060082,0.2 946025,-0.0678276,-0.0127386,0.0104788,0.1134753|Polar=96.9162375,3.31 37365,112.5820298,25.7889255,12.0747069,73.4041064|HyperPolar=-210.024 6422,-40.4489236,20.4130535,78.3273796,-102.3932525,23.1520835,5.16606 59,38.919717,-57.192602,36.7920524|PG=C01 [X(C8H8O2S1)]|NImag=0||0.678 26430,-0.20428695,0.56995396,0.12886752,-0.02013881,0.15912815,-0.3991 1821,0.24513577,-0.07140577,0.75351896,0.24129588,-0.24280609,0.048064 97,-0.20702287,0.66138539,-0.07127832,0.04964815,-0.07173342,0.1437758 8,-0.01213959,0.19703445,0.00005408,0.02511936,0.00064340,-0.05565872, 0.00795960,0.00533721,0.69717992,0.02642700,-0.04411457,0.00360638,-0. 00531508,-0.23179716,-0.01309878,0.18417294,0.65188491,0.00077945,0.00 251764,0.00559713,0.00407854,-0.01000146,-0.06698108,0.22574367,0.1112 8671,0.26489445,-0.00177891,0.00287928,-0.00056328,0.00079262,-0.02467 401,-0.00346464,-0.36785720,-0.22372452,-0.14361969,0.62717502,-0.0026 4517,-0.00378048,-0.00155135,-0.02143291,-0.04165182,-0.01285366,-0.22 744778,-0.23434304,-0.10608952,0.17826368,0.56201524,-0.00119644,0.000 24617,0.00061765,-0.00349708,-0.01290160,0.00223361,-0.14454078,-0.104 94564,-0.12295333,0.21616769,0.10575928,0.22519104,-0.18670319,-0.0616 3346,-0.04310069,-0.04018414,0.00088281,-0.01167082,-0.00091744,0.0009 6416,0.00069520,-0.00044721,0.00019090,-0.00005289,0.23115626,-0.06375 859,-0.05950901,-0.01819518,0.01520058,0.00686078,0.00455164,0.0004956 4,-0.00003297,0.00037424,0.00029769,-0.00080603,0.00004652,0.06561017, 0.06842447,-0.04280018,-0.01758843,-0.05385891,-0.01097543,0.00024111, 0.00308133,0.00065808,0.00046551,-0.00341436,0.00000462,-0.00015433,-0 .00011755,0.06002992,0.02075742,0.03893952,-0.05288311,0.00134272,-0.0 1488348,-0.17518509,-0.05069354,-0.04341079,-0.00836781,-0.01997553,-0 .00580867,0.00052407,-0.00111887,-0.00005386,-0.00062268,0.00188857,-0 .00163151,0.48662181,0.00964049,0.00927324,0.00320139,-0.06273866,-0.0 8065841,-0.02221429,-0.02741999,-0.02765145,-0.01037137,0.00021268,-0. 00325068,-0.00026865,0.00147492,-0.00070989,-0.00002010,-0.00537630,0. 49816658,-0.01661594,0.00113107,0.00327867,-0.03099711,-0.01621561,-0. 06408358,-0.00740052,-0.00816781,0.00550691,0.00005464,-0.00105118,0.0 0078666,-0.00191825,-0.00014421,0.00732841,-0.02415711,0.05792785,0.28 006555,-0.00116042,-0.00183466,-0.00062305,-0.00527611,0.02353169,-0.0 0407092,-0.15409573,0.05075819,-0.02855565,-0.03992002,-0.00159954,-0. 01838879,-0.00006249,0.00044075,-0.00000303,-0.00640100,-0.00036627,0. 00018030,0.44259090,-0.00046534,-0.00312612,-0.00025756,0.02751304,-0. 