Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 op timisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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 -6.15781 0.16812 0.0005 H -7.22635 0.15404 -0.05346 C -5.4863 1.3661 0.00079 C -4.06488 1.39547 0.00063 C -3.34701 0.17161 0.00026 C -4.06895 -1.05351 0.00026 C -5.44175 -1.05351 0.00026 H -5.99832 -1.96704 0.02511 C -1.94592 0.20072 0. H -1.38816 -0.71241 -0.00057 H -1.43214 1.1393 0.00038 C -3.35265 2.60239 0.00075 H -2.28266 2.59642 0.00059 H -3.88063 3.53305 0.00099 H -5.81177 1.90862 0.86372 H -3.75489 -1.60311 0.86294 S -4.29801 -0.68324 -1.34532 O -5.17003 0.8073 -1.24145 O -5.80779 -1.36459 -1.55801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3733 estimate D2E/DX2 ! ! R3 R(1,7) 1.416 estimate D2E/DX2 ! ! R4 R(3,4) 1.4217 estimate D2E/DX2 ! ! R5 R(3,15) 1.07 estimate D2E/DX2 ! ! R6 R(3,18) 1.3984 estimate D2E/DX2 ! ! R7 R(4,5) 1.4189 estimate D2E/DX2 ! ! R8 R(4,12) 1.4014 estimate D2E/DX2 ! ! R9 R(5,6) 1.422 estimate D2E/DX2 ! ! R10 R(5,9) 1.4014 estimate D2E/DX2 ! ! R11 R(6,7) 1.3728 estimate D2E/DX2 ! ! R12 R(6,16) 1.07 estimate D2E/DX2 ! ! R13 R(6,17) 1.4143 estimate D2E/DX2 ! ! R14 R(7,8) 1.07 estimate D2E/DX2 ! ! R15 R(9,10) 1.07 estimate D2E/DX2 ! ! R16 R(9,11) 1.07 estimate D2E/DX2 ! ! R17 R(12,13) 1.07 estimate D2E/DX2 ! ! R18 R(12,14) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.73 estimate D2E/DX2 ! ! R20 R(17,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9859 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.579 estimate D2E/DX2 ! ! A3 A(3,1,7) 120.3516 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.4559 estimate D2E/DX2 ! ! A5 A(1,3,15) 107.081 estimate D2E/DX2 ! ! A6 A(1,3,18) 76.2207 estimate D2E/DX2 ! ! A7 A(4,3,15) 107.081 estimate D2E/DX2 ! ! A8 A(4,3,18) 77.4105 estimate D2E/DX2 ! ! A9 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A10 A(3,4,12) 121.73 estimate D2E/DX2 ! ! A11 A(5,4,12) 119.0596 estimate D2E/DX2 ! ! A12 A(4,5,6) 119.0959 estimate D2E/DX2 ! ! A13 A(4,5,9) 119.2037 estimate D2E/DX2 ! ! A14 A(6,5,9) 121.7004 estimate D2E/DX2 ! ! A15 A(5,6,7) 120.5099 estimate D2E/DX2 ! ! A16 A(5,6,16) 107.0683 estimate D2E/DX2 ! ! A17 A(5,6,17) 81.7591 estimate D2E/DX2 ! ! A18 A(7,6,16) 107.0683 estimate D2E/DX2 ! ! A19 A(7,6,17) 80.6792 estimate D2E/DX2 ! ! A20 A(16,6,17) 161.6403 estimate D2E/DX2 ! ! A21 A(1,7,6) 120.3763 estimate D2E/DX2 ! ! A22 A(1,7,8) 118.2633 estimate D2E/DX2 ! ! A23 A(6,7,8) 121.3424 estimate D2E/DX2 ! ! A24 A(5,9,10) 120.2269 estimate D2E/DX2 ! ! A25 A(5,9,11) 119.8865 estimate D2E/DX2 ! ! A26 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A27 A(4,12,13) 120.2269 estimate D2E/DX2 ! ! A28 A(4,12,14) 119.8865 estimate D2E/DX2 ! ! A29 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A30 A(6,17,18) 104.4824 estimate D2E/DX2 ! ! A31 A(6,17,19) 99.2519 estimate D2E/DX2 ! ! A32 A(18,17,19) 84.4606 estimate D2E/DX2 ! ! A33 A(3,18,17) 120.7732 estimate D2E/DX2 ! ! A34 L(15,3,18,1,-1) 183.3017 estimate D2E/DX2 ! ! A35 L(15,3,18,1,-2) 171.3735 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -176.6551 estimate D2E/DX2 ! ! D2 D(2,1,3,15) 60.8555 estimate D2E/DX2 ! ! D3 D(2,1,3,18) -110.518 estimate D2E/DX2 ! ! D4 D(7,1,3,4) 0.0104 estimate D2E/DX2 ! ! D5 D(7,1,3,15) -122.479 estimate D2E/DX2 ! ! D6 D(7,1,3,18) 66.1475 estimate D2E/DX2 ! ! D7 D(2,1,7,6) 176.6761 estimate D2E/DX2 ! ! D8 D(2,1,7,8) -4.8453 estimate D2E/DX2 ! ! D9 D(3,1,7,6) -0.0029 estimate D2E/DX2 ! ! D10 D(3,1,7,8) 178.4757 estimate D2E/DX2 ! ! D11 D(1,3,4,5) -0.004 estimate D2E/DX2 ! ! D12 D(1,3,4,12) 179.9916 estimate D2E/DX2 ! ! D13 D(15,3,4,5) 122.4854 estimate D2E/DX2 ! ! D14 D(15,3,4,12) -57.519 estimate D2E/DX2 ! ! D15 D(18,3,4,5) -65.5202 estimate D2E/DX2 ! ! D16 D(18,3,4,12) 114.4755 estimate D2E/DX2 ! ! D17 D(1,3,18,17) -62.6597 estimate D2E/DX2 ! ! D18 D(4,3,18,17) 63.4635 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.0096 estimate D2E/DX2 ! ! D20 D(3,4,5,9) 179.995 estimate D2E/DX2 ! ! D21 D(12,4,5,6) 179.9947 estimate D2E/DX2 ! ! D22 D(12,4,5,9) -0.0008 estimate D2E/DX2 ! ! D23 D(3,4,12,13) -179.9977 estimate D2E/DX2 ! ! D24 D(3,4,12,14) 0.0023 estimate D2E/DX2 ! ! D25 D(5,4,12,13) -0.0021 estimate D2E/DX2 ! ! D26 D(5,4,12,14) 179.9979 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 0.0171 estimate D2E/DX2 ! ! D28 D(4,5,6,16) -122.4835 estimate D2E/DX2 ! ! D29 D(4,5,6,17) 74.0373 estimate D2E/DX2 ! ! D30 D(9,5,6,7) -179.9875 estimate D2E/DX2 ! ! D31 D(9,5,6,16) 57.5119 estimate D2E/DX2 ! ! D32 D(9,5,6,17) -105.9673 estimate D2E/DX2 ! ! D33 D(4,5,9,10) -179.9819 estimate D2E/DX2 ! ! D34 D(4,5,9,11) 0.0181 estimate D2E/DX2 ! ! D35 D(6,5,9,10) 0.0228 estimate D2E/DX2 ! ! D36 D(6,5,9,11) -179.9772 estimate D2E/DX2 ! ! D37 D(5,6,7,1) -0.011 estimate D2E/DX2 ! ! D38 D(5,6,7,8) -178.442 estimate D2E/DX2 ! ! D39 D(16,6,7,1) 122.4896 estimate D2E/DX2 ! ! D40 D(16,6,7,8) -55.9414 estimate D2E/DX2 ! ! D41 D(17,6,7,1) -74.6253 estimate D2E/DX2 ! ! D42 D(17,6,7,8) 106.9437 estimate D2E/DX2 ! ! D43 D(5,6,17,18) -61.954 estimate D2E/DX2 ! ! D44 D(5,6,17,19) -148.5751 estimate D2E/DX2 ! ! D45 D(7,6,17,18) 60.9764 estimate D2E/DX2 ! ! D46 D(7,6,17,19) -25.6448 estimate D2E/DX2 ! ! D47 D(16,6,17,18) 177.7042 estimate D2E/DX2 ! ! D48 D(16,6,17,19) 91.083 estimate D2E/DX2 ! ! D49 D(6,17,18,3) -0.011 estimate D2E/DX2 ! ! D50 D(19,17,18,3) 98.14 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 -6.157805 0.168124 0.000497 2 1 0 -7.226351 0.154038 -0.053459 3 6 0 -5.486300 1.366099 0.000787 4 6 0 -4.064884 1.395472 0.000633 5 6 0 -3.347014 0.171606 0.000263 6 6 0 -4.068952 -1.053515 0.000263 7 6 0 -5.441753 -1.053515 0.000263 8 1 0 -5.998315 -1.967036 0.025110 9 6 0 -1.945917 0.200721 0.000004 10 1 0 -1.388160 -0.712410 -0.000569 11 1 0 -1.432141 1.139302 0.000380 12 6 0 -3.352647 2.602385 0.000746 13 1 0 -2.282663 2.596423 0.000589 14 1 0 -3.880633 3.533047 0.000991 15 1 0 -5.811769 1.908617 0.863715 16 1 0 -3.754895 -1.603112 0.862939 17 16 0 -4.298012 -0.683241 -1.345323 18 8 0 -5.170027 0.807296 -1.241448 19 8 0 -5.807790 -1.364589 -1.558006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.373340 2.121276 0.000000 4 C 2.426253 3.396904 1.421719 0.000000 5 C 2.810793 3.879749 2.450175 1.418868 0.000000 6 C 2.419857 3.380863 2.804177 2.448990 1.422011 7 C 1.416027 2.155425 2.420024 2.809503 2.426696 8 H 2.141250 2.452183 3.372320 3.878816 3.406436 9 C 4.212015 5.280911 3.727254 2.432582 1.401400 10 H 4.850243 5.902373 4.595101 3.407055 2.149092 11 H 4.824426 5.877628 4.060498 2.645177 2.145501 12 C 3.714101 4.582896 2.465945 1.401400 2.430786 13 H 4.573113 5.514365 3.431762 2.149092 2.648128 14 H 4.063031 4.755471 2.697004 2.145501 3.403532 15 H 1.973373 2.433269 1.070000 2.014903 3.136522 16 H 3.107260 3.997295 3.543626 3.135470 2.014994 17 S 2.448446 3.308341 2.724672 2.487367 1.856276 18 O 1.710753 2.463034 1.398370 1.763535 2.295500 19 O 2.213742 2.565581 3.160672 3.617321 3.292949 6 7 8 9 10 6 C 0.000000 7 C 1.372801 0.000000 8 H 2.134849 1.070000 0.000000 9 C 2.465844 3.714025 4.595839 0.000000 10 H 2.702407 4.067920 4.777895 1.070000 0.000000 11 H 3.429463 4.570058 5.522671 1.070000 1.852234 12 C 3.725413 4.210697 5.280130 2.783322 3.853190 13 H 4.063604 4.827204 5.884882 2.419254 3.427610 14 H 4.590426 4.844961 5.893732 3.853248 4.923040 15 H 3.543611 3.107521 3.969728 4.313667 5.213932 16 H 1.070000 1.972754 2.422258 2.696455 2.672159 17 S 1.414275 1.804397 2.533229 2.850200 3.205691 18 O 2.493356 2.253508 3.160245 3.507709 4.260493 19 O 2.355531 1.630629 1.704552 4.448781 4.731182 11 12 13 14 15 11 H 0.000000 12 C 2.414323 0.000000 13 H 1.687184 1.070000 0.000000 14 H 3.424197 1.070000 1.852234 0.000000 15 H 4.529717 2.696908 3.697655 2.666900 0.000000 16 H 3.695947 4.311773 4.532903 5.209500 4.069763 17 S 3.653189 3.674365 4.077905 4.445655 3.726800 18 O 3.952740 2.840469 3.616698 3.261275 2.460986 19 O 5.276773 4.918773 5.526785 5.489193 4.071686 16 17 18 19 16 H 0.000000 17 S 2.453072 0.000000 18 O 3.498730 1.730000 0.000000 19 O 3.183119 1.670000 2.285614 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 -1.040961 1.290102 0.633604 2 1 0 -1.801071 2.040576 0.696223 3 6 0 0.236926 1.636241 0.268563 4 6 0 1.237405 0.638126 0.113339 5 6 0 0.900334 -0.721326 0.340189 6 6 0 -0.430731 -1.050047 0.717449 7 6 0 -1.377739 -0.066496 0.860225 8 1 0 -2.376667 -0.296069 1.167369 9 6 0 1.886594 -1.705072 0.187039 10 1 0 1.650312 -2.735264 0.353704 11 1 0 2.879315 -1.425033 -0.097534 12 6 0 2.549425 0.961235 -0.258313 13 1 0 3.283445 0.190507 -0.368276 14 1 0 2.818084 1.982170 -0.432713 15 1 0 0.595765 2.329839 1.000039 16 1 0 -0.373392 -1.568783 1.651540 17 16 0 -0.671387 -0.764050 -0.646539 18 8 0 -0.233599 0.900270 -0.823404 19 8 0 -2.229041 -0.173985 -0.526384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1204394 1.3312649 1.0067805 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.967131955624 2.437938688433 1.197337370184 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 H2 Shell 2 S 6 bf 5 - 5 -3.403531200022 3.856129952365 1.315671258768 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 C3 Shell 3 SP 6 bf 6 - 9 0.447725451350 3.092046736703 0.507511161699 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 10 - 13 2.338356371350 1.205882605716 0.214178824012 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 1.701384082894 -1.363107806175 0.642863339638 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 18 - 21 -0.813963104639 -1.984301982295 1.355782335177 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 -2.603548720155 -0.125658811733 1.625588805450 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 -4.491249997275 -0.559489336675 2.206008588243 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 3.565146008449 -3.222119911542 0.353453399652 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 H10 Shell 10 S 6 bf 31 - 31 3.118636998714 -5.168898959702 0.668402974920 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 32 - 32 5.441117406838 -2.692921553881 -0.184312850877 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 C12 Shell 12 SP 6 bf 33 - 36 4.817715341051 1.816471831587 -0.488140629238 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.204812126204 0.360005526837 -0.695940033999 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 5.325406670502 3.745758332791 -0.817708871516 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 1.125832102545 4.402757836510 1.889799106728 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -0.705608051060 -2.964570095121 3.120958171535 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 S17 Shell 17 SPD 6 bf 41 - 49 -1.268737599693 -1.443845090678 -1.221781039879 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 O18 Shell 18 SP 6 bf 50 - 53 -0.441437545864 1.701263370354 -1.556007719934 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -4.212276867812 -0.328783164910 -0.994720948213 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 375.5596798495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.625986500230 A.U. after 50 cycles NFock= 49 Conv=0.80D-08 -V/T= 1.0178 ********************************************************************** 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 -- -1.45873 -1.18805 -1.13155 -1.00412 -0.99527 Alpha occ. eigenvalues -- -0.93838 -0.88895 -0.84947 -0.81671 -0.75873 Alpha occ. eigenvalues -- -0.69781 -0.66591 -0.65296 -0.61006 -0.59975 Alpha occ. eigenvalues -- -0.56076 -0.55248 -0.53537 -0.52267 -0.51001 Alpha occ. eigenvalues -- -0.48230 -0.46583 -0.44328 -0.44040 -0.38840 Alpha occ. eigenvalues -- -0.37846 -0.36921 -0.30922 -0.25558 Alpha virt. eigenvalues -- -0.04245 -0.03280 0.00806 0.01634 0.02574 Alpha virt. eigenvalues -- 0.06676 0.07176 0.07338 0.08089 0.11332 Alpha virt. eigenvalues -- 0.13816 0.14066 0.15696 0.16775 0.16908 Alpha virt. eigenvalues -- 0.17442 0.19014 0.19773 0.19956 0.20183 Alpha virt. eigenvalues -- 0.20789 0.21100 0.21366 0.21981 0.22253 Alpha virt. eigenvalues -- 0.24562 0.25102 0.26309 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.45873 -1.18805 -1.13155 -1.00412 -0.99527 1 1 C 1S 0.18894 0.28265 -0.22863 -0.35317 0.12959 2 1PX 0.04341 0.17133 0.04302 -0.01651 -0.04334 3 1PY -0.11228 0.03699 0.05963 0.01021 -0.01652 4 1PZ -0.04032 -0.08645 0.03061 -0.09851 0.06066 5 2 H 1S 0.04045 0.08223 -0.09576 -0.15041 0.07139 6 3 C 1S 0.13770 0.45485 -0.03395 -0.15616 0.11714 7 1PX -0.04533 -0.07824 0.11619 0.09403 0.09965 8 1PY -0.09837 -0.15876 -0.02221 -0.05828 0.01822 9 1PZ -0.01508 -0.08747 0.00096 -0.15985 0.10903 10 4 C 1S 0.13073 0.28090 0.23834 0.09338 0.33862 11 1PX -0.09189 -0.12941 0.01599 0.03311 0.14981 12 1PY -0.04049 0.08201 -0.12110 -0.04224 -0.00935 13 1PZ 0.00286 -0.01603 0.00165 -0.07691 0.02427 14 5 C 1S 0.23582 0.02122 0.45571 0.03897 0.15445 15 1PX -0.14472 0.05185 -0.00119 0.08388 0.22015 16 1PY 0.02724 0.11889 -0.03193 0.02524 0.05878 17 1PZ -0.01939 -0.01698 -0.02723 -0.08501 -0.01183 18 6 C 1S 0.41879 -0.20311 0.19674 -0.19911 -0.14063 19 1PX -0.03704 0.06962 0.22741 0.03553 -0.01684 20 1PY 0.13233 0.02397 -0.04394 -0.05583 0.01481 21 1PZ -0.13786 0.05232 -0.04863 -0.13185 0.04892 22 7 C 1S 0.35096 -0.08904 -0.25296 -0.28597 0.13487 23 1PX 0.11134 0.03444 0.10739 -0.09041 -0.12375 24 1PY -0.05596 0.15789 -0.07759 -0.07113 0.07965 25 1PZ -0.12820 0.03050 0.09674 -0.13691 -0.03618 26 8 H 1S 0.09755 -0.05983 -0.13693 -0.09776 0.11125 27 9 C 1S 0.04167 -0.01430 0.27653 0.08030 0.25269 28 1PX -0.04171 0.01760 -0.09591 0.00663 0.01792 29 1PY 0.02334 0.01497 0.09064 0.02920 0.07882 30 1PZ -0.00041 -0.00434 0.00661 -0.01769 0.00102 31 10 H 1S 0.01687 -0.01507 0.10006 0.02073 0.07956 32 11 H 1S 0.00840 0.00530 0.10267 0.05070 0.15111 33 12 C 1S 0.01043 0.07767 0.11787 0.09523 0.33207 34 1PX -0.01852 -0.06582 -0.05363 -0.02844 -0.09053 35 1PY -0.00728 0.00056 -0.04593 -0.02612 -0.05245 36 1PZ 0.00196 0.00966 0.01666 -0.00421 0.04200 37 13 H 1S 0.00427 0.01874 0.06298 0.04940 0.15746 38 14 H 1S 0.00204 0.03152 0.02968 0.02915 0.11933 39 15 H 1S 0.02848 0.13056 -0.00505 -0.11090 0.10405 40 16 H 1S 0.10195 -0.06896 0.08145 -0.12330 -0.03886 41 17 S 1S 0.49677 -0.19907 0.02335 0.24472 -0.12738 42 1PX -0.00314 0.08931 0.26124 -0.07425 -0.12197 43 1PY 0.08766 0.10130 -0.10980 0.12506 -0.00733 44 1PZ 0.25590 -0.09547 0.04454 -0.09856 -0.03015 45 1D 0 0.03010 -0.02269 0.01651 -0.04279 -0.01897 46 1D+1 0.00769 0.00454 0.04033 0.00040 -0.01494 47 1D-1 0.00094 0.01636 -0.01858 -0.01253 0.01721 48 1D+2 0.00664 -0.01415 0.00225 0.01076 0.02595 49 1D-2 -0.00789 0.01529 0.01562 -0.00364 -0.01631 50 18 O 1S 0.17464 0.47144 -0.09259 0.44204 -0.40367 51 1PX -0.01310 0.08189 0.09861 0.02857 0.02310 52 1PY -0.07320 0.11162 -0.03857 -0.10884 0.03332 53 1PZ 0.11158 0.21770 -0.03596 -0.07018 0.01145 54 19 O 1S 0.14988 -0.14579 -0.39348 0.43212 0.40784 55 1PX 0.13802 -0.06623 -0.12799 0.10562 0.03734 56 1PY -0.02477 0.05114 0.00532 -0.05187 0.00212 57 1PZ 0.07142 -0.03489 -0.09357 -0.05724 0.07907 6 7 8 9 10 O O O O O Eigenvalues -- -0.93838 -0.88895 -0.84947 -0.81671 -0.75873 1 1 C 1S 0.25277 -0.10433 -0.23969 0.03614 0.20478 2 1PX -0.08238 -0.17185 0.12555 0.08332 -0.09055 3 1PY -0.01156 -0.21519 0.06161 0.14072 0.12664 4 1PZ -0.02757 0.03373 -0.04703 -0.06414 -0.03253 5 2 H 1S 0.13897 -0.05827 -0.13401 0.03492 0.18667 6 3 C 1S -0.14111 -0.29722 0.17946 0.14765 -0.13977 7 1PX -0.24215 0.06905 0.06374 -0.06782 -0.19851 8 1PY 0.02940 -0.08738 0.00076 0.13721 0.07402 9 1PZ -0.02051 -0.14656 -0.12360 -0.00279 -0.02534 10 4 C 1S -0.31547 0.09501 -0.04226 -0.15143 -0.10504 11 1PX -0.02363 0.15150 -0.08543 0.18648 0.21921 12 1PY -0.15600 -0.04847 0.14304 0.23033 -0.05558 13 1PZ 0.01127 -0.07782 0.00898 -0.07154 -0.03692 14 5 C 1S 0.19495 -0.05858 -0.01636 -0.30890 0.09864 15 1PX 0.14584 0.10334 -0.02133 0.06223 -0.16756 16 1PY -0.24686 0.07679 -0.14501 -0.21725 -0.07626 17 1PZ 0.00157 0.00445 0.13755 -0.04187 0.10304 18 6 C 1S -0.07842 0.03026 0.30447 0.04093 0.20895 19 1PX 0.11697 -0.17448 -0.04315 -0.21725 0.24552 20 1PY -0.03984 0.09974 -0.11538 -0.11151 -0.12301 21 1PZ 0.03014 0.18141 0.27409 -0.11891 0.11169 22 7 C 1S 0.05747 0.38758 0.03498 -0.07806 -0.15039 23 1PX -0.06065 -0.05804 -0.03063 0.04788 0.06266 24 1PY 0.17416 -0.03807 -0.29074 -0.12250 0.09492 25 1PZ -0.00733 0.10711 0.08407 -0.04201 0.01521 26 8 H 1S 0.03960 0.22083 0.09307 -0.06594 -0.10126 27 9 C 1S 0.50057 0.02023 0.13204 0.24254 -0.26526 28 1PX -0.05445 0.06598 -0.02471 0.11182 -0.10879 29 1PY 0.01448 0.02665 -0.06135 -0.12074 0.07605 30 1PZ 0.01755 -0.00785 0.04763 -0.03086 0.03685 31 10 H 1S 0.23373 -0.01126 0.10558 0.16632 -0.15460 32 11 H 1S 0.20051 0.06124 0.02885 0.17961 -0.15694 33 12 C 1S -0.23613 0.26092 -0.10264 0.32861 0.37315 34 1PX 0.10894 -0.01868 -0.00428 0.07150 0.10021 35 1PY -0.04109 -0.04021 0.04438 0.04406 0.01415 36 1PZ -0.02603 0.00024 -0.00346 -0.01816 -0.01907 37 13 H 1S -0.04024 0.13799 -0.06401 0.18799 0.20282 38 14 H 1S -0.11541 0.10000 -0.02602 0.19262 0.20530 39 15 H 1S -0.09732 -0.18823 0.05861 0.11318 -0.07378 40 16 H 1S -0.00095 0.06382 0.28650 -0.00818 0.18603 41 17 S 1S -0.08772 -0.20769 -0.30663 0.25242 -0.09008 42 1PX 0.02587 0.03555 -0.09018 -0.10486 0.04324 43 1PY 0.04995 0.09226 -0.12829 -0.10750 -0.01823 44 1PZ -0.05075 0.00290 0.07247 0.04170 0.00222 45 1D 0 -0.02193 0.01321 0.02411 0.02265 -0.00211 46 1D+1 0.00372 -0.03562 -0.00813 -0.02101 0.03860 47 1D-1 0.00252 0.01350 -0.00691 -0.02220 -0.01940 48 1D+2 -0.00644 -0.02745 0.01933 -0.01169 -0.00029 49 1D-2 -0.01138 0.01973 -0.00726 -0.01150 -0.01402 50 18 O 1S 0.19224 0.33069 0.14332 0.05705 0.12544 51 1PX -0.14116 0.01475 0.13976 -0.07752 -0.14335 52 1PY 0.01870 -0.05135 0.26672 0.10466 0.07283 53 1PZ -0.00203 -0.08933 0.04418 -0.00644 -0.05290 54 19 O 1S 0.06109 -0.29698 0.31892 -0.27306 0.22432 55 1PX -0.00626 -0.04038 -0.10976 0.10146 -0.08357 56 1PY 0.06227 0.05480 -0.05539 -0.08822 0.06078 57 1PZ 0.03143 0.14114 0.04112 -0.04715 -0.09320 11 12 13 14 15 O O O O O Eigenvalues -- -0.69781 -0.66591 -0.65296 -0.61006 -0.59975 1 1 C 1S -0.01819 -0.00081 0.04359 0.19416 -0.00043 2 1PX 0.22459 0.11018 -0.03866 -0.29579 -0.04656 3 1PY -0.13263 0.14110 0.31195 0.13522 -0.17445 4 1PZ -0.01814 -0.18807 0.07156 0.08140 -0.13117 5 2 H 1S -0.16753 -0.00133 0.18867 0.31020 -0.06980 6 3 C 1S -0.04786 -0.06187 0.08715 -0.15958 -0.03144 7 1PX -0.08724 -0.31099 0.00803 0.04464 0.05861 8 1PY -0.05632 -0.05717 0.23753 -0.18786 -0.09093 9 1PZ 0.16199 -0.20950 0.21739 -0.18481 -0.12129 10 4 C 1S -0.01770 -0.00041 0.08064 0.22253 0.11930 11 1PX 0.01524 0.05710 0.08204 0.00443 0.13273 12 1PY -0.10244 -0.27884 -0.13638 0.02264 0.13036 13 1PZ 0.11279 -0.02063 0.07648 -0.10963 0.03598 14 5 C 1S -0.05379 0.09235 0.09280 -0.17864 0.07455 15 1PX 0.06996 0.20132 0.21909 -0.04597 0.18917 16 1PY 0.14702 0.15334 0.08702 0.16553 -0.19446 17 1PZ 0.13720 -0.07073 0.00060 -0.03739 0.13195 18 6 C 1S 0.05978 -0.00924 0.02285 0.11640 -0.04258 19 1PX -0.08545 -0.21399 -0.14819 -0.09847 0.03915 20 1PY 0.21080 0.03264 -0.12974 -0.17552 -0.17429 21 1PZ 0.30697 -0.12841 0.19959 0.09954 0.13106 22 7 C 1S -0.03925 -0.05305 -0.01025 -0.11066 -0.00242 23 1PX 0.45762 0.00994 -0.13571 0.11288 0.00910 24 1PY -0.04409 -0.21207 -0.21486 0.07146 0.12848 25 1PZ -0.02746 -0.10062 0.13393 0.07208 -0.15385 26 8 H 1S -0.28951 -0.02548 0.12675 -0.12562 -0.08506 27 9 C 1S 0.07445 -0.07913 -0.05594 0.05372 -0.01642 28 1PX 0.17023 0.05746 -0.03021 0.20201 -0.34690 29 1PY -0.00700 0.25568 0.21322 -0.20580 0.04824 30 1PZ 0.02381 -0.04360 0.01446 -0.04467 0.16325 31 10 H 1S 0.02289 -0.20877 -0.15192 0.13583 0.02599 32 11 H 1S 0.13653 0.04972 -0.02180 0.11476 -0.26827 33 12 C 1S 0.00741 -0.03676 -0.12352 -0.09927 -0.01925 34 1PX 0.06748 0.03343 -0.10352 -0.23185 -0.23309 35 1PY -0.06667 -0.18609 -0.10343 -0.07696 0.10594 36 1PZ 0.02376 -0.00058 0.06924 0.02350 0.08381 37 13 H 1S 0.07087 0.08099 -0.06758 -0.11324 -0.19883 38 14 H 1S -0.02577 -0.12006 -0.14076 -0.14181 0.00293 39 15 H 1S -0.01387 -0.20445 0.24006 -0.22966 -0.09371 40 16 H 1S 0.10752 -0.09190 0.15540 0.16636 0.10991 41 17 S 1S -0.09625 -0.06616 0.14668 0.10970 0.05429 42 1PX -0.15113 -0.11004 -0.08591 -0.04956 -0.25601 43 1PY 0.23978 -0.18236 0.06830 -0.10237 0.00163 44 1PZ -0.07676 0.14480 -0.14041 -0.02502 -0.05096 45 1D 0 -0.01461 0.03774 -0.03103 -0.00144 -0.04603 46 1D+1 -0.00969 -0.01807 -0.03003 0.00514 -0.01927 47 1D-1 0.03372 0.01501 -0.03066 -0.01863 0.01560 48 1D+2 -0.01441 0.02681 -0.00400 0.00576 0.02055 49 1D-2 0.00180 -0.01188 0.01210 0.01014 -0.05514 50 18 O 1S -0.05232 -0.11099 0.20721 -0.05660 -0.06004 51 1PX -0.19862 -0.02508 -0.11222 0.19702 -0.14968 52 1PY -0.16922 0.34344 -0.13857 0.02778 0.13853 53 1PZ 0.04375 0.22177 -0.28895 0.01128 0.09979 54 19 O 1S 0.04634 -0.05900 -0.09687 0.04761 -0.20760 55 1PX 0.12342 0.01956 0.08460 -0.01176 0.37344 56 1PY -0.01574 -0.09861 -0.11417 -0.04128 -0.04668 57 1PZ -0.27578 0.07313 -0.05094 -0.20153 -0.00713 16 17 18 19 20 O O O O O Eigenvalues -- -0.56076 -0.55248 -0.53537 -0.52267 -0.51001 1 1 C 1S -0.00619 -0.06799 -0.02588 -0.03056 -0.02420 2 1PX -0.18045 -0.01872 -0.17927 -0.24785 0.07524 3 1PY 0.14828 0.11874 -0.19799 0.20144 -0.15270 4 1PZ -0.04578 -0.25104 0.00364 0.04634 0.09269 5 2 H 1S 0.16330 0.02571 -0.02200 0.22103 -0.14030 6 3 C 1S -0.03948 -0.00877 0.06215 0.01457 0.01169 7 1PX 0.08769 -0.02079 0.24334 0.14149 -0.02641 8 1PY 0.22037 -0.00706 0.10410 0.00130 0.08212 9 1PZ -0.00526 0.06869 -0.05162 -0.14581 -0.00274 10 4 C 1S 0.06877 0.09189 -0.04658 -0.07973 0.04790 11 1PX 0.20545 0.00689 -0.00039 -0.30168 0.14813 12 1PY 0.03917 -0.07331 0.17868 -0.02699 -0.05870 13 1PZ 0.02625 0.13778 0.02753 0.06095 0.16193 14 5 C 1S 0.02930 -0.04487 -0.03891 0.14468 0.02971 15 1PX -0.01330 -0.19340 -0.00384 -0.06438 -0.18324 16 1PY 0.00992 0.22575 -0.12434 0.08271 0.13135 17 1PZ 0.06023 0.14605 0.06501 0.18125 0.22408 18 6 C 1S 0.04746 0.04608 0.10118 -0.06328 -0.02548 19 1PX -0.08172 0.18475 0.10635 0.14801 0.24961 20 1PY 0.37838 -0.16577 -0.12717 0.25833 0.07804 21 1PZ -0.20666 0.06283 -0.04533 0.08682 -0.15019 22 7 C 1S 0.00128 -0.14266 -0.01632 0.00380 0.08560 23 1PX 0.24821 -0.27625 0.07268 -0.00727 -0.08438 24 1PY -0.13580 -0.08917 0.23939 -0.11285 0.17150 25 1PZ -0.20370 -0.29069 -0.17769 -0.04261 0.23373 26 8 H 1S -0.18043 0.05885 -0.14293 -0.00846 0.12461 27 9 C 1S 0.04051 -0.01683 -0.00211 0.02126 -0.04528 28 1PX -0.07566 0.22599 0.33096 0.06095 0.12760 29 1PY -0.11623 -0.25613 0.40961 0.03483 -0.19314 30 1PZ 0.06170 0.03240 -0.10075 0.08242 0.09016 31 10 H 1S 0.11363 0.14352 -0.35366 -0.01645 0.10671 32 11 H 1S -0.08147 0.09700 0.31482 0.04793 0.03050 33 12 C 1S -0.03577 -0.00175 -0.09360 0.01394 -0.00057 34 1PX -0.24708 0.00804 -0.01930 0.31365 -0.02992 35 1PY 0.05924 -0.08932 -0.08350 0.19787 -0.24506 36 1PZ 0.09713 0.06526 0.03318 -0.11486 0.13226 37 13 H 1S -0.18317 0.04614 0.02474 0.08135 0.09428 38 14 H 1S -0.03437 -0.06299 -0.10869 0.20875 -0.18125 39 15 H 1S 0.11163 0.01027 0.12531 -0.01234 0.04421 40 16 H 1S -0.23034 0.11946 0.06462 -0.07588 -0.11583 41 17 S 1S -0.25286 -0.07684 -0.03731 -0.03433 0.07531 42 1PX 0.02969 0.02593 -0.01399 -0.20292 -0.17250 43 1PY 0.05342 0.13256 -0.04541 0.07488 -0.19944 44 1PZ 0.18887 0.07221 0.08833 -0.05539 -0.04923 45 1D 0 0.08982 -0.02564 0.01955 -0.02954 0.00592 46 1D+1 -0.00423 -0.01261 0.00570 0.00663 0.06096 47 1D-1 0.01186 0.00177 -0.01215 0.04632 -0.00651 48 1D+2 -0.00554 -0.02973 -0.00747 0.09086 0.05971 49 1D-2 -0.01086 -0.01107 -0.03323 -0.02844 -0.03507 50 18 O 1S 0.13218 -0.04357 0.05988 -0.02869 0.11988 51 1PX -0.10844 -0.25607 0.01302 0.22517 -0.10854 52 1PY 0.14496 -0.10520 0.12160 0.10895 0.33386 53 1PZ -0.20728 0.11872 -0.09538 -0.04729 -0.18350 54 19 O 1S 0.04947 -0.12636 -0.01853 -0.12471 -0.02691 55 1PX -0.07843 0.14756 0.08502 0.34602 0.05511 56 1PY 0.12821 0.16001 0.16022 -0.19225 -0.26067 57 1PZ 0.07911 0.37310 0.07067 -0.01766 -0.17966 21 22 23 24 25 O O O O O Eigenvalues -- -0.48230 -0.46583 -0.44328 -0.44040 -0.38840 1 1 C 1S 0.00717 0.07165 -0.04848 -0.10446 0.02069 2 1PX 0.06038 -0.04321 -0.17337 -0.18621 0.24767 3 1PY 0.03538 -0.09280 0.12781 -0.11762 0.11958 4 1PZ -0.09217 0.15236 -0.16941 -0.21880 0.21290 5 2 H 1S -0.01265 0.02267 0.15810 -0.02612 -0.06711 6 3 C 1S -0.08174 -0.06431 0.00976 0.08261 -0.00294 7 1PX -0.08747 0.12058 0.18634 0.11372 -0.20659 8 1PY -0.10493 -0.19450 -0.22531 0.23997 -0.11209 9 1PZ 0.02566 0.19431 -0.03641 -0.16263 0.04917 10 4 C 1S 0.03459 0.05178 0.02538 0.00522 -0.00680 11 1PX 0.05657 -0.18724 -0.04409 -0.12459 0.04245 12 1PY 0.04403 -0.07381 0.28109 -0.19531 -0.01219 13 1PZ 0.15711 0.34399 0.20818 0.07780 -0.04207 14 5 C 1S 0.03781 -0.01394 -0.05268 0.05656 -0.02734 15 1PX -0.02357 0.23838 0.03522 0.07064 0.06979 16 1PY 0.07407 0.14798 -0.21997 0.23490 -0.00141 17 1PZ 0.09665 0.16388 0.20726 -0.17712 0.26616 18 6 C 1S 0.00463 0.04871 -0.00189 0.00207 0.03816 19 1PX 0.06225 -0.25000 -0.02275 -0.16533 -0.01653 20 1PY 0.03183 -0.27734 0.14268 -0.09110 -0.03628 21 1PZ -0.06776 -0.19653 -0.09881 0.03807 -0.14305 22 7 C 1S -0.00661 -0.08623 -0.00255 0.06059 0.00260 23 1PX -0.10691 0.06327 -0.06478 -0.00429 -0.09826 24 1PY -0.05597 0.11671 -0.17040 0.07590 -0.05060 25 1PZ 0.18252 -0.11860 0.19318 0.12316 0.04289 26 8 H 1S 0.13654 -0.12773 0.12464 0.02144 0.05523 27 9 C 1S 0.05654 -0.00156 0.01278 -0.01485 0.00201 28 1PX 0.26741 -0.06176 -0.07828 -0.05131 0.08437 29 1PY 0.14227 -0.03006 0.11316 -0.12373 0.03632 30 1PZ -0.02713 0.18582 0.15395 -0.08437 0.27595 31 10 H 1S -0.12389 0.06211 -0.05659 0.09619 -0.00936 32 11 H 1S 0.19261 -0.08790 -0.02709 -0.05834 0.00729 33 12 C 1S -0.01835 -0.00635 0.00094 -0.03006 0.01783 34 1PX -0.17512 0.27798 0.10811 0.17857 -0.05886 35 1PY 0.53684 0.10229 -0.24656 0.09810 0.02233 36 1PZ 0.09064 0.08314 0.14024 -0.04204 -0.00876 37 13 H 1S -0.35684 0.06907 0.18204 0.01751 -0.03432 38 14 H 1S 0.30726 0.11054 -0.17642 0.10036 0.01387 39 15 H 1S -0.10969 -0.01551 -0.08940 0.14580 -0.11660 40 16 H 1S -0.04495 0.01120 -0.11322 0.06290 -0.05154 41 17 S 1S 0.06362 -0.05479 0.05103 0.11698 0.01731 42 1PX 0.00209 -0.06980 0.01410 0.05073 -0.00664 43 1PY -0.04273 -0.21217 0.07646 -0.05216 0.01880 44 1PZ -0.02370 0.17266 -0.01561 -0.07390 0.02569 45 1D 0 0.00878 0.05325 0.02838 0.01667 0.04792 46 1D+1 0.03109 -0.03693 0.02670 0.01957 0.00494 47 1D-1 -0.01478 -0.05807 -0.01513 -0.00599 -0.04505 48 1D+2 -0.02201 -0.06571 -0.07093 -0.02072 -0.02607 49 1D-2 0.01071 0.03333 0.01606 -0.03647 -0.04006 50 18 O 1S -0.00214 0.14974 -0.05149 -0.03715 -0.00777 51 1PX -0.26834 -0.03460 -0.20925 -0.18598 0.31092 52 1PY 0.02281 -0.02380 -0.12636 0.25885 0.01050 53 1PZ 0.06560 -0.12790 0.25046 0.01847 -0.20499 54 19 O 1S 0.02116 0.01898 0.01934 0.02578 -0.00117 55 1PX -0.14861 -0.19863 -0.14988 0.03590 0.26312 56 1PY -0.06511 -0.09843 0.16165 0.48161 0.60169 57 1PZ -0.11509 0.12097 -0.24420 -0.29959 -0.10371 26 27 28 29 30 O O O O V Eigenvalues -- -0.37846 -0.36921 -0.30922 -0.25558 -0.04245 1 1 C 1S -0.02042 -0.05352 -0.04840 0.05807 -0.00626 2 1PX -0.05196 -0.11209 -0.04095 0.08843 -0.03028 3 1PY -0.05371 -0.07251 0.00759 0.01266 -0.01919 4 1PZ -0.09592 -0.03265 0.10940 -0.14761 0.05737 5 2 H 1S -0.01882 -0.00794 0.00394 -0.05952 0.02566 6 3 C 1S 0.05401 0.00484 -0.00761 0.11469 -0.03456 7 1PX -0.04602 0.01382 -0.09222 -0.05369 0.04994 8 1PY 0.20433 0.27384 0.16874 0.04142 -0.04047 9 1PZ -0.19524 -0.04644 -0.12946 -0.28006 0.07101 10 4 C 1S -0.06664 -0.06190 -0.10570 0.03188 -0.01043 11 1PX 0.07223 0.04232 0.22132 -0.05240 -0.00835 12 1PY -0.05656 -0.15841 -0.06660 0.10085 0.01573 13 1PZ -0.05697 -0.25139 0.31892 0.05036 -0.04988 14 5 C 1S -0.02852 0.00417 -0.01734 -0.02832 0.00902 15 1PX 0.14422 0.07968 0.00035 0.05479 -0.12057 16 1PY 0.07387 0.07602 -0.00123 0.01372 -0.04083 17 1PZ 0.34059 0.17839 -0.06599 -0.04886 -0.40036 18 6 C 1S -0.09006 0.06535 -0.01658 -0.02753 -0.02477 19 1PX 0.02018 -0.02389 0.00250 -0.03771 -0.09787 20 1PY 0.14085 -0.17932 -0.01692 -0.11626 -0.03056 21 1PZ 0.20637 -0.22176 0.02950 0.00142 0.01128 22 7 C 1S 0.01156 -0.01700 0.00679 -0.01312 0.01731 23 1PX 0.08749 -0.07343 0.00527 -0.05222 0.07791 24 1PY 0.05841 0.10299 0.03894 0.08424 -0.05338 25 1PZ -0.09799 0.11993 0.02442 -0.00653 0.13266 26 8 H 1S -0.05207 0.04879 -0.01504 0.03326 -0.05472 27 9 C 1S -0.00197 -0.00620 -0.00455 0.00684 -0.01264 28 1PX 0.09008 0.08334 -0.03135 0.01833 0.18087 29 1PY 0.02609 0.00395 -0.02554 0.01772 0.05287 30 1PZ 0.37940 0.27192 -0.15733 0.13937 0.62656 31 10 H 1S 0.01349 0.01671 0.00455 0.00472 -0.00346 32 11 H 1S -0.01601 -0.00799 -0.00431 -0.01204 0.00547 33 12 C 1S 0.00077 0.00360 0.01997 -0.02116 0.00108 34 1PX -0.02614 -0.09337 0.11241 0.08616 0.03418 35 1PY 0.00507 0.00622 0.07520 0.00863 0.01236 36 1PZ -0.00763 -0.19986 0.67325 0.12750 0.14125 37 13 H 1S -0.02073 -0.04247 -0.03961 0.02755 0.00093 38 14 H 1S 0.00355 0.02179 0.00644 -0.01054 -0.00561 39 15 H 1S 0.05668 0.18584 0.06309 -0.16474 0.03290 40 16 H 1S 0.03864 -0.02554 0.02099 0.05740 0.00705 41 17 S 1S 0.37842 -0.19613 -0.00720 0.03583 -0.08152 42 1PX 0.14348 -0.12645 0.05659 0.17007 0.35250 43 1PY -0.11560 0.17473 0.06208 0.58614 -0.09439 44 1PZ -0.26076 0.32523 0.07407 0.22787 -0.06513 45 1D 0 0.02428 -0.01078 -0.03997 0.02242 -0.07923 46 1D+1 -0.06784 0.04351 -0.00010 -0.00558 0.00312 47 1D-1 0.09379 -0.08227 0.01576 -0.09569 0.01746 48 1D+2 -0.07895 -0.03314 0.02414 0.06333 0.12769 49 1D-2 0.07336 0.03426 0.01142 0.00906 -0.07875 50 18 O 1S -0.06208 0.01866 0.03375 -0.20234 0.02540 51 1PX 0.15125 0.07636 0.36413 0.01124 -0.14549 52 1PY -0.00266 -0.25684 -0.12599 0.14382 0.08181 53 1PZ 0.08564 0.34672 0.27554 -0.42112 0.08591 54 19 O 1S 0.01697 -0.02001 0.01181 -0.01956 0.09333 55 1PX -0.35318 0.00383 0.09905 -0.15162 0.28173 56 1PY -0.00088 -0.16093 0.00391 -0.18467 -0.09443 57 1PZ 0.23866 -0.23615 -0.01580 -0.07486 0.08398 31 32 33 34 35 V V V V V Eigenvalues -- -0.03280 0.00806 0.01634 0.02574 0.06676 1 1 C 1S -0.10592 -0.03910 -0.00071 -0.01222 -0.07350 2 1PX 0.03217 -0.03140 0.02144 -0.07360 -0.15834 3 1PY 0.13068 0.00509 -0.02086 -0.04776 -0.08099 4 1PZ 0.43835 0.09576 0.60479 -0.12357 -0.11636 5 2 H 1S 0.01620 0.00242 0.00121 0.01378 0.01711 6 3 C 1S -0.00896 -0.09493 0.03847 -0.04061 -0.03998 7 1PX 0.06894 0.02524 0.04441 -0.03975 -0.07432 8 1PY 0.01431 -0.13364 0.05965 -0.05180 -0.17630 9 1PZ -0.10268 0.26863 -0.21101 0.11925 0.23000 10 4 C 1S -0.02221 -0.05399 -0.01266 -0.06193 -0.06095 11 1PX 0.03779 0.04585 0.03825 0.15582 0.14767 12 1PY 0.03890 -0.01981 -0.01286 0.03256 -0.12246 13 1PZ 0.07344 -0.02766 0.07555 0.35776 0.28327 14 5 C 1S -0.05145 -0.04209 0.06666 -0.05000 0.00704 15 1PX 0.12070 0.01502 -0.06411 0.11087 -0.14077 16 1PY 0.05202 -0.01190 0.00153 0.01123 -0.09461 17 1PZ 0.01584 -0.20480 0.03136 0.23991 -0.18499 18 6 C 1S -0.09594 -0.16514 0.05154 -0.05740 0.10172 19 1PX 0.04790 0.13289 -0.05995 -0.09275 -0.08838 20 1PY 0.09150 0.16060 -0.13779 -0.01089 -0.00268 21 1PZ 0.14461 0.29686 -0.12521 0.03983 -0.11551 22 7 C 1S -0.15880 -0.02737 0.06462 0.02877 -0.09873 23 1PX 0.06681 -0.21427 -0.07388 -0.05034 -0.00041 24 1PY 0.12464 -0.00478 -0.17762 -0.01363 0.03585 25 1PZ 0.39477 -0.36862 -0.38401 -0.04132 0.14425 26 8 H 1S -0.08164 0.08986 0.04142 0.00054 -0.05088 27 9 C 1S 0.01103 0.00524 -0.01532 -0.01834 0.01574 28 1PX -0.03721 0.04021 0.01272 -0.02349 0.01525 29 1PY -0.00263 0.01725 -0.01477 -0.03564 0.01952 30 1PZ -0.08300 0.15846 -0.01173 -0.17176 0.10761 31 10 H 1S 0.01092 0.00246 0.00061 -0.00134 -0.01086 32 11 H 1S -0.02413 -0.01678 0.01470 -0.00362 0.00724 33 12 C 1S -0.00962 0.01065 -0.00312 0.00961 0.02904 34 1PX -0.02503 -0.00929 -0.02216 -0.11702 -0.09897 35 1PY -0.01601 -0.00067 -0.00864 -0.04054 -0.03026 36 1PZ -0.16336 0.01766 -0.08467 -0.37552 -0.19978 37 13 H 1S 0.00130 -0.01377 -0.00049 -0.01033 -0.03081 38 14 H 1S -0.00493 0.00066 -0.00003 0.00186 0.02175 39 15 H 1S -0.01948 0.09078 -0.01619 0.04503 0.14808 40 16 H 1S 0.03154 0.08180 0.01360 -0.00117 0.05513 41 17 S 1S 0.19437 0.14139 -0.04419 0.01615 0.04788 42 1PX -0.01369 -0.09036 0.10039 0.57900 -0.26800 43 1PY 0.16121 -0.02281 0.21212 -0.01484 0.36053 44 1PZ 0.36242 0.39200 -0.32961 0.08696 -0.25216 45 1D 0 -0.07356 -0.08082 0.12368 -0.05984 0.20681 46 1D+1 0.00064 0.00364 -0.01233 -0.09447 0.09196 47 1D-1 0.01126 0.13728 -0.00525 0.02981 -0.06692 48 1D+2 -0.00305 0.05815 0.00391 0.11397 0.11124 49 1D-2 0.00133 0.01132 -0.04372 -0.10487 0.03021 50 18 O 1S 0.01775 0.06608 -0.01645 0.02561 -0.00520 51 1PX -0.22157 0.08216 -0.20565 0.15840 0.26214 52 1PY 0.16571 0.20192 0.11991 0.08403 0.21888 53 1PZ 0.18507 0.06134 0.20837 0.04848 0.09837 54 19 O 1S 0.04005 -0.08683 -0.03613 0.08056 -0.05068 55 1PX 0.04239 -0.23807 -0.09724 0.22459 -0.14063 56 1PY 0.10979 0.06382 -0.03810 -0.15603 0.04645 57 1PZ 0.34580 -0.33274 -0.16935 -0.14387 0.17413 36 37 38 39 40 V V V V V Eigenvalues -- 0.07176 0.07338 0.08089 0.11332 0.13816 1 1 C 1S -0.01470 0.00039 -0.06694 -0.35844 0.22390 2 1PX -0.02212 0.09688 0.07695 0.13116 0.40159 3 1PY 0.04852 0.12963 0.14966 0.52970 0.01511 4 1PZ 0.04264 0.00369 -0.02530 -0.06935 -0.10729 5 2 H 1S -0.10652 -0.05750 0.01026 0.03934 0.13208 6 3 C 1S 0.00252 0.06460 0.02384 -0.08751 -0.06254 7 1PX -0.03219 -0.06872 0.04158 0.03582 0.58080 8 1PY -0.00847 0.22608 0.01609 -0.04340 -0.09718 9 1PZ 0.03563 -0.26765 -0.05575 0.13136 -0.12700 10 4 C 1S -0.02185 0.05617 0.00120 0.05909 -0.17212 11 1PX -0.05696 0.05091 0.07985 -0.07071 0.29150 12 1PY 0.05640 0.13097 0.05309 -0.08616 -0.18767 13 1PZ -0.15851 0.47483 0.12419 -0.06728 -0.02395 14 5 C 1S 0.01809 0.10884 -0.28253 0.02002 0.21371 15 1PX -0.08390 -0.26785 0.46582 -0.10263 0.04524 16 1PY 0.06640 -0.02189 0.13184 -0.10612 -0.14114 17 1PZ 0.10390 -0.22674 -0.27371 0.09406 0.00067 18 6 C 1S 0.22774 -0.04618 0.24366 -0.07195 0.00190 19 1PX -0.40750 -0.15734 0.40746 -0.09379 -0.13806 20 1PY 0.42159 0.04599 0.22266 -0.15808 0.04513 21 1PZ 0.00014 0.10609 -0.21549 -0.02846 0.02452 22 7 C 1S -0.29662 0.03849 0.04271 0.36363 -0.14998 23 1PX -0.40315 -0.05126 0.03774 0.21514 0.02656 24 1PY 0.38951 0.16568 0.14482 0.45480 0.05793 25 1PZ -0.03589 -0.07720 -0.07805 -0.09561 -0.01419 26 8 H 1S -0.03071 -0.01618 0.14072 0.05259 0.18085 27 9 C 1S 0.06869 0.03063 0.00239 -0.01130 -0.12955 28 1PX -0.09204 -0.01014 0.04620 -0.00833 0.17271 29 1PY 0.07069 0.05240 0.01704 -0.02383 -0.15769 30 1PZ -0.03133 0.16459 0.04904 -0.01610 -0.02629 31 10 H 1S 0.00557 -0.01020 0.04677 -0.03161 -0.00318 32 11 H 1S 0.00272 0.03787 -0.10942 0.03931 -0.01381 33 12 C 1S 0.01463 0.00186 -0.04869 0.01130 -0.04411 34 1PX 0.00642 -0.09829 0.06922 -0.01038 0.08888 35 1PY 0.00651 -0.03093 0.00530 0.00196 -0.00102 36 1PZ 0.11548 -0.30755 -0.11231 0.05449 -0.04278 37 13 H 1S 0.00889 0.02817 -0.01124 -0.00085 -0.05920 38 14 H 1S -0.01310 -0.00928 0.00161 0.01325 0.00909 39 15 H 1S -0.00402 -0.17511 -0.06303 -0.00447 -0.00879 40 16 H 1S 0.18797 -0.01558 0.25448 0.00134 0.00278 41 17 S 1S -0.04517 -0.06504 -0.06467 0.00978 -0.00153 42 1PX 0.09184 -0.18998 0.01982 0.03687 -0.02586 43 1PY -0.02455 -0.19726 -0.05224 0.06456 0.00668 44 1PZ -0.08747 0.07335 -0.11294 -0.05663 -0.01001 45 1D 0 0.12857 -0.12407 0.14947 0.03455 -0.00082 46 1D+1 0.02864 0.02643 0.09023 -0.04710 0.00006 47 1D-1 -0.03116 0.02501 -0.00177 0.06968 -0.00344 48 1D+2 0.03006 -0.07111 -0.05495 0.01149 0.02813 49 1D-2 0.02211 0.09966 -0.04100 -0.06240 0.00309 50 18 O 1S -0.00158 0.02188 0.00782 0.01569 0.00819 51 1PX -0.07050 0.03174 0.00779 -0.02382 0.05504 52 1PY 0.00475 -0.28253 -0.08136 0.09861 -0.00390 53 1PZ 0.02242 -0.06095 0.01584 0.09244 0.01229 54 19 O 1S 0.00384 -0.02308 0.00629 -0.00031 -0.00456 55 1PX 0.09007 -0.03657 0.05510 -0.03807 0.01113 56 1PY -0.07339 0.04462 -0.04639 -0.03466 0.02001 57 1PZ -0.02787 -0.04845 -0.02023 -0.03093 0.01542 41 42 43 44 45 V V V V V Eigenvalues -- 0.14066 0.15696 0.16775 0.16908 0.17442 1 1 C 1S 0.07107 0.10806 -0.03119 0.16546 -0.30703 2 1PX 0.13934 0.09186 -0.19451 0.13100 -0.03224 3 1PY 0.01441 -0.07134 -0.03746 -0.01128 -0.18045 4 1PZ -0.06668 0.00213 0.04258 -0.04424 0.04545 5 2 H 1S 0.04523 0.01852 -0.10358 -0.02894 0.34447 6 3 C 1S -0.18094 -0.16154 -0.01389 -0.23072 0.34927 7 1PX 0.11992 0.06057 -0.23000 0.07174 -0.07612 8 1PY 0.07507 0.13806 0.08742 0.23061 -0.29527 9 1PZ 0.10951 -0.04831 0.07806 0.03584 -0.11715 10 4 C 1S -0.23887 0.24218 0.00513 0.16971 -0.22176 11 1PX 0.10259 -0.15027 -0.14323 -0.16180 0.12776 12 1PY 0.43019 -0.28531 0.24280 0.00361 -0.19307 13 1PZ -0.07721 0.07718 0.00394 0.03512 -0.02480 14 5 C 1S 0.09070 -0.43470 0.31980 -0.00943 -0.03741 15 1PX -0.14898 -0.22282 0.16643 -0.05004 -0.15869 16 1PY 0.57489 -0.07926 -0.12458 -0.14257 0.07280 17 1PZ 0.01157 0.05760 -0.01471 0.06755 0.04475 18 6 C 1S -0.07583 0.04603 -0.09232 -0.36077 -0.24007 19 1PX -0.01119 0.01727 -0.11910 -0.00894 -0.04291 20 1PY -0.13404 0.00388 0.02710 0.11209 0.06588 21 1PZ -0.06448 0.04694 -0.05892 -0.31923 -0.18117 22 7 C 1S -0.01330 -0.27431 -0.28705 0.10475 -0.02949 23 1PX 0.13974 0.21534 0.33906 -0.07435 0.12070 24 1PY -0.02695 0.00934 0.05414 -0.15889 0.00488 25 1PZ -0.00749 -0.05728 -0.07186 0.08859 -0.02536 26 8 H 1S 0.13896 0.43647 0.51545 -0.20533 0.11697 27 9 C 1S 0.13241 0.20944 -0.18148 -0.02876 0.04058 28 1PX -0.21446 -0.26081 0.20152 -0.04451 -0.08926 29 1PY 0.27602 0.15435 -0.21240 -0.08651 0.09783 30 1PZ 0.01048 0.05638 -0.03522 0.00275 0.00743 31 10 H 1S 0.14479 -0.10748 -0.00704 -0.09252 0.03146 32 11 H 1S 0.01082 0.06116 0.00010 0.09534 0.03749 33 12 C 1S -0.00309 -0.01238 0.03256 -0.01923 0.06425 34 1PX 0.00158 -0.02160 -0.06783 -0.02780 -0.07272 35 1PY 0.03212 -0.01678 0.01360 0.01632 -0.04469 36 1PZ -0.00274 0.00440 0.02082 0.01044 0.02412 37 13 H 1S 0.04787 -0.00303 0.06253 0.05516 -0.06696 38 14 H 1S -0.09263 0.06897 -0.04018 0.00960 0.03124 39 15 H 1S -0.03726 0.05553 -0.02396 -0.03301 0.04195 40 16 H 1S 0.05190 -0.08220 0.12907 0.58353 0.35298 41 17 S 1S 0.00498 0.00527 -0.01243 -0.00238 -0.04863 42 1PX -0.02265 0.04813 -0.03096 -0.01484 0.00831 43 1PY 0.04368 0.01117 0.00284 0.01800 -0.06767 44 1PZ -0.04450 0.01925 0.00412 0.02197 0.05257 45 1D 0 0.01866 0.02201 -0.01892 0.03233 -0.10575 46 1D+1 0.04354 -0.00093 -0.00555 0.01038 -0.00023 47 1D-1 0.06365 0.06229 0.05468 0.16667 0.04677 48 1D+2 0.08695 -0.01441 0.03869 0.07118 -0.14280 49 1D-2 0.02765 -0.05789 -0.00588 -0.02958 0.06130 50 18 O 1S 0.03001 0.00293 0.00726 0.03302 -0.06089 51 1PX 0.07960 0.01122 0.00952 0.03916 -0.07876 52 1PY 0.07666 0.05334 0.00055 0.04488 -0.08839 53 1PZ 0.07983 0.00714 0.00592 0.05603 -0.16436 54 19 O 1S -0.00404 0.00571 -0.00553 0.00085 0.00640 55 1PX -0.00941 0.05107 0.02555 -0.03223 0.03403 56 1PY 0.02480 -0.00010 0.02075 0.02402 -0.01223 57 1PZ 0.02160 0.01466 0.02864 0.00460 -0.01319 46 47 48 49 50 V V V V V Eigenvalues -- 0.19014 0.19773 0.19956 0.20183 0.20789 1 1 C 1S -0.29861 0.00651 -0.01311 0.01182 -0.09284 2 1PX 0.33859 0.03496 -0.01801 -0.00613 0.02245 3 1PY -0.33836 -0.01931 0.00845 -0.03478 -0.06639 4 1PZ -0.01410 -0.00430 0.00215 -0.00934 0.01456 5 2 H 1S 0.63234 0.02777 -0.00573 0.01107 0.10425 6 3 C 1S -0.09247 -0.03314 0.01762 0.00091 -0.11300 7 1PX -0.10385 0.00967 -0.01134 -0.00635 -0.21074 8 1PY 0.24604 0.03202 -0.07873 0.00472 -0.04832 9 1PZ 0.10392 -0.00656 -0.01678 0.02960 -0.05499 10 4 C 1S 0.07534 0.01943 -0.03187 -0.00651 0.44743 11 1PX -0.18575 -0.09869 0.12522 0.02668 0.40367 12 1PY 0.12522 -0.07568 0.04966 0.04046 0.16015 13 1PZ 0.03032 0.03789 -0.03117 0.00495 -0.11768 14 5 C 1S 0.03992 -0.03565 0.03107 0.07094 0.01463 15 1PX 0.10253 0.03483 0.10285 -0.04063 -0.09167 16 1PY -0.03997 -0.14083 0.08987 0.00605 -0.07753 17 1PZ -0.02492 -0.01261 -0.05895 -0.07888 0.03740 18 6 C 1S 0.11105 0.01873 0.05257 0.06198 -0.04319 19 1PX -0.01260 0.00698 0.04352 0.01253 -0.05313 20 1PY 0.00361 0.02446 0.01050 -0.08195 0.01939 21 1PZ 0.08224 0.01761 0.03261 -0.00155 -0.01516 22 7 C 1S -0.02614 -0.01951 -0.00063 -0.05882 -0.01633 23 1PX -0.10638 -0.02459 -0.01171 -0.06995 0.01620 24 1PY 0.05406 0.00530 0.01288 0.00655 0.01661 25 1PZ -0.00184 0.01363 -0.00134 0.10904 -0.00900 26 8 H 1S -0.05489 -0.00566 -0.00060 -0.02531 0.02147 27 9 C 1S -0.00711 -0.49952 -0.19821 0.04038 -0.03163 28 1PX 0.03942 -0.03529 -0.45225 0.05850 0.04258 29 1PY -0.10032 0.36375 -0.33621 -0.02288 0.08009 30 1PZ 0.00071 -0.02027 0.15832 0.00967 -0.02043 31 10 H 1S -0.07214 0.66391 -0.26766 -0.03627 0.09518 32 11 H 1S -0.01312 0.28466 0.64136 -0.06763 -0.01791 33 12 C 1S 0.02424 -0.04789 -0.13509 0.00737 -0.26929 34 1PX -0.07327 -0.12655 -0.01997 0.02802 0.53836 35 1PY 0.01196 0.03563 0.13444 -0.00197 0.15323 36 1PZ 0.02186 0.02831 -0.00927 -0.01027 -0.14723 37 13 H 1S 0.06510 0.09684 0.13953 -0.01548 -0.05256 38 14 H 1S -0.01568 0.05335 -0.02289 -0.01689 -0.10202 39 15 H 1S -0.13677 0.00371 0.04912 -0.01526 0.20188 40 16 H 1S -0.12544 -0.02772 -0.04987 -0.07559 0.04073 41 17 S 1S 0.01605 0.00204 -0.00059 -0.02517 -0.00248 42 1PX -0.00642 -0.00222 0.00354 -0.00018 -0.00798 43 1PY 0.01643 0.01281 -0.00186 0.08111 0.00010 44 1PZ -0.01757 0.01015 0.00231 0.03642 0.00183 45 1D 0 0.07062 0.04591 0.04624 0.32663 -0.05452 46 1D+1 0.02948 -0.06151 -0.04526 -0.36166 0.00275 47 1D-1 -0.02971 0.02848 -0.05202 0.64200 -0.01568 48 1D+2 0.08646 -0.05446 -0.09194 -0.50240 -0.02653 49 1D-2 -0.02911 -0.06495 0.01952 0.02971 -0.03168 50 18 O 1S 0.01583 -0.00056 -0.00774 -0.00600 -0.00859 51 1PX 0.02271 0.00550 0.00229 0.03044 0.00421 52 1PY 0.03622 0.00760 -0.00260 0.04220 -0.01450 53 1PZ 0.04204 0.00215 -0.00606 -0.03200 -0.00420 54 19 O 1S -0.00906 0.00053 0.00381 0.02396 -0.00352 55 1PX -0.01575 0.00207 0.02031 0.09846 -0.00954 56 1PY -0.00037 -0.00858 -0.01393 -0.06694 -0.00014 57 1PZ -0.00049 -0.00305 -0.00601 -0.03875 0.00131 51 52 53 54 55 V V V V V Eigenvalues -- 0.21100 0.21366 0.21981 0.22253 0.24562 1 1 C 1S 0.00701 0.03144 -0.01181 -0.00679 -0.00341 2 1PX -0.03894 0.14179 -0.01616 0.06085 -0.01562 3 1PY -0.00753 0.03520 0.00470 0.01392 0.00518 4 1PZ -0.00153 -0.01316 0.01262 0.00287 0.00093 5 2 H 1S -0.01953 0.03839 -0.00423 0.02376 -0.00688 6 3 C 1S 0.08450 -0.38964 0.03651 -0.12575 0.04045 7 1PX 0.01552 -0.09503 0.01639 -0.10475 -0.03402 8 1PY 0.02443 -0.17431 0.02250 -0.20269 -0.04658 9 1PZ 0.05233 -0.23727 0.05642 -0.29285 -0.10172 10 4 C 1S -0.01492 -0.05982 0.05204 -0.06119 -0.00291 11 1PX 0.03394 -0.18889 0.02395 -0.07142 0.01511 12 1PY -0.01251 0.10029 -0.03732 0.02901 -0.00028 13 1PZ -0.01625 0.06947 -0.01704 0.03027 -0.00440 14 5 C 1S 0.01541 0.05780 -0.05412 -0.01915 0.03209 15 1PX 0.02260 0.02828 0.06972 0.08580 -0.04443 16 1PY 0.01072 0.00452 -0.06570 0.03586 -0.01108 17 1PZ 0.03438 -0.03346 0.05303 0.01212 0.01625 18 6 C 1S 0.02146 -0.04012 0.07062 0.14548 -0.24044 19 1PX -0.10227 -0.00697 -0.02514 -0.00864 0.01983 20 1PY -0.03617 0.01930 -0.07167 -0.04266 -0.06764 21 1PZ 0.03354 0.03989 -0.02413 -0.06553 0.19257 22 7 C 1S -0.00495 0.04273 0.02686 -0.01647 0.02614 23 1PX -0.02209 -0.01790 0.00064 -0.04554 0.04245 24 1PY -0.02042 -0.00326 -0.00722 0.04001 -0.02420 25 1PZ -0.00380 -0.03508 -0.02476 0.04024 -0.00060 26 8 H 1S -0.03125 -0.01805 -0.00232 -0.03237 0.01483 27 9 C 1S -0.01388 0.01792 -0.05898 -0.00245 -0.00730 28 1PX -0.01884 0.06339 -0.01703 -0.01237 0.00086 29 1PY -0.02297 -0.01774 -0.00095 -0.02635 0.00585 30 1PZ -0.00080 -0.01154 -0.02006 -0.00109 -0.00418 31 10 H 1S -0.01175 -0.01019 0.03562 -0.01854 0.00753 32 11 H 1S 0.03114 -0.07396 0.04799 0.00745 0.01052 33 12 C 1S -0.00635 0.05921 -0.03206 0.01867 0.01754 34 1PX 0.01378 -0.15677 0.03295 -0.08799 0.02964 35 1PY 0.00366 -0.00930 0.00755 -0.00047 -0.03315 36 1PZ -0.00055 0.02653 -0.00618 0.01457 -0.00417 37 13 H 1S -0.00806 0.07913 -0.00330 0.04752 -0.05496 38 14 H 1S 0.00049 -0.01263 0.01461 0.00111 0.00932 39 15 H 1S -0.10408 0.52534 -0.06792 0.37677 0.05393 40 16 H 1S -0.04791 0.01011 -0.06009 -0.06043 -0.00595 41 17 S 1S 0.01199 -0.00113 -0.01399 -0.03364 0.03101 42 1PX 0.01159 0.05770 0.09277 -0.07898 0.04242 43 1PY 0.04123 -0.00048 0.03268 -0.02106 -0.14059 44 1PZ -0.00246 -0.00232 -0.02526 -0.01064 0.15773 45 1D 0 -0.12287 -0.02743 -0.08980 -0.10633 0.81545 46 1D+1 0.68992 0.23089 0.45631 -0.08189 0.25617 47 1D-1 0.28500 -0.21186 0.34961 0.46846 -0.07048 48 1D+2 -0.23165 -0.44486 0.11820 0.53567 0.21475 49 1D-2 -0.56061 0.13929 0.75081 -0.17421 -0.01492 50 18 O 1S 0.00574 -0.05954 0.00097 -0.04118 0.01089 51 1PX 0.04485 0.01456 -0.03133 -0.08128 -0.06230 52 1PY -0.01775 0.07504 0.07136 -0.18072 -0.16850 53 1PZ -0.02314 -0.04196 -0.01478 -0.10465 -0.02689 54 19 O 1S -0.00935 0.01764 0.02008 -0.02268 0.02112 55 1PX -0.05791 0.07886 0.09830 -0.10745 0.07670 56 1PY -0.03963 -0.05210 0.00500 0.06283 -0.01219 57 1PZ 0.04896 -0.00337 -0.00245 0.01012 -0.00655 56 57 V V Eigenvalues -- 0.25102 0.26309 1 1 C 1S -0.00149 -0.01085 2 1PX -0.02384 -0.01194 3 1PY 0.00565 -0.00246 4 1PZ 0.00131 0.00147 5 2 H 1S -0.01098 0.00179 6 3 C 1S 0.08254 0.01786 7 1PX 0.04110 -0.01530 8 1PY -0.03260 -0.01936 9 1PZ 0.00694 0.01504 10 4 C 1S -0.00588 0.02448 11 1PX 0.07070 0.13143 12 1PY -0.15052 0.06093 13 1PZ -0.00464 -0.04400 14 5 C 1S -0.04363 0.02568 15 1PX -0.03815 -0.02808 16 1PY -0.03331 0.02685 17 1PZ 0.01460 0.00629 18 6 C 1S -0.02248 -0.01528 19 1PX 0.00273 -0.00920 20 1PY -0.00320 -0.00627 21 1PZ 0.00913 0.00400 22 7 C 1S 0.00280 0.00096 23 1PX 0.00689 0.00576 24 1PY -0.00375 0.00082 25 1PZ -0.00039 -0.00041 26 8 H 1S 0.00224 0.00225 27 9 C 1S 0.08654 0.06282 28 1PX 0.07825 0.05033 29 1PY 0.03316 -0.00677 30 1PZ -0.02445 -0.01315 31 10 H 1S -0.00962 -0.02731 32 11 H 1S -0.18314 -0.13080 33 12 C 1S -0.10675 -0.56355 34 1PX -0.20739 -0.19240 35 1PY 0.57605 -0.20765 36 1PZ -0.00428 0.07883 37 13 H 1S 0.60034 0.38470 38 14 H 1S -0.39452 0.62868 39 15 H 1S -0.04110 -0.01513 40 16 H 1S 0.00560 0.00450 41 17 S 1S 0.00218 0.00068 42 1PX 0.00626 -0.00086 43 1PY -0.00940 -0.00335 44 1PZ 0.01293 0.00413 45 1D 0 0.04875 0.01813 46 1D+1 0.01758 0.00119 47 1D-1 -0.00166 -0.00317 48 1D+2 0.01744 -0.00143 49 1D-2 0.00326 -0.00330 50 18 O 1S 0.00217 0.00264 51 1PX -0.00623 -0.00008 52 1PY -0.01340 -0.00712 53 1PZ -0.00697 0.00424 54 19 O 1S 0.00172 0.00024 55 1PX 0.00526 0.00120 56 1PY -0.00099 -0.00062 57 1PZ -0.00104 -0.00043 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01500 1.08936 3 1PY 0.09810 -0.03068 0.97876 4 1PZ 0.12806 0.07199 -0.02653 0.74172 5 2 H 1S 0.57263 -0.58104 0.53490 0.02927 0.83592 6 3 C 1S 0.25055 0.39686 0.11718 -0.14554 -0.01436 7 1PX -0.43648 -0.53865 -0.20387 0.03267 0.01087 8 1PY -0.17063 -0.22294 0.05588 -0.08071 0.00451 9 1PZ 0.15935 0.28720 0.05957 0.37712 -0.00735 10 4 C 1S 0.02096 -0.00300 0.00170 -0.02191 0.04148 11 1PX -0.01211 0.01374 0.01068 0.02397 -0.04280 12 1PY 0.01662 -0.00465 0.00984 -0.03420 0.03759 13 1PZ -0.00526 0.00091 -0.00386 0.01284 0.01061 14 5 C 1S -0.03032 -0.01972 0.01538 -0.01335 0.00913 15 1PX 0.01937 -0.00534 -0.02908 -0.01411 -0.01188 16 1PY -0.01309 -0.02344 -0.01072 -0.03391 -0.00306 17 1PZ -0.01925 -0.00489 0.01711 0.04079 0.01142 18 6 C 1S -0.00417 -0.01270 0.01378 0.03928 0.03768 19 1PX -0.00725 0.00563 -0.01925 -0.00013 -0.03217 20 1PY -0.03333 -0.00492 0.04619 0.00312 0.05782 21 1PZ 0.01117 -0.00660 -0.01124 -0.07197 0.00968 22 7 C 1S 0.24700 -0.09884 -0.43918 0.12859 -0.02673 23 1PX 0.12844 0.05423 -0.18763 0.08850 -0.02056 24 1PY 0.45781 -0.17264 -0.60240 0.14425 -0.02802 25 1PZ -0.03680 0.04311 0.04437 0.19786 -0.01240 26 8 H 1S -0.01274 -0.00277 0.01549 -0.00429 -0.00325 27 9 C 1S 0.00514 0.00187 0.00018 -0.00133 0.00597 28 1PX -0.00557 0.00769 0.00700 -0.00342 -0.01200 29 1PY 0.00714 0.00487 -0.00029 0.00007 0.00398 30 1PZ 0.00846 0.02859 0.01232 -0.03264 -0.01871 31 10 H 1S -0.00122 -0.00305 -0.00189 -0.00666 -0.00125 32 11 H 1S -0.00319 0.00016 0.00420 0.00572 0.00151 33 12 C 1S 0.02085 0.03298 0.00885 0.00985 -0.00344 34 1PX -0.03467 -0.04710 -0.00904 0.00462 0.00702 35 1PY -0.00249 -0.00337 0.00211 0.00914 -0.00142 36 1PZ -0.02580 -0.00444 0.02713 0.07399 0.00065 37 13 H 1S -0.00521 -0.01147 -0.00224 -0.00747 0.00801 38 14 H 1S 0.00367 0.00527 -0.00007 0.00547 -0.00264 39 15 H 1S -0.02373 -0.00381 0.00822 0.05004 0.00934 40 16 H 1S 0.03403 -0.00812 -0.03843 -0.03865 -0.00326 41 17 S 1S 0.03367 0.01515 -0.02570 -0.11098 -0.00760 42 1PX 0.00619 0.05512 0.02948 -0.06078 -0.02449 43 1PY 0.07046 0.07700 0.01718 -0.27610 -0.02504 44 1PZ 0.03432 -0.00704 -0.04998 -0.04133 -0.01152 45 1D 0 0.00194 0.00624 0.01130 0.00137 0.00359 46 1D+1 -0.00557 -0.00617 -0.00029 0.00424 -0.00010 47 1D-1 -0.00516 -0.01863 -0.02868 -0.01864 0.00350 48 1D+2 -0.00456 0.01821 0.03039 0.03150 -0.00621 49 1D-2 -0.00170 -0.00527 0.00680 0.00730 0.01000 50 18 O 1S -0.02405 -0.01525 -0.03472 0.00926 0.02727 51 1PX -0.10769 0.03195 0.11397 0.58221 0.00078 52 1PY 0.06789 0.05143 0.00014 -0.23047 -0.04651 53 1PZ 0.01859 -0.05154 -0.13286 -0.35560 0.03609 54 19 O 1S -0.00443 0.00563 -0.00713 0.02146 -0.00062 55 1PX -0.03592 0.01447 0.03150 0.10087 -0.00434 56 1PY -0.02407 -0.02974 -0.00305 -0.07468 0.00516 57 1PZ 0.02378 0.01352 -0.02587 -0.03725 -0.01257 6 7 8 9 10 6 3 C 1S 1.05363 7 1PX 0.05224 0.95202 8 1PY 0.14311 -0.00396 1.12242 9 1PZ 0.00903 0.03826 -0.06713 0.96431 10 4 C 1S 0.24100 0.34674 -0.38332 0.01004 1.08020 11 1PX -0.27936 -0.25904 0.36909 -0.00015 0.02047 12 1PY 0.30585 0.37172 -0.28360 -0.03850 0.03503 13 1PZ 0.03895 0.11429 -0.15676 0.19433 0.03462 14 5 C 1S -0.01195 -0.00535 0.01999 0.01896 0.28163 15 1PX 0.00896 -0.01220 0.03676 -0.02970 0.11330 16 1PY -0.00508 -0.03113 0.04756 -0.00477 0.45107 17 1PZ -0.01475 0.01028 -0.03008 0.03476 -0.06838 18 6 C 1S -0.03805 0.01775 -0.00519 0.05019 -0.00318 19 1PX -0.00296 -0.01511 0.01450 -0.01004 -0.02500 20 1PY -0.01365 0.00657 0.01658 -0.02276 -0.02838 21 1PZ 0.03274 -0.01483 0.03055 -0.08452 0.00572 22 7 C 1S 0.00525 0.01191 0.02280 -0.01464 -0.02885 23 1PX -0.01736 0.01360 -0.00933 0.02814 -0.02475 24 1PY 0.01536 0.02394 0.05975 -0.05862 -0.01339 25 