02848771,0.00769243,0.05596666,-0.08117833,0.01883329,-0.00795432,0.00 732797,-0.00325271,-0.00021910,0.00007400,-0.00001975,-0.00167973,-0.0 0951000,0.00275237,0.01539511,0.52756428,-0.00053807,-0.00137349,-0.00 034244,-0.00093196,0.00700572,0.00713608,-0.02752498,0.01748076,-0.057 50881,-0.01834687,-0.00211488,-0.00233625,-0.00022873,0.00018414,0.000 33990,0.00156898,0.00028483,-0.01546297,-0.01336330,-0.02285375,0.3745 7529,-0.00045135,0.00004933,-0.00010617,-0.00106294,-0.00140761,0.0008 2365,-0.03544259,-0.00000205,-0.01672334,-0.17793720,0.06188769,-0.050 19913,0.00064194,-0.00014912,0.00010588,0.00010964,0.00031603,0.000214 83,-0.00037021,-0.00079951,-0.00359462,0.21702183,-0.00010109,-0.00077 684,-0.00011112,-0.00111958,0.00025644,0.00011533,-0.01457479,0.007099 37,-0.00573884,0.06407743,-0.06179445,0.02456589,0.00017197,-0.0003606 9,-0.00006205,0.00020985,-0.00002083,0.00010041,-0.00010263,-0.0010504 9,-0.00057022,-0.06781125,0.07081317,-0.00018730,-0.00018434,-0.000230 94,0.00092810,-0.00030756,-0.00336135,-0.01760857,0.00033511,-0.001323 58,-0.05035901,0.02354781,-0.06095176,0.00020587,-0.00016328,0.0002279 9,0.00017608,0.00020746,-0.00001733,-0.00440242,-0.00087458,0.00622063 ,0.07402702,-0.02375196,0.05013039,0.00046679,0.00036208,0.00016624,-0 .00494624,0.00220941,0.00121025,-0.04415408,-0.00471382,0.00821323,-0. 00206998,0.00102315,-0.00061292,0.00014402,-0.00008276,-0.00012993,-0. 00270511,0.03022472,0.00692375,-0.14980376,-0.06266746,0.05311517,0.00 056773,-0.00023892,-0.00116251,0.39827511,0.00101406,0.00046778,0.0001 9962,0.00153856,-0.00347512,0.00049767,-0.00014564,0.00735377,-0.00088 933,0.00081132,0.00024476,0.00068152,-0.00003597,-0.00014244,-0.000178 98,0.03189491,-0.03687724,-0.02878396,-0.04426270,-0.09083470,0.019100 10,0.00006094,0.00004633,0.00012310,-0.02661421,0.83541982,0.00030454, 0.00019737,0.00026710,0.00033508,-0.00050393,0.00016598,0.00562364,-0. 00252671,0.00576706,-0.00097719,0.00026786,-0.00018106,-0.00005367,-0. 00010155,-0.00008488,0.00888247,-0.02089429,0.00179286,0.05544803,0.03 919554,-0.08805956,0.00027633,-0.00011025,-0.00043542,-0.16288108,0.02 510092,0.26721364,-0.00075239,-0.00062905,-0.00018013,-0.04531239,0.00 268927,0.01167810,-0.00499762,-0.00390670,0.00154672,-0.00015047,0.000 44648,0.00006100,0.00019019,0.00019865,-0.00124927,-0.15587058,0.06446 566,0.06201956,-0.00143539,-0.02822431,0.00030397,0.00012178,-0.000041 84,-0.00017802,-0.06552948,-0.01294720,0.00277974,0.40275096,-0.002163 96,-0.00019696,-0.00092135,0.00392589,0.00895229,0.00220549,-0.0031130 5,-0.00234227,-0.00037180,0.00012205,-0.00015230,0.00005441,0.00001160 ,0.00023375,-0.00000455,0.04210679,-0.08899100,-0.02495301,-0.03093298 ,-0.03875293,0.02743824,-0.00007026,0.00006416,0.00014654,0.01400638,- 0.56907596,-0.01776116,0.02518993,0.84125412,-0.00138873,-0.00079847,- 0.00051269,0.00569399,0.00382982,0.00521054,0.00057460,0.00039048,-0.0 0002213,0.00021233,-0.00024543,0.00005247,-0.00003727,0.00017748,-0.00 023941,0.07468913,-0.04988912,-0.09882237,0.00587841,0.01848110,0.0057 8539,-0.00004771,0.00005520,0.00005716,0.00356965,-0.00123240,-0.06017 399,-0.16136106,0.00314295,0.25954285,0.00025072,0.00000549,0.00004222 ,0.00023171,-0.00036777,-0.00040591,-0.00099631,-0.00022640,0.00043743 ,0.00001713,0.00008036,-0.00007957,-0.00006309,-0.00003285,0.00004290, 0.00265187,-0.00062662,0.00289921,-0.02082627,0.00539323,0.01951739,-0 .00005561,0.00000497,-0.00006944,-0.12594944,0.07567661,0.05567937,0.0 0059769,0.01030274,0.00323729,0.14565022,-0.00011453,0.00004476,-0.000 02280,-0.00005589,0.00002407,0.00002131,-0.00090682,-0.00075275,0.0005 2128,-0.00026397,-0.00002009,-0.00023479,0.00003868,0.00000376,0.00000 273,-0.00019582,-0.00262871,0.00000664,-0.00531319,0.00659260,0.002957 98,0.00007582,-0.00004935,-0.00004809,0.07468560,-0.09546219,-0.048636 38,0.02198516,-0.03221945,-0.01464604,-0.08901174,0.12527461,-0.000100 81,-0.00006445,-0.00005740,0.00057085,0.00001213,-0.00043641,0.0003608 6,0.00105484,-0.00073568,0.00027686,-0.00022480,-0.00002506,0.00002279 ,0.00002674,0.00007801,0.00275003,0.00016702,0.00597457,0.01932794,-0. 00361905,-0.00381702,-0.00002307,0.00003530,0.00012585,0.05593245,-0.0 4818523,-0.07732332,0.00367045,-0.00733358,0.00299164,-0.08121518,0.05 837066,0.07542067,-0.00007350,-0.00009270,-0.00012746,-0.00039575,0.00 041734,0.00084915,0.00034392,0.00035260,-0.00051156,0.00025868,-0.0000 5015,0.00009232,-0.00001809,0.00003498,-0.00005952,-0.02343423,-0.0056 5947,0.01996998,0.00181661,0.00015268,0.00471790,-0.00010229,0.0000495 9,0.00005282,0.00162794,-0.00833477,0.00252947,-0.12433710,-0.07798726 ,0.05048157,0.00010722,-0.00014501,-0.00135742,0.14549672,0.00031157,- 0.00011175,0.00019166,0.00018966,-0.00054574,-0.00078848,0.00014252,0. 00005977,-0.00010165,0.00006167,0.00002462,0.00002799,-0.00008432,-0.0 0005619,0.00004933,0.00648204,0.00547897,-0.00435389,-0.00046722,-0.00 281375,0.00004166,-0.00003515,0.00000017,0.00000130,-0.02153706,-0.032 97140,0.01300260,-0.07695463,-0.09880597,0.04723250,0.00014346,-0.0006 2065,-0.00009630,0.09081193,0.12993675,0.00022697,0.00018424,0.0000002 5,0.00059241,-0.00095374,-0.00100398,0.00022941,0.00015527,-0.00036403 ,0.00000687,0.00004241,-0.00001672,0.00000217,-0.00004169,0.00012511,0 .01902845,0.00411487,-0.00448293,0.00435260,-0.00009034,0.00557392,0.0 0000169,-0.00002044,0.00006646,0.00262343,0.00617241,0.00398063,0.0509 3859,0.04595815,-0.07381637,-0.00132009,0.00006701,-0.00105335,-0.0765 9696,-0.05514123,0.07080667,-0.03429586,-0.00663124,0.00136838,-0.0041 1357,0.02970384,-0.00084242,-0.00118462,0.00103183,-0.00246326,0.00004 650,-0.00021812,0.00007633,-0.00278129,-0.01970736,-0.00441566,-0.0005 7765,0.00018483,0.00101787,0.00015595,0.00042783,0.00020249,-0.0000107 8,0.00012942,-0.00007858,-0.00006887,-0.00014472,-0.00004384,-0.000189 73,0.00009450,0.00007112,-0.00001889,0.00001148,0.00003729,-0.00001414 ,0.00003265,-0.00001948,0.04410761,-0.00352700,-0.22484803,-0.01391740 ,0.01493574,-0.03133846,0.00058352,0.00160674,-0.00111128,-0.00021024, 0.00011078,0.00039205,0.00012844,-0.00756083,-0.01401277,-0.00362198,- 0.00027408,-0.00061198,0.00011812,0.00006639,-0.00026906,0.00015410,-0 .00025060,0.00013235,-0.00012055,-0.00016290,0.00008406,0.00006149,-0. 