1PZ -0.00153 -0.02122 -0.00406 0.01388 -0.00713 26 8 H 1S 0.03711 -0.04143 -0.01323 -0.00769 0.00939 27 9 C 1S 0.01698 0.02159 -0.02531 -0.00211 -0.01008 28 1PX -0.01060 -0.03528 0.04018 -0.02436 -0.00449 29 1PY 0.02379 0.02280 -0.02325 -0.01207 -0.01942 30 1PZ 0.04077 -0.03711 0.04388 -0.10291 0.00139 31 10 H 1S -0.00426 -0.00931 0.01359 -0.00181 0.04587 32 11 H 1S 0.00231 0.00752 -0.01047 0.00576 -0.01617 33 12 C 1S -0.01845 -0.00991 -0.00022 -0.00858 0.29826 34 1PX 0.02285 -0.00147 -0.01512 -0.01380 -0.48854 35 1PY -0.01441 -0.00653 0.01515 -0.01932 -0.12519 36 1PZ 0.00400 -0.05994 0.05729 -0.12660 0.07507 37 13 H 1S 0.04232 0.04531 -0.04648 0.00522 -0.00877 38 14 H 1S -0.01396 -0.00880 0.01633 -0.00181 -0.01034 39 15 H 1S 0.56746 0.26395 0.64001 0.33855 -0.00841 40 16 H 1S 0.01849 -0.00837 0.01793 -0.03664 0.02705 41 17 S 1S 0.07188 -0.03677 0.03403 -0.13640 0.00900 42 1PX 0.05370 -0.04838 0.04134 -0.10305 0.02224 43 1PY 0.12050 -0.04977 0.08490 -0.22206 0.03770 44 1PZ 0.01793 -0.01446 0.05225 -0.07437 0.00852 45 1D 0 0.00246 0.00513 -0.00209 -0.00888 0.00006 46 1D+1 -0.00431 0.00276 0.00074 0.00076 0.00126 47 1D-1 0.00127 -0.00475 0.00255 -0.01827 -0.01238 48 1D+2 0.02424 -0.01657 0.02222 -0.07186 0.01004 49 1D-2 -0.00506 0.00188 0.00459 0.00381 0.00354 50 18 O 1S 0.03001 -0.05227 -0.08926 -0.11465 -0.02376 51 1PX 0.15267 0.00249 0.01553 -0.37046 0.03083 52 1PY 0.27750 -0.12565 0.07963 -0.50131 0.03220 53 1PZ 0.16981 -0.14017 -0.14708 -0.17999 -0.03718 54 19 O 1S -0.00232 -0.01137 -0.00618 0.01949 -0.00150 55 1PX -0.01486 -0.02251 -0.02496 0.05501 0.00122 56 1PY 0.00658 -0.02582 -0.02669 0.04296 -0.00539 57 1PZ -0.01451 -0.02916 -0.02521 0.09571 -0.01029 11 12 13 14 15 11 1PX 0.92391 12 1PY -0.00833 0.92628 13 1PZ -0.06257 0.02637 0.93410 14 5 C 1S -0.11698 -0.46319 0.08959 1.05989 15 1PX 0.06504 -0.17053 0.05448 0.06502 0.89752 16 1PY -0.16103 -0.58114 0.13430 0.03683 -0.01108 17 1PZ 0.05811 0.10223 0.21028 -0.01330 0.04206 18 6 C 1S 0.01247 0.00577 -0.00002 0.20537 -0.33723 19 1PX 0.02907 0.03953 -0.00208 0.44860 -0.56481 20 1PY 0.01106 0.02646 0.01104 0.15154 -0.21045 21 1PZ -0.01332 -0.01034 -0.00799 -0.05083 0.08408 22 7 C 1S 0.01820 0.00236 -0.02067 0.00559 0.00572 23 1PX 0.01747 0.00390 -0.01030 -0.01244 0.01534 24 1PY 0.01488 -0.02428 -0.01018 -0.00357 0.00091 25 1PZ 0.01360 -0.01296 0.00649 0.02247 -0.04223 26 8 H 1S -0.00754 0.00882 0.00309 0.03727 -0.05131 27 9 C 1S -0.00348 0.01031 0.00142 0.29559 0.33122 28 1PX 0.00043 -0.00539 -0.01021 -0.36604 -0.18813 29 1PY 0.01380 0.01631 -0.00797 0.34830 0.38850 30 1PZ -0.01043 -0.00217 -0.03531 0.03735 0.27858 31 10 H 1S -0.01069 -0.05891 0.00878 -0.00534 -0.02639 32 11 H 1S 0.00375 0.01920 -0.00145 -0.02177 0.01284 33 12 C 1S 0.44870 0.10749 -0.13145 -0.01680 0.00157 34 1PX -0.47820 -0.14921 0.38253 0.01585 -0.00519 35 1PY -0.13926 0.08278 0.11493 0.02714 -0.00459 36 1PZ 0.42360 0.08928 0.75824 -0.03360 0.03460 37 13 H 1S -0.00533 -0.01932 0.01003 -0.01884 -0.00648 38 14 H 1S -0.00907 0.02231 -0.00515 0.05112 0.01476 39 15 H 1S 0.01138 -0.00114 0.02341 0.03676 0.00937 40 16 H 1S -0.01445 -0.02835 -0.00819 0.03323 -0.03869 41 17 S 1S -0.01901 0.01989 0.00266 0.02533 -0.04993 42 1PX -0.03743 -0.00939 -0.04678 0.15607 -0.16841 43 1PY -0.07696 0.09272 -0.05882 -0.01626 0.00645 44 1PZ -0.00087 -0.02520 0.00855 0.06885 -0.08902 45 1D 0 0.00447 0.02566 0.01506 -0.01783 0.00721 46 1D+1 -0.00150 -0.00369 -0.00316 0.06294 -0.10463 47 1D-1 0.00708 -0.01714 -0.00083 0.01771 -0.01676 48 1D+2 -0.01598 -0.01030 -0.01221 0.06673 -0.07046 49 1D-2 -0.01089 -0.01919 -0.01192 -0.02423 0.03409 50 18 O 1S -0.01050 -0.04011 -0.02327 0.00074 -0.00330 51 1PX -0.13062 -0.01858 -0.25766 -0.02426 0.02795 52 1PY 0.00066 0.06176 0.08528 0.05628 -0.00469 53 1PZ -0.02374 -0.08293 -0.05672 -0.00982 -0.01963 54 19 O 1S 0.00261 -0.01230 -0.00553 0.02442 -0.02837 55 1PX 0.00330 -0.04865 -0.02151 0.06207 -0.06728 56 1PY 0.00951 -0.00420 0.01521 -0.03085 0.02658 57 1PZ 0.01595 -0.00204 0.00955 0.00117 -0.01930 16 17 18 19 20 16 1PY 1.02355 17 1PZ 0.01227 1.06180 18 6 C 1S -0.09327 0.13881 1.03191 19 1PX -0.16830 0.26360 -0.01995 1.06492 20 1PY 0.04447 0.12096 -0.13801 0.08802 1.26527 21 1PZ 0.04360 0.06840 0.02949 0.04847 0.01667 22 7 C 1S -0.00729 -0.01061 0.21033 -0.27697 0.40354 23 1PX 0.00437 0.00315 0.27689 -0.19973 0.44282 24 1PY 0.02217 -0.00170 -0.28029 0.32268 -0.32118 25 1PZ -0.00591 0.00027 0.01678 0.02461 -0.00423 26 8 H 1S -0.01189 0.01162 -0.01329 -0.00473 -0.01145 27 9 C 1S -0.34060 -0.04399 -0.01847 -0.01108 0.00860 28 1PX 0.40670 0.23317 0.03224 0.04251 0.01593 29 1PY -0.26367 0.02534 0.00098 -0.00486 -0.00038 30 1PZ 0.02239 0.81814 0.00559 0.02364 -0.01784 31 10 H 1S 0.01114 0.00469 -0.01275 -0.02033 -0.01287 32 11 H 1S 0.02029 -0.00531 0.03907 0.06587 0.02042 33 12 C 1S -0.00911 0.00261 0.01690 0.03225 0.01352 34 1PX 0.02330 -0.00052 -0.03705 -0.05657 -0.02256 35 1PY 0.02978 0.00024 -0.01204 -0.01766 -0.00623 36 1PZ -0.00937 0.01003 -0.02577 0.00516 -0.00276 37 13 H 1S -0.02115 0.00138 0.00201 0.00541 0.00217 38 14 H 1S 0.06043 -0.00741 -0.00520 -0.01324 -0.00591 39 15 H 1S 0.04372 0.00215 0.01611 0.00204 0.00431 40 16 H 1S -0.01184 0.03680 0.51306 -0.00047 -0.49658 41 17 S 1S 0.00858 -0.05724 0.12254 -0.07569 -0.01650 42 1PX -0.02519 -0.24936 0.04684 0.15945 0.04587 43 1PY 0.03977 -0.07374 -0.14630 0.04243 0.12974 44 1PZ 0.00379 -0.02321 0.49998 -0.19469 -0.18803 45 1D 0 0.00340 0.05347 0.09966 -0.09086 0.06146 46 1D+1 -0.01147 -0.00399 0.04278 0.11651 0.00054 47 1D-1 0.01219 0.01686 -0.06884 0.04363 0.18598 48 1D+2 -0.00101 -0.08646 -0.01429 0.08228 0.03964 49 1D-2 0.03456 0.01920 -0.01375 -0.04312 0.00818 50 18 O 1S -0.00393 0.04102 0.04310 -0.01074 -0.01833 51 1PX 0.01631 0.00609 -0.01751 -0.01463 0.00347 52 1PY 0.02834 -0.00370 0.03055 0.00997 0.03186 53 1PZ -0.01996 0.05234 -0.00029 0.02614 0.02848 54 19 O 1S -0.00817 -0.02285 0.01560 0.02410 0.01881 55 1PX -0.02417 -0.01188 -0.02562 0.12251 -0.02425 56 1PY 0.00030 0.04117 0.07095 -0.07937 0.00072 57 1PZ -0.00919 0.03149 -0.05851 0.05021 0.02765 21 22 23 24 25 21 1PZ 1.20683 22 7 C 1S 0.12793 1.06998 23 1PX 0.16362 -0.04530 0.99810 24 1PY -0.10806 0.04105 0.04254 1.00620 25 1PZ 0.07081 0.16337 -0.16833 -0.03908 0.93079 26 8 H 1S -0.01949 0.53558 -0.66282 -0.16186 0.39955 27 9 C 1S -0.00425 0.02536 0.02506 -0.02606 -0.00584 28 1PX -0.01832 -0.03937 -0.03878 0.04573 0.00850 29 1PY -0.00353 0.01499 0.01535 -0.01716 -0.00484 30 1PZ -0.07396 -0.02518 -0.04085 0.04596 -0.01294 31 10 H 1S 0.00125 0.00437 0.00307 0.00013 -0.00260 32 11 H 1S -0.00270 -0.00987 -0.00932 0.00687 0.00733 33 12 C 1S -0.00671 0.00324 0.00455 -0.00423 0.00478 34 1PX 0.01854 -0.00819 -0.00951 0.01099 -0.00438 35 1PY 0.00674 -0.00434 -0.00308 0.00457 0.00248 36 1PZ 0.02734 -0.00501 -0.00280 0.03158 0.02072 37 13 H 1S 0.00074 -0.00138 -0.00285 -0.00209 -0.00357 38 14 H 1S 0.00275 -0.00235 -0.00174 0.00149 0.00126 39 15 H 1S -0.01447 0.03401 0.02065 0.04458 0.00311 40 16 H 1S 0.62094 0.02813 0.04872 -0.03305 0.02316 41 17 S 1S -0.19411 0.05231 0.01110 -0.00335 -0.09121 42 1PX -0.02563 -0.09159 0.01249 0.07391 0.05846 43 1PY 0.16888 0.07546 -0.02323 0.04099 -0.10807 44 1PZ -0.58547 0.12383 0.03901 -0.04842 -0.18448 45 1D 0 -0.11211 0.04131 0.07303 -0.05310 -0.01191 46 1D+1 -0.08773 -0.03470 -0.01723 0.03719 0.09819 47 1D-1 0.13798 0.05514 0.07380 -0.02275 -0.06569 48 1D+2 0.01783 0.01206 -0.01889 -0.00333 0.00336 49 1D-2 0.01871 -0.01225 0.02067 -0.01185 0.02860 50 18 O 1S -0.05720 -0.00522 0.01634 -0.01494 0.02000 51 1PX 0.01832 0.00481 0.02751 0.02846 0.04425 52 1PY -0.02970 0.05857 0.01433 0.04400 0.00331 53 1PZ -0.01579 -0.00951 0.00759 -0.03078 0.02078 54 19 O 1S 0.00990 -0.00510 -0.05478 -0.00017 -0.13070 55 1PX 0.02535 0.08670 -0.11759 -0.04447 -0.28300 56 1PY -0.04867 0.05791 -0.05262 0.02778 -0.07734 57 1PZ 0.10815 0.18953 -0.28489 -0.08612 -0.73855 26 27 28 29 30 26 8 H 1S 0.76680 27 9 C 1S -0.00327 1.14505 28 1PX 0.01272 0.06476 1.06425 29 1PY -0.00059 -0.05276 0.05976 1.06862 30 1PZ 0.02408 -0.00256 -0.05689 -0.02561 0.94175 31 10 H 1S -0.00222 0.56874 -0.18212 -0.77102 0.13020 32 11 H 1S 0.00711 0.57034 0.73014 0.21186 -0.22020 33 12 C 1S 0.00361 -0.03723 -0.03120 -0.01729 0.00655 34 1PX -0.00680 -0.01806 -0.05141 -0.00730 -0.02897 35 1PY -0.00210 0.03480 0.02984 0.00482 -0.02503 36 1PZ -0.00457 0.00124 -0.03989 -0.01922 -0.17763 37 13 H 1S 0.00155 -0.00299 0.00405 0.01713 -0.00123 38 14 H 1S -0.00121 0.01397 0.00978 0.00687 -0.00104 39 15 H 1S -0.01001 -0.00423 -0.00655 -0.00703 -0.03321 40 16 H 1S -0.01109 -0.00688 0.00354 -0.00836 -0.02458 41 17 S 1S 0.03414 -0.00155 0.03136 0.01638 0.10852 42 1PX 0.00038 0.01611 -0.04203 0.00227 -0.09340 43 1PY 0.04685 0.00978 0.03158 0.02333 0.14356 44 1PZ 0.00372 -0.00181 0.03428 0.00671 0.07125 45 1D 0 -0.01695 -0.00222 0.02496 0.00499 0.06660 46 1D+1 0.01582 -0.01103 0.01108 -0.01200 -0.02951 47 1D-1 -0.03055 0.00118 -0.00939 -0.00726 -0.03860 48 1D+2 0.01141 -0.00011 -0.02534 -0.00925 -0.09357 49 1D-2 0.00196 -0.00490 0.01997 -0.00087 0.04867 50 18 O 1S -0.00518 -0.00002 -0.01169 -0.00386 -0.04613 51 1PX -0.04973 0.00069 0.02194 0.00999 0.09505 52 1PY -0.01013 -0.01041 -0.00242 -0.01262 -0.05510 53 1PZ 0.02320 0.00450 -0.02079 -0.00065 -0.07228 54 19 O 1S 0.02862 0.00280 -0.01273 -0.00209 -0.03950 55 1PX -0.03251 0.00379 -0.04404 -0.01530 -0.16012 56 1PY -0.00833 -0.00545 0.01752 0.00155 0.04229 57 1PZ 0.11576 -0.00874 0.00915 -0.00655 -0.01478 31 32 33 34 35 31 10 H 1S 0.84711 32 11 H 1S -0.01333 0.82466 33 12 C 1S 0.01428 0.00466 1.12109 34 1PX 0.00602 0.00454 0.07221 1.02722 35 1PY -0.01163 -0.02780 0.02121 -0.02011 1.14595 36 1PZ 0.00147 -0.00466 -0.00368 0.02997 0.01226 37 13 H 1S 0.00243 0.08472 0.57049 0.54121 -0.57758 38 14 H 1S 0.00033 -0.00163 0.57120 0.19863 0.76254 39 15 H 1S 0.00597 -0.00142 -0.00240 -0.00440 -0.00493 40 16 H 1S 0.00924 0.01217 -0.00165 0.00547 0.00324 41 17 S 1S 0.00116 0.00709 -0.00134 0.01834 0.00520 42 1PX 0.00418 0.00650 0.00208 0.02762 0.01153 43 1PY -0.00407 -0.00576 -0.00890 0.04912 0.00981 44 1PZ -0.00098 0.01087 -0.00081 0.02069 0.01057 45 1D 0 -0.00171 0.00274 -0.00106 -0.00343 -0.00456 46 1D+1 -0.00354 0.01197 0.00339 -0.00790 -0.00182 47 1D-1 0.00217 0.00074 0.00246 -0.00191 0.00040 48 1D+2 0.00020 0.00268 -0.00442 0.01636 0.00483 49 1D-2 0.00214 -0.00197 -0.00178 0.00466 0.00300 50 18 O 1S -0.00037 0.00200 0.01289 -0.01269 -0.00333 51 1PX 0.00103 -0.00315 -0.00288 0.05899 0.01209 52 1PY 0.00271 0.00336 -0.02254 0.03451 0.00159 53 1PZ -0.00486 0.00342 0.02700 -0.00693 0.00038 54 19 O 1S 0.00031 0.00166 0.00257 -0.00150 0.00121 55 1PX -0.00033 0.00607 0.00705 -0.00822 0.00187 56 1PY -0.00126 0.00052 0.00183 -0.00505 -0.00069 57 1PZ -0.00401 0.00653 0.00613 -0.00928 0.00073 36 37 38 39 40 36 1PZ 1.21623 37 13 H 1S -0.09511 0.84881 38 14 H 1S -0.12883 0.00061 0.83455 39 15 H 1S -0.02236 0.00614 0.01045 0.84621 40 16 H 1S 0.01584 0.00012 0.00325 -0.00353 0.72275 41 17 S 1S 0.06189 0.00487 -0.00183 -0.02927 0.04648 42 1PX 0.10378 0.00446 0.00090 -0.03952 0.01930 43 1PY 0.11860 0.01679 -0.01008 -0.09740 0.02284 44 1PZ 0.07581 -0.00119 0.00264 -0.00879 -0.01334 45 1D 0 -0.01782 0.00317 -0.00360 -0.01488 -0.03936 46 1D+1 -0.00840 0.00041 -0.00048 0.00365 -0.02784 47 1D-1 0.00415 -0.00197 0.00151 0.01418 -0.02390 48 1D+2 0.02495 0.00285 0.00148 -0.02824 -0.00878 49 1D-2 0.00418 -0.00143 0.00270 0.00907 0.00356 50 18 O 1S 0.02792 -0.00457 0.00417 0.10657 -0.01412 51 1PX 0.20378 0.00820 0.00044 -0.02350 0.00419 52 1PY -0.00993 0.01300 -0.00296 -0.10482 -0.03204 53 1PZ 0.10394 -0.01057 0.00665 0.09984 -0.02653 54 19 O 1S 0.00974 -0.00166 0.00131 0.00524 0.00975 55 1PX 0.01110 -0.00557 0.00545 0.02134 0.01071 56 1PY -0.00619 -0.00244 0.00132 0.01305 -0.00199 57 1PZ 0.00955 -0.00344 0.00049 0.01243 0.03125 41 42 43 44 45 41 17 S 1S 1.82921 42 1PX 0.08386 0.75791 43 1PY -0.11899 0.16670 1.41177 44 1PZ -0.28532 -0.00513 0.28346 0.93736 45 1D 0 -0.00911 0.05169 -0.06174 0.10318 0.05895 46 1D+1 -0.03319 0.00450 0.00138 0.04481 -0.00273 47 1D-1 0.04027 -0.00904 -0.10122 -0.16477 -0.01351 48 1D+2 -0.03309 -0.06843 0.05962 0.02435 -0.02128 49 1D-2 0.02350 0.07879 0.01495 -0.00795 0.00433 50 18 O 1S -0.03027 -0.02431 0.00989 -0.07513 -0.01395 51 1PX -0.02066 0.14061 -0.08498 0.05785 -0.01008 52 1PY -0.17793 -0.16729 -0.45551 0.00582 0.09503 53 1PZ -0.09822 -0.12158 -0.26887 0.06541 -0.08276 54 19 O 1S 0.02134 -0.21581 0.04885 -0.01630 -0.01373 55 1PX 0.10677 -0.64093 0.18395 0.01343 -0.12215 56 1PY -0.08317 0.35054 -0.05059 -0.13746 0.09251 57 1PZ -0.06742 0.17826 -0.19090 0.02444 0.01368 46 47 48 49 50 46 1D+1 0.04175 47 1D-1 -0.02080 0.07680 48 1D+2 0.01521 -0.00002 0.07880 49 1D-2 -0.01281 0.00244 -0.02903 0.03944 50 18 O 1S 0.00077 -0.01684 -0.06504 0.02165 1.96256 51 1PX -0.03138 0.02266 0.08126 0.04185 -0.03107 52 1PY 0.01858 0.02504 0.13674 -0.11619 -0.04587 53 1PZ 0.03044 0.10786 -0.10383 0.05330 -0.05749 54 19 O 1S 0.01390 0.00063 0.02814 -0.01671 0.00190 55 1PX 0.02194 0.01749 0.15518 -0.17717 0.00883 56 1PY 0.00557 0.00553 -0.16325 -0.08013 -0.00721 57 1PZ -0.14630 0.11906 -0.03077 0.03737 0.02990 51 52 53 54 55 51 1PX 1.49546 52 1PY -0.08467 1.33058 53 1PZ 0.06428 -0.33861 1.66455 54 19 O 1S 0.04883 0.00454 -0.00301 1.93721 55 1PX 0.11724 0.03493 0.01964 -0.17972 1.43146 56 1PY 0.01396 0.01553 -0.00313 0.05850 0.20213 57 1PZ 0.10533 -0.02988 -0.05769 -0.06995 -0.13698 56 57 56 1PY 1.84188 57 1PZ -0.10207 1.34484 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.08936 3 1PY 0.00000 0.00000 0.97876 4 1PZ 0.00000 0.00000 0.00000 0.74172 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83592 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.05363 7 1PX 0.00000 0.95202 8 1PY 0.00000 0.00000 1.12242 9 1PZ 0.00000 0.00000 0.00000 0.96431 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.08020 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 0.92391 12 1PY 0.00000 0.92628 13 1PZ 0.00000 0.00000 0.93410 14 5 C 1S 0.00000 0.00000 0.00000 1.05989 15 1PX 0.00000 0.00000 0.00000 0.00000 0.89752 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 1.02355 17 1PZ 0.00000 1.06180 18 6 C 1S 0.00000 0.00000 1.03191 19 1PX 0.00000 0.00000 0.00000 1.06492 20 1PY 0.00000 0.00000 0.00000 0.00000 1.26527 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.20683 22 7 C 1S 0.00000 1.06998 23 1PX 0.00000 0.00000 0.99810 24 1PY 0.00000 0.00000 0.00000 1.00620 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.93079 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.76680 27 9 C 1S 0.00000 1.14505 28 1PX 0.00000 0.00000 1.06425 29 1PY 0.00000 0.00000 0.00000 1.06862 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.94175 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 H 1S 0.84711 32 11 H 1S 0.00000 0.82466 33 12 C 1S 0.00000 0.00000 1.12109 34 1PX 0.00000 0.00000 0.00000 1.02722 35 1PY 0.00000 0.00000 0.00000 0.00000 1.14595 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.21623 37 13 H 1S 0.00000 0.84881 38 14 H 1S 0.00000 0.00000 0.83455 39 15 H 1S 0.00000 0.00000 0.00000 0.84621 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.72275 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.82921 42 1PX 0.00000 0.75791 43 1PY 0.00000 0.00000 1.41177 44 1PZ 0.00000 0.00000 0.00000 0.93736 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.05895 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.04175 47 1D-1 0.00000 0.07680 48 1D+2 0.00000 0.00000 0.07880 49 1D-2 0.00000 0.00000 0.00000 0.03944 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.96256 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.49546 52 1PY 0.00000 1.33058 53 1PZ 0.00000 0.00000 1.66455 54 19 O 1S 0.00000 0.00000 0.00000 1.93721 55 1PX 0.00000 0.00000 0.00000 0.00000 1.43146 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.84188 57 1PZ 0.00000 1.34484 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.08936 3 1PY 0.97876 4 1PZ 0.74172 5 2 H 1S 0.83592 6 3 C 1S 1.05363 7 1PX 0.95202 8 1PY 1.12242 9 1PZ 0.96431 10 4 C 1S 1.08020 11 1PX 0.92391 12 1PY 0.92628 13 1PZ 0.93410 14 5 C 1S 1.05989 15 1PX 0.89752 16 1PY 1.02355 17 1PZ 1.06180 18 6 C 1S 1.03191 19 1PX 1.06492 20 1PY 1.26527 21 1PZ 1.20683 22 7 C 1S 1.06998 23 1PX 0.99810 24 1PY 1.00620 25 1PZ 0.93079 26 8 H 1S 0.76680 27 9 C 1S 1.14505 28 1PX 1.06425 29 1PY 1.06862 30 1PZ 0.94175 31 10 H 1S 0.84711 32 11 H 1S 0.82466 33 12 C 1S 1.12109 34 1PX 1.02722 35 1PY 1.14595 36 1PZ 1.21623 37 13 H 1S 0.84881 38 14 H 1S 0.83455 39 15 H 1S 0.84621 40 16 H 1S 0.72275 41 17 S 1S 1.82921 42 1PX 0.75791 43 1PY 1.41177 44 1PZ 0.93736 45 1D 0 0.05895 46 1D+1 0.04175 47 1D-1 0.07680 48 1D+2 0.07880 49 1D-2 0.03944 50 18 O 1S 1.96256 51 1PX 1.49546 52 1PY 1.33058 53 1PZ 1.66455 54 19 O 1S 1.93721 55 1PX 1.43146 56 1PY 1.84188 57 1PZ 1.34484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.928851 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.835920 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092377 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.864488 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.042774 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.568928 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.005059 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.766801 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.219671 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847113 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.824661 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.510497 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848805 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834550 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.846205 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.722754 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 5.231999 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.453148 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.555399 Mulliken charges: 1 1 C 0.071149 2 H 0.164080 3 C -0.092377 4 C 0.135512 5 C -0.042774 6 C -0.568928 7 C -0.005059 8 H 0.233199 9 C -0.219671 10 H 0.152887 11 H 0.175339 12 C -0.510497 13 H 0.151195 14 H 0.165450 15 H 0.153795 16 H 0.277246 17 S 0.768001 18 O -0.453148 19 O -0.555399 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.235229 3 C 0.061418 4 C 0.135512 5 C -0.042774 6 C -0.291682 7 C 0.228140 9 C 0.108555 12 C -0.193853 17 S 0.768001 18 O -0.453148 19 O -0.555399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2001 Y= -2.1915 Z= 3.9562 Tot= 4.5270 N-N= 3.755596798495D+02 E-N=-6.757269160043D+02 KE=-3.519957695206D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.458732 -1.281071 2 O -1.188054 -1.081854 3 O -1.131546 -1.050936 4 O -1.004115 -0.886635 5 O -0.995271 -0.923681 6 O -0.938379 -0.915137 7 O -0.888948 -0.817140 8 O -0.849472 -0.760877 9 O -0.816708 -0.773679 10 O -0.758731 -0.745104 11 O -0.697813 -0.607254 12 O -0.665912 -0.582483 13 O -0.652962 -0.586741 14 O -0.610055 -0.593559 15 O -0.599755 -0.527516 16 O -0.560765 -0.499294 17 O -0.552485 -0.463157 18 O -0.535370 -0.511913 19 O -0.522671 -0.457538 20 O -0.510012 -0.434996 21 O -0.482304 -0.489259 22 O -0.465835 -0.418810 23 O -0.443279 -0.399675 24 O -0.440404 -0.361181 25 O -0.388397 -0.288615 26 O -0.378463 -0.331554 27 O -0.369207 -0.311042 28 O -0.309221 -0.311566 29 O -0.255581 -0.187520 30 V -0.042448 -0.251048 31 V -0.032795 -0.214302 32 V 0.008057 -0.181037 33 V 0.016337 -0.204891 34 V 0.025742 -0.186555 35 V 0.066761 -0.161053 36 V 0.071756 -0.202399 37 V 0.073385 -0.210468 38 V 0.080890 -0.224939 39 V 0.113320 -0.202055 40 V 0.138162 -0.202457 41 V 0.140657 -0.194214 42 V 0.156955 -0.245455 43 V 0.167747 -0.228038 44 V 0.169083 -0.248974 45 V 0.174424 -0.224263 46 V 0.190140 -0.235393 47 V 0.197730 -0.256340 48 V 0.199557 -0.238735 49 V 0.201830 -0.130197 50 V 0.207891 -0.200473 51 V 0.210997 -0.140259 52 V 0.213662 -0.198978 53 V 0.219811 -0.134305 54 V 0.222532 -0.132937 55 V 0.245620 -0.093746 56 V 0.251022 -0.232472 57 V 0.263091 -0.261679 Total kinetic energy from orbitals=-3.519957695206D+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 -0.087455723 -0.005595819 0.003878388 2 1 -0.016103312 -0.003242687 -0.005497538 3 6 -0.002931624 0.103276487 0.126597917 4 6 0.116438946 0.140813091 0.065998164 5 6 0.193624598 0.084944663 0.079540045 6 6 0.131601221 -0.138184508 0.321909713 7 6 -0.234783255 -0.094380361 0.054879511 8 1 -0.022054484 -0.039695966 0.050736419 9 6 -0.053053066 -0.018565190 0.001075526 10 1 0.006663276 -0.001012685 0.000568276 11 1 0.008022658 0.003301601 -0.001808983 12 6 -0.031680536 -0.040642444 0.001779757 13 1 0.000161620 0.008760342 -0.002515666 14 1 0.004406268 0.002346590 -0.000426196 15 1 -0.026266721 0.050584982 -0.005368584 16 1 0.027161801 -0.041075024 0.017206772 17 16 0.110025947 -0.008287772 -0.570618488 18 8 -0.108013439 0.024383961 -0.131103920 19 8 -0.015764175 -0.027729260 -0.006831113 ------------------------------------------------------------------- Cartesian Forces: Max 0.570618488 RMS 0.112041178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.503452259 RMS 0.071966264 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 --- 0.01847 0.01861 0.01961 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.02172 0.02304 0.02378 Eigenvalues --- 0.02970 0.03759 0.04311 0.05980 0.06375 Eigenvalues --- 0.08410 0.10664 0.13080 0.14952 0.15179 Eigenvalues --- 0.15972 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17953 0.20475 0.22333 0.25000 Eigenvalues --- 0.25000 0.26068 0.35302 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38583 0.39574 0.39757 0.42330 Eigenvalues --- 0.43517 0.45389 0.45389 0.45788 0.48995 Eigenvalues --- 1.04297 RFO step: Lambda=-4.88402501D-01 EMin= 1.84711881D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.04665272 RMS(Int)= 0.00074118 Iteration 2 RMS(Cart)= 0.00060400 RMS(Int)= 0.00026891 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00026891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01640 0.00000 0.00877 0.00877 2.03077 R2 2.59524 0.13596 0.00000 0.06079 0.06063 2.65586 R3 2.67590 0.08784 0.00000 0.04180 0.04146 2.71736 R4 2.68666 0.13742 0.00000 0.06591 0.06548 2.75214 R5 2.02201 0.02931 0.00000 0.01567 0.01567 2.03767 R6 2.64254 0.20390 0.00000 0.09407 0.09431 2.73685 R7 2.68127 0.09456 0.00000 0.04222 0.04181 2.72308 R8 2.64826 -0.03922 0.00000 -0.01915 -0.01915 2.62911 R9 2.68721 0.18430 0.00000 0.09149 0.09152 2.77873 R10 2.64826 -0.03870 0.00000 -0.01889 -0.01889 2.62937 R11 2.59422 0.26804 0.00000 0.12445 0.12429 2.71850 R12 2.02201 0.04294 0.00000 0.02296 0.02296 2.04496 R13 2.67259 0.50345 0.00000 0.14886 0.14917 2.82177 R14 2.02201 0.04654 0.00000 0.02488 0.02488 2.04689 R15 2.02201 0.00434 0.00000 0.00232 0.00232 2.02433 R16 2.02201 0.00675 0.00000 0.00361 0.00361 2.02561 R17 2.02201 0.00011 0.00000 0.00006 0.00006 2.02207 R18 2.02201 -0.00013 0.00000 -0.00007 -0.00007 2.02194 R19 3.26923 0.14006 0.00000 0.08702 0.08775 3.35698 R20 3.15584 0.02644 0.00000 0.01373 0.01373 3.16957 A1 2.09415 -0.00197 0.00000 0.00027 0.00026 2.09441 A2 2.08705 -0.00940 0.00000 -0.00543 -0.00545 2.08159 A3 2.10053 0.01159 0.00000 0.00514 0.00517 2.10570 A4 2.10235 0.04629 0.00000 0.03032 0.03040 2.13275 A5 1.86892 -0.01074 0.00000 -0.00324 -0.00321 1.86571 A6 1.33030 0.02182 0.00000 0.00625 0.00598 1.33628 A7 1.86892 -0.02352 0.00000 -0.01346 -0.01345 1.85546 A8 1.35107 0.04670 0.00000 0.02904 0.02851 1.37958 A9 2.08061 -0.01365 0.00000 -0.01260 -0.01311 2.06751 A10 2.12459 -0.00803 0.00000 -0.00295 -0.00271 2.12188 A11 2.07798 0.02168 0.00000 0.01556 0.01579 2.09377 A12 2.07862 -0.00902 0.00000 -0.00739 -0.00743 2.07118 A13 2.08050 0.02530 0.00000 0.01665 0.01666 2.09715 A14 2.12407 -0.01628 0.00000 -0.00926 -0.00925 2.11482 A15 2.10330 0.01839 0.00000 0.01803 0.01769 2.12098 A16 1.86869 -0.01716 0.00000 -0.01593 -0.01600 1.85270 A17 1.42697 0.03066 0.00000 0.02648 0.02592 1.45289 A18 1.86869 -0.02250 0.00000 -0.02025 -0.01993 1.84876 A19 1.40812 0.04335 0.00000 0.03807 0.03801 1.44613 A20 2.82115 -0.03653 0.00000 -0.03066 -0.03053 2.79062 A21 2.10096 -0.05358 0.00000 -0.03349 -0.03347 2.06749 A22 2.06408 0.02882 0.00000 0.01816 0.01815 2.08223 A23 2.11782 0.02467 0.00000 0.01528 0.01527 2.13309 A24 2.09836 0.00328 0.00000 0.00233 0.00233 2.10068 A25 2.09241 0.00387 0.00000 0.00275 0.00275 2.09516 A26 2.09241 -0.00715 0.00000 -0.00507 -0.00508 2.08734 A27 2.09836 0.00845 0.00000 0.00599 0.00599 2.10435 A28 2.09241 0.00082 0.00000 0.00058 0.00058 2.09300 A29 2.09241 -0.00927 0.00000 -0.00658 -0.00658 2.08584 A30 1.82356 -0.12716 0.00000 -0.05677 -0.05616 1.76741 A31 1.73227 -0.02380 0.00000 -0.01492 -0.01457 1.71770 A32 1.47412 0.02791 0.00000 0.01506 0.01453 1.48865 A33 2.10789 0.05671 0.00000 0.01725 0.01739 2.12528 A34 3.19922 0.01108 0.00000 0.00301 0.00277 3.20198 A35 2.99103 -0.04374 0.00000 -0.02669 -0.02639 2.96464 D1 -3.08321 -0.02491 0.00000 -0.01561 -0.01545 -3.09867 D2 1.06213 -0.01718 0.00000 -0.01660 -0.01662 1.04551 D3 -1.92890 0.02656 0.00000 0.01008 0.00977 -1.91913 D4 0.00018 -0.02080 0.00000 -0.01616 -0.01608 -0.01590 D5 -2.13766 -0.01307 0.00000 -0.01716 -0.01725 -2.15491 D6 1.15449 0.03067 0.00000 0.00953 0.00914 1.16364 D7 3.08358 -0.00996 0.00000 -0.01390 -0.01402 3.06957 D8 -0.08457 -0.01357 0.00000 -0.01586 -0.01592 -0.10048 D9 -0.00005 -0.01430 0.00000 -0.01354 -0.01358 -0.01363 D10 3.11499 -0.01790 0.00000 -0.01549 -0.01548 3.09951 D11 -0.00007 0.02491 0.00000 0.01926 0.01946 0.01938 D12 3.14145 0.01888 0.00000 0.01101 0.01112 -3.13062 D13 2.13777 0.02334 0.00000 0.02519 0.02538 2.16315 D14 -1.00390 0.01731 0.00000 0.01694 0.01704 -0.98685 D15 -1.14354 -0.01394 0.00000 0.00518 0.00539 -1.13815 D16 1.99797 -0.01997 0.00000 -0.00307 -0.00294 1.99503 D17 -1.09362 -0.03732 0.00000 -0.02968 -0.03038 -1.12399 D18 1.10765 -0.01694 0.00000 -0.01194 -0.01201 1.09564 D19 -0.00017 0.00506 0.00000 0.00643 0.00640 0.00623 D20 3.14150 -0.00111 0.00000 -0.00068 -0.00090 3.14061 D21 3.14150 0.01093 0.00000 0.01445 0.01459 -3.12709 D22 -0.00001 0.00476 0.00000 0.00735 0.00730 0.00729 D23 -3.14155 0.00521 0.00000 0.00610 0.00622 -3.13534 D24 0.00004 0.00264 0.00000 0.00378 0.00389 0.00393 D25 -0.00004 -0.00081 0.00000 -0.00213 -0.00224 -0.00228 D26 3.14156 -0.00339 0.00000 -0.00445 -0.00457 3.13699 D27 0.00030 -0.03985 0.00000 -0.03589 -0.03618 -0.03589 D28 -2.13774 -0.00713 0.00000 -0.00711 -0.00735 -2.14509 D29 1.29219 0.02653 0.00000 0.02150 0.02136 1.31356 D30 -3.14138 -0.03352 0.00000 -0.02860 -0.02881 3.11300 D31 1.00377 -0.00080 0.00000 0.00018 0.00002 1.00379 D32 -1.84948 0.03286 0.00000 0.02879 0.02873 -1.82075 D33 -3.14128 0.00267 0.00000 0.00320 0.00329 -3.13799 D34 0.00032 0.00158 0.00000 0.00222 0.00231 0.00262 D35 0.00040 -0.00367 0.00000 -0.00410 -0.00419 -0.00379 D36 -3.14120 -0.00475 0.00000 -0.00508 -0.00517 3.13682 D37 -0.00019 0.04475 0.00000 0.03967 0.03977 0.03958 D38 -3.11440 0.04846 0.00000 0.04168 0.04171 -3.07269 D39 2.13785 0.01461 0.00000 0.01298 0.01283 2.15068 D40 -0.97636 0.01831 0.00000 0.01498 0.01477 -0.96159 D41 -1.30246 -0.01461 0.00000 -0.01129 -0.01110 -1.31356 D42 1.86652 -0.01090 0.00000 -0.00928 -0.00916 1.85736 D43 -1.08130 -0.00894 0.00000 -0.01036 -0.01107 -1.09237 D44 -2.59313 -0.01333 0.00000 -0.01396 -0.01491 -2.60803 D45 1.06424 -0.01058 0.00000 -0.00969 -0.00886 1.05537 D46 -0.44759 -0.01496 0.00000 -0.01329 -0.01271 -0.46029 D47 3.10152 0.00590 0.00000 0.00497 0.00498 3.10650 D48 1.58970 0.00151 0.00000 0.00137 0.00114 1.59084 D49 -0.00019 0.03314 0.00000 0.02898 0.02877 0.02858 D50 1.71287 0.02317 0.00000 0.02073 0.02027 1.73314 Item Value Threshold Converged? Maximum Force 0.503452 0.000450 NO RMS Force 0.071966 0.000300 NO Maximum Displacement 0.179960 0.001800 NO RMS Displacement 0.046659 0.001200 NO Predicted change in Energy=-1.983888D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.198237 0.168797 0.025222 2 1 0 -7.272014 0.172521 -0.017673 3 6 0 -5.490106 1.382683 0.009627 4 6 0 -4.034576 1.432090 0.012845 5 6 0 -3.305298 0.189273 0.008179 6 6 0 -4.060958 -1.072044 -0.007648 7 6 0 -5.499060 -1.087746 0.025560 8 1 0 -6.065454 -2.009565 0.077459 9 6 0 -1.913910 0.195239 0.009868 10 1 0 -1.368508 -0.726724 0.003080 11 1 0 -1.381235 1.125397 0.017080 12 6 0 -3.346722 2.641419 0.010268 13 1 0 -2.276839 2.658960 0.006933 14 1 0 -3.888954 3.563809 0.009467 15 1 0 -5.814118 1.945616 0.870344 16 1 0 -3.737753 -1.627549 0.862982 17 16 0 -4.283673 -0.715861 -1.440554 18 8 0 -5.192145 0.802608 -1.283524 19 8 0 -5.786469 -1.433207 -1.641138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074639 0.000000 3 C 1.405422 2.154166 0.000000 4 C 2.505492 3.473967 1.456372 0.000000 5 C 2.893062 3.966835 2.489501 1.440993 0.000000 6 C 2.471584 3.443823 2.840501 2.504357 1.470440 7 C 1.437967 2.175663 2.470497 2.914524 2.538439 8 H 2.183030 2.495263 3.441362 3.996703 3.529611 9 C 4.284436 5.358222 3.768182 2.455001 1.391402 10 H 4.912101 5.971637 4.630034 3.430524 2.142483 11 H 4.911075 5.967449 4.116925 2.671010 2.139726 12 C 3.774284 4.637257 2.485661 1.391267 2.452496 13 H 4.645278 5.579853 3.457452 2.143568 2.675273 14 H 4.105989 4.790268 2.705735 2.136690 3.424638 15 H 2.004710 2.461280 1.078290 2.041025 3.181548 16 H 3.159538 4.062857 3.586147 3.189393 2.053910 17 S 2.568399 3.426950 2.821771 2.605400 1.968581 18 O 1.768263 2.515003 1.448278 1.848455 2.367460 19 O 2.347919 2.724122 3.277513 3.743623 3.392477 6 7 8 9 10 6 C 0.000000 7 C 1.438570 0.000000 8 H 2.214541 1.083165 0.000000 9 C 2.493217 3.807833 4.701175 0.000000 10 H 2.714526 4.146360 4.869550 1.071227 0.000000 11 H 3.465584 4.674885 5.636802 1.071909 1.852218 12 C 3.781568 4.305748 5.387733 2.834915 3.906120 13 H 4.135660 4.941747 6.012795 2.490310 3.505416 14 H 4.639075 4.922364 5.983668 3.904876 4.976079 15 H 3.598710 3.164523 4.041694 4.360718 5.258992 16 H 1.082147 2.023577 2.486197 2.716019 2.676609 17 S 1.493214 1.940348 2.674467 2.923970 3.253058 18 O 2.534120 2.319771 3.243958 3.576113 4.314442 19 O 2.403356 1.726218 1.834011 4.513798 4.766650 11 12 13 14 15 11 H 0.000000 12 C 2.482238 0.000000 13 H 1.775958 1.070032 0.000000 14 H 3.497794 1.069962 1.848694 0.000000 15 H 4.588166 2.704055 3.710348 2.658179 0.000000 16 H 3.721214 4.370824 4.608823 5.263225 4.132657 17 S 3.733507 3.775459 4.184736 4.535850 3.842651 18 O 4.039653 2.908730 3.689219 3.315776 2.516439 19 O 5.357446 5.028129 5.637329 5.594214 4.210077 16 17 18 19 16 H 0.000000 17 S 2.536825 0.000000 18 O 3.553647 1.776437 0.000000 19 O 3.241238 1.677264 2.340935 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 -1.015186 1.372621 0.657807 2 1 0 -1.746138 2.158197 0.716368 3 6 0 0.296467 1.662557 0.244627 4 6 0 1.310483 0.627557 0.097774 5 6 0 0.940300 -0.739248 0.364741 6 6 0 -0.444397 -1.029749 0.765263 7 6 0 -1.413789 0.019330 0.936137 8 1 0 -2.418568 -0.175051 1.290936 9 6 0 1.880730 -1.756391 0.234313 10 1 0 1.608199 -2.773959 0.428761 11 1 0 2.884163 -1.524645 -0.063016 12 6 0 2.608773 0.930879 -0.299796 13 1 0 3.339638 0.156875 -0.408064 14 1 0 2.881734 1.945501 -0.501923 15 1 0 0.694503 2.379252 0.945073 16 1 0 -0.381883 -1.534728 1.720318 17 16 0 -0.725238 -0.798749 -0.682997 18 8 0 -0.244830 0.902031 -0.862670 19 8 0 -2.284937 -0.199130 -0.538042 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0000106 1.2591928 0.9635853 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 369.1788698161 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.012088 -0.003889 0.009256 Ang= 1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.444464625480 A.U. after 42 cycles NFock= 41 Conv=0.42D-08 -V/T= 1.0128 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 -0.055411185 -0.025669033 0.036906355 2 1 -0.008672630 -0.001871513 0.000329441 3 6 0.017758630 0.016164317 0.084176034 4 6 0.084994648 0.094828282 0.054405755 5 6 0.133055781 0.053787963 0.061489352 6 6 0.056650923 -0.057282529 0.219450454 7 6 -0.141852177 -0.033374695 0.032922908 8 1 -0.007344019 -0.017684762 0.032323023 9 6 -0.053915924 -0.014262970 0.001147094 10 1 0.006518612 -0.000688369 0.000567311 11 1 0.006948674 0.002311401 -0.000896871 12 6 -0.029338432 -0.040915692 0.002058241 13 1 0.000729937 0.007220593 -0.002510896 14 1 0.003812841 0.003578510 -0.000041263 15 1 -0.024762234 0.047643889 -0.016242021 16 1 0.021268202 -0.032686570 0.002723410 17 16 0.018076776 0.008236214 -0.379427743 18 8 -0.046096471 -0.001573196 -0.125011609 19 8 0.017578051 -0.007761839 -0.004368978 ------------------------------------------------------------------- Cartesian Forces: Max 0.379427743 RMS 0.073482393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.343305822 RMS 0.046842419 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= -1.82D-01 DEPred=-1.98D-01 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.6801D-01 Trust test= 9.15D-01 RLast= 3.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08627587 RMS(Int)= 0.01008222 Iteration 2 RMS(Cart)= 0.01177403 RMS(Int)= 0.00150640 Iteration 3 RMS(Cart)= 0.00006265 RMS(Int)= 0.00150502 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00150502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03077 0.00865 0.01753 0.00000 0.01753 2.04831 R2 2.65586 0.08025 0.12125 0.00000 0.12046 2.77632 R3 2.71736 0.02181 0.08292 0.00000 0.08128 2.79864 R4 2.75214 0.08149 0.13097 0.00000 0.12880 2.88095 R5 2.03767 0.01935 0.03133 0.00000 0.03133 2.06901 R6 2.73685 0.15798 0.18862 0.00000 0.18960 2.92645 R7 2.72308 0.04100 0.08362 0.00000 0.08166 2.80474 R8 2.62911 -0.03844 -0.03830 0.00000 -0.03830 2.59082 R9 2.77873 0.10375 0.18304 0.00000 0.18339 2.96212 R10 2.62937 -0.04050 -0.03779 0.00000 -0.03779 2.59158 R11 2.71850 0.14866 0.24857 0.00000 0.24785 2.96635 R12 2.04496 0.02532 0.04591 0.00000 0.04591 2.09087 R13 2.82177 0.34331 0.29835 0.00000 0.29973 3.12149 R14 2.04689 0.02044 0.04976 0.00000 0.04976 2.09664 R15 2.02433 0.00391 0.00464 0.00000 0.00464 2.02896 R16 2.02561 0.00545 0.00721 0.00000 0.00721 2.03283 R17 2.02207 0.00086 0.00012 0.00000 0.00012 2.02219 R18 2.02194 0.00115 -0.00014 0.00000 -0.00014 2.02179 R19 3.35698 0.05521 0.17550 0.00000 0.17903 3.53601 R20 3.16957 -0.01191 0.02746 0.00000 0.02746 3.19703 A1 2.09441 0.00400 0.00053 0.00000 0.00043 2.09484 A2 2.08159 -0.00091 -0.01091 0.00000 -0.01108 2.07052 A3 2.10570 -0.00324 0.01034 0.00000 0.01058 2.11628 A4 2.13275 0.03782 0.06080 0.00000 0.06109 2.19384 A5 1.86571 -0.01087 -0.00642 0.00000 -0.00626 1.85944 A6 1.33628 0.02860 0.01195 0.00000 0.01047 1.34675 A7 1.85546 -0.01740 -0.02690 0.00000 -0.02686 1.82860 A8 1.37958 0.03358 0.05702 0.00000 0.05383 1.43341 A9 2.06751 -0.01567 -0.02621 0.00000 -0.02902 2.03848 A10 2.12188 -0.00302 -0.00543 0.00000 -0.00411 2.11777 A11 2.09377 0.01865 0.03158 0.00000 0.03287 2.12664 A12 2.07118 -0.01137 -0.01486 0.00000 -0.01506 2.05613 A13 2.09715 0.02165 0.03331 0.00000 0.03330 2.13046 A14 2.11482 -0.01032 -0.01850 0.00000 -0.01845 2.09638 A15 2.12098 0.01779 0.03538 0.00000 0.03316 2.15414 A16 1.85270 -0.01318 -0.03199 0.00000 -0.03228 1.82042 A17 1.45289 0.02223 0.05185 0.00000 0.04829 1.50118 A18 1.84876 -0.01593 -0.03987 0.00000 -0.03796 1.81080 A19 1.44613 0.03303 0.07602 0.00000 0.07533 1.52146 A20 2.79062 -0.02998 -0.06106 0.00000 -0.06016 2.73047 A21 2.06749 -0.02677 -0.06694 0.00000 -0.06684 2.00065 A22 2.08223 0.01628 0.03629 0.00000 0.03624 2.11847 A23 2.13309 0.01043 0.03054 0.00000 0.03050 2.16359 A24 2.10068 0.00381 0.00465 0.00000 0.00465 2.10533 A25 2.09516 0.00304 0.00550 0.00000 0.00550 2.10066 A26 2.08734 -0.00685 -0.01015 0.00000 -0.01015 2.07719 A27 2.10435 0.00628 0.01198 0.00000 0.01198 2.11633 A28 2.09300 0.00202 0.00117 0.00000 0.00116 2.09416 A29 2.08584 -0.00830 -0.01315 0.00000 -0.01316 2.07268 A30 1.76741 -0.07780 -0.11231 0.00000 -0.10831 1.65909 A31 1.71770 -0.00775 -0.02914 0.00000 -0.02698 1.69072 A32 1.48865 0.01741 0.02907 0.00000 0.02598 1.51463 A33 2.12528 0.02179 0.03478 0.00000 0.03527 2.16055 A34 3.20198 0.01773 0.00553 0.00000 0.00420 3.20619 A35 2.96464 -0.04017 -0.05278 0.00000 -0.05109 2.91355 D1 -3.09867 -0.02264 -0.03090 0.00000 -0.03009 -3.12875 D2 1.04551 -0.01677 -0.03323 0.00000 -0.03332 1.01219 D3 -1.91913 0.02339 0.01955 0.00000 0.01777 -1.90136 D4 -0.01590 -0.02572 -0.03216 0.00000 -0.03169 -0.04759 D5 -2.15491 -0.01986 -0.03449 0.00000 -0.03493 -2.18983 D6 1.16364 0.02031 0.01829 0.00000 0.01616 1.17980 D7 3.06957 -0.00652 -0.02803 0.00000 -0.02872 3.04084 D8 -0.10048 -0.00852 -0.03183 0.00000 -0.03220 -0.13268 D9 -0.01363 -0.00363 -0.02715 0.00000 -0.02751 -0.04114 D10 3.09951 -0.00563 -0.03095 0.00000 -0.03098 3.06853 D11 0.01938 0.02576 0.03891 0.00000 0.04006 0.05945 D12 -3.13062 0.02028 0.02224 0.00000 0.02296 -3.10766 D13 2.16315 0.02274 0.05076 0.00000 0.05179 2.21494 D14 -0.98685 0.01725 0.03408 0.00000 0.03469 -0.95216 D15 -1.13815 -0.01830 0.01078 0.00000 0.01177 -1.12638 D16 1.99503 -0.02378 -0.00589 0.00000 -0.00533 1.98970 D17 -1.12399 -0.02050 -0.06075 0.00000 -0.06447 -1.18846 D18 1.09564 -0.00556 -0.02402 0.00000 -0.02444 1.07120 D19 0.00623 0.00341 0.01279 0.00000 0.01258 0.01881 D20 3.14061 -0.00284 -0.00179 0.00000 -0.00303 3.13758 D21 -3.12709 0.00891 0.02919 0.00000 0.02995 -3.09714 D22 0.00729 0.00266 0.01461 0.00000 0.01434 0.02163 D23 -3.13534 0.00504 0.01243 0.00000 0.01311 -3.12223 D24 0.00393 0.00285 0.00779 0.00000 0.00846 0.01239 D25 -0.00228 -0.00069 -0.00449 0.00000 -0.00516 -0.00744 D26 3.13699 -0.00289 -0.00914 0.00000 -0.00981 3.12718 D27 -0.03589 -0.03257 -0.07237 0.00000 -0.07392 -0.10981 D28 -2.14509 -0.01159 -0.01470 0.00000 -0.01596 -2.16105 D29 1.31356 0.01707 0.04272 0.00000 0.04198 1.35553 D30 3.11300 -0.02639 -0.05763 0.00000 -0.05886 3.05414 D31 1.00379 -0.00541 0.00004 0.00000 -0.00089 1.00290 D32 -1.82075 0.02325 0.05746 0.00000 0.05705 -1.76370 D33 -3.13799 0.00271 0.00658 0.00000 0.00707 -3.13092 D34 0.00262 0.00240 0.00461 0.00000 0.00510 0.00773 D35 -0.00379 -0.00370 -0.00838 0.00000 -0.00887 -0.01266 D36 3.13682 -0.00401 -0.01034 0.00000 -0.01084 3.12598 D37 0.03958 0.03281 0.07954 0.00000 0.08010 0.11968 D38 -3.07269 0.03480 0.08343 0.00000 0.08364 -2.98905 D39 2.15068 0.01313 0.02566 0.00000 0.02483 2.17550 D40 -0.96159 0.01512 0.02955 0.00000 0.02836 -0.93322 D41 -1.31356 -0.01090 -0.02220 0.00000 -0.02126 -1.33482 D42 1.85736 -0.00891 -0.01831 0.00000 -0.01772 1.83964 D43 -1.09237 -0.01143 -0.02213 0.00000 -0.02598 -1.11835 D44 -2.60803 -0.01719 -0.02981 0.00000 -0.03500 -2.64303 D45 1.05537 -0.00547 -0.01773 0.00000 -0.01303 1.04234 D46 -0.46029 -0.01123 -0.02541 0.00000 -0.02205 -0.48234 D47 3.10650 0.00501 0.00996 0.00000 0.00987 3.11637 D48 1.59084 -0.00074 0.00228 0.00000 0.00085 1.59169 D49 0.02858 0.01613 0.05755 0.00000 0.05630 0.08489 D50 1.73314 0.01590 0.04054 0.00000 0.03812 1.77126 Item Value Threshold Converged? Maximum Force 0.343306 0.000450 NO RMS Force 0.046842 0.000300 NO Maximum Displacement 0.363396 0.001800 NO RMS Displacement 0.093257 0.001200 NO Predicted change in Energy=-1.188323D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.277096 0.169566 0.075894 2 1 0 -7.360018 0.208960 0.051228 3 6 0 -5.494963 1.412308 0.027797 4 6 0 -3.973401 1.506777 0.038763 5 6 0 -3.223372 0.226097 0.025097 6 6 0 -4.049858 -1.104838 -0.025322 7 6 0 -5.615112 -1.155212 0.081831 8 1 0 -6.199365 -2.092517 0.187128 9 6 0 -1.852585 0.185078 0.028496 10 1 0 -1.333426 -0.754530 0.008518 11 1 0 -1.281430 1.096433 0.048540 12 6 0 -3.334187 2.719617 0.030357 13 1 0 -2.266092 2.784271 0.020357 14 1 0 -3.904665 3.624715 0.027298 15 1 0 -5.818366 2.017314 0.881097 16 1 0 -3.707200 -1.673081 0.860059 17 16 0 -4.251961 -0.783109 -1.632854 18 8 0 -5.233608 0.787168 -1.364716 19 8 0 -5.739327 -1.569304 -1.811191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083918 0.000000 3 C 1.469167 2.219690 0.000000 4 C 2.663930 3.626797 1.524531 0.000000 5 C 3.054671 4.136764 2.562660 1.484207 0.000000 6 C 2.568062 3.562174 2.902959 2.613519 1.567485 7 C 1.480979 2.215085 2.570898 3.127819 2.762546 8 H 2.266150 2.581159 3.578459 4.234601 3.776078 9 C 4.424793 5.507532 3.843567 2.498971 1.371405 10 H 5.029749 6.103274 4.691903 3.476190 2.129273 11 H 5.080995 6.143032 4.225406 2.723083 2.128185 12 C 3.894297 4.744591 2.525473 1.371002 2.495986 13 H 4.788310 5.707999 3.508267 2.132424 2.731420 14 H 4.191521 4.858747 2.724664 2.119085 3.466233 15 H 2.067113 2.517045 1.094871 2.091428 3.267291 16 H 3.258010 4.188002 3.661745 3.294979 2.130289 17 S 2.815774 3.671560 3.020376 2.848767 2.196655 18 O 1.882992 2.619321 1.548612 2.018839 2.507475 19 O 2.621823 3.042609 3.511638 4.000387 3.595198 6 7 8 9 10 6 C 0.000000 7 C 1.569726 0.000000 8 H 2.375084 1.109495 0.000000 9 C 2.548488 3.994476 4.909899 0.000000 10 H 2.739136 4.301018 5.049700 1.073681 0.000000 11 H 3.537689 4.883832 5.862993 1.075726 1.852127 12 C 3.891239 4.496618 5.602719 2.935819 4.009142 13 H 4.278910 5.171000 6.267496 2.631892 3.659661 14 H 4.732074 5.077038 6.162625 4.005264 5.078328 15 H 3.700952 3.277966 4.185387 4.451005 5.344082 16 H 1.106442 2.124607 2.615272 2.753880 2.683964 17 S 1.651822 2.221888 2.969726 3.074813 3.348547 18 O 2.602869 2.451710 3.410791 3.706058 4.412938 19 O 2.501871 1.941760 2.116286 4.644251 4.836027 11 12 13 14 15 11 H 0.000000 12 C 2.617033 0.000000 13 H 1.954264 1.070096 0.000000 14 H 3.643353 1.069887 1.841552 0.000000 15 H 4.703718 2.718113 3.734668 2.641016 0.000000 16 H 3.770031 4.485904 4.759189 5.366482 4.251645 17 S 3.896642 3.984679 4.404881 4.722884 4.076266 18 O 4.208639 3.047685 3.835752 3.428625 2.626571 19 O 5.517028 5.250794 5.862724 5.807225 4.485364 16 17 18 19 16 H 0.000000 17 S 2.702486 0.000000 18 O 3.651351 1.871175 0.000000 19 O 3.357958 1.691793 2.451133 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949258 1.547192 0.685670 2 1 0 -1.617523 2.399877 0.720733 3 6 0 0.420362 1.706923 0.178639 4 6 0 1.459157 0.597666 0.057608 5 6 0 1.019255 -0.773238 0.418133 6 6 0 -0.470479 -0.969503 0.864432 7 6 0 -1.470856 0.219879 1.085009 8 1 0 -2.479936 0.106321 1.532045 9 6 0 1.863275 -1.851652 0.344629 10 1 0 1.517794 -2.835159 0.601819 11 1 0 2.882425 -1.723633 0.025049 12 6 0 2.728201 0.855224 -0.392769 13 1 0 3.451011 0.072643 -0.493846 14 1 0 3.009637 1.853071 -0.656879 15 1 0 0.897206 2.468926 0.803711 16 1 0 -0.396899 -1.439951 1.863171 17 16 0 -0.843029 -0.877373 -0.742190 18 8 0 -0.269094 0.892201 -0.943447 19 8 0 -2.402556 -0.249586 -0.552663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7871271 1.1295036 0.8832738 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 357.3878060374 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999387 0.028100 -0.008261 0.019193 Ang= 4.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.283136679131 A.U. after 29 cycles NFock= 28 Conv=0.43D-08 -V/T= 1.0083 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 0.023375454 -0.096065052 0.051344334 2 1 0.004259657 0.001240052 0.000067420 3 6 0.053572652 -0.077051055 0.020072929 4 6 0.030640145 0.021494816 0.036002768 5 6 0.034513958 0.008980873 0.030961263 6 6 -0.017054963 0.023921194 0.083214187 7 6 -0.040981281 0.076650345 0.039688114 8 1 0.015427963 0.012327239 0.004788291 9 6 -0.047948613 -0.006674161 0.000136696 10 1 0.006024961 0.000561547 0.000931653 11 1 0.005391613 -0.000610975 -0.000314593 12 6 -0.025173205 -0.037961284 0.001557261 13 1 0.002084406 0.005313475 -0.002684274 14 1 0.002703463 0.005848137 0.000418708 15 1 -0.022629841 0.039682713 -0.033793129 16 1 0.008835121 -0.017320943 -0.019056917 17 16 -0.117638869 -0.015236319 -0.100916489 18 8 -0.003926593 0.022470705 -0.090312648 19 8 0.088523973 0.032428691 -0.022105574 ------------------------------------------------------------------- Cartesian Forces: Max 0.117638869 RMS 0.040770363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.127106985 RMS 0.024585592 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 --- 0.01849 0.01866 0.01969 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.02181 0.02304 0.02381 Eigenvalues --- 0.02869 0.03757 0.04277 0.06292 0.06476 Eigenvalues --- 0.08780 0.10988 0.13462 0.13810 0.15642 Eigenvalues --- 0.15966 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.17635 0.20408 0.22580 0.24972 Eigenvalues --- 0.24993 0.27185 0.35643 0.37211 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37360 0.38264 0.38870 0.40625 0.42727 Eigenvalues --- 0.44800 0.45389 0.45608 0.46597 0.68104 Eigenvalues --- 0.80255 RFO step: Lambda=-1.77756668D-01 EMin= 1.84882047D-02 Quartic linear search produced a step of 0.36982. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.971 Iteration 1 RMS(Cart)= 0.12214771 RMS(Int)= 0.00951556 Iteration 2 RMS(Cart)= 0.00840513 RMS(Int)= 0.00221032 Iteration 3 RMS(Cart)= 0.00005733 RMS(Int)= 0.00220989 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00220989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04831 -0.00421 0.00648 -0.00844 -0.00195 2.04636 R2 2.77632 0.01517 0.04455 0.02755 0.07248 2.84880 R3 2.79864 -0.09219 0.03006 -0.18702 -0.15898 2.63967 R4 2.88095 -0.00129 0.04763 0.00055 0.04702 2.92796 R5 2.06901 0.00228 0.01159 0.00489 0.01648 2.08548 R6 2.92645 0.06000 0.07012 0.09835 0.16996 3.09641 R7 2.80474 -0.02274 0.03020 -0.04026 -0.01131 2.79344 R8 2.59082 -0.03321 -0.01416 -0.05931 -0.07347 2.51735 R9 2.96212 -0.00764 0.06782 -0.01030 0.05762 3.01974 R10 2.59158 -0.03631 -0.01398 -0.06435 -0.07832 2.51326 R11 2.96635 -0.00858 0.09166 -0.01323 0.07611 3.04246 R12 2.09087 -0.00362 0.01698 -0.00687 0.01011 2.10098 R13 3.12149 0.12711 0.11085 0.13724 0.24831 3.36980 R14 2.09664 -0.01808 0.01840 -0.03567 -0.01727 2.07937 R15 2.02896 0.00240 0.00171 0.00483 0.00655 2.03551 R16 2.03283 0.00234 0.00267 0.00470 0.00737 2.04019 R17 2.02219 0.00243 0.00004 0.00503 0.00507 2.02726 R18 2.02179 0.00350 -0.00005 0.00721 0.00716 2.02895 R19 3.53601 -0.01841 0.06621 -0.00580 0.06390 3.59991 R20 3.19703 -0.09057 0.01015 -0.17934 -0.16919 3.02783 A1 2.09484 0.00074 0.00016 -0.00056 -0.00071 2.09414 A2 2.07052 0.00325 -0.00410 0.00772 0.00310 2.07362 A3 2.11628 -0.00435 0.00391 -0.00970 -0.00608 2.11021 A4 2.19384 0.00803 0.02259 0.02644 0.04469 2.23853 A5 1.85944 -0.00796 -0.00232 -0.00999 -0.01207 1.84737 A6 1.34675 0.03755 0.00387 0.13330 0.13728 1.48403 A7 1.82860 -0.00130 -0.00993 0.00545 -0.00290 1.82571 A8 1.43341 0.01458 0.01991 0.05004 0.06519 1.49860 A9 2.03848 -0.01234 -0.01073 -0.03325 -0.04647 1.99201 A10 2.11777 -0.00085 -0.00152 -0.00234 -0.00305 2.11472 A11 2.12664 0.01310 0.01216 0.03474 0.04763 2.17427 A12 2.05613 -0.00865 -0.00557 -0.02674 -0.03346 2.02266 A13 2.13046 0.01357 0.01232 0.03759 0.05002 2.18048 A14 2.09638 -0.00500 -0.00682 -0.01151 -0.01798 2.07839 A15 2.15414 0.00711 0.01226 0.02556 0.03294 2.18709 A16 1.82042 -0.00185 -0.01194 -0.00750 -0.02253 1.79790 A17 1.50118 0.00324 0.01786 0.01212 0.02487 1.52605 A18 1.81080 -0.00915 -0.01404 -0.04030 -0.04834 1.76246 A19 1.52146 0.02318 0.02786 0.09649 0.12216 1.64362 A20 2.73047 -0.01812 -0.02225 -0.06979 -0.09071 2.63975 A21 2.00065 0.00696 -0.02472 0.00109 -0.02710 1.97355 A22 2.11847 0.00358 0.01340 0.02392 0.03839 2.15685 A23 2.16359 -0.01032 0.01128 -0.02341 -0.01103 2.15256 A24 2.10533 0.00420 0.00172 0.01374 0.01546 2.12079 A25 2.10066 0.00288 0.00203 0.00977 0.01180 2.11246 A26 2.07719 -0.00708 -0.00375 -0.02350 -0.02726 2.04993 A27 2.11633 0.00334 0.00443 0.01097 0.01538 2.13171 A28 2.09416 0.00379 0.00043 0.01252 0.01293 2.10709 A29 2.07268 -0.00714 -0.00487 -0.02355 -0.02844 2.04424 A30 1.65909 -0.01604 -0.04006 0.01339 -0.02403 1.63507 A31 1.69072 0.04875 -0.00998 0.18162 0.17296 1.86368 A32 1.51463 0.01224 0.00961 0.05342 0.06347 1.57811 A33 2.16055 -0.02577 0.01304 -0.11746 -0.10240 2.05815 A34 3.20619 0.02959 0.00156 0.12331 0.12521 3.33140 A35 2.91355 -0.04338 -0.01889 -0.18503 -0.20201 2.71155 D1 -3.12875 -0.01859 -0.01113 -0.06587 -0.07712 3.07731 D2 1.01219 -0.01490 -0.01232 -0.08503 -0.09723 0.91496 D3 -1.90136 0.02848 0.00657 0.10000 0.10478 -1.79658 D4 -0.04759 -0.02541 -0.01172 -0.11531 -0.12768 -0.17527 D5 -2.18983 -0.02172 -0.01292 -0.13447 -0.14778 -2.33761 D6 1.17980 0.02166 0.00598 0.05056 0.05423 1.23402 D7 3.04084 -0.00635 -0.01062 -0.05642 -0.06905 2.97180 D8 -0.13268 0.00115 -0.01191 -0.00341 -0.01508 -0.14775 D9 -0.04114 0.00046 -0.01017 -0.00739 -0.01895 -0.06009 D10 3.06853 0.00796 -0.01146 0.04563 0.03502 3.10354 D11 0.05945 0.02562 0.01482 0.11866 0.13435 0.19379 D12 -3.10766 0.02171 0.00849 0.08201 0.09197 -3.01569 D13 2.21494 0.01898 0.01915 0.13062 0.14990 2.36484 D14 -0.95216 0.01508 0.01283 0.09397 0.10752 -0.84464 D15 -1.12638 -0.03206 0.00435 -0.08561 -0.08214 -1.20852 D16 1.98970 -0.03597 -0.00197 -0.12226 -0.12452 1.86518 D17 -1.18846 0.02236 -0.02384 0.07120 0.03554 -1.15292 D18 1.07120 0.01137 -0.00904 0.03064 0.02753 1.09873 D19 0.01881 -0.00213 0.00465 -0.00292 0.00090 0.01971 D20 3.13758 -0.00594 -0.00112 -0.03605 -0.03885 3.09873 D21 -3.09714 0.00201 0.01108 0.03452 0.04581 -3.05133 D22 0.02163 -0.00179 0.00530 0.00139 0.00606 0.02769 D23 -3.12223 0.00452 0.00485 0.03234 0.03826 -3.08396 D24 0.01239 0.00267 0.00313 0.02216 0.02637 0.03876 D25 -0.00744 0.00003 -0.00191 -0.00721 -0.01019 -0.01763 D26 3.12718 -0.00182 -0.00363 -0.01738 -0.02208 3.10510 D27 -0.10981 -0.02126 -0.02734 -0.11557 -0.14249 -0.25230 D28 -2.16105 -0.01174 -0.00590 -0.07054 -0.07715 -2.23819 D29 1.35553 0.00787 0.01552 0.00538 0.02053 1.37606 D30 3.05414 -0.01779 -0.02177 -0.08379 -0.10615 2.94799 D31 1.00290 -0.00827 -0.00033 -0.03876 -0.04081 0.96210 D32 -1.76370 0.01134 0.02110 0.03716 0.05687 -1.70683 D33 -3.13092 0.00117 0.00261 0.01247 0.01565 -3.11527 D34 0.00773 0.00169 0.00189 0.01541 0.01787 0.02559 D35 -0.01266 -0.00276 -0.00328 -0.02158 -0.02543 -0.03809 D36 3.12598 -0.00224 -0.00401 -0.01864 -0.02322 3.10277 D37 0.11968 0.02306 0.02962 0.12229 0.15380 0.27348 D38 -2.98905 0.01504 0.03093 0.06672 0.09895 -2.89009 D39 2.17550 0.01700 0.00918 