00019883,-0.00019372,-0.00006457,0.00006988,-0.00003668,-0.00001862,0. 00002966,0.00015593,-0.00000745,-0.00525198,0.27123637,0.00144710,-0.0 1478122,-0.04172406,-0.00160375,0.00511619,0.00649126,-0.00241840,-0.0 0058208,0.00800732,0.00006663,0.00022532,-0.00028619,-0.00346659,-0.00 684448,0.00705468,0.00048665,0.00022640,-0.00358046,0.00016465,-0.0001 2284,-0.00006654,-0.00016413,0.00000288,0.00031726,0.00007528,0.000067 80,-0.00007456,0.00041639,-0.00000273,0.00012921,-0.00000592,0.0000010 7,0.00000410,0.00005226,-0.00005362,0.00001844,0.00557096,0.01652782,0 .02438086,0.00000590,0.00005698,0.00014702,-0.00026587,-0.00024481,-0. 00372309,-0.00217048,-0.02722793,-0.00570765,-0.03535988,0.01127175,0. 00335855,-0.00001771,-0.00010845,-0.00016078,-0.00020341,-0.00033826,0 .00002635,-0.00129024,-0.00129747,0.00045208,-0.00255778,0.01982827,-0 .00301572,-0.00016045,0.00015049,0.00002028,0.00005057,-0.00000318,-0. 00006562,-0.00004073,-0.00005962,-0.00004120,-0.00001923,-0.00000786,0 .00002531,-0.00003182,0.00004508,0.00024473,0.04242371,-0.00017165,0.0 0046874,0.00006931,-0.00110950,-0.00141790,-0.00136559,-0.01212477,-0. 03091301,-0.00787879,0.00840074,-0.22408092,-0.01039329,0.00027988,0.0 0010632,0.00005954,0.00023909,-0.00004355,0.00021050,-0.00181742,0.000 37655,-0.00075352,0.00798830,-0.01446113,0.00147086,0.00044369,-0.0001 9391,0.00013968,0.00006917,-0.00000608,-0.00001423,-0.00007202,0.00016 409,0.00000946,-0.00009063,-0.00003214,0.00000565,-0.00005807,-0.00025 663,0.00000635,-0.00223870,0.27006394,0.00013915,0.00030500,-0.0002827 2,-0.00373572,-0.00091976,0.00737005,-0.00434715,-0.01400851,0.0038671 3,0.00310398,-0.00915600,-0.04107737,-0.00007356,-0.00007565,0.0002930 0,-0.00006174,-0.00027160,-0.00050863,0.00104886,-0.00014675,-0.002754 09,-0.00397557,0.00624463,0.00755028,0.00052754,0.00000908,0.00002786, 0.00012400,-0.00008032,-0.00005008,0.00004350,0.00007663,0.00002000,-0 .00001925,-0.00000877,0.00001020,0.00012623,0.00002989,-0.00052246,0.0 0807800,0.01798440,0.02657074,-0.00197599,0.00028576,-0.00004718,0.004 10629,0.00248572,-0.00003424,-0.00012442,-0.00046725,-0.00010662,-0.00 049952,-0.00042384,-0.00024843,0.00056678,0.00031214,0.00029152,-0.007 51168,0.00115755,-0.01883548,0.00023078,-0.00443295,0.00401211,0.00030 473,-0.00002874,0.00016817,0.00119876,-0.00154788,0.00018336,-0.002759 55,0.00288484,0.00140018,-0.00088882,0.00028633,0.00012662,-0.00078081 ,-0.00054849,-0.00007729,0.00018239,-0.00078915,-0.00017249,0.00008050 ,0.00041135,0.00001092,0.40125635,-0.00038827,0.00035783,0.00017799,0. 00124296,0.00038418,0.00104794,-0.00020951,-0.00024888,-0.00057360,-0. 00026878,0.00017293,-0.00010623,0.00017690,0.00005968,-0.00004272,0.00 371534,0.00273448,0.00136754,-0.00145541,0.00015414,0.00380493,0.00003 206,-0.00003464,0.00006074,0.00021211,0.00071299,-0.00085967,-0.000187 54,0.00057077,-0.00078677,0.00001247,0.00004954,0.00029500,-0.00034225 ,-0.00044928,-0.00002987,-0.00002454,-0.00029827,-0.00009445,0.0000802 8,0.00003526,0.00001299,0.10846610,0.04833217,-0.00113417,-0.00028432, 0.00011662,0.00010560,0.00181102,-0.00388777,-0.00023585,-0.00006466,0 .00021092,-0.00023442,-0.00014106,0.00005442,0.00011858,0.00014462,0.0 0028800,-0.02469965,-0.00042720,-0.00764606,0.00076330,-0.00066787,0.0 0061840,0.00013798,0.00001385,-0.00004082,-0.00023049,-0.00027596,-0.0 0089834,-0.00046616,-0.00055574,-0.00115620,-0.00032620,0.00024552,0.0 0022193,-0.00016378,0.00004464,0.00046056,0.00016264,-0.00027088,-0.00 029151,0.00006325,0.00011800,-0.00004976,0.13490298,0.03679256,0.07488 300,0.00069701,-0.00122720,-0.00003647,-0.01477207,-0.00020315,-0.0202 0103,-0.00156984,-0.00095724,-0.00176280,0.00043024,0.00094994,0.00045 758,-0.00104221,-0.00030732,0.00025341,-0.02586559,-0.00002077,0.00639 561,0.00080209,0.00525454,-0.00376601,-0.00045550,0.00006116,-0.000324 77,-0.00203821,0.00330420,0.00080395,0.00326215,-0.00401535,0.00947949 ,0.00073185,-0.00014566,0.00019437,0.00015415,0.00082847,0.00106307,-0 .00001513,0.00109158,-0.00041411,0.00004062,-0.00065023,-0.00014070,-0 .38856788,-0.09685985,-0.10009523,0.43941564,-0.00208043,-0.00201777,- 0.00093309,0.00662429,0.00657957,-0.00016826,-0.00077217,0.00095570,0. 00493222,0.00161014,-0.00202864,0.00072836,-0.00007888,0.00037701,0.00 038922,-0.00180692,-0.03300593,0.00197692,0.00516575,-0.02787843,-0.05 462609,0.00003787,0.00057600,-0.00073930,-0.00439725,-0.01139215,0.004 24005,-0.01007224,0.01209038,0.00552627,-0.00023696,-0.00023535,0.0005 9683,0.00177995,0.00016093,0.00065057,0.00058669,0.00022083,0.00032244 ,-0.00036475,-0.00030860,-0.00013265,-0.09949039,-0.03681771,-0.033350 71,0.10798502,0.23145976,0.00309951,-0.00063686,-0.00077676,-0.0240791 4,-0.00131832,-0.01915136,-0.00079479,-0.00163636,-0.00145927,0.000673 07,0.00109525,0.00001451,-0.00080514,-0.00043937,0.00016670,0.01217109 ,0.01567231,-0.09438735,-0.00326990,-0.03263508,-0.00873611,-0.0004842 4,0.00002600,-0.00003183,0.00138315,0.00111975,-0.00130657,0.01603627, -0.00404722,-0.03596858,0.00090359,-0.00044017,-0.00015721,0.00093069, 0.00044951,-0.00132511,-0.00025742,0.00092824,0.00027061,0.00003810,-0 .00051519,0.00009892,-0.10794758,-0.03259400,-0.06471963,0.09818197,0. 06983407,0.29122439,0.00072667,0.00074099,0.00000918,-0.00138126,-0.00 040138,-0.00057262,-0.00977889,-0.00129421,-0.03116028,-0.00220836,0.0 0062311,-0.00097948,0.00002102,-0.00023167,0.00012674,0.00438746,0.000 82297,0.00043761,-0.03159565,-0.00759750,-0.01571978,-0.00040457,-0.00 054830,0.00174484,0.00070448,0.00063819,0.02395212,0.00003754,-0.00166 400,0.00091688,-0.00137639,-0.00053430,-0.00077969,-0.00047287,0.00027 350,-0.00124961,-0.00009608,-0.00011755,-0.00001455,0.00022172,0.00064 912,-0.00039374,-0.00376933,-0.01365641,-0.00925117,-0.01621331,-0.007 