0.09285 0.10058 2.27608 D40 -0.93322 0.00898 0.01049 0.03728 0.04573 -0.88749 D41 -1.33482 0.00453 -0.00786 0.04626 0.04079 -1.29403 D42 1.83964 -0.00349 -0.00655 -0.00931 -0.01406 1.82558 D43 -1.11835 -0.00812 -0.00961 -0.02348 -0.03613 -1.15448 D44 -2.64303 -0.02268 -0.01294 -0.09412 -0.10930 -2.75233 D45 1.04234 -0.00401 -0.00482 -0.01029 -0.01114 1.03120 D46 -0.48234 -0.01856 -0.00815 -0.08092 -0.08431 -0.56666 D47 3.11637 0.00878 0.00365 0.04358 0.04425 -3.12256 D48 1.59169 -0.00578 0.00031 -0.02705 -0.02892 1.56277 D49 0.08489 -0.00878 0.02082 -0.02205 -0.00134 0.08355 D50 1.77126 0.04196 0.01410 0.16427 0.17709 1.94835 Item Value Threshold Converged? Maximum Force 0.127107 0.000450 NO RMS Force 0.024586 0.000300 NO Maximum Displacement 0.814380 0.001800 NO RMS Displacement 0.123067 0.001200 NO Predicted change in Energy=-1.299200D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.284269 0.113892 0.211399 2 1 0 -7.365903 0.165905 0.213395 3 6 0 -5.469935 1.369405 0.029276 4 6 0 -3.929323 1.528452 0.072823 5 6 0 -3.189216 0.248861 0.067175 6 6 0 -4.082750 -1.073669 -0.010533 7 6 0 -5.670601 -1.140434 0.247107 8 1 0 -6.217348 -2.080960 0.412217 9 6 0 -1.864168 0.135565 0.052979 10 1 0 -1.381681 -0.827082 0.025366 11 1 0 -1.230595 1.009603 0.068125 12 6 0 -3.359142 2.731754 0.033994 13 1 0 -2.294079 2.858102 0.010901 14 1 0 -3.958450 3.622196 0.007160 15 1 0 -5.844827 2.083651 0.782417 16 1 0 -3.704445 -1.681690 0.839922 17 16 0 -4.247909 -0.762987 -1.758696 18 8 0 -5.252590 0.835447 -1.504508 19 8 0 -5.568801 -1.530298 -2.242142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082886 0.000000 3 C 1.507523 2.253222 0.000000 4 C 2.750628 3.699510 1.549411 0.000000 5 C 3.101350 4.180069 2.541404 1.478223 0.000000 6 C 2.511223 3.516502 2.809712 2.607973 1.597976 7 C 1.396852 2.140492 2.527253 3.191453 2.849524 8 H 2.205036 2.531228 3.551098 4.286969 3.836236 9 C 4.422992 5.504157 3.811099 2.491063 1.329959 10 H 4.995539 6.068961 4.640947 3.470054 2.103945 11 H 5.134437 6.194750 4.254758 2.748155 2.101172 12 C 3.929510 4.761292 2.512262 1.332123 2.488922 13 H 4.846907 5.745635 3.507508 2.108513 2.759090 14 H 4.214184 4.857902 2.712957 2.094975 3.460449 15 H 2.097409 2.513008 1.103591 2.116819 3.306099 16 H 3.205409 4.148785 3.617082 3.308175 2.142341 17 S 2.965966 3.804454 3.039291 2.950703 2.340614 18 O 2.128225 2.804562 1.638549 2.172386 2.659281 19 O 3.038934 3.483726 3.684751 4.171678 3.763080 6 7 8 9 10 6 C 0.000000 7 C 1.610002 0.000000 8 H 2.397887 1.100357 0.000000 9 C 2.527525 4.019302 4.898185 0.000000 10 H 2.712539 4.306065 5.010543 1.077146 0.000000 11 H 3.532845 4.936430 5.876877 1.079624 1.843384 12 C 3.873866 4.514654 5.610224 2.995915 4.071332 13 H 4.319563 5.238796 6.320398 2.756593 3.796480 14 H 4.697543 5.066722 6.147575 4.067519 5.141609 15 H 3.701670 3.272863 4.197596 4.491410 5.381929 16 H 1.111790 2.123713 2.580122 2.703389 2.605588 17 S 1.783221 2.487924 3.213815 3.125985 3.376722 18 O 2.691693 2.673385 3.620776 3.794338 4.482014 19 O 2.719731 2.521649 2.787375 4.665510 4.813323 11 12 13 14 15 11 H 0.000000 12 C 2.738189 0.000000 13 H 2.133359 1.072780 0.000000 14 H 3.777638 1.073674 1.831388 0.000000 15 H 4.791130 2.675594 3.715214 2.554713 0.000000 16 H 3.736129 4.499693 4.825569 5.374868 4.331551 17 S 3.947598 4.027016 4.478974 4.736229 4.136515 18 O 4.322030 3.090002 3.891064 3.424311 2.671850 19 O 5.532491 5.313048 5.920985 5.848143 4.720676 16 17 18 19 16 H 0.000000 17 S 2.809303 0.000000 18 O 3.772145 1.904989 0.000000 19 O 3.605254 1.602261 2.498168 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836144 1.650997 0.810793 2 1 0 -1.447481 2.544355 0.839405 3 6 0 0.485560 1.665410 0.085869 4 6 0 1.539668 0.533879 -0.009890 5 6 0 1.066613 -0.776284 0.484918 6 6 0 -0.443543 -0.821702 1.005392 7 6 0 -1.352224 0.464994 1.338291 8 1 0 -2.294086 0.409913 1.904548 9 6 0 1.775860 -1.901064 0.459854 10 1 0 1.367017 -2.832471 0.814217 11 1 0 2.786782 -1.913321 0.081075 12 6 0 2.728746 0.745210 -0.572013 13 1 0 3.450169 -0.039445 -0.693347 14 1 0 2.996336 1.717523 -0.940496 15 1 0 1.040925 2.529713 0.488934 16 1 0 -0.347058 -1.279509 2.013945 17 16 0 -0.946001 -0.896646 -0.703934 18 8 0 -0.314755 0.857868 -1.094053 19 8 0 -2.460721 -0.377750 -0.764025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6199071 1.0597011 0.8744113 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 351.1076088321 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999180 0.033289 -0.015400 0.017141 Ang= 4.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.159040299285 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 1.0047 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 0.037541198 -0.059938614 0.024358085 2 1 0.000825949 0.007069183 0.000901983 3 6 0.047955393 -0.077614418 -0.026461100 4 6 -0.017479704 -0.025240262 0.021276997 5 6 -0.033103081 -0.014670682 0.015740617 6 6 -0.036146009 0.032144261 0.032341964 7 6 0.018837631 0.071995848 0.010068350 8 1 0.016001919 0.009535479 -0.006002794 9 6 -0.001033923 -0.003309716 0.000805109 10 1 0.006203540 0.000417859 0.000840616 11 1 0.005260739 -0.001576962 -0.000112560 12 6 -0.004420705 -0.001671308 0.001442241 13 1 0.002972919 0.004777184 -0.001562686 14 1 0.002061373 0.006765938 0.000350810 15 1 -0.017806453 0.025749014 -0.038938877 16 1 0.007048282 -0.015078262 -0.025540360 17 16 -0.121337809 -0.016503017 -0.030759124 18 8 0.000712845 0.021798824 0.003012340 19 8 0.085905895 0.035349650 0.018238390 ------------------------------------------------------------------- Cartesian Forces: Max 0.121337809 RMS 0.031354775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093251857 RMS 0.016776875 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= -1.24D-01 DEPred=-1.30D-01 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 8.11D-01 DXNew= 8.4853D-01 2.4319D+00 Trust test= 9.55D-01 RLast= 8.11D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01855 0.01876 0.02022 0.02070 0.02070 Eigenvalues --- 0.02071 0.02072 0.02182 0.02315 0.02424 Eigenvalues --- 0.02869 0.03984 0.04639 0.06350 0.06783 Eigenvalues --- 0.09012 0.10637 0.13564 0.15051 0.15771 Eigenvalues --- 0.15934 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16285 0.18746 0.20540 0.22534 0.24140 Eigenvalues --- 0.24900 0.26245 0.31135 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37254 Eigenvalues --- 0.37363 0.37838 0.38462 0.42189 0.43126 Eigenvalues --- 0.45062 0.45390 0.46164 0.48474 0.66429 Eigenvalues --- 0.83408 RFO step: Lambda=-7.78309299D-02 EMin= 1.85515890D-02 Quartic linear search produced a step of 0.50760. Iteration 1 RMS(Cart)= 0.08058523 RMS(Int)= 0.01237228 Iteration 2 RMS(Cart)= 0.01124722 RMS(Int)= 0.00220261 Iteration 3 RMS(Cart)= 0.00023559 RMS(Int)= 0.00218927 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00218927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04636 -0.00048 -0.00099 0.00695 0.00595 2.05231 R2 2.84880 -0.01552 0.03679 -0.03165 0.00607 2.85488 R3 2.63967 -0.06760 -0.08070 -0.07134 -0.15197 2.48770 R4 2.92796 -0.02573 0.02387 -0.03798 -0.01388 2.91409 R5 2.08548 -0.00386 0.00836 -0.00715 0.00122 2.08670 R6 3.09641 -0.02476 0.08627 -0.08764 -0.00067 3.09574 R7 2.79344 -0.01884 -0.00574 -0.01006 -0.01571 2.77772 R8 2.51735 0.00917 -0.03729 0.04558 0.00828 2.52563 R9 3.01974 -0.03574 0.02925 -0.05726 -0.02818 2.99156 R10 2.51326 0.01076 -0.03976 0.05183 0.01208 2.52533 R11 3.04246 -0.05621 0.03863 -0.08739 -0.04975 2.99271 R12 2.10098 -0.00889 0.00513 -0.01277 -0.00764 2.09334 R13 3.36980 0.02062 0.12604 0.00028 0.12555 3.49535 R14 2.07937 -0.01700 -0.00877 -0.02135 -0.03011 2.04926 R15 2.03551 0.00238 0.00332 0.00566 0.00898 2.04450 R16 2.04019 0.00181 0.00374 0.00461 0.00835 2.04854 R17 2.02726 0.00355 0.00257 0.00786 0.01044 2.03770 R18 2.02895 0.00445 0.00363 0.00935 0.01298 2.04193 R19 3.59991 -0.02661 0.03244 -0.05635 -0.02385 3.57606 R20 3.02783 -0.09325 -0.08588 -0.16078 -0.24666 2.78117 A1 2.09414 -0.00683 -0.00036 -0.03248 -0.03334 2.06079 A2 2.07362 0.00706 0.00157 0.03355 0.03437 2.10798 A3 2.11021 -0.00084 -0.00308 -0.00550 -0.01033 2.09988 A4 2.23853 -0.00908 0.02268 -0.02983 -0.01569 2.22284 A5 1.84737 0.00348 -0.00613 0.04629 0.04096 1.88834 A6 1.48403 0.01247 0.06968 0.01188 0.08331 1.56734 A7 1.82571 0.00510 -0.00147 0.03868 0.03974 1.86545 A8 1.49860 0.01268 0.03309 0.07202 0.10547 1.60407 A9 1.99201 -0.00370 -0.02359 0.00373 -0.02234 1.96966 A10 2.11472 -0.00180 -0.00155 -0.01070 -0.01227 2.10245 A11 2.17427 0.00516 0.02418 0.00406 0.02820 2.20247 A12 2.02266 -0.00357 -0.01699 -0.00695 -0.02659 1.99607 A13 2.18048 0.00492 0.02539 0.00888 0.03458 2.21506 A14 2.07839 -0.00159 -0.00913 -0.00408 -0.01266 2.06573 A15 2.18709 -0.00134 0.01672 -0.01994 -0.01000 2.17708 A16 1.79790 -0.00231 -0.01143 -0.01283 -0.02574 1.77216 A17 1.52605 0.00465 0.01263 0.05563 0.06782 1.59387 A18 1.76246 0.00776 -0.02454 0.05820 0.03829 1.80075 A19 1.64362 -0.00130 0.06201 -0.02467 0.03598 1.67959 A20 2.63975 -0.00970 -0.04605 -0.07741 -0.12344 2.51631 A21 1.97355 0.01383 -0.01376 0.02917 0.01141 1.98496 A22 2.15685 0.00250 0.01948 0.02284 0.04199 2.19884 A23 2.15256 -0.01651 -0.00560 -0.05310 -0.05824 2.09433 A24 2.12079 0.00426 0.00785 0.01656 0.02440 2.14519 A25 2.11246 0.00316 0.00599 0.01292 0.01890 2.13137 A26 2.04993 -0.00742 -0.01384 -0.02948 -0.04332 2.00661 A27 2.13171 0.00227 0.00781 0.00967 0.01746 2.14917 A28 2.10709 0.00442 0.00656 0.01691 0.02346 2.13055 A29 2.04424 -0.00670 -0.01444 -0.02658 -0.04103 2.00321 A30 1.63507 0.00101 -0.01220 0.02627 0.01263 1.64769 A31 1.86368 0.01502 0.08779 -0.05703 0.02981 1.89349 A32 1.57811 0.00894 0.03222 0.03319 0.06566 1.64377 A33 2.05815 -0.01229 -0.05198 -0.01969 -0.07057 1.98758 A34 3.33140 0.01595 0.06356 0.05817 0.12428 3.45568 A35 2.71155 -0.03241 -0.10254 -0.19567 -0.29784 2.41371 D1 3.07731 -0.00982 -0.03915 -0.03668 -0.07586 3.00145 D2 0.91496 -0.01375 -0.04935 -0.12319 -0.17297 0.74200 D3 -1.79658 0.01866 0.05319 0.07248 0.12487 -1.67171 D4 -0.17527 -0.01585 -0.06481 -0.08136 -0.14576 -0.32103 D5 -2.33761 -0.01978 -0.07501 -0.16786 -0.24287 -2.58049 D6 1.23402 0.01263 0.02753 0.02781 0.05497 1.28899 D7 2.97180 -0.00563 -0.03505 -0.05232 -0.09008 2.88172 D8 -0.14775 0.00334 -0.00765 0.00267 -0.00339 -0.15115 D9 -0.06009 0.00119 -0.00962 -0.00407 -0.01396 -0.07405 D10 3.10354 0.01016 0.01777 0.05092 0.07273 -3.10692 D11 0.19379 0.01528 0.06820 0.08337 0.14957 0.34337 D12 -3.01569 0.01029 0.04668 0.03853 0.08538 -2.93030 D13 2.36484 0.01863 0.07609 0.17273 0.24670 2.61153 D14 -0.84464 0.01365 0.05458 0.12790 0.18251 -0.66214 D15 -1.20852 -0.01299 -0.04170 0.00335 -0.03997 -1.24849 D16 1.86518 -0.01798 -0.06321 -0.04149 -0.10416 1.76102 D17 -1.15292 0.01683 0.01804 0.02567 0.03254 -1.12039 D18 1.09873 0.00339 0.01397 -0.01889 0.00401 1.10274 D19 0.01971 -0.00358 0.00046 -0.00672 -0.00713 0.01257 D20 3.09873 -0.00830 -0.01972 -0.04753 -0.06809 3.03064 D21 -3.05133 0.00193 0.02326 0.04054 0.06344 -2.98789 D22 0.02769 -0.00279 0.00308 -0.00027 0.00248 0.03017 D23 -3.08396 0.00411 0.01942 0.02973 0.04979 -3.03417 D24 0.03876 0.00351 0.01339 0.02920 0.04323 0.08199 D25 -0.01763 -0.00182 -0.00517 -0.02008 -0.02589 -0.04352 D26 3.10510 -0.00241 -0.01121 -0.02060 -0.03246 3.07264 D27 -0.25230 -0.00938 -0.07233 -0.07182 -0.14158 -0.39388 D28 -2.23819 -0.01707 -0.03916 -0.12785 -0.16504 -2.40324 D29 1.37606 -0.00769 0.01042 -0.06265 -0.05043 1.32563 D30 2.94799 -0.00522 -0.05388 -0.03405 -0.08809 2.85990 D31 0.96210 -0.01291 -0.02071 -0.09008 -0.11156 0.85054 D32 -1.70683 -0.00352 0.02887 -0.02487 0.00306 -1.70377 D33 -3.11527 0.00168 0.00794 0.01510 0.02332 -3.09195 D34 0.02559 0.00243 0.00907 0.02063 0.02997 0.05556 D35 -0.03809 -0.00322 -0.01291 -0.02698 -0.04016 -0.07825 D36 3.10277 -0.00248 -0.01178 -0.02145 -0.03351 3.06926 D37 0.27348 0.01223 0.07807 0.08088 0.16002 0.43349 D38 -2.89009 0.00356 0.05023 0.02715 0.08044 -2.80966 D39 2.27608 0.01516 0.05105 0.10352 0.15318 2.42926 D40 -0.88749 0.00649 0.02321 0.04980 0.07360 -0.81389 D41 -1.29403 0.00754 0.02070 0.03147 0.05256 -1.24147 D42 1.82558 -0.00113 -0.00714 -0.02226 -0.02702 1.79856 D43 -1.15448 -0.00079 -0.01834 0.01270 -0.00576 -1.16024 D44 -2.75233 -0.01154 -0.05548 -0.02588 -0.08175 -2.83408 D45 1.03120 -0.00185 -0.00566 -0.00400 -0.00696 1.02424 D46 -0.56666 -0.01261 -0.04280 -0.04258 -0.08294 -0.64960 D47 -3.12256 0.00212 0.02246 -0.01255 0.00847 -3.11409 D48 1.56277 -0.00864 -0.01468 -0.05113 -0.06752 1.49525 D49 0.08355 -0.00717 -0.00068 -0.01629 -0.01607 0.06748 D50 1.94835 0.00853 0.08989 -0.07043 0.02045 1.96880 Item Value Threshold Converged? Maximum Force 0.093252 0.000450 NO RMS Force 0.016777 0.000300 NO Maximum Displacement 0.457070 0.001800 NO RMS Displacement 0.085470 0.001200 NO Predicted change in Energy=-7.644667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.245941 0.075722 0.290621 2 1 0 -7.329679 0.145969 0.283413 3 6 0 -5.450421 1.326835 0.000476 4 6 0 -3.924588 1.514554 0.121184 5 6 0 -3.190621 0.241016 0.116930 6 6 0 -4.108013 -1.041051 -0.027270 7 6 0 -5.647125 -1.095515 0.341780 8 1 0 -6.130349 -2.051294 0.511932 9 6 0 -1.864436 0.079036 0.088236 10 1 0 -1.391842 -0.893084 0.041907 11 1 0 -1.180416 0.919590 0.115365 12 6 0 -3.385629 2.736250 0.064330 13 1 0 -2.321714 2.910967 0.047169 14 1 0 -3.992050 3.628845 0.008638 15 1 0 -5.920648 2.167396 0.540546 16 1 0 -3.647121 -1.727352 0.710074 17 16 0 -4.345764 -0.720476 -1.833356 18 8 0 -5.325896 0.876678 -1.569724 19 8 0 -5.513778 -1.488370 -2.293875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086037 0.000000 3 C 1.510735 2.237434 0.000000 4 C 2.736353 3.673417 1.542068 0.000000 5 C 3.064713 4.143495 2.509832 1.469907 0.000000 6 C 2.432894 3.447416 2.722079 2.566476 1.583065 7 C 1.316432 2.091812 2.454172 3.135006 2.805581 8 H 2.141620 2.513678 3.483625 4.211097 3.748695 9 C 4.386178 5.469137 3.797893 2.511180 1.336349 10 H 4.956079 6.032899 4.626210 3.495398 2.127773 11 H 5.138324 6.200014 4.290920 2.807935 2.121648 12 C 3.912927 4.723672 2.500778 1.336506 2.503395 13 H 4.847416 5.725447 3.507201 2.127122 2.808648 14 H 4.217135 4.831739 2.725099 2.118359 3.483017 15 H 2.131521 2.477429 1.104235 2.141571 3.368003 16 H 3.190749 4.153625 3.617109 3.306620 2.105869 17 S 2.959034 3.759680 2.962210 2.998829 2.462202 18 O 2.224612 2.825456 1.638193 2.286859 2.794328 19 O 3.108386 3.551193 3.632277 4.168403 3.768264 6 7 8 9 10 6 C 0.000000 7 C 1.583676 0.000000 8 H 2.324043 1.084422 0.000000 9 C 2.510293 3.968953 4.787049 0.000000 10 H 2.721078 4.270636 4.900595 1.081901 0.000000 11 H 3.526369 4.905446 5.786645 1.084043 1.826440 12 C 3.846846 4.458000 5.536642 3.061925 4.140985 13 H 4.337608 5.215079 6.272618 2.868906 3.916055 14 H 4.671474 5.016955 6.090124 4.139350 5.216324 15 H 3.728565 3.280383 4.223996 4.584615 5.488649 16 H 1.107748 2.129524 2.512095 2.612984 2.495744 17 S 1.849660 2.562306 3.233604 3.238630 3.503150 18 O 2.745922 2.765246 3.681502 3.920047 4.605018 19 O 2.704398 2.668107 2.927387 4.631297 4.774997 11 12 13 14 15 11 H 0.000000 12 C 2.857591 0.000000 13 H 2.296257 1.078302 0.000000 14 H 3.905988 1.080544 1.818476 0.000000 15 H 4.920123 2.641344 3.707917 2.477550 0.000000 16 H 3.666690 4.517643 4.869306 5.412932 4.512951 17 S 4.062851 4.058574 4.562951 4.736523 4.056536 18 O 4.475084 3.145278 3.972126 3.441627 2.544195 19 O 5.511872 5.285599 5.918101 5.814044 4.643717 16 17 18 19 16 H 0.000000 17 S 2.823285 0.000000 18 O 3.846653 1.892369 0.000000 19 O 3.544747 1.471732 2.480553 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768569 1.583757 0.963753 2 1 0 -1.367611 2.488165 1.015412 3 6 0 0.469442 1.599440 0.098072 4 6 0 1.557188 0.510703 0.000923 5 6 0 1.099263 -0.798755 0.486978 6 6 0 -0.402992 -0.821413 0.985790 7 6 0 -1.213544 0.451378 1.466455 8 1 0 -2.105305 0.329609 2.071357 9 6 0 1.764313 -1.956091 0.422880 10 1 0 1.345701 -2.894192 0.762350 11 1 0 2.772025 -2.020681 0.028552 12 6 0 2.713022 0.761353 -0.621548 13 1 0 3.462574 0.006809 -0.799230 14 1 0 2.956218 1.740914 -1.007412 15 1 0 0.990349 2.559740 0.258738 16 1 0 -0.321448 -1.431471 1.906815 17 16 0 -1.026346 -0.810642 -0.755633 18 8 0 -0.386534 0.930858 -1.128297 19 8 0 -2.440929 -0.404714 -0.742487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5816078 1.0426720 0.8847923 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 350.7601665286 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 -0.016149 -0.014469 0.004030 Ang= -2.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.795807622993E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0023 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 -0.003379602 0.025264263 0.012823375 2 1 -0.001785141 0.007717446 0.004317510 3 6 0.027527491 -0.048203073 -0.043915596 4 6 -0.018059685 -0.014166683 0.009312843 5 6 -0.024661431 -0.021522278 0.003629769 6 6 -0.020600992 0.029231919 0.025323779 7 6 0.059680951 -0.005790450 -0.000740273 8 1 0.007700817 0.000230842 -0.001752171 9 6 -0.003414189 0.002149185 0.001880067 10 1 0.001746401 0.001985713 0.000679056 11 1 0.000883575 -0.002463219 0.000271578 12 6 -0.002325423 -0.003943624 0.001789891 13 1 0.000550696 0.001498961 -0.000003804 14 1 0.001481095 0.001995167 0.000617127 15 1 -0.009737318 0.009965693 -0.033523346 16 1 0.003001541 -0.015471799 -0.024323465 17 16 -0.048484110 0.023660818 0.011420261 18 8 0.012020425 0.010945568 0.036730386 19 8 0.017854901 -0.003084449 -0.004536987 ------------------------------------------------------------------- Cartesian Forces: Max 0.059680951 RMS 0.018923099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048937978 RMS 0.010877232 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= -7.95D-02 DEPred=-7.64D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-01 DXNew= 1.4270D+00 2.5799D+00 Trust test= 1.04D+00 RLast= 8.60D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01865 0.01883 0.02069 0.02070 0.02070 Eigenvalues --- 0.02071 0.02076 0.02185 0.02282 0.02432 Eigenvalues --- 0.02756 0.04064 0.04177 0.06405 0.07185 Eigenvalues --- 0.09037 0.10348 0.13377 0.15100 0.15528 Eigenvalues --- 0.15732 0.15878 0.15996 0.16000 0.16000 Eigenvalues --- 0.16081 0.18586 0.19777 0.22367 0.24577 Eigenvalues --- 0.24859 0.29294 0.34515 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37247 0.37280 Eigenvalues --- 0.37423 0.37949 0.39337 0.42680 0.44794 Eigenvalues --- 0.45386 0.45827 0.47656 0.50498 0.55918 Eigenvalues --- 0.80492 RFO step: Lambda=-5.24070125D-02 EMin= 1.86499528D-02 Quartic linear search produced a step of 0.61282. Iteration 1 RMS(Cart)= 0.09746732 RMS(Int)= 0.01638741 Iteration 2 RMS(Cart)= 0.01480108 RMS(Int)= 0.00328956 Iteration 3 RMS(Cart)= 0.00047472 RMS(Int)= 0.00325588 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00325588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05231 0.00225 0.00365 0.00846 0.01211 2.06442 R2 2.85488 -0.01891 0.00372 -0.03127 -0.02620 2.82868 R3 2.48770 0.02110 -0.09313 0.14231 0.05152 2.53922 R4 2.91409 -0.02354 -0.00850 -0.04147 -0.04880 2.86529 R5 2.08670 -0.00466 0.00075 -0.01071 -0.00997 2.07674 R6 3.09574 -0.04586 -0.00041 -0.12104 -0.12271 2.97302 R7 2.77772 -0.01080 -0.00963 -0.00912 -0.01644 2.76128 R8 2.52563 -0.00063 0.00508 -0.00498 0.00010 2.52573 R9 2.99156 -0.03443 -0.01727 -0.06625 -0.08286 2.90870 R10 2.52533 -0.00104 0.00740 -0.00722 0.00018 2.52551 R11 2.99271 -0.04894 -0.03049 -0.07819 -0.10801 2.88470 R12 2.09334 -0.00536 -0.00468 -0.00716 -0.01184 2.08150 R13 3.49535 -0.00074 0.07694 -0.02987 0.04605 3.54140 R14 2.04926 -0.00391 -0.01845 0.00657 -0.01189 2.03737 R15 2.04450 -0.00105 0.00551 -0.00573 -0.00022 2.04428 R16 2.04854 -0.00135 0.00512 -0.00603 -0.00091 2.04763 R17 2.03770 0.00079 0.00640 -0.00126 0.00514 2.04283 R18 2.04193 0.00079 0.00796 -0.00226 0.00570 2.04763 R19 3.57606 -0.02209 -0.01462 -0.07707 -0.09630 3.47976 R20 2.78117 -0.01114 -0.15116 0.06405 -0.08712 2.69406 A1 2.06079 -0.00311 -0.02043 -0.01312 -0.03325 2.02754 A2 2.10798 0.00992 0.02106 0.03568 0.05663 2.16461 A3 2.09988 -0.00791 -0.00633 -0.02926 -0.04078 2.05910 A4 2.22284 -0.01011 -0.00961 -0.04422 -0.06504 2.15780 A5 1.88834 0.00188 0.02510 0.02144 0.04838 1.93671 A6 1.56734 0.01003 0.05106 0.05889 0.11511 1.68245 A7 1.86545 0.00792 0.02436 0.03646 0.06818 1.93363 A8 1.60407 0.00369 0.06463 0.02279 0.09523 1.69929 A9 1.96966 0.00408 -0.01369 0.02157 0.00288 1.97255 A10 2.10245 -0.00102 -0.00752 -0.00056 -0.00756 2.09489 A11 2.20247 -0.00366 0.01728 -0.02465 -0.00631 2.19616 A12 1.99607 0.00346 -0.01629 0.01622 -0.00535 1.99072 A13 2.21506 -0.00561 0.02119 -0.02902 -0.00627 2.20880 A14 2.06573 0.00173 -0.00776 0.00981 0.00328 2.06902 A15 2.17708 -0.00164 -0.00613 -0.03269 -0.04850 2.12859 A16 1.77216 0.00406 -0.01577 0.02909 0.01582 1.78798 A17 1.59387 -0.00181 0.04156 0.00508 0.05161 1.64548 A18 1.80075 0.00475 0.02346 0.02751 0.05441 1.85516 A19 1.67959 -0.00247 0.02205 0.01438 0.03867 1.71826 A20 2.51631 -0.00475 -0.07565 -0.06770 -0.14614 2.37017 A21 1.98496 0.00603 0.00699 0.01209 0.01360 1.99856 A22 2.19884 0.00268 0.02573 0.01065 0.03572 2.23456 A23 2.09433 -0.00943 -0.03569 -0.02644 -0.06134 2.03299 A24 2.14519 0.00180 0.01495 0.00229 0.01722 2.16241 A25 2.13137 0.00138 0.01159 0.00174 0.01330 2.14467 A26 2.00661 -0.00318 -0.02655 -0.00408 -0.03065 1.97596 A27 2.14917 0.00030 0.01070 -0.00230 0.00839 2.15756 A28 2.13055 0.00224 0.01438 0.00439 0.01875 2.14930 A29 2.00321 -0.00253 -0.02514 -0.00181 -0.02698 1.97623 A30 1.64769 0.00495 0.00774 0.04453 0.04699 1.69469 A31 1.89349 0.01003 0.01827 0.02955 0.04391 1.93739 A32 1.64377 0.01045 0.04024 0.04598 0.08443 1.72820 A33 1.98758 0.00171 -0.04325 0.00537 -0.04045 1.94713 A34 3.45568 0.01191 0.07616 0.08033 0.16348 3.61916 A35 2.41371 -0.01677 -0.18252 -0.11273 -0.29513 2.11857 D1 3.00145 -0.00603 -0.04649 -0.06495 -0.10978 2.89167 D2 0.74200 -0.01075 -0.10600 -0.10519 -0.21262 0.52937 D3 -1.67171 0.00601 0.07652 0.00754 0.08251 -1.58920 D4 -0.32103 -0.01175 -0.08933 -0.10241 -0.18663 -0.50766 D5 -2.58049 -0.01648 -0.14884 -0.14265 -0.28946 -2.86995 D6 1.28899 0.00029 0.03369 -0.02992 0.00567 1.29466 D7 2.88172 -0.00496 -0.05520 -0.03151 -0.08900 2.79272 D8 -0.15115 0.00331 -0.00208 0.00978 0.00875 -0.14240 D9 -0.07405 0.00235 -0.00855 0.01231 0.00482 -0.06923 D10 -3.10692 0.01062 0.04457 0.05360 0.10256 -3.00435 D11 0.34337 0.01220 0.09166 0.09922 0.18664 0.53001 D12 -2.93030 0.00738 0.05233 0.06955 0.11944 -2.81086 D13 2.61153 0.01471 0.15118 0.13396 0.28193 2.89347 D14 -0.66214 0.00989 0.11184 0.10429 0.21473 -0.44741 D15 -1.24849 -0.00275 -0.02449 0.00984 -0.01502 -1.26351 D16 1.76102 -0.00758 -0.06383 -0.01983 -0.08222 1.67880 D17 -1.12039 0.00734 0.01994 0.01955 0.02882 -1.09157 D18 1.10274 -0.00230 0.00246 -0.02191 -0.00912 1.09362 D19 0.01257 -0.00390 -0.00437 -0.00797 -0.01340 -0.00083 D20 3.03064 -0.00773 -0.04173 -0.03602 -0.07708 2.95355 D21 -2.98789 0.00096 0.03887 0.02125 0.05848 -2.92941 D22 0.03017 -0.00287 0.00152 -0.00680 -0.00520 0.02497 D23 -3.03417 0.00235 0.03051 0.00819 0.03845 -2.99572 D24 0.08199 0.00306 0.02649 0.02210 0.04834 0.13033 D25 -0.04352 -0.00251 -0.01587 -0.02166 -0.03727 -0.08080 D26 3.07264 -0.00180 -0.01989 -0.00775 -0.02739 3.04525 D27 -0.39388 -0.00733 -0.08677 -0.08029 -0.16424 -0.55812 D28 -2.40324 -0.01628 -0.10114 -0.12410 -0.22210 -2.62534 D29 1.32563 -0.01184 -0.03091 -0.06327 -0.09079 1.23485 D30 2.85990 -0.00328 -0.05399 -0.05178 -0.10539 2.75451 D31 0.85054 -0.01222 -0.06836 -0.09560 -0.16326 0.68728 D32 -1.70377 -0.00779 0.00187 -0.03477 -0.03194 -1.73571 D33 -3.09195 0.00141 0.01429 0.01024 0.02409 -3.06787 D34 0.05556 0.00228 0.01837 0.02000 0.03793 0.09349 D35 -0.07825 -0.00247 -0.02461 -0.01855 -0.04272 -0.12097 D36 3.06926 -0.00160 -0.02053 -0.00879 -0.02888 3.04038 D37 0.43349 0.00757 0.09806 0.07568 0.17194 0.60543 D38 -2.80966 0.00060 0.04929 0.03947 0.09209 -2.71757 D39 2.42926 0.01621 0.09387 0.11998 0.21032 2.63958 D40 -0.81389 0.00924 0.04510 0.08377 0.13048 -0.68342 D41 -1.24147 0.01184 0.03221 0.06520 0.09351 -1.14796 D42 1.79856 0.00487 -0.01656 0.02899 0.01367 1.81223 D43 -1.16024 0.00645 -0.00353 0.03073 0.03021 -1.13002 D44 -2.83408 -0.00746 -0.05010 -0.03666 -0.08550 -2.91958 D45 1.02424 0.00427 -0.00426 -0.00006 -0.00382 1.02042 D46 -0.64960 -0.00964 -0.05083 -0.06746 -0.11954 -0.76914 D47 -3.11409 0.00461 0.00519 0.01005 0.01602 -3.09808 D48 1.49525 -0.00930 -0.04138 -0.05734 -0.09970 1.39555 D49 0.06748 -0.00559 -0.00985 -0.01380 -0.02357 0.04390 D50 1.96880 0.00615 0.01253 0.02552 0.04164 2.01044 Item Value Threshold Converged? Maximum Force 0.048938 0.000450 NO RMS Force 0.010877 0.000300 NO Maximum Displacement 0.662624 0.001800 NO RMS Displacement 0.105307 0.001200 NO Predicted change in Energy=-5.644195D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.210695 0.098597 0.381420 2 1 0 -7.298867 0.195022 0.385703 3 6 0 -5.442743 1.305375 -0.059676 4 6 0 -3.952535 1.478952 0.159767 5 6 0 -3.224496 0.212048 0.165790 6 6 0 -4.115326 -1.024671 -0.049027 7 6 0 -5.559686 -1.075280 0.442423 8 1 0 -5.972135 -2.054960 0.622641 9 6 0 -1.897507 0.056421 0.134821 10 1 0 -1.403977 -0.904345 0.074714 11 1 0 -1.206204 0.889244 0.185881 12 6 0 -3.404229 2.696140 0.094942 13 1 0 -2.338068 2.873983 0.111589 14 1 0 -3.987752 3.604825 0.006112 15 1 0 -5.983910 2.228719 0.189900 16 1 0 -3.572836 -1.807054 0.504911 17 16 0 -4.451413 -0.643295 -1.852796 18 8 0 -5.378941 0.924726 -1.584855 19 8 0 -5.514711 -1.448733 -2.355883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092444 0.000000 3 C 1.496873 2.208266 0.000000 4 C 2.655898 3.591303 1.516247 0.000000 5 C 2.996123 4.080337 2.483308 1.461206 0.000000 6 C 2.416109 3.436797 2.681652 2.517583 1.539220 7 C 1.343696 2.154445 2.435835 3.030995 2.680830 8 H 2.180116 2.622742 3.469533 4.096532 3.591317 9 C 4.320437 5.408959 3.763829 2.499471 1.336442 10 H 4.919807 6.004586 4.605709 3.490342 2.137502 11 H 5.070333 6.135341 4.264003 2.809051 2.128967 12 C 3.834781 4.637708 2.472584 1.336558 2.491593 13 H 4.772087 5.644598 3.482652 2.134229 2.806170 14 H 4.168449 4.768053 2.721911 2.131710 3.481235 15 H 2.150705 2.429686 1.098961 2.165535 3.417881 16 H 3.256540 4.231528 3.674578 3.325828 2.076805 17 S 2.938911 3.717748 2.827601 2.967023 2.512295 18 O 2.289223 2.846345 1.573256 2.320669 2.866060 19 O 3.220474 3.660797 3.586482 4.164160 3.789738 6 7 8 9 10 6 C 0.000000 7 C 1.526519 0.000000 8 H 2.227190 1.078131 0.000000 9 C 2.474122 3.845376 4.615029 0.000000 10 H 2.716837 4.175446 4.742595 1.081784 0.000000 11 H 3.490163 4.783092 5.619003 1.083559 1.807881 12 C 3.790886 4.357791 5.426376 3.039723 4.118848 13 H 4.287650 5.107343 6.145087 2.851892 3.892255 14 H 4.631581 4.956281 6.029183 4.120298 5.197423 15 H 3.759420 3.340680 4.305497 4.628239 5.550238 16 H 1.101484 2.118247 2.414944 2.533029 2.388285 17 S 1.874029 2.585133 3.230044 3.310991 3.615288 18 O 2.784894 2.853515 3.755455 3.978896 4.679744 19 O 2.731244 2.823474 3.073818 4.642549 4.806485 11 12 13 14 15 11 H 0.000000 12 C 2.846832 0.000000 13 H 2.286006 1.081020 0.000000 14 H 3.891491 1.083558 1.807405 0.000000 15 H 4.961923 2.623405 3.703331 2.431480 0.000000 16 H 3.601771 4.524960 4.857104 5.450632 4.711685 17 S 4.127501 4.005259 4.549316 4.660155 3.843126 18 O 4.533045 3.139922 3.990543 3.413138 2.283888 19 O 5.521769 5.257437 5.904688 5.783517 4.497200 16 17 18 19 16 H 0.000000 17 S 2.772186 0.000000 18 O 3.884811 1.841410 0.000000 19 O 3.476120 1.425633 2.499244 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666745 1.481159 1.158812 2 1 0 -1.251333 2.394129 1.293636 3 6 0 0.423176 1.540378 0.134512 4 6 0 1.526972 0.506946 0.022016 5 6 0 1.106845 -0.826394 0.447247 6 6 0 -0.356617 -0.902835 0.918025 7 6 0 -1.046512 0.272314 1.606015 8 1 0 -1.880789 0.032656 2.245478 9 6 0 1.782968 -1.966384 0.275906 10 1 0 1.401699 -2.940973 0.549889 11 1 0 2.783326 -2.000321 -0.139105 12 6 0 2.652812 0.799751 -0.636116 13 1 0 3.419050 0.072218 -0.864544 14 1 0 2.881378 1.791916 -1.006878 15 1 0 0.831326 2.557473 0.052982 16 1 0 -0.325851 -1.718918 1.657165 17 16 0 -1.068438 -0.672485 -0.800182 18 8 0 -0.446884 1.038694 -1.076456 19 8 0 -2.465765 -0.395947 -0.741570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5762725 1.0422895 0.9074363 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 351.8479399638 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999059 -0.039675 -0.017468 -0.000938 Ang= -4.