21034,0.00615422,0.05824472,0.00139059,0.00118193,0.00056329,-0.003294 48,-0.00384297,0.00035287,-0.00064370,0.00490071,-0.00054291,-0.000266 40,0.00201418,-0.00027234,-0.00020179,-0.00037746,-0.00019673,-0.00016 995,-0.01896324,0.01876034,-0.01115147,-0.05211709,0.00035263,0.000010 26,-0.00027838,0.00036110,0.00650373,0.01611597,0.00242089,0.00666200, -0.01004115,-0.00307711,-0.00086561,-0.00040546,-0.00101924,-0.0010291 7,0.00012050,-0.00093521,-0.00025308,0.00022996,-0.00005548,0.00045338 ,0.00002370,0.00009567,-0.00670483,-0.01482500,-0.00274439,-0.01837235 ,-0.12552593,-0.02728719,0.03069957,0.22060757,0.00052945,0.00141588,0 .00085850,-0.00387546,-0.00230203,-0.00107130,-0.02958446,0.00202062,- 0.04204295,-0.00250796,0.00254313,-0.00064928,0.00025877,-0.00022528,- 0.00020652,-0.00475517,0.01624212,0.01604978,-0.01474528,-0.02640432,- 0.19143183,-0.00032560,-0.00078438,0.00163565,0.02427712,0.01255673,-0 .05070658,0.00690198,-0.00688558,-0.00313371,0.00050937,0.00165158,-0. 00120597,-0.00080145,-0.00030325,0.00106690,-0.00014916,-0.00028517,-0 .00038336,0.00059291,0.00092180,-0.00063710,-0.01097058,-0.00773355,0. 00227009,0.00710718,-0.01875225,-0.05174596,0.02924933,0.04489783,0.34 089946,0.00005668,0.00067087,0.00011370,-0.00251981,0.00066958,-0.0009 8511,-0.00797510,0.02517165,-0.00426487,-0.00102140,0.00064719,-0.0003 2654,0.00008807,-0.00001157,-0.00000241,0.00022645,0.00000902,0.000115 16,-0.03351860,0.00517723,0.00038837,0.00004047,0.00004620,0.00007796, -0.00374743,-0.02196368,0.00558852,-0.00193247,-0.00071118,0.00156803, -0.00004222,-0.00070592,0.00020522,0.00002595,-0.00037325,-0.00017929, -0.00009435,0.00000181,0.00000241,-0.00066207,-0.00010757,-0.00040947, -0.00027506,0.00011056,0.00004363,0.00101602,-0.00010651,-0.00062156,0 .00293968,-0.00320803,-0.00163341,0.04742942,-0.00014149,-0.00002013,- 0.00003327,0.00069767,-0.00009810,0.00025049,0.01237322,-0.01760744,0. 00449698,0.00019559,-0.00021639,0.00008030,0.00004319,-0.00000366,0.00 000716,-0.00012040,0.00045873,0.00009195,0.00434586,-0.20614687,0.0036 8030,0.00011103,-0.00016993,-0.00003671,-0.00994253,-0.01999199,0.0071 6856,-0.00058399,-0.00039220,0.00047625,-0.00032435,0.00046189,0.00014 879,-0.00014302,-0.00018911,0.00005964,0.00003415,-0.00004971,0.000008 10,0.00003174,0.00052375,0.00007021,0.00054213,0.00015000,0.00027828,- 0.00039939,-0.00091731,-0.00155718,-0.00139149,-0.01945381,-0.01934489 ,-0.00534132,0.26372115,0.00008209,0.00039412,0.00007383,-0.00120491,0 .00009827,-0.00016226,-0.00372838,0.00859577,0.00270563,-0.00051309,0. 00033054,-0.00027794,0.00004113,-0.00001691,-0.00001509,-0.00021035,0. 