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.204267389930E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-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 0.001539078 -0.006536175 0.005763613 2 1 0.003402953 0.001032485 0.008423924 3 6 0.002985906 -0.021736448 -0.046124651 4 6 -0.008131395 0.001907892 0.003513152 5 6 -0.009222154 -0.016641000 -0.002206380 6 6 -0.010058921 0.019491700 0.023434744 7 6 0.022316307 0.017940993 -0.008757954 8 1 -0.001352866 0.000574137 0.003592678 9 6 0.003130880 0.003526523 0.003914858 10 1 -0.000020897 0.001231399 0.000364941 11 1 -0.000128065 -0.001279514 0.000551067 12 6 0.001365528 0.001015349 0.003357663 13 1 -0.000086908 0.000126754 0.000879750 14 1 0.000666910 -0.000372717 0.000661714 15 1 -0.003717446 0.002940607 -0.016978662 16 1 0.000723606 -0.015978642 -0.020419651 17 16 -0.003765111 0.039720756 0.013965733 18 8 0.015908457 -0.003757770 0.039029506 19 8 -0.015555861 -0.023206331 -0.012966046 ------------------------------------------------------------------- Cartesian Forces: Max 0.046124651 RMS 0.013719299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039509441 RMS 0.007257080 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= -5.92D-02 DEPred=-5.64D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.67D-01 DXNew= 2.4000D+00 2.9010D+00 Trust test= 1.05D+00 RLast= 9.67D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01789 0.01878 0.02066 0.02070 0.02071 Eigenvalues --- 0.02071 0.02101 0.02196 0.02213 0.02577 Eigenvalues --- 0.03160 0.03654 0.04184 0.06598 0.07650 Eigenvalues --- 0.08915 0.10232 0.12990 0.14840 0.15255 Eigenvalues --- 0.15389 0.15943 0.15998 0.16000 0.16009 Eigenvalues --- 0.16114 0.18447 0.19305 0.22228 0.24127 Eigenvalues --- 0.24680 0.28847 0.36489 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37252 0.37277 Eigenvalues --- 0.37629 0.38238 0.39259 0.42693 0.43541 Eigenvalues --- 0.44803 0.45394 0.47735 0.51333 0.52267 Eigenvalues --- 0.80576 RFO step: Lambda=-2.87580778D-02 EMin= 1.78882914D-02 Quartic linear search produced a step of 0.82233. Iteration 1 RMS(Cart)= 0.11843277 RMS(Int)= 0.02076557 Iteration 2 RMS(Cart)= 0.02261242 RMS(Int)= 0.00617904 Iteration 3 RMS(Cart)= 0.00062169 RMS(Int)= 0.00615569 Iteration 4 RMS(Cart)= 0.00000274 RMS(Int)= 0.00615569 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00615569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06442 -0.00327 0.00996 -0.01664 -0.00668 2.05774 R2 2.82868 -0.00421 -0.02154 0.00172 -0.01837 2.81031 R3 2.53922 -0.01025 0.04237 -0.07272 -0.02506 2.51415 R4 2.86529 -0.00561 -0.04013 0.01017 -0.02876 2.83653 R5 2.07674 0.00045 -0.00820 0.00756 -0.00063 2.07610 R6 2.97302 -0.03951 -0.10091 -0.09337 -0.19674 2.77628 R7 2.76128 0.00010 -0.01352 0.02137 0.01362 2.77490 R8 2.52573 0.00126 0.00008 0.00747 0.00755 2.53328 R9 2.90870 -0.01269 -0.06814 -0.00849 -0.07345 2.83526 R10 2.52551 0.00244 0.00014 0.01215 0.01229 2.53780 R11 2.88470 -0.02085 -0.08882 -0.02595 -0.11168 2.77303 R12 2.08150 0.00144 -0.00973 0.01164 0.00191 2.08341 R13 3.54140 -0.00014 0.03787 -0.00947 0.02518 3.56659 R14 2.03737 0.00060 -0.00978 0.00464 -0.00514 2.03223 R15 2.04428 -0.00112 -0.00018 -0.00267 -0.00285 2.04142 R16 2.04763 -0.00104 -0.00075 -0.00202 -0.00277 2.04486 R17 2.04283 -0.00005 0.00422 -0.00072 0.00351 2.04634 R18 2.04763 -0.00073 0.00468 -0.00331 0.00137 2.04900 R19 3.47976 -0.01864 -0.07919 -0.07424 -0.16432 3.31544 R20 2.69406 0.02929 -0.07164 0.11288 0.04125 2.73530 A1 2.02754 0.00194 -0.02735 0.03428 0.01056 2.03810 A2 2.16461 -0.00058 0.04657 -0.02757 0.02376 2.18837 A3 2.05910 -0.00209 -0.03354 -0.00079 -0.04629 2.01281 A4 2.15780 -0.00744 -0.05348 -0.04812 -0.11999 2.03781 A5 1.93671 0.00119 0.03978 -0.00448 0.04076 1.97747 A6 1.68245 0.00489 0.09466 0.03806 0.14208 1.82452 A7 1.93363 0.00426 0.05607 0.00122 0.07349 2.00712 A8 1.69929 0.00320 0.07831 0.02352 0.11689 1.81618 A9 1.97255 -0.00084 0.00237 -0.00602 -0.01542 1.95713 A10 2.09489 0.00349 -0.00622 0.02104 0.01888 2.11377 A11 2.19616 -0.00297 -0.00519 -0.01040 -0.00958 2.18658 A12 1.99072 -0.00011 -0.00440 -0.00667 -0.02126 1.96946 A13 2.20880 -0.00649 -0.00515 -0.02308 -0.02280 2.18599 A14 2.06902 0.00640 0.00270 0.03395 0.04039 2.10940 A15 2.12859 -0.00327 -0.03988 -0.03737 -0.09293 2.03566 A16 1.78798 0.00381 0.01301 0.04323 0.06654 1.85452 A17 1.64548 0.00054 0.04244 0.02372 0.07721 1.72269 A18 1.85516 0.00493 0.04474 0.03186 0.08221 1.93737 A19 1.71826 -0.00168 0.03180 0.01312 0.05108 1.76934 A20 2.37017 -0.00642 -0.12018 -0.09634 -0.22334 2.14683 A21 1.99856 0.00653 0.01118 0.02934 0.03080 2.02936 A22 2.23456 -0.00704 0.02937 -0.05860 -0.02591 2.20865 A23 2.03299 -0.00001 -0.05044 0.03408 -0.01302 2.01997 A24 2.16241 0.00028 0.01416 -0.00191 0.01217 2.17458 A25 2.14467 0.00056 0.01094 0.00139 0.01225 2.15691 A26 1.97596 -0.00084 -0.02521 0.00033 -0.02496 1.95100 A27 2.15756 -0.00013 0.00690 -0.00097 0.00577 2.16333 A28 2.14930 0.00044 0.01542 -0.00189 0.01336 2.16266 A29 1.97623 -0.00029 -0.02218 0.00317 -0.01918 1.95706 A30 1.69469 -0.00221 0.03864 -0.00822 0.01982 1.71451 A31 1.93739 0.00159 0.03611 -0.01517 0.01592 1.95331 A32 1.72820 0.00601 0.06943 0.02932 0.09878 1.82698 A33 1.94713 0.00876 -0.03326 0.03950 0.00232 1.94946 A34 3.61916 0.00608 0.13444 0.03358 0.18283 3.80199 A35 2.11857 -0.00520 -0.24270 0.01962 -0.22338 1.89519 D1 2.89167 -0.00647 -0.09028 -0.11950 -0.20305 2.68861 D2 0.52937 -0.00628 -0.17485 -0.05698 -0.23352 0.29586 D3 -1.58920 -0.00108 0.06785 -0.07661 -0.01013 -1.59933 D4 -0.50766 -0.00942 -0.15347 -0.10041 -0.24187 -0.74953 D5 -2.86995 -0.00923 -0.23804 -0.03789 -0.27234 3.14090 D6 1.29466 -0.00403 0.00466 -0.05752 -0.04895 1.24571 D7 2.79272 -0.00051 -0.07319 0.05911 -0.01212 2.78060 D8 -0.14240 0.00232 0.00719 0.02489 0.03233 -0.11007 D9 -0.06923 0.00232 0.00396 0.02812 0.03397 -0.03526 D10 -3.00435 0.00515 0.08434 -0.00609 0.07843 -2.92593 D11 0.53001 0.00822 0.15348 0.08552 0.22877 0.75878 D12 -2.81086 0.00619 0.09822 0.10717 0.19858 -2.61228 D13 2.89347 0.00688 0.23184 0.02100 0.24555 3.13902 D14 -0.44741 0.00485 0.17658 0.04265 0.21537 -0.23204 D15 -1.26351 0.00201 -0.01235 0.03545 0.02237 -1.24114 D16 1.67880 -0.00002 -0.06761 0.05710 -0.00781 1.67099 D17 -1.09157 0.00624 0.02370 0.03538 0.04449 -1.04708 D18 1.09362 0.00044 -0.00750 0.00003 0.00579 1.09941 D19 -0.00083 -0.00252 -0.01102 -0.01607 -0.02793 -0.02875 D20 2.95355 -0.00301 -0.06339 0.01434 -0.04500 2.90856 D21 -2.92941 -0.00124 0.04809 -0.04351 -0.00005 -2.92946 D22 0.02497 -0.00173 -0.00428 -0.01310 -0.01712 0.00785 D23 -2.99572 0.00020 0.03162 -0.03252 -0.00191 -2.99763 D24 0.13033 0.00147 0.03975 -0.00569 0.03305 0.16338 D25 -0.08080 -0.00171 -0.03065 -0.00665 -0.03629 -0.11709 D26 3.04525 -0.00043 -0.02252 0.02018 -0.00133 3.04392 D27 -0.55812 -0.00443 -0.13506 -0.04228 -0.17080 -0.72892 D28 -2.62534 -0.01215 -0.18264 -0.09809 -0.27348 -2.89882 D29 1.23485 -0.00680 -0.07466 -0.01912 -0.08828 1.14657 D30 2.75451 -0.00255 -0.08666 -0.06386 -0.14762 2.60689 D31 0.68728 -0.01028 -0.13425 -0.11967 -0.25030 0.43698 D32 -1.73571 -0.00492 -0.02626 -0.04070 -0.06510 -1.80081 D33 -3.06787 0.00036 0.01981 -0.01435 0.00413 -3.06374 D34 0.09349 0.00115 0.03119 -0.00195 0.02791 0.12140 D35 -0.12097 -0.00085 -0.03513 0.01308 -0.02072 -0.14169 D36 3.04038 -0.00006 -0.02375 0.02548 0.00306 3.04344 D37 0.60543 0.00568 0.14139 0.04547 0.18220 0.78763 D38 -2.71757 0.00219 0.07573 0.06391 0.14030 -2.57726 D39 2.63958 0.01285 0.17295 0.10644 0.27509 2.91467 D40 -0.68342 0.00936 0.10730 0.12488 0.23320 -0.45022 D41 -1.14796 0.00701 0.07690 0.01808 0.08769 -1.06026 D42 1.81223 0.00352 0.01124 0.03652 0.04580 1.85803 D43 -1.13002 0.00203 0.02484 0.00916 0.03755 -1.09247 D44 -2.91958 -0.00394 -0.07031 -0.01618 -0.08444 -3.00402 D45 1.02042 -0.00152 -0.00314 -0.02144 -0.02610 0.99432 D46 -0.76914 -0.00750 -0.09830 -0.04678 -0.14809 -0.91723 D47 -3.09808 -0.00110 0.01317 -0.03451 -0.01757 -3.11565 D48 1.39555 -0.00707 -0.08198 -0.05985 -0.13957 1.25599 D49 0.04390 -0.00264 -0.01939 -0.01153 -0.03012 0.01378 D50 2.01044 -0.00028 0.03425 -0.02313 0.01616 2.02660 Item Value Threshold Converged? Maximum Force 0.039509 0.000450 NO RMS Force 0.007257 0.000300 NO Maximum Displacement 0.761589 0.001800 NO RMS Displacement 0.134782 0.001200 NO Predicted change in Energy=-3.885191D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.137538 0.138072 0.470903 2 1 0 -7.215410 0.235169 0.591248 3 6 0 -5.432243 1.270001 -0.187064 4 6 0 -3.982774 1.454483 0.156587 5 6 0 -3.252526 0.180687 0.177034 6 6 0 -4.132736 -0.999934 -0.110063 7 6 0 -5.456164 -1.003407 0.523860 8 1 0 -5.846995 -1.971036 0.783579 9 6 0 -1.915768 0.053944 0.199774 10 1 0 -1.387886 -0.887007 0.145513 11 1 0 -1.237235 0.889022 0.314513 12 6 0 -3.418490 2.670463 0.149134 13 1 0 -2.355741 2.844685 0.262410 14 1 0 -3.975329 3.595137 0.046271 15 1 0 -6.024592 2.194894 -0.213115 16 1 0 -3.554374 -1.893328 0.177754 17 16 0 -4.577967 -0.595853 -1.899085 18 8 0 -5.418828 0.917192 -1.613153 19 8 0 -5.593434 -1.487469 -2.417723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088907 0.000000 3 C 1.487153 2.203708 0.000000 4 C 2.544551 3.482182 1.501029 0.000000 5 C 2.900253 3.984845 2.463806 1.468413 0.000000 6 C 2.377354 3.394141 2.616726 2.473409 1.500353 7 C 1.330433 2.152571 2.382094 2.889116 2.525546 8 H 2.151864 2.603247 3.408591 3.950015 3.424774 9 C 4.231304 5.317171 3.740860 2.497176 1.342946 10 H 4.869893 5.951302 4.595663 3.495160 2.148918 11 H 4.959975 6.020189 4.242029 2.807609 2.140570 12 C 3.729580 4.532408 2.475787 1.340553 2.495458 13 H 4.655235 5.525766 3.485186 2.142685 2.812188 14 H 4.099605 4.699416 2.753779 2.143508 3.492566 15 H 2.170519 2.430138 1.098627 2.203159 3.448709 16 H 3.299282 4.254958 3.696774 3.375176 2.095865 17 S 2.930487 3.721353 2.672493 2.963768 2.582649 18 O 2.338132 2.924422 1.469145 2.341562 2.905181 19 O 3.358957 3.827819 3.550418 4.228046 3.872383 6 7 8 9 10 6 C 0.000000 7 C 1.467423 0.000000 8 H 2.163404 1.075411 0.000000 9 C 2.474188 3.709101 4.460485 0.000000 10 H 2.759035 4.087490 4.633131 1.080275 0.000000 11 H 3.483152 4.628658 5.445167 1.082094 1.790402 12 C 3.748219 4.217803 5.276710 3.017766 4.096213 13 H 4.251770 4.948615 5.970899 2.825904 3.856933 14 H 4.600424 4.854645 5.918534 4.099440 5.176324 15 H 3.714386 3.330972 4.287180 4.651513 5.579047 16 H 1.102494 2.128039 2.372588 2.545071 2.389015 17 S 1.887356 2.609213 3.270818 3.451775 3.800233 18 O 2.754757 2.873486 3.777501 4.037739 4.753581 19 O 2.774279 2.984304 3.247532 4.769955 4.961589 11 12 13 14 15 11 H 0.000000 12 C 2.821126 0.000000 13 H 2.253527 1.082876 0.000000 14 H 3.859037 1.084285 1.798044 0.000000 15 H 4.990238 2.673791 3.756171 2.495484 0.000000 16 H 3.623439 4.565903 4.888011 5.506155 4.792527 17 S 4.273799 4.025967 4.631161 4.659612 3.567000 18 O 4.604608 3.190764 4.076208 3.465368 1.989869 19 O 5.664741 5.348601 6.036003 5.875578 4.313466 16 17 18 19 16 H 0.000000 17 S 2.654137 0.000000 18 O 3.818712 1.754454 0.000000 19 O 3.325505 1.447459 2.541695 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488821 1.333101 1.350788 2 1 0 -1.014461 2.225792 1.686233 3 6 0 0.350000 1.468471 0.130263 4 6 0 1.500275 0.514160 -0.008467 5 6 0 1.126462 -0.859183 0.352680 6 6 0 -0.297938 -0.973998 0.809802 7 6 0 -0.791175 0.084865 1.697977 8 1 0 -1.525219 -0.218180 2.423133 9 6 0 1.856074 -1.955582 0.089851 10 1 0 1.540033 -2.967240 0.298799 11 1 0 2.855072 -1.924508 -0.324835 12 6 0 2.618196 0.866739 -0.658869 13 1 0 3.420723 0.180199 -0.898099 14 1 0 2.831682 1.876456 -0.991388 15 1 0 0.578894 2.511935 -0.126199 16 1 0 -0.390417 -1.964075 1.285922 17 16 0 -1.155004 -0.528966 -0.811770 18 8 0 -0.547548 1.108775 -0.975817 19 8 0 -2.584286 -0.374820 -0.642858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6098322 1.0236802 0.9096683 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 352.8610152463 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998620 -0.042657 -0.030550 -0.002387 Ang= -6.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153428749632E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9996 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 -0.018057242 0.004920305 -0.000803058 2 1 0.002924742 0.001114794 0.010110696 3 6 -0.014964038 0.010703325 -0.018829282 4 6 0.010735412 0.015499423 -0.002067560 5 6 0.014852731 -0.000111397 -0.005616868 6 6 0.015029018 0.000677241 0.006850619 7 6 -0.005239945 -0.012428980 -0.000252449 8 1 -0.004368045 -0.003744622 0.008630493 9 6 -0.003229310 0.002510198 0.005903827 10 1 -0.001618342 -0.000054263 -0.000299700 11 1 -0.001245953 0.000100949 0.000313377 12 6 -0.000815875 -0.002199888 0.005988779 13 1 -0.000760644 -0.001180238 0.000790602 14 1 -0.000412553 -0.001995306 -0.000068870 15 1 -0.002467094 0.008403175 0.003692605 16 1 -0.002073522 -0.010218798 -0.013531093 17 16 0.000415684 0.011968466 -0.007499317 18 8 0.013561838 -0.015744526 0.006140542 19 8 -0.002266861 -0.008219858 0.000546657 ------------------------------------------------------------------- Cartesian Forces: Max 0.018829282 RMS 0.007901972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019983091 RMS 0.004891053 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.58D-02 DEPred=-3.89D-02 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 4.0363D+00 3.3101D+00 Trust test= 9.21D-01 RLast= 1.10D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01756 0.01887 0.02070 0.02070 0.02073 Eigenvalues --- 0.02075 0.02108 0.02220 0.02260 0.02732 Eigenvalues --- 0.03607 0.03970 0.04335 0.07012 0.08110 Eigenvalues --- 0.08611 0.10076 0.12324 0.14172 0.14794 Eigenvalues --- 0.14858 0.15918 0.15990 0.16000 0.16006 Eigenvalues --- 0.16017 0.18121 0.19132 0.21982 0.23920 Eigenvalues --- 0.24430 0.28269 0.36327 0.37164 0.37214 Eigenvalues --- 0.37230 0.37230 0.37231 0.37237 0.37251 Eigenvalues --- 0.37516 0.38052 0.38959 0.42890 0.43306 Eigenvalues --- 0.44262 0.45393 0.48402 0.51941 0.56568 Eigenvalues --- 0.81030 RFO step: Lambda=-1.37218021D-02 EMin= 1.75592221D-02 Quartic linear search produced a step of 0.14542. Iteration 1 RMS(Cart)= 0.07098038 RMS(Int)= 0.00330571 Iteration 2 RMS(Cart)= 0.00422813 RMS(Int)= 0.00097739 Iteration 3 RMS(Cart)= 0.00001280 RMS(Int)= 0.00097731 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05774 -0.00168 -0.00097 -0.00519 -0.00617 2.05157 R2 2.81031 0.01307 -0.00267 0.02469 0.02195 2.83226 R3 2.51415 0.01610 -0.00364 0.02302 0.02004 2.53419 R4 2.83653 0.01265 -0.00418 0.02351 0.01932 2.85585 R5 2.07610 0.00832 -0.00009 0.02043 0.02033 2.09644 R6 2.77628 0.00115 -0.02861 -0.00309 -0.03191 2.74437 R7 2.77490 0.00821 0.00198 0.01645 0.01914 2.79403 R8 2.53328 -0.00575 0.00110 -0.01344 -0.01235 2.52093 R9 2.83526 0.01148 -0.01068 0.01395 0.00381 2.83907 R10 2.53780 -0.00621 0.00179 -0.01457 -0.01279 2.52501 R11 2.77303 0.01998 -0.01624 0.02652 0.01092 2.78395 R12 2.08341 0.00366 0.00028 0.00493 0.00521 2.08862 R13 3.56659 0.00352 0.00366 0.00593 0.00905 3.57564 R14 2.03223 0.00704 -0.00075 0.01117 0.01042 2.04265 R15 2.04142 -0.00073 -0.00041 -0.00136 -0.00177 2.03965 R16 2.04486 -0.00067 -0.00040 -0.00150 -0.00190 2.04296 R17 2.04634 -0.00085 0.00051 -0.00119 -0.00068 2.04566 R18 2.04900 -0.00148 0.00020 -0.00248 -0.00228 2.04672 R19 3.31544 -0.00165 -0.02390 -0.03197 -0.05718 3.25826 R20 2.73530 0.00646 0.00600 -0.02032 -0.01432 2.72098 A1 2.03810 0.00357 0.00154 0.01825 0.01987 2.05797 A2 2.18837 -0.00176 0.00346 0.00109 0.00505 2.19342 A3 2.01281 -0.00133 -0.00673 0.00173 -0.00783 2.00498 A4 2.03781 -0.00067 -0.01745 -0.04602 -0.06675 1.97106 A5 1.97747 -0.00022 0.00593 -0.00074 0.00465 1.98213 A6 1.82452 -0.00137 0.02066 0.02104 0.04303 1.86755 A7 2.00712 -0.00186 0.01069 -0.01433 -0.00321 2.00391 A8 1.81618 -0.00267 0.01700 -0.00201 0.01760 1.83378 A9 1.95713 0.00011 -0.00224 0.00652 0.00192 1.95905 A10 2.11377 0.00259 0.00275 0.00938 0.01251 2.12628 A11 2.18658 -0.00254 -0.00139 -0.00293 -0.00378 2.18280 A12 1.96946 0.00194 -0.00309 0.00719 0.00208 1.97154 A13 2.18599 -0.00438 -0.00332 -0.00847 -0.01160 2.17439 A14 2.10940 0.00254 0.00587 0.01282 0.01890 2.12831 A15 2.03566 -0.00272 -0.01351 -0.03113 -0.04685 1.98880 A16 1.85452 0.00469 0.00968 0.05670 0.06871 1.92323 A17 1.72269 0.00018 0.01123 0.00994 0.02301 1.74569 A18 1.93737 0.00137 0.01196 0.02875 0.04078 1.97815 A19 1.76934 0.00128 0.00743 0.00887 0.01750 1.78684 A20 2.14683 -0.00578 -0.03248 -0.08625 -0.11924 2.02759 A21 2.02936 -0.00170 0.00448 0.00759 0.01043 2.03979 A22 2.20865 -0.00419 -0.00377 -0.02055 -0.02406 2.18459 A23 2.01997 0.00619 -0.00189 0.02292 0.02163 2.04160 A24 2.17458 -0.00127 0.00177 -0.00499 -0.00324 2.17134 A25 2.15691 -0.00044 0.00178 -0.00091 0.00085 2.15776 A26 1.95100 0.00170 -0.00363 0.00579 0.00214 1.95314 A27 2.16333 -0.00056 0.00084 -0.00259 -0.00180 2.16153 A28 2.16266 -0.00115 0.00194 -0.00389 -0.00200 2.16066 A29 1.95706 0.00170 -0.00279 0.00633 0.00349 1.96054 A30 1.71451 -0.00104 0.00288 -0.00193 -0.00092 1.71359 A31 1.95331 -0.00599 0.00231 -0.01364 -0.01175 1.94156 A32 1.82698 0.00370 0.01437 0.03014 0.04510 1.87208 A33 1.94946 0.00973 0.00034 0.03826 0.03777 1.98723 A34 3.80199 -0.00159 0.02659 0.02030 0.04768 3.84968 A35 1.89519 0.00863 -0.03249 0.09017 0.05778 1.95297 D1 2.68861 -0.00463 -0.02953 -0.12290 -0.15060 2.53801 D2 0.29586 -0.00055 -0.03396 -0.04468 -0.07880 0.21706 D3 -1.59933 -0.00918 -0.00147 -0.13485 -0.13657 -1.73590 D4 -0.74953 -0.00342 -0.03517 -0.05375 -0.08656 -0.83609 D5 3.14090 0.00066 -0.03960 0.02447 -0.01475 3.12615 D6 1.24571 -0.00797 -0.00712 -0.06570 -0.07253 1.17318 D7 2.78060 0.00327 -0.00176 0.10577 0.10466 2.88525 D8 -0.11007 0.00091 0.00470 0.05340 0.05870 -0.05136 D9 -0.03526 0.00090 0.00494 0.02649 0.03227 -0.00299 D10 -2.92593 -0.00146 0.01141 -0.02589 -0.01368 -2.93961 D11 0.75878 0.00402 0.03327 0.04999 0.08112 0.83990 D12 -2.61228 0.00439 0.02888 0.10641 0.13386 -2.47842 D13 3.13902 0.00057 0.03571 -0.02415 0.01121 -3.13295 D14 -0.23204 0.00094 0.03132 0.03227 0.06396 -0.16808 D15 -1.24114 0.00783 0.00325 0.04877 0.05160 -1.18954 D16 1.67099 0.00819 -0.00114 0.10519 0.10434 1.77533 D17 -1.04708 -0.00053 0.00647 0.03622 0.04208 -1.00500 D18 1.09941 -0.00319 0.00084 -0.00707 -0.00504 1.09437 D19 -0.02875 0.00045 -0.00406 -0.01952 -0.02368 -0.05243 D20 2.90856 0.00145 -0.00654 0.04579 0.03919 2.94774 D21 -2.92946 -0.00077 -0.00001 -0.08075 -0.08104 -3.01050 D22 0.00785 0.00024 -0.00249 -0.01545 -0.01818 -0.01032 D23 -2.99763 -0.00115 -0.00028 -0.04642 -0.04676 -3.04439 D24 0.16338 -0.00056 0.00481 -0.03615 -0.03141 0.13197 D25 -0.11709 -0.00024 -0.00528 0.01937 0.01416 -0.10294 D26 3.04392 0.00036 -0.00019 0.02964 0.02951 3.07343 D27 -0.72892 -0.00238 -0.02484 -0.00843 -0.03213 -0.76105 D28 -2.89882 -0.00607 -0.03977 -0.07037 -0.10850 -3.00732 D29 1.14657 -0.00166 -0.01284 -0.00232 -0.01459 1.13198 D30 2.60689 -0.00243 -0.02147 -0.06775 -0.08917 2.51772 D31 0.43698 -0.00612 -0.03640 -0.12969 -0.16553 0.27145 D32 -1.80081 -0.00170 -0.00947 -0.06164 -0.07163 -1.87244 D33 -3.06374 -0.00028 0.00060 -0.03071 -0.03027 -3.09400 D34 0.12140 -0.00015 0.00406 -0.02730 -0.02340 0.09800 D35 -0.14169 0.00065 -0.00301 0.03860 0.03575 -0.10595 D36 3.04344 0.00078 0.00045 0.04201 0.04262 3.08606 D37 0.78763 0.00103 0.02650 0.00599 0.03161 0.81924 D38 -2.57726 0.00174 0.02040 0.04642 0.06710 -2.51016 D39 2.91467 0.00645 0.04000 0.08286 0.12266 3.03733 D40 -0.45022 0.00715 0.03391 0.12329 0.15815 -0.29207 D41 -1.06026 0.00104 0.01275 0.00015 0.01196 -1.04831 D42 1.85803 0.00175 0.00666 0.04058 0.04745 1.90548 D43 -1.09247 0.00162 0.00546 0.02295 0.02819 -1.06428 D44 -3.00402 -0.00024 -0.01228 -0.00577 -0.01820 -3.02222 D45 0.99432 -0.00084 -0.00380 -0.00432 -0.00889 0.98543 D46 -0.91723 -0.00270 -0.02154 -0.03305 -0.05528 -0.97251 D47 -3.11565 -0.00176 -0.00256 -0.01607 -0.01715 -3.13280 D48 1.25599 -0.00362 -0.02030 -0.04479 -0.06354 1.19245 D49 0.01378 0.00046 -0.00438 -0.01801 -0.02208 -0.00830 D50 2.02660 -0.00529 0.00235 -0.02477 -0.02183 2.00477 Item Value Threshold Converged? Maximum Force 0.019983 0.000450 NO RMS Force 0.004891 0.000300 NO Maximum Displacement 0.329264 0.001800 NO RMS Displacement 0.071622 0.001200 NO Predicted change in Energy=-9.449593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.110537 0.173802 0.488395 2 1 0 -7.157661 0.298817 0.746319 3 6 0 -5.439850 1.274993 -0.275716 4 6 0 -3.988711 1.456878 0.105071 5 6 0 -3.251264 0.175584 0.128227 6 6 0 -4.127534 -1.010263 -0.159931 7 6 0 -5.425435 -0.978031 0.536302 8 1 0 -5.819869 -1.923099 0.882232 9 6 0 -1.922894 0.066656 0.222791 10 1 0 -1.384234 -0.868310 0.197242 11 1 0 -1.262775 0.908315 0.379650 12 6 0 -3.428821 2.664984 0.186373 13 1 0 -2.374913 2.829931 0.370520 14 1 0 -3.982677 3.592298 0.106421 15 1 0 -6.032004 2.212317 -0.314687 16 1 0 -3.566126 -1.948178 0.003515 17 16 0 -4.616889 -0.631289 -1.947983 18 8 0 -5.416398 0.870912 -1.670429 19 8 0 -5.607440 -1.560603 -2.425937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085644 0.000000 3 C 1.498768 2.224488 0.000000 4 C 2.509056 3.434319 1.511253 0.000000 5 C 2.881868 3.956913 2.482293 1.478539 0.000000 6 C 2.398883 3.422959 2.637798 2.485213 1.502371 7 C 1.341037 2.162187 2.394932 2.859881 2.494869 8 H 2.153274 2.597127 3.422433 3.921908 3.401577 9 C 4.197426 5.266001 3.752009 2.492826 1.336180 10 H 4.848578 5.915753 4.611449 3.492607 2.140159 11 H 4.904297 5.937644 4.244045 2.794109 2.134057 12 C 3.672711 4.451577 2.487939 1.334019 2.496401 13 H 4.585172 5.424246 3.497040 2.135435 2.805754 14 H 4.044725 4.619200 2.763925 2.135428 3.494191 15 H 2.192407 2.460553 1.109388 2.218542 3.475193 16 H 3.348423 4.301147 3.738669 3.432682 2.150595 17 S 2.969023 3.818361 2.666019 2.995010 2.612781 18 O 2.372406 3.033144 1.452259 2.352456 2.899388 19 O 3.428499 3.990469 3.562604 4.258108 3.884542 6 7 8 9 10 6 C 0.000000 7 C 1.473203 0.000000 8 H 2.187092 1.080925 0.000000 9 C 2.483278 3.668441 4.424975 0.000000 10 H 2.770093 4.056884 4.610493 1.079337 0.000000 11 H 3.489833 4.572809 5.388562 1.081088 1.790090 12 C 3.757069 4.168991 5.220329 3.003407 4.082233 13 H 4.254427 4.881982 5.892441 2.803897 3.832553 14 H 4.612536 4.811887 5.864875 4.084899 5.163059 15 H 3.746462 3.357146 4.310369 4.666640 5.599473 16 H 1.105250 2.163811 2.419118 2.609186 2.442191 17 S 1.892148 2.635461 3.335574 3.529448 3.886931 18 O 2.735251 2.878947 3.805965 4.054095 4.771943 19 O 2.761844 3.024464 3.334744 4.820749 5.019542 11 12 13 14 15 11 H 0.000000 12 C 2.795532 0.000000 13 H 2.220258 1.082515 0.000000 14 H 3.830964 1.083078 1.798848 0.000000 15 H 4.992802 2.689337 3.771640 2.506276 0.000000 16 H 3.688694 4.618827 4.938017 5.557066 4.846806 17 S 4.363295 4.102731 4.730958 4.739355 3.571597 18 O 4.632150 3.258355 4.153777 3.552280 2.004090 19 O 5.730881 5.424587 6.127495 5.966999 4.344256 16 17 18 19 16 H 0.000000 17 S 2.578109 0.000000 18 O 3.764687 1.724198 0.000000 19 O 3.196782 1.439881 2.553342 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359693 1.341435 1.375467 2 1 0 -0.753952 2.246289 1.827598 3 6 0 0.361427 1.467325 0.067628 4 6 0 1.505069 0.489159 -0.070786 5 6 0 1.110484 -0.888475 0.293228 6 6 0 -0.307023 -0.982305 0.782092 7 6 0 -0.688170 0.087774 1.720166 8 1 0 -1.356627 -0.181545 2.525791 9 6 0 1.852468 -1.975689 0.063443 10 1 0 1.543754 -2.984318 0.292206 11 1 0 2.856868 -1.941861 -0.335039 12 6 0 2.651853 0.826810 -0.662806 13 1 0 3.457821 0.130766 -0.857169 14 1 0 2.894409 1.835002 -0.975492 15 1 0 0.608772 2.514241 -0.203536 16 1 0 -0.510608 -1.997235 1.169453 17 16 0 -1.231908 -0.489168 -0.793226 18 8 0 -0.580345 1.096914 -0.973966 19 8 0 -2.643206 -0.345769 -0.546385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6222063 1.0066375 0.8953922 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 352.1911527646 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.001293 -0.014920 0.009710 Ang= -2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.266113996600E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9992 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 -0.007348237 -0.001849498 -0.004729422 2 1 0.003740195 0.000954043 0.006562929 3 6 -0.011609835 0.008012325 -0.003888898 4 6 0.006683971 0.005024515 -0.003884298 5 6 0.004306469 0.000837688 -0.004083568 6 6 0.008552415 0.001359937 0.000675103 7 6 -0.009713958 -0.005117284 -0.000192601 8 1 -0.001052799 -0.001044671 0.006729059 9 6 0.002358357 0.000033243 0.005389436 10 1 -0.000821577 -0.000630981 -0.000612709 11 1 -0.000448580 0.000556198 -0.000293885 12 6 0.000519327 0.002714816 0.006011478 13 1 -0.000272340 -0.000621279 0.000102697 14 1 -0.000294748 -0.001023363 -0.000605322 15 1 0.000482106 0.002283717 0.001552650 16 1 -0.002965836 -0.003033670 -0.006502959 17 16 0.009331571 0.011804441 -0.003913603 18 8 0.006403259 -0.008572338 0.002666484 19 8 -0.007849762 -0.011687840 -0.000982571 ------------------------------------------------------------------- Cartesian Forces: Max 0.011804441 RMS 0.005007690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013269774 RMS 0.002949403 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.13D-02 DEPred=-9.45D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.46D-01 DXNew= 5.0454D+00 1.6379D+00 Trust test= 1.19D+00 RLast= 5.46D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01411 0.01875 0.02067 0.02070 0.02075 Eigenvalues --- 0.02079 0.02107 0.02140 0.02227 0.02778 Eigenvalues --- 0.03911 0.04086 0.04376 0.06975 0.08242 Eigenvalues --- 0.08340 0.10002 0.11547 0.13838 0.14981 Eigenvalues --- 0.15050 0.15219 0.15977 0.15999 0.16002 Eigenvalues --- 0.16010 0.17654 0.19069 0.21620 0.24351 Eigenvalues --- 0.24809 0.28156 0.36244 0.37116 0.37206 Eigenvalues --- 0.37230 0.37230 0.37232 0.37252 0.37310 Eigenvalues --- 0.37588 0.38495 0.38900 0.42789 0.43286 Eigenvalues --- 0.44102 0.45392 0.47724 0.50200 0.54899 Eigenvalues --- 0.78598 RFO step: Lambda=-4.71404066D-03 EMin= 1.41068478D-02 Quartic linear search produced a step of 0.99594. Iteration 1 RMS(Cart)= 0.09178340 RMS(Int)= 0.00592496 Iteration 2 RMS(Cart)= 0.00724328 RMS(Int)= 0.00140260 Iteration 3 RMS(Cart)= 0.00004445 RMS(Int)= 0.00140183 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00140183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05157 -0.00194 -0.00614 -0.00735 -0.01349 2.03808 R2 2.83226 0.00572 0.02186 -0.00466 0.01738 2.84964 R3 2.53419 0.00304 0.01996 -0.01701 0.00359 2.53779 R4 2.85585 0.00801 0.01924 0.00838 0.02748 2.88333 R5 2.09644 0.00162 0.02025 -0.01057 0.00968 2.10612 R6 2.74437 0.00299 -0.03178 0.01353 -0.01824 2.72613 R7 2.79403 0.00371 0.01906 -0.00299 0.01612 2.81016 R8 2.52093 0.00128 -0.01230 0.01497 0.00268 2.52361 R9 2.83907 0.00616 0.00380 -0.00073 0.00322 2.84229 R10 2.52501 0.00140 -0.01273 0.01566 0.00292 2.52794 R11 2.78395 0.01260 0.01088 0.01132 0.02259 2.80654 R12 2.08862 0.00011 0.00519 -0.01044 -0.00525 2.08337 R13 3.57564 0.00130 0.00902 -0.01743 -0.00883 3.56682 R14 2.04265 0.00345 0.01038 0.00031 0.01069 2.05334 R15 2.03965 0.00015 -0.00176 0.00196 0.00019 2.03985 R16 2.04296 0.00012 -0.00189 0.00146 -0.00043 2.04253 R17 2.04566 -0.00034 -0.00068 -0.00032 -0.00100 2.04466 R18 2.04672 -0.00068 -0.00227 -0.00063 -0.00290 2.04382 R19 3.25826 0.00059 -0.05694 0.00568 -0.05189 3.20638 R20 2.72098 0.01327 -0.01426 0.04603 0.03177 2.75275 A1 2.05797 0.00158 0.01979 0.01104 0.02633 2.08430 A2 2.19342 -0.00190 0.00502 -0.00115 -0.00061 2.19281 A3 2.00498 0.00084 -0.00780 0.00871 -0.00275 2.00223 A4 1.97106 0.00030 -0.06648 0.00854 -0.05958 1.91148 A5 1.98213 0.00025 0.00464 0.00774 0.00990 1.99203 A6 1.86755 -0.00190 0.04285 -0.01486 0.02850 1.89605 A7 2.00391 -0.00187 -0.00320 -0.00560 -0.01133 1.99257 A8 1.83378 -0.00097 0.01753 -0.00759 0.01201 1.84579 A9 1.95905 -0.00117 0.00191 -0.00490 -0.00548 1.95357 A10 2.12628 0.00145 0.01246 0.00531 0.01497 2.14125 A11 2.18280 -0.00005 -0.00376 0.01050 0.00388 2.18668 A12 1.97154 0.00082 0.00207 -0.00066 -0.00040 1.97115 A13 2.17439 -0.00076 -0.01155 0.01079 -0.00333 2.17107 A14 2.12831 0.00006 0.01883 -0.00414 0.01216 2.14047 A15 1.98880 -0.00101 -0.04666 0.00441 -0.04325 1.94555 A16 1.92323 0.00156 0.06843 -0.00222 0.06796 1.99120 A17 1.74569 0.00136 0.02291 0.01010 0.03442 1.78011 A18 1.97815 -0.00003 0.04061 -0.01922 0.02030 1.99845 A19 1.78684 0.00138 0.01743 0.00827 0.02695 1.81379 A20 2.02759 -0.00336 -0.11875 0.00328 -0.11529 1.91230 A21 2.03979 -0.00200 0.01039 -0.00933 -0.00018 2.03961 A22 2.18459 -0.00147 -0.02396 0.00585 -0.02075 2.16384 A23 2.04160 0.00380 0.02154 0.01516 0.03461 2.07621 A24 2.17134 -0.00099 -0.00322 -0.00594 -0.00943 2.16191 A25 2.15776 -0.00020 0.00085 -0.00061 -0.00003 2.15773 A26 1.95314 0.00122 0.00213 0.00852 0.01039 1.96353 A27 2.16153 -0.00020 -0.00180 -0.00065 -0.00261 2.15892 A28 2.16066 -0.00077 -0.00199 -0.00364 -0.00579 2.15487 A29 1.96054 0.00098 0.00347 0.00553 0.00884 1.96939 A30 1.71359 -0.00217 -0.00092 -0.01461 -0.01730 1.69629 A31 1.94156 -0.00595 -0.01170 -0.03645 -0.04762 1.89394 A32 1.87208 0.00279 0.04492 0.00860 0.05387 1.92596 A33 1.98723 0.00516 0.03762 0.01172 0.04833 2.03556 A34 3.84968 -0.00165 0.04749 -0.00711 0.03840 3.88808 A35 1.95297 0.00437 0.05754 0.00584 0.06349 2.01646 D1 2.53801 -0.00337 -0.14999 -0.06504 -0.21419 2.32382 D2 0.21706 -0.00116 -0.07848 -0.07289 -0.15177 0.06529 D3 -1.73590 -0.00554 -0.13602 -0.07873 -0.21526 -1.95116 D4 -0.83609 -0.00140 -0.08621 0.01394 -0.07056 -0.90665 D5 3.12615 0.00080 -0.01469 0.00609 -0.00814 3.11801 D6 1.17318 -0.00357 -0.07224 0.00025 -0.07163 1.10155 D7 2.88525 0.00270 0.10423 0.07495 0.17812 3.06337 D8 -0.05136 0.00030 0.05847 0.00461 0.06443 0.01307 D9 -0.00299 -0.00002 0.03214 -0.01313 0.02005 0.01706 D10 -2.93961 -0.00242 -0.01363 -0.08347 -0.09364 -3.03325 D11 0.83990 0.00126 0.08079 -0.01231 0.06697 0.90686 D12 -2.47842 0.00257 0.13332 0.05210 0.18435 -2.29407 D13 -3.13295 0.00008 0.01117 0.00225 0.01486 -3.11809 D14 -0.16808 0.00138 0.06370 0.06666 0.13225 -0.03584 D15 -1.18954 0.00397 0.05139 0.00575 0.05628 -1.13326 D16 1.77533 0.00528 0.10392 0.07016 0.17366 1.94899 D17 -1.00500 -0.00070 0.04191 0.00124 0.04400 -0.96100 D18 1.09437 -0.00178 -0.00502 -0.00007 -0.00486 1.08951 D19 -0.05243 0.00082 -0.02359 0.00752 -0.01595 -0.06839 D20 2.94774 0.00175 0.03903 0.05412 0.09212 3.03987 D21 -3.01050 -0.00071 -0.08072 -0.05867 -0.13829 3.13440 D22 -0.01032 0.00022 -0.01810 -0.01207 -0.03021 -0.04054 D23 -3.04439 -0.00083 -0.04657 -0.01868 -0.06563 -3.11002 D24 0.13197 -0.00116 -0.03128 -0.06687 -0.09853 0.03344 D25 -0.10294 0.00057 0.01410 0.05259 0.06706 -0.03588 D26 3.07343 0.00024 0.02939 0.00439 0.03416 3.10759 D27 -0.76105 -0.00151 -0.03200 -0.00625 -0.03740 -0.79845 D28 -3.00732 -0.00197 -0.10806 0.01838 -0.08812 -3.09544 D29 1.13198 0.00045 -0.01453 0.01002 -0.00432 1.12766 D30 2.51772 -0.00233 -0.08881 -0.05281 -0.14190 2.37581 D31 0.27145 -0.00280 -0.16486 -0.02818 -0.19262 0.07883 D32 -1.87244 -0.00037 -0.07134 -0.03655 -0.10882 -1.98126 D33 -3.09400 -0.00013 -0.03014 -0.00282 -0.03312 -3.12713 D34 0.09800 -0.00078 -0.02330 -0.05584 -0.07931 0.01870 D35 -0.10595 0.00093 0.03560 0.04819 0.08395 -0.02200 D36 3.08606 0.00028 0.04244 -0.00484 0.03777 3.12383 D37 0.81924 0.00111 0.03148 0.01023 0.04080 0.86004 D38 -2.51016 0.00274 0.06683 0.07384 0.14210 -2.36806 D39 3.03733 0.00239 0.12216 -0.00599 0.11599 -3.12986 D40 -0.29207 0.00402 0.15751 0.05762 0.21729 -0.07478 D41 -1.04831 -0.00082 0.01191 -0.00743 0.00384 -1.04447 D42 1.90548 0.00081 0.04726 0.05619 0.10514 2.01062 D43 -1.06428 -0.00043 0.02808 -0.00532 0.02136 -1.04292 D44 -3.02222 -0.00064 -0.01813 0.00349 -0.01601 -3.03823 D45 0.98543 -0.00062 -0.00885 0.00542 -0.00397 0.98146 D46 -0.97251 -0.00083 -0.05506 0.01423 -0.04134 -1.01384 D47 -3.13280 -0.00163 -0.01708 -0.01079 -0.02580 3.12459 D48 1.19245 -0.00185 -0.06328 -0.00198 -0.06316 1.12928 D49 -0.00830 0.00107 -0.02199 0.00039 -0.02128 -0.02958 D50 2.00477 -0.00547 -0.02175 -0.04276 -0.06492 1.93985 Item Value Threshold Converged? Maximum Force 0.013270 0.000450 NO RMS Force 0.002949 0.000300 NO Maximum Displacement 0.358834 0.001800 NO RMS Displacement 0.093246 0.001200 NO Predicted change in Energy=-6.430959D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.075284 0.209987 0.480070 2 1 0 -7.040886 0.388657 0.926010 3 6 0 -5.447352 1.277936 -0.379668 4 6 0 -3.988618 1.466638 0.025959 5 6 0 -3.246775 0.177991 0.046828 6 6 0 -4.124696 -1.008551 -0.242342 7 6 0 -5.393677 -0.946178 0.526738 8 1 0 -5.755390 -1.844942 1.018719 9 6 0 -1.930539 0.067154 0.258372 10 1 0 -1.398336 -0.871968 0.258981 11 1 0 -1.282254 0.910137 0.451677 12 6 0 -3.453970 2.668404 0.256830 13 1 0 -2.415371 2.823304 0.517624 14 1 0 -4.015681 3.591145 0.204197 15 1 0 -6.032956 2.224838 -0.430464 16 1 0 -3.603309 -1.978328 -0.186372 17 16 0 -4.656203 -0.678455 -2.023102 18 8 0 -5.417271 0.812251 -1.744713 19 8 0 -5.637462 -1.684305 -2.406966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078505 0.000000 3 C 1.507967 2.243873 0.000000 4 C 2.477814 3.359833 1.525794 0.000000 5 C 2.861676 3.900336 2.496862 1.487071 0.000000 6 C 2.410707 3.438226 2.645052 2.493404 1.504076 7 C 1.342939 2.157429 2.402319 2.836662 2.470477 8 H 2.148304 2.578771 3.435512 3.882476 3.366003 9 C 4.153127 5.163792 3.773733 2.499652 1.337727 10 H 4.805554 5.820006 4.628659 3.497562 2.136387 11 H 4.843982 5.801619 4.263151 2.795592 2.135248 12 C 3.600686 4.302443 2.512389 1.335437 2.507826 13 H 4.497310 5.243059 3.519403 2.134802 2.812572 14 H 3.968665 4.464170 2.782358 2.132142 3.502229 15 H 2.211444 2.495497 1.114511 2.227668 3.490014 16 H 3.368016 4.319369 3.747147 3.472943 2.198001 17 S 3.011477 3.939886 2.674745 3.040682 2.646621 18 O 2.396949 3.154096 1.442607 2.367393 2.884954 19 O 3.480662 4.168393 3.594573 4.308857 3.899312 6 7 8 9 10 6 C 0.000000 7 C 1.485156 0.000000 8 H 2.224632 1.086581 0.000000 9 C 2.494429 3.618313 4.343239 0.000000 10 H 2.775431 4.004991 4.528553 1.079440 0.000000 11 H 3.498928 4.511690 5.284027 1.080861 1.796247 12 C 3.770814 4.111024 5.123212 3.014523 4.093882 13 H 4.264088 4.804101 5.761887 2.810451 3.841392 14 H 4.622606 4.752916 5.765507 4.095029 5.174251 15 H 3.759208 3.373463 4.329004 4.686141 5.616515 16 H 1.102472 2.186156 2.470119 2.679543 2.506846 17 S 1.887478 2.667813 3.438252 3.631846 3.982342 18 O 2.691318 2.872651 3.848579 4.089599 4.796167 19 O 2.725932 3.034943 3.431476 4.890083 5.073199 11 12 13 14 15 11 H 0.000000 12 C 2.801039 0.000000 13 H 2.224525 1.081987 0.000000 14 H 3.836753 1.081545 1.802445 0.000000 15 H 5.007572 2.705604 3.787341 2.517735 0.000000 16 H 3.760004 4.670208 4.996246 5.598359 4.861004 17 S 4.475678 4.224325 4.872262 4.858047 3.586231 18 O 4.683170 3.362444 4.263086 3.672187 2.025270 19 O 5.819863 5.550632 6.265272 6.105630 4.398224 16 17 18 19 16 H 0.000000 17 S 2.484317 0.000000 18 O 3.675080 1.696741 0.000000 19 O 3.025767 1.456693 2.592268 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212350 1.334702 1.384930 2 1 0 -0.389181 2.222481 1.971233 3 6 0 0.384329 1.464246 0.006106 4 6 0 1.514654 0.452471 -0.157371 5 6 0 1.082989 -0.925048 0.199680 6 6 0 -0.325905 -0.980649 0.723293 7 6 0 -0.576354 0.087407 1.724402 8 1 0 -1.108136 -0.162478 2.638416 9 6 0 1.837755 -2.018187 0.041920 10 1 0 1.510979 -3.016081 0.292148 11 1 0 2.845782 -1.998495 -0.347637 12 6 0 2.716086 0.784580 -0.636596 13 1 0 3.519788 0.075700 -0.785751 14 1 0 2.988933 1.793308 -0.915456 15 1 0 0.660986 2.506737 -0.274620 16 1 0 -0.649909 -1.986611 1.037150 17 16 0 -1.325573 -0.435563 -0.782070 18 8 0 -0.615829 1.094638 -0.965589 19 8 0 -2.721333 -0.302473 -0.386980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6464548 0.9835267 0.8725496 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 351.2679213578 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 -0.003609 -0.017173 0.013455 Ang= -2.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333317209992E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 0.000465044 -0.000049628 -0.003764935 2 1 0.000241902 0.001020921 0.001535315 3 6 -0.003722776 0.004795053 0.004670378 4 6 0.004182669 0.001829529 -0.001316447 5 6 0.003928298 0.001713850 0.000930933 6 6 0.000152259 0.001154677 -0.004324947 7 6 -0.005359253 -0.004053194 0.002159091 8 1 0.002038975 0.000360436 0.001257133 9 6 -0.001558442 -0.000330446 -0.000248386 10 1 -0.000406708 -0.000376536 0.000226600 11 1 -0.000459700 0.000165520 0.000116697 12 6 -0.001708224 -0.002307402 0.000733785 13 1 -0.000330191 -0.000353268 0.000125432 14 1 -0.000212541 -0.000276750 0.000082940 15 1 0.001540873 -0.002267241 -0.001053625 16 1 0.000216934 -0.000663935 0.001596470 17 16 0.000046783 -0.000870432 -0.003696845 18 8 -0.000382603 0.000572574 -0.001452489 19 8 0.001326701 -0.000063728 0.002422900 ------------------------------------------------------------------- Cartesian Forces: Max 0.005359253 RMS 0.002063648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003381697 RMS 0.001013385 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -6.72D-03 DEPred=-6.43D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-01 DXNew= 5.0454D+00 2.2440D+00 Trust test= 1.04D+00 RLast= 7.48D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01262 0.01864 0.02060 0.02070 0.02071 Eigenvalues --- 0.02076 0.02084 0.02101 0.02192 0.02837 Eigenvalues --- 0.03783 0.04368 0.04437 0.06939 0.08137 Eigenvalues --- 0.08450 0.10098 0.11553 0.13566 0.14686 Eigenvalues --- 0.15127 0.15867 0.16000 0.16000 0.16006 Eigenvalues --- 0.16103 0.17341 0.19140 0.21200 0.24937 Eigenvalues --- 0.25204 0.28389 0.36461 0.37193 0.37208 Eigenvalues --- 0.37230 0.37231 0.37233 0.37292 0.37376 Eigenvalues --- 0.37614 0.38525 0.38760 0.42682 0.43308 Eigenvalues --- 0.43884 0.45398 0.47690 0.49682 0.55103 Eigenvalues --- 0.78365 RFO step: Lambda=-8.33524774D-04 EMin= 1.26199982D-02 Quartic linear search produced a step of 0.16195. Iteration 1 RMS(Cart)= 0.02919607 RMS(Int)= 0.00065365 Iteration 2 RMS(Cart)= 0.00076500 RMS(Int)= 0.00029091 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00029091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03808 0.00059 -0.00218 0.00198 -0.00021 2.03787 R2 2.84964 0.00019 0.00282 -0.00117 0.00179 2.85143 R3 2.53779 0.00130 0.00058 -0.00022 0.00055 2.53834 R4 2.88333 0.00166 0.00445 0.00200 0.00649 2.88982 R5 2.10612 -0.00269 0.00157 -0.00876 -0.00719 2.09893 R6 2.72613 0.00238 -0.00295 0.00751 0.00451 2.73064 R7 2.81016 -0.00061 0.00261 -0.00469 -0.00207 2.80809 R8 2.52361 -0.00338 0.00043 -0.00969 -0.00926 2.51435 R9 2.84229 0.00147 0.00052 0.00114 0.00163 2.84393 R10 2.52794 -0.00233 0.00047 -0.00714 -0.00667 2.52127 R11 2.80654 0.00318 0.00366 0.00467 0.00835 2.81489 R12 2.08337 0.00077 -0.00085 0.00204 0.00119 2.08456 R13 3.56682 0.00054 -0.00143 0.00003 -0.00147 3.56534 R14 2.05334 -0.00041 0.00173 -0.00286 -0.00113 2.05221 R15 2.03985 0.00013 0.00003 0.00028 0.00031 2.04016 R16 2.04253 -0.00013 -0.00007 -0.00051 -0.00058 2.04195 R17 2.04466 -0.00034 -0.00016 -0.00102 -0.00118 2.04348 R18 2.04382 -0.00013 -0.00047 -0.00026 -0.00073 2.04309 R19 3.20638 0.00195 -0.00840 0.00884 0.00024 3.20662 R20 2.75275 -0.00149 0.00515 -0.00919 -0.00405 2.74870 A1 2.08430 -0.00089 0.00426 -0.00469 -0.00176 2.08254 A2 2.19281 -0.00025 -0.00010 0.00120 -0.00025 2.19256 A3 2.00223 0.00124 -0.00045 0.00621 0.00529 2.00752 A4 1.91148 -0.00022 -0.00965 0.00094 -0.00869 1.90278 A5 1.99203 0.00048 0.00160 0.00728 0.00864 2.00067 A6 1.89605 -0.00044 0.00462 -0.00291 0.00177 1.89781 A7 1.99257 -0.00004 -0.00184 0.00378 0.00168 1.99426 A8 1.84579 0.00030 0.00194 -0.00136 0.00079 1.84658 A9 1.95357 0.00038 -0.00089 0.00298 0.00174 1.95531 A10 2.14125 -0.00087 0.00242 -0.00405 -0.00258 2.13867 A11 2.18668 0.00052 0.00063 0.00279 0.00247 2.18915 A12 1.97115 -0.00009 -0.00006 -0.00204 -0.00223 1.96892 A13 2.17107 0.00095 -0.00054 0.00529 0.00412 2.17519 A14 2.14047 -0.00085 0.00197 -0.00274 -0.00140 2.13908 A15 1.94555 0.00011 -0.00700 0.00184 -0.00527 1.94028 A16 1.99120 -0.00056 0.01101 -0.00939 0.00163 1.99283 A17 1.78011 0.00063 0.00557 0.00415 0.00990 1.79001 A18 1.99845 -0.00086 0.00329 -0.01372 -0.01054 1.98792 A19 1.81379 0.00058 0.00437 0.00182 0.00637 1.82016 A20 1.91230 0.00042 -0.01867 0.01981 0.00106 1.91337 A21 2.03961 -0.00182 -0.00003 -0.00713 -0.00727 2.03234 A22 2.16384 0.00206 -0.00336 0.01366 0.00950 2.17333 A23 2.07621 -0.00016 0.00561 -0.00440 0.00042 2.07662 A24 2.16191 -0.00035 -0.00153 -0.00217 -0.00379 2.15812 A25 2.15773 -0.00029 -0.00001 -0.00221 -0.00231 2.15542 A26 1.96353 0.00064 0.00168 0.00429 0.00588 1.96941 A27 2.15892 -0.00019 -0.00042 -0.00161 -0.00209 2.15683 A28 2.15487 -0.00021 -0.00094 -0.00122 -0.00221 2.15266 A29 1.96939 0.00040 0.00143 0.00280 0.00417 1.97356 A30 1.69629 -0.00013 -0.00280 -0.00081 -0.00383 1.69246 A31 1.89394 -0.00323 -0.00771 -0.01865 -0.02619 1.86775 A32 1.92596 0.00102 0.00872 0.00377 0.01236 1.93832 A33 2.03556 -0.00031 0.00783 -0.00340 0.00435 2.03991 A34 3.88808 0.00004 0.00622 0.00437 0.01041 3.89848 A35 2.01646 -0.00015 0.01028 -0.00932 0.00092 2.01738 D1 2.32382 -0.00074 -0.03469 -0.02027 -0.05508 2.26874 D2 0.06529 -0.00089 -0.02458 -0.03229 -0.05693 0.00837 D3 -1.95116 -0.00074 -0.03486 -0.02297 -0.05785 -2.00901 D4 -0.90665 0.00030 -0.01143 0.01114 -0.00028 -0.90692 D5 3.11801 0.00014 -0.00132 -0.00089 -0.00212 3.11589 D6 1.10155 0.00029 -0.01160 0.00844 -0.00304 1.09851 D7 3.06337 0.00084 0.02885 0.02252 0.05122 3.11459 D8 0.01307 -0.00014 0.01044 -0.00474 0.00570 0.01878 D9 0.01706 -0.00023 0.00325 -0.01083 -0.00751 0.00955 D10 -3.03325 -0.00121 -0.01516 -0.03809 -0.05302 -3.08627 D11 0.90686 -0.00011 0.01085 -0.00518 0.00566 0.91253 D12 -2.29407 0.00056 0.02986 0.02512 0.05495 -2.23913 D13 -3.11809 0.00032 0.00241 0.00875 0.01133 -3.10676 D14 -0.03584 0.00100 0.02142 0.03906 0.06061 0.02477 D15 -1.13326 0.00035 0.00911 -0.00151 0.00747 -1.12579 D16 1.94899 0.00103 0.02812 0.02879 0.05675 2.00574 D17 -0.96100 -0.00061 0.00713 0.00414 0.01123 -0.94977 D18 1.08951 -0.00093 -0.00079 0.00309 0.00239 1.09190 D19 -0.06839 0.00025 -0.00258 0.00064 -0.00188 -0.07027 D20 3.03987 0.00055 0.01492 0.01749 0.03243 3.07229 D21 3.13440 -0.00039 -0.02240 -0.03033 -0.05267 3.08173 D22 -0.04054 -0.00009 -0.00489 -0.01348 -0.01836 -0.05889 D23 -3.11002 -0.00057 -0.01063 -0.02900 -0.03969 3.13348 D24 0.03344 -0.00025 -0.01596 -0.00660 -0.02261 0.01083 D25 -0.03588 0.00018 0.01086 0.00540 0.01632 -0.01956 D26 3.10759 0.00051 0.00553 0.02780 0.03339 3.14098 D27 -0.79845 -0.00080 -0.00606 -0.00378 -0.00981 -0.80826 D28 -3.09544 0.00083 -0.01427 0.02281 0.00864 -3.08680 D29 1.12766 0.00021 -0.00070 0.00105 0.00038 1.12804 D30 2.37581 -0.00114 -0.02298 -0.02046 -0.04343 2.33239 D31 0.07883 0.00050 -0.03119 0.00612 -0.02498 0.05385 D32 -1.98126 -0.00013 -0.01762 -0.01564 -0.03324 -2.01450 D33 -3.12713 -0.00045 -0.00536 -0.02664 -0.03206 3.12400 D34 0.01870 -0.00003 -0.01284 0.00168 -0.01122 0.00748 D35 -0.02200 -0.00010 0.01360 -0.00818 0.00547 -0.01653 D36 3.12383 0.00033 0.00612 0.02014 0.02631 -3.13305 D37 0.86004 0.00056 0.00661 0.00878 0.01531 0.87535 D38 -2.36806 0.00162 0.02301 0.03561 0.05871 -2.30936 D39 -3.12986 -0.00093 0.01879 -0.01567 0.00312 -3.12674 D40 -0.07478 0.00013 0.03519 0.01116 0.04651 -0.02826 D41 -1.04447 -0.00050 0.00062 0.00237 0.00289 -1.04158 D42 2.01062 0.00056 0.01703 0.02921 0.04628 2.05690 D43 -1.04292 -0.00023 0.00346 0.00271 0.00597 -1.03695 D44 -3.03823 -0.00035 -0.00259 0.00434 0.00148 -3.03675 D45 0.98146 0.00034 -0.00064 0.00694 0.00634 0.98781 D46 -1.01384 0.00022 -0.00669 0.00857 0.00186 -1.01199 D47 3.12459 -0.00012 -0.00418 0.00215 -0.00187 3.12272 D48 1.12928 -0.00024 -0.01023 0.00377 -0.00635 1.12293 D49 -0.02958 0.00053 -0.00345 -0.00579 -0.00920 -0.03878 D50 1.93985 -0.00280 -0.01051 -0.02568 -0.03639 1.90345 Item Value Threshold Converged? Maximum Force 0.003382 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.095703 0.001800 NO RMS Displacement 0.029267 0.001200 NO Predicted change in Energy=-5.552503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.064535 0.218549 0.466253 2 1 0 -7.002348 0.419042 0.959449 3 6 0 -5.446900 1.282480 -0.407472 4 6 0 -3.983360 1.469762 -0.005593 5 6 0 -3.241403 0.182412 0.013363 6 6 0 -4.123273 -1.003501 -0.270819 7 6 0 -5.383902 -0.938220 0.519992 8 1 0 -5.712589 -1.821199 1.060061 9 6 0 -1.934597 0.063979 0.254863 10 1 0 -1.414184 -0.881577 0.280204 11 1 0 -1.289040 0.903859 0.468062 12 6 0 -3.465461 2.662703 0.275482 13 1 0 -2.435484 2.813607 0.568268 14 1 0 -4.037649 3.579701 0.250583 15 1 0 -6.028158 2.227039 -0.467587 16 1 0 -3.606519 -1.976088 -0.208557 17 16 0 -4.672049 -0.690073 -2.048524 18 8 0 -5.422533 0.806401 -1.771568 19 8 0 -5.652048 -1.713162 -2.378084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078394 0.000000 3 C 1.508913 2.243528 0.000000 4 C 2.473754 3.339103 1.529225 0.000000 5 C 2.859456 3.885329 2.500294 1.485978 0.000000 6 C 2.409394 3.438933 2.645066 2.491375 1.504940 7 C 1.343229 2.157464 2.407420 2.834808 2.470383 8 H 2.153380 2.586944 3.443409 3.867334 3.349149 9 C 4.138232 5.128802 3.776202 2.498298 1.334200 10 H 4.782327 5.777591 4.628049 3.494444 2.131198 11 H 4.824418 5.754859 4.265878 2.793557 2.130483 12 C 3.572880 4.243984 2.509491 1.330538 2.504147 13 H 4.462594 5.171384 3.516397 2.128651 2.807242 14 H 3.930919 4.391094 2.774212 2.126127 3.497407 15 H 2.215268 2.500866 1.110705 2.228924 3.489673 16 H 3.363575 4.316542 3.747644 3.472331 2.200382 17 S 3.014749 3.963374 2.680375 3.051680 2.656945 18 O 2.401161 3.178729 1.444992 2.372748 2.886636 19 O 3.462933 4.184343 3.591555 4.306302 3.888886 6 7 8 9 10 6 C 0.000000 7 C 1.489573 0.000000 8 H 2.228406 1.085984 0.000000 9 C 2.491216 3.601722 4.298309 0.000000 10 H 2.767247 3.977357 4.468485 1.079606 0.000000 11 H 3.495261 4.490418 5.229167 1.080554 1.799648 12 C 3.764601 4.087402 5.076468 3.016179 4.095080 13 H 4.257113 4.771971 5.697605 2.812394 3.844531 14 H 4.613560 4.721927 5.712303 4.096724 5.175562 15 H 3.755488 3.377757 4.338377 4.685936 5.613505 16 H 1.103103 2.183356 2.463516 2.678051 2.498635 17 S 1.886698 2.676862 3.467776 3.656203 4.009156 18 O 2.686274 2.880355 3.873827 4.101622 4.808939 19 O 2.698396 3.011857 3.440375 4.889793 5.071244 11 12 13 14 15 11 H 0.000000 12 C 2.804894 0.000000 13 H 2.229689 1.081364 0.000000 14 H 3.842171 1.081159 1.804094 0.000000 15 H 5.008541 2.703585 3.784754 2.511492 0.000000 16 H 3.758008 4.666109 4.991588 5.591375 4.857747 17 S 4.507613 4.254171 4.911781 4.890739 