00054085,0.00111786,0.00031945,0.00458330,-0.03004368,0.00003867,-0.00 000486,0.00002013,0.00507399,0.01465468,0.00043519,0.00184197,0.000663 74,-0.00040586,0.00017732,0.00039880,0.00004245,-0.00019673,0.00027438 ,-0.00011711,-0.00006726,-0.00002084,-0.00001200,-0.00030840,-0.000076 99,0.00008998,-0.00185356,0.00004149,-0.00017034,0.00283901,-0.0010288 1,-0.00467237,-0.00266979,-0.03367863,-0.01641320,0.00035373,0.0041851 4,0.04804881,-0.00132908,-0.00031332,-0.00028379,-0.00845758,-0.026830 05,-0.00301449,-0.00228684,-0.00106747,-0.00080954,0.00000560,-0.00044 789,-0.00003782,0.00005112,-0.00008956,-0.00008515,-0.03489342,-0.0059 6284,-0.00033054,0.00015981,0.00005694,-0.00026443,0.00004249,-0.00001 151,0.00000568,-0.00181214,0.00090739,0.00154902,-0.00374384,0.0220169 1,0.00512796,0.00001940,0.00036934,0.00004151,-0.00018313,0.00073055,0 .00035183,-0.00099953,0.00017526,-0.00026735,-0.00004308,-0.00004080,- 0.00004549,-0.00077447,-0.00065606,0.00053923,0.00399206,0.00282615,-0 .00131180,0.00001283,0.00044211,-0.00007777,-0.00003437,0.00001350,-0. 00001491,0.05027413,-0.00023524,-0.00044113,0.00000722,-0.01491508,-0. 01832293,-0.00433809,-0.00047807,-0.00016151,-0.00019266,0.00010901,-0 .00006679,0.00005608,-0.00003088,-0.00012842,-0.00008230,-0.00646866,- 0.21318880,-0.00077353,-0.00040151,0.00007643,-0.00019401,-0.00004382, 0.00000872,-0.00002758,0.00068596,-0.00002859,-0.00040092,0.01204051,- 0.02199606,-0.00855823,0.00007510,-0.00018468,-0.00015549,0.00024588,0 .00065829,-0.00019015,0.00005203,0.00057515,0.00003260,-0.00002688,-0. 00004845,-0.00002861,-0.00239833,-0.00104036,-0.00066553,0.00368369,-0 .01229329,0.01398035,0.00019995,0.00063760,0.00077221,0.00002500,-0.00 005899,0.00006620,0.00788146,0.26600386,-0.00023603,-0.00018949,-0.000 41866,-0.00377355,-0.00861572,0.00314849,-0.00098627,-0.00036100,0.000 24833,0.00001893,-0.00022921,-0.00007777,0.00003313,-0.00001531,0.0000 1414,-0.00008095,0.00577220,-0.03291090,-0.00006089,-0.00059317,0.0003 0940,0.00001764,-0.00000537,0.00004139,0.00192593,-0.00073784,-0.00040 579,0.00511581,-0.01669249,0.00053225,-0.00006754,-0.00029273,-0.00006 822,0.00015792,-0.00046832,0.00007027,-0.00029636,0.00000616,0.0002679 7,-0.00002424,0.00000197,-0.00001531,-0.00080201,-0.00078013,-0.000263 81,-0.00003439,0.02053346,-0.00733488,0.00019912,0.00200448,-0.0031529 6,-0.00003415,-0.00002998,-0.00024408,-0.00107204,0.00069253,0.0402601 7||0.00000016,0.00000585,-0.00002034,-0.00000701,-0.00001240,0.0000185 2,-0.00001486,-0.00002731,0.00000510,-0.00002084,-0.00000183,0.0000093 1,-0.00000628,-0.00000067,0.00000582,0.00002642,0.00003457,-0.00001342 ,0.00002248,0.00005336,-0.00002006,0.00000162,-0.00000018,-0.00000334, -0.00002119,0.00002705,0.00000661,0.00002046,-0.00005815,0.00000708,0. 00000074,-0.00000466,0.00000398,-0.00000107,0.00000934,0.00000273,-0.0 0000560,-0.00000038,0.00000738,0.00000457,-0.00000185,-0.00000706,0.00 006484,0.00000375,0.00002563,-0.00007780,0.00001102,-0.00001547,0.0000 0880,-0.00002964,0.00000261,0.00000396,-0.00001019,-0.00000528,0.00000 061,0.00000233,-0.00000979|||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 11:26:31 2017.