3.584402 18 O 4.702256 3.386208 4.292571 3.701107 2.021227 19 O 5.829682 5.565139 6.286407 6.126221 4.395070 16 17 18 19 16 H 0.000000 17 S 2.484887 0.000000 18 O 3.671941 1.696869 0.000000 19 O 2.993353 1.454551 2.601679 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185674 1.316620 1.389025 2 1 0 -0.301508 2.191875 2.008254 3 6 0 0.389849 1.463712 0.001959 4 6 0 1.514330 0.443763 -0.181824 5 6 0 1.077688 -0.934919 0.159806 6 6 0 -0.328183 -0.986057 0.694369 7 6 0 -0.551247 0.067985 1.722992 8 1 0 -1.026631 -0.204115 2.660719 9 6 0 1.832183 -2.026146 0.018211 10 1 0 1.504199 -3.019166 0.286326 11 1 0 2.845447 -2.006041 -0.356610 12 6 0 2.726625 0.784742 -0.611247 13 1 0 3.535784 0.079081 -0.740292 14 1 0 3.008083 1.800718 -0.850995 15 1 0 0.666076 2.502780 -0.276795 16 1 0 -0.656569 -1.991800 1.006588 17 16 0 -1.350731 -0.416433 -0.785345 18 8 0 -0.625841 1.107585 -0.962173 19 8 0 -2.726235 -0.291162 -0.329256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6551353 0.9812996 0.8689769 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 351.2863946370 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.005311 -0.004212 0.002441 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339240611502E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 0.001583635 0.000780075 -0.000950813 2 1 -0.000624140 0.000413440 0.000111015 3 6 -0.001297684 0.000915280 0.001471988 4 6 -0.000824553 -0.003280243 -0.000872116 5 6 -0.001279598 0.000534738 0.000791437 6 6 -0.000671713 0.000529456 -0.003886190 7 6 -0.002283664 -0.001335442 0.001851142 8 1 0.001057447 0.000289454 -0.000309516 9 6 0.002108872 -0.000647483 0.001307135 10 1 0.000264974 -0.000160509 -0.000364262 11 1 0.000260543 0.000173689 -0.000494415 12 6 0.000372168 0.002665699 0.002227505 13 1 0.000346973 0.000303409 -0.000438685 14 1 0.000119286 0.000457429 -0.000354767 15 1 0.000584930 -0.001177648 -0.000593667 16 1 0.000490955 -0.000268120 0.001084613 17 16 0.000623605 0.000459744 0.000179351 18 8 -0.000188841 0.000579176 -0.000821367 19 8 -0.000643194 -0.001232142 0.000061611 ------------------------------------------------------------------- Cartesian Forces: Max 0.003886190 RMS 0.001176378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003701475 RMS 0.000626492 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 Update second derivatives using D2CorX and points 9 10 DE= -5.92D-04 DEPred=-5.55D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 5.0454D+00 6.7293D-01 Trust test= 1.07D+00 RLast= 2.24D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01091 0.01861 0.02051 0.02070 0.02071 Eigenvalues --- 0.02072 0.02076 0.02176 0.02357 0.02857 Eigenvalues --- 0.03744 0.04215 0.04459 0.06824 0.08132 Eigenvalues --- 0.08510 0.10208 0.11644 0.13582 0.14307 Eigenvalues --- 0.15255 0.15868 0.16000 0.16000 0.16002 Eigenvalues --- 0.16075 0.17057 0.18615 0.21042 0.24948 Eigenvalues --- 0.25048 0.28327 0.36448 0.36658 0.37198 Eigenvalues --- 0.37229 0.37230 0.37231 0.37291 0.37304 Eigenvalues --- 0.37615 0.38659 0.39207 0.42531 0.43309 Eigenvalues --- 0.43654 0.45570 0.47826 0.51024 0.58834 Eigenvalues --- 0.78310 RFO step: Lambda=-2.37267232D-04 EMin= 1.09051715D-02 Quartic linear search produced a step of 0.09214. Iteration 1 RMS(Cart)= 0.01032027 RMS(Int)= 0.00008509 Iteration 2 RMS(Cart)= 0.00009000 RMS(Int)= 0.00004917 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03787 0.00067 -0.00002 0.00175 0.00173 2.03960 R2 2.85143 -0.00073 0.00016 -0.00154 -0.00137 2.85006 R3 2.53834 0.00041 0.00005 0.00196 0.00203 2.54037 R4 2.88982 0.00058 0.00060 0.00212 0.00272 2.89254 R5 2.09893 -0.00128 -0.00066 -0.00420 -0.00486 2.09406 R6 2.73064 0.00084 0.00042 0.00198 0.00239 2.73303 R7 2.80809 0.00041 -0.00019 0.00103 0.00085 2.80894 R8 2.51435 0.00370 -0.00085 0.00710 0.00625 2.52060 R9 2.84393 0.00085 0.00015 0.00237 0.00252 2.84645 R10 2.52127 0.00272 -0.00061 0.00501 0.00439 2.52566 R11 2.81489 0.00118 0.00077 0.00377 0.00454 2.81943 R12 2.08456 0.00053 0.00011 0.00181 0.00192 2.08648 R13 3.56534 -0.00027 -0.00014 -0.00218 -0.00233 3.56302 R14 2.05221 -0.00071 -0.00010 -0.00215 -0.00225 2.04996 R15 2.04016 0.00026 0.00003 0.00064 0.00067 2.04083 R16 2.04195 0.00019 -0.00005 0.00033 0.00027 2.04222 R17 2.04348 0.00025 -0.00011 0.00048 0.00038 2.04386 R18 2.04309 0.00033 -0.00007 0.00074 0.00067 2.04377 R19 3.20662 0.00060 0.00002 0.00054 0.00053 3.20715 R20 2.74870 0.00129 -0.00037 0.00311 0.00273 2.75144 A1 2.08254 -0.00060 -0.00016 -0.00272 -0.00297 2.07956 A2 2.19256 0.00008 -0.00002 0.00123 0.00111 2.19368 A3 2.00752 0.00052 0.00049 0.00175 0.00220 2.00973 A4 1.90278 -0.00018 -0.00080 -0.00436 -0.00516 1.89762 A5 2.00067 0.00008 0.00080 0.00353 0.00432 2.00499 A6 1.89781 -0.00002 0.00016 0.00251 0.00268 1.90050 A7 1.99426 0.00003 0.00016 0.00247 0.00263 1.99689 A8 1.84658 0.00044 0.00007 0.00267 0.00275 1.84933 A9 1.95531 0.00012 0.00016 0.00033 0.00046 1.95577 A10 2.13867 -0.00062 -0.00024 -0.00240 -0.00272 2.13595 A11 2.18915 0.00049 0.00023 0.00216 0.00231 2.19146 A12 1.96892 -0.00041 -0.00021 -0.00232 -0.00252 1.96640 A13 2.17519 0.00068 0.00038 0.00288 0.00324 2.17843 A14 2.13908 -0.00027 -0.00013 -0.00056 -0.00072 2.13835 A15 1.94028 -0.00016 -0.00049 -0.00294 -0.00347 1.93681 A16 1.99283 -0.00051 0.00015 -0.00390 -0.00383 1.98900 A17 1.79001 0.00071 0.00091 0.00653 0.00746 1.79746 A18 1.98792 -0.00019 -0.00097 -0.00576 -0.00677 1.98115 A19 1.82016 0.00006 0.00059 0.00212 0.00273 1.82289 A20 1.91337 0.00025 0.00010 0.00632 0.00642 1.91979 A21 2.03234 -0.00069 -0.00067 -0.00373 -0.00441 2.02793 A22 2.17333 0.00118 0.00087 0.00738 0.00819 2.18153 A23 2.07662 -0.00049 0.00004 -0.00334 -0.00337 2.07326 A24 2.15812 0.00007 -0.00035 -0.00001 -0.00052 2.15760 A25 2.15542 0.00002 -0.00021 -0.00014 -0.00052 2.15490 A26 1.96941 -0.00008 0.00054 0.00085 0.00123 1.97064 A27 2.15683 0.00013 -0.00019 0.00046 0.00008 2.15691 A28 2.15266 0.00019 -0.00020 0.00092 0.00053 2.15320 A29 1.97356 -0.00030 0.00038 -0.00081 -0.00061 1.97295 A30 1.69246 0.00009 -0.00035 -0.00086 -0.00123 1.69123 A31 1.86775 -0.00057 -0.00241 -0.00602 -0.00842 1.85933 A32 1.93832 0.00038 0.00114 0.00522 0.00634 1.94466 A33 2.03991 -0.00030 0.00040 -0.00001 0.00037 2.04028 A34 3.89848 0.00007 0.00096 0.00604 0.00701 3.90549 A35 2.01738 -0.00036 0.00008 -0.00466 -0.00458 2.01280 D1 2.26874 -0.00024 -0.00508 -0.00986 -0.01494 2.25380 D2 0.00837 -0.00019 -0.00525 -0.01233 -0.01758 -0.00921 D3 -2.00901 0.00017 -0.00533 -0.00768 -0.01300 -2.02201 D4 -0.90692 -0.00026 -0.00003 -0.00204 -0.00207 -0.90899 D5 3.11589 -0.00021 -0.00020 -0.00451 -0.00471 3.11118 D6 1.09851 0.00014 -0.00028 0.00015 -0.00013 1.09838 D7 3.11459 -0.00016 0.00472 0.00370 0.00846 3.12305 D8 0.01878 -0.00020 0.00053 -0.00437 -0.00388 0.01490 D9 0.00955 -0.00012 -0.00069 -0.00460 -0.00529 0.00426 D10 -3.08627 -0.00016 -0.00489 -0.01267 -0.01763 -3.10390 D11 0.91253 0.00034 0.00052 0.00676 0.00730 0.91982 D12 -2.23913 0.00030 0.00506 0.01570 0.02076 -2.21837 D13 -3.10676 0.00032 0.00104 0.00982 0.01088 -3.09589 D14 0.02477 0.00028 0.00558 0.01877 0.02433 0.04910 D15 -1.12579 0.00022 0.00069 0.00456 0.00526 -1.12054 D16 2.00574 0.00018 0.00523 0.01351 0.01871 2.02445 D17 -0.94977 -0.00006 0.00104 0.00680 0.00783 -0.94193 D18 1.09190 -0.00006 0.00022 0.00436 0.00459 1.09649 D19 -0.07027 0.00006 -0.00017 -0.00370 -0.00387 -0.07414 D20 3.07229 -0.00013 0.00299 -0.00366 -0.00066 3.07164 D21 3.08173 0.00011 -0.00485 -0.01292 -0.01781 3.06392 D22 -0.05889 -0.00008 -0.00169 -0.01288 -0.01459 -0.07349 D23 3.13348 0.00049 -0.00366 0.01653 0.01287 -3.13684 D24 0.01083 -0.00034 -0.00208 -0.02266 -0.02474 -0.01391 D25 -0.01956 0.00044 0.00150 0.02668 0.02819 0.00863 D26 3.14098 -0.00039 0.00308 -0.01250 -0.00942 3.13156 D27 -0.80826 -0.00045 -0.00090 -0.00384 -0.00474 -0.81300 D28 -3.08680 0.00041 0.00080 0.01051 0.01128 -3.07551 D29 1.12804 -0.00008 0.00004 0.00071 0.00074 1.12878 D30 2.33239 -0.00026 -0.00400 -0.00388 -0.00787 2.32452 D31 0.05385 0.00060 -0.00230 0.01047 0.00816 0.06201 D32 -2.01450 0.00010 -0.00306 0.00067 -0.00239 -2.01689 D33 3.12400 0.00044 -0.00295 0.01532 0.01236 3.13636 D34 0.00748 -0.00036 -0.00103 -0.02216 -0.02320 -0.01572 D35 -0.01653 0.00023 0.00050 0.01537 0.01588 -0.00065 D36 -3.13305 -0.00057 0.00242 -0.02211 -0.01968 3.13045 D37 0.87535 0.00060 0.00141 0.00898 0.01039 0.88573 D38 -2.30936 0.00069 0.00541 0.01688 0.02224 -2.28712 D39 -3.12674 -0.00042 0.00029 -0.00436 -0.00404 -3.13079 D40 -0.02826 -0.00033 0.00429 0.00354 0.00781 -0.02045 D41 -1.04158 -0.00018 0.00027 0.00162 0.00188 -1.03970 D42 2.05690 -0.00010 0.00426 0.00952 0.01374 2.07064 D43 -1.03695 0.00008 0.00055 0.00511 0.00566 -1.03129 D44 -3.03675 -0.00021 0.00014 0.00146 0.00159 -3.03516 D45 0.98781 0.00021 0.00058 0.00524 0.00583 0.99363 D46 -1.01199 -0.00008 0.00017 0.00158 0.00175 -1.01023 D47 3.12272 0.00015 -0.00017 0.00298 0.00279 3.12551 D48 1.12293 -0.00014 -0.00059 -0.00068 -0.00128 1.12165 D49 -0.03878 -0.00012 -0.00085 -0.00781 -0.00865 -0.04743 D50 1.90345 -0.00061 -0.00335 -0.01340 -0.01678 1.88667 Item Value Threshold Converged? Maximum Force 0.003701 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.041656 0.001800 NO RMS Displacement 0.010333 0.001200 NO Predicted change in Energy=-1.237178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.063807 0.222179 0.459648 2 1 0 -6.996957 0.431056 0.960163 3 6 0 -5.446472 1.283323 -0.416427 4 6 0 -3.983645 1.469520 -0.006060 5 6 0 -3.240500 0.182312 0.011016 6 6 0 -4.124750 -1.002325 -0.278134 7 6 0 -5.383964 -0.936010 0.519347 8 1 0 -5.699137 -1.814578 1.072123 9 6 0 -1.932715 0.059460 0.257800 10 1 0 -1.412797 -0.887036 0.269916 11 1 0 -1.282390 0.899252 0.457137 12 6 0 -3.473378 2.663927 0.297525 13 1 0 -2.442378 2.818338 0.585574 14 1 0 -4.045581 3.581081 0.264523 15 1 0 -6.025985 2.225247 -0.486406 16 1 0 -3.608356 -1.975564 -0.205876 17 16 0 -4.676541 -0.695571 -2.054764 18 8 0 -5.418892 0.805921 -1.781338 19 8 0 -5.657786 -1.724817 -2.367393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079312 0.000000 3 C 1.508188 2.241731 0.000000 4 C 2.469781 3.330472 1.530665 0.000000 5 C 2.859007 3.882489 2.502248 1.486426 0.000000 6 C 2.409082 3.440572 2.643911 2.490774 1.506277 7 C 1.344304 2.159846 2.409360 2.832582 2.470522 8 H 2.157890 2.596102 3.446245 3.858846 3.340421 9 C 4.139219 5.126202 3.781390 2.502839 1.336524 10 H 4.785212 5.778984 4.631637 3.498396 2.133315 11 H 4.829118 5.755738 4.272026 2.799381 2.132422 12 C 3.563529 4.223791 2.511752 1.333845 2.508931 13 H 4.457651 5.155932 3.519214 2.131864 2.813495 14 H 3.923459 4.372322 2.775947 2.129727 3.502007 15 H 2.215565 2.500894 1.108131 2.230024 3.489977 16 H 3.361880 4.316721 3.747445 3.471220 2.199724 17 S 3.014803 3.967796 2.681970 3.060215 2.664646 18 O 2.403890 3.185379 1.446256 2.377375 2.889085 19 O 3.456560 4.184949 3.591633 4.310735 3.890661 6 7 8 9 10 6 C 0.000000 7 C 1.491977 0.000000 8 H 2.227475 1.084793 0.000000 9 C 2.493918 3.601456 4.284982 0.000000 10 H 2.769176 3.979295 4.458316 1.079961 0.000000 11 H 3.497946 4.493881 5.220224 1.080699 1.800800 12 C 3.767901 4.081555 5.060732 3.026297 4.105617 13 H 4.263079 4.769953 5.683936 2.824642 3.858688 14 H 4.616097 4.718084 5.700842 4.106831 5.186101 15 H 3.751706 3.378946 4.342353 4.690345 5.616033 16 H 1.104118 2.181606 2.455721 2.676581 2.496348 17 S 1.885467 2.680356 3.474954 3.666961 4.011586 18 O 2.684061 2.885948 3.884301 4.107154 4.808591 19 O 2.690205 3.005073 3.440936 4.894021 5.067269 11 12 13 14 15 11 H 0.000000 12 C 2.817798 0.000000 13 H 2.246099 1.081562 0.000000 14 H 3.855454 1.081515 1.804192 0.000000 15 H 5.015000 2.706065 3.787234 2.514792 0.000000 16 H 3.756896 4.668673 4.996739 5.593634 4.854940 17 S 4.513687 4.274002 4.930561 4.905808 3.579375 18 O 4.704268 3.399836 4.302527 3.711205 2.014919 19 O 5.831621 5.579830 6.300725 6.138301 4.390523 16 17 18 19 16 H 0.000000 17 S 2.489535 0.000000 18 O 3.673796 1.697152 0.000000 19 O 2.989179 1.455997 2.608671 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177617 1.314944 1.385343 2 1 0 -0.277976 2.190564 2.008346 3 6 0 0.391974 1.462717 -0.003312 4 6 0 1.516823 0.440535 -0.184402 5 6 0 1.077180 -0.938836 0.152508 6 6 0 -0.330684 -0.985314 0.686015 7 6 0 -0.543841 0.066260 1.722717 8 1 0 -1.000981 -0.214666 2.665521 9 6 0 1.828985 -2.034948 0.012422 10 1 0 1.491227 -3.028399 0.267942 11 1 0 2.836670 -2.020590 -0.377800 12 6 0 2.737743 0.787101 -0.594758 13 1 0 3.545187 0.080975 -0.733314 14 1 0 3.017076 1.802881 -0.839378 15 1 0 0.664230 2.498550 -0.287708 16 1 0 -0.656291 -1.990896 1.005172 17 16 0 -1.360504 -0.410895 -0.785209 18 8 0 -0.626321 1.108368 -0.967246 19 8 0 -2.730485 -0.285723 -0.308332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6563878 0.9790716 0.8658526 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 351.1201988955 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000894 -0.001165 0.001192 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340226676244E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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 0.001538406 -0.000570487 0.000202624 2 1 -0.000400749 -0.000027242 -0.000231760 3 6 0.000198078 -0.000231812 0.000345532 4 6 0.000387894 0.000202384 0.000760461 5 6 0.000468921 0.000434587 0.001131554 6 6 -0.000255063 0.000562932 -0.002069394 7 6 -0.001479872 0.000948010 0.000783598 8 1 0.000264162 0.000191801 -0.000440697 9 6 -0.000525686 0.000100541 -0.001731407 10 1 -0.000095159 0.000045529 0.000405881 11 1 -0.000124561 -0.000062132 0.000412450 12 6 -0.000301738 -0.000907780 -0.001465033 13 1 -0.000163684 -0.000064293 0.000426438 14 1 -0.000056524 -0.000099449 0.000430095 15 1 0.000021517 -0.000039122 -0.000024697 16 1 0.000300834 0.000068864 0.000350137 17 16 0.000059267 -0.000295057 0.001005855 18 8 0.000266318 -0.000073959 -0.000178204 19 8 -0.000102361 -0.000183313 -0.000113435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069394 RMS 0.000633801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001301675 RMS 0.000296714 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 9 10 11 DE= -9.86D-05 DEPred=-1.24D-04 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 9.31D-02 DXNew= 5.0454D+00 2.7927D-01 Trust test= 7.97D-01 RLast= 9.31D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01104 0.01836 0.02042 0.02065 0.02071 Eigenvalues --- 0.02072 0.02083 0.02174 0.02853 0.03020 Eigenvalues --- 0.03651 0.04153 0.04471 0.06566 0.08049 Eigenvalues --- 0.08474 0.10227 0.11643 0.13609 0.13695 Eigenvalues --- 0.15221 0.15679 0.16000 0.16002 0.16004 Eigenvalues --- 0.16068 0.16796 0.18666 0.20990 0.24775 Eigenvalues --- 0.25034 0.28231 0.35592 0.36615 0.37206 Eigenvalues --- 0.37230 0.37231 0.37235 0.37291 0.37357 Eigenvalues --- 0.37755 0.38657 0.38931 0.42367 0.43177 Eigenvalues --- 0.43677 0.45568 0.48571 0.53201 0.60010 Eigenvalues --- 0.79835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.92014583D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83599 0.16401 Iteration 1 RMS(Cart)= 0.00573587 RMS(Int)= 0.00002661 Iteration 2 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03960 0.00023 -0.00028 0.00134 0.00105 2.04066 R2 2.85006 -0.00044 0.00022 -0.00156 -0.00134 2.84872 R3 2.54037 -0.00130 -0.00033 -0.00133 -0.00166 2.53870 R4 2.89254 -0.00042 -0.00045 -0.00002 -0.00047 2.89207 R5 2.09406 -0.00004 0.00080 -0.00195 -0.00116 2.09291 R6 2.73303 0.00012 -0.00039 0.00202 0.00163 2.73466 R7 2.80894 -0.00081 -0.00014 -0.00135 -0.00149 2.80745 R8 2.52060 -0.00130 -0.00103 0.00020 -0.00082 2.51978 R9 2.84645 -0.00012 -0.00041 0.00101 0.00059 2.84704 R10 2.52566 -0.00091 -0.00072 0.00017 -0.00055 2.52511 R11 2.81943 0.00051 -0.00075 0.00281 0.00206 2.82149 R12 2.08648 0.00010 -0.00031 0.00100 0.00068 2.08716 R13 3.56302 -0.00095 0.00038 -0.00187 -0.00148 3.56153 R14 2.04996 -0.00046 0.00037 -0.00184 -0.00147 2.04849 R15 2.04083 -0.00008 -0.00011 0.00007 -0.00004 2.04079 R16 2.04222 -0.00005 -0.00004 0.00002 -0.00003 2.04220 R17 2.04386 -0.00005 -0.00006 0.00004 -0.00003 2.04383 R18 2.04377 -0.00007 -0.00011 0.00012 0.00001 2.04378 R19 3.20715 -0.00020 -0.00009 0.00073 0.00065 3.20780 R20 2.75144 0.00022 -0.00045 0.00182 0.00137 2.75281 A1 2.07956 -0.00013 0.00049 -0.00166 -0.00117 2.07839 A2 2.19368 0.00001 -0.00018 0.00078 0.00060 2.19428 A3 2.00973 0.00012 -0.00036 0.00085 0.00049 2.01022 A4 1.89762 -0.00002 0.00085 -0.00199 -0.00114 1.89648 A5 2.00499 -0.00005 -0.00071 0.00120 0.00049 2.00548 A6 1.90050 0.00001 -0.00044 0.00061 0.00017 1.90066 A7 1.99689 0.00000 -0.00043 0.00111 0.00068 1.99757 A8 1.84933 0.00009 -0.00045 0.00160 0.00115 1.85048 A9 1.95577 0.00008 -0.00007 0.00020 0.00012 1.95589 A10 2.13595 -0.00017 0.00045 -0.00148 -0.00103 2.13492 A11 2.19146 0.00008 -0.00038 0.00127 0.00090 2.19236 A12 1.96640 -0.00014 0.00041 -0.00143 -0.00102 1.96538 A13 2.17843 0.00011 -0.00053 0.00170 0.00117 2.17960 A14 2.13835 0.00003 0.00012 -0.00026 -0.00014 2.13821 A15 1.93681 -0.00018 0.00057 -0.00086 -0.00029 1.93652 A16 1.98900 -0.00019 0.00063 -0.00402 -0.00339 1.98561 A17 1.79746 0.00037 -0.00122 0.00404 0.00282 1.80028 A18 1.98115 0.00009 0.00111 -0.00318 -0.00207 1.97907 A19 1.82289 0.00004 -0.00045 0.00080 0.00034 1.82323 A20 1.91979 -0.00009 -0.00105 0.00462 0.00357 1.92336 A21 2.02793 -0.00009 0.00072 -0.00202 -0.00129 2.02664 A22 2.18153 0.00031 -0.00134 0.00478 0.00344 2.18497 A23 2.07326 -0.00023 0.00055 -0.00272 -0.00216 2.07109 A24 2.15760 0.00005 0.00009 0.00013 0.00019 2.15779 A25 2.15490 -0.00004 0.00008 -0.00041 -0.00035 2.15455 A26 1.97064 -0.00001 -0.00020 0.00040 0.00017 1.97081 A27 2.15691 -0.00001 -0.00001 0.00009 0.00004 2.15695 A28 2.15320 0.00004 -0.00009 0.00048 0.00036 2.15355 A29 1.97295 -0.00002 0.00010 -0.00033 -0.00027 1.97268 A30 1.69123 -0.00012 0.00020 -0.00198 -0.00178 1.68945 A31 1.85933 0.00017 0.00138 -0.00244 -0.00106 1.85827 A32 1.94466 0.00013 -0.00104 0.00289 0.00185 1.94651 A33 2.04028 -0.00012 -0.00006 0.00071 0.00064 2.04092 A34 3.90549 -0.00004 -0.00115 0.00180 0.00065 3.90614 A35 2.01280 -0.00004 0.00075 -0.00191 -0.00116 2.01164 D1 2.25380 0.00005 0.00245 0.00043 0.00288 2.25668 D2 -0.00921 0.00011 0.00288 -0.00033 0.00255 -0.00666 D3 -2.02201 0.00015 0.00213 0.00158 0.00371 -2.01830 D4 -0.90899 -0.00009 0.00034 -0.00089 -0.00054 -0.90953 D5 3.11118 -0.00003 0.00077 -0.00165 -0.00087 3.11031 D6 1.09838 0.00001 0.00002 0.00027 0.00029 1.09867 D7 3.12305 -0.00022 -0.00139 -0.00439 -0.00579 3.11727 D8 0.01490 -0.00015 0.00064 -0.00594 -0.00530 0.00960 D9 0.00426 -0.00007 0.00087 -0.00295 -0.00208 0.00218 D10 -3.10390 0.00000 0.00289 -0.00449 -0.00159 -3.10549 D11 0.91982 0.00017 -0.00120 0.00538 0.00418 0.92400 D12 -2.21837 0.00013 -0.00340 0.00844 0.00504 -2.21333 D13 -3.09589 0.00009 -0.00178 0.00619 0.00441 -3.09148 D14 0.04910 0.00005 -0.00399 0.00926 0.00527 0.05437 D15 -1.12054 0.00012 -0.00086 0.00481 0.00395 -1.11659 D16 2.02445 0.00009 -0.00307 0.00788 0.00481 2.02926 D17 -0.94193 0.00005 -0.00128 0.00427 0.00299 -0.93894 D18 1.09649 0.00008 -0.00075 0.00310 0.00234 1.09884 D19 -0.07414 0.00001 0.00063 -0.00465 -0.00402 -0.07816 D20 3.07164 -0.00008 0.00011 -0.00753 -0.00743 3.06421 D21 3.06392 0.00005 0.00292 -0.00784 -0.00492 3.05900 D22 -0.07349 -0.00004 0.00239 -0.01073 -0.00833 -0.08182 D23 -3.13684 -0.00037 -0.00211 -0.00970 -0.01181 3.13453 D24 -0.01391 0.00040 0.00406 0.00686 0.01092 -0.00299 D25 0.00863 -0.00041 -0.00462 -0.00621 -0.01083 -0.00220 D26 3.13156 0.00035 0.00155 0.01036 0.01190 -3.13973 D27 -0.81300 -0.00001 0.00078 0.00058 0.00136 -0.81164 D28 -3.07551 0.00018 -0.00185 0.00927 0.00742 -3.06810 D29 1.12878 0.00015 -0.00012 0.00317 0.00305 1.13183 D30 2.32452 0.00007 0.00129 0.00339 0.00468 2.32920 D31 0.06201 0.00027 -0.00134 0.01208 0.01074 0.07274 D32 -2.01689 0.00024 0.00039 0.00598 0.00637 -2.01052 D33 3.13636 -0.00030 -0.00203 -0.00696 -0.00899 3.12738 D34 -0.01572 0.00042 0.00381 0.00821 0.01202 -0.00370 D35 -0.00065 -0.00040 -0.00260 -0.01012 -0.01272 -0.01337 D36 3.13045 0.00032 0.00323 0.00506 0.00829 3.13874 D37 0.88573 0.00015 -0.00170 0.00402 0.00231 0.88805 D38 -2.28712 0.00009 -0.00365 0.00561 0.00197 -2.28515 D39 -3.13079 -0.00019 0.00066 -0.00508 -0.00442 -3.13521 D40 -0.02045 -0.00025 -0.00128 -0.00348 -0.00476 -0.02521 D41 -1.03970 -0.00022 -0.00031 -0.00067 -0.00098 -1.04067 D42 2.07064 -0.00028 -0.00225 0.00093 -0.00132 2.06932 D43 -1.03129 0.00011 -0.00093 0.00323 0.00230 -1.02899 D44 -3.03516 -0.00003 -0.00026 0.00154 0.00127 -3.03388 D45 0.99363 0.00008 -0.00096 0.00420 0.00325 0.99688 D46 -1.01023 -0.00006 -0.00029 0.00250 0.00222 -1.00801 D47 3.12551 0.00017 -0.00046 0.00335 0.00289 3.12840 D48 1.12165 0.00003 0.00021 0.00165 0.00186 1.12351 D49 -0.04743 -0.00018 0.00142 -0.00556 -0.00415 -0.05157 D50 1.88667 -0.00001 0.00275 -0.00839 -0.00564 1.88103 Item Value Threshold Converged? Maximum Force 0.001302 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.026619 0.001800 NO RMS Displacement 0.005736 0.001200 NO Predicted change in Energy=-3.239808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.062379 0.225090 0.457671 2 1 0 -6.997818 0.435437 0.954489 3 6 0 -5.444498 1.283709 -0.419851 4 6 0 -3.982451 1.469501 -0.007447 5 6 0 -3.239164 0.183265 0.007926 6 6 0 -4.125004 -1.001027 -0.279401 7 6 0 -5.383901 -0.932716 0.520453 8 1 0 -5.696128 -1.810480 1.074645 9 6 0 -1.930462 0.059765 0.247838 10 1 0 -1.412586 -0.887721 0.266529 11 1 0 -1.280753 0.898611 0.453009 12 6 0 -3.474552 2.663504 0.299764 13 1 0 -2.446858 2.817304 0.599661 14 1 0 -4.050375 3.578731 0.277990 15 1 0 -6.023361 2.225070 -0.493030 16 1 0 -3.607494 -1.973555 -0.200386 17 16 0 -4.679013 -0.701068 -2.055669 18 8 0 -5.416651 0.803579 -1.784714 19 8 0 -5.662583 -1.731286 -2.361101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079870 0.000000 3 C 1.507480 2.240798 0.000000 4 C 2.467994 3.329722 1.530417 0.000000 5 C 2.859119 3.884205 2.501494 1.485637 0.000000 6 C 2.408331 3.440781 2.642122 2.489536 1.506591 7 C 1.343424 2.159852 2.408399 2.830793 2.471435 8 H 2.158319 2.598649 3.445409 3.855631 3.339098 9 C 4.140544 5.130164 3.780516 2.502637 1.336231 10 H 4.784920 5.780904 4.630609 3.497966 2.133137 11 H 4.828830 5.757676 4.271646 2.799483 2.131945 12 C 3.559163 4.219756 2.510451 1.333410 2.508418 13 H 4.451037 5.148828 3.518120 2.131478 2.813550 14 H 3.915016 4.361808 2.774471 2.129539 3.501455 15 H 2.214786 2.499533 1.107519 2.229795 3.488793 16 H 3.360586 4.316396 3.746001 3.468783 2.197939 17 S 3.014689 3.966050 2.683507 3.064601 2.667140 18 O 2.404143 3.184156 1.447118 2.378877 2.887871 19 O 3.454377 4.179794 3.592521 4.313649 3.892397 6 7 8 9 10 6 C 0.000000 7 C 1.493069 0.000000 8 H 2.226452 1.084013 0.000000 9 C 2.493847 3.603551 4.285052 0.000000 10 H 2.769131 3.979679 4.455701 1.079941 0.000000 11 H 3.497829 4.493788 5.217388 1.080684 1.800871 12 C 3.766603 4.077635 5.054935 3.027601 4.106581 13 H 4.262461 4.763942 5.674482 2.827449 3.861076 14 H 4.614156 4.710651 5.690936 4.108293 5.187220 15 H 3.749280 3.377524 4.341699 4.689271 5.614770 16 H 1.104478 2.181416 2.452487 2.673524 2.492923 17 S 1.884682 2.680845 3.473353 3.665998 4.012105 18 O 2.681589 2.886102 3.884243 4.103418 4.806311 19 O 2.689034 3.003120 3.436822 4.893174 5.067397 11 12 13 14 15 11 H 0.000000 12 C 2.819766 0.000000 13 H 2.250042 1.081549 0.000000 14 H 3.858041 1.081521 1.804026 0.000000 15 H 5.014659 2.705027 3.786303 2.513870 0.000000 16 H 3.753663 4.665848 4.993945 5.590427 4.852887 17 S 4.516703 4.280086 4.940874 4.915062 3.579301 18 O 4.703412 3.402369 4.308132 3.717920 2.014245 19 O 5.834038 5.584071 6.308460 6.144941 4.390057 16 17 18 19 16 H 0.000000 17 S 2.491876 0.000000 18 O 3.673638 1.697495 0.000000 19 O 2.991784 1.456725 2.611176 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174418 1.319930 1.378589 2 1 0 -0.276607 2.199889 1.996123 3 6 0 0.394357 1.461435 -0.010284 4 6 0 1.518697 0.438056 -0.185590 5 6 0 1.077184 -0.939536 0.152674 6 6 0 -0.330842 -0.981656 0.687000 7 6 0 -0.541061 0.073912 1.721813 8 1 0 -0.996423 -0.205842 2.664928 9 6 0 1.824437 -2.038101 0.010264 10 1 0 1.487156 -3.029343 0.274752 11 1 0 2.834576 -2.025727 -0.373591 12 6 0 2.740683 0.784012 -0.591848 13 1 0 3.551573 0.079269 -0.716521 14 1 0 3.023950 1.800844 -0.827429 15 1 0 0.666205 2.495284 -0.299854 16 1 0 -0.653124 -1.986305 1.013629 17 16 0 -1.364321 -0.412502 -0.782697 18 8 0 -0.625120 1.103695 -0.973009 19 8 0 -2.732679 -0.283238 -0.300063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6584060 0.9786823 0.8649951 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 351.1236354173 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001434 -0.000328 0.000596 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340566289017E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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 0.000339355 -0.000103634 0.000398850 2 1 -0.000150435 -0.000081774 -0.000143266 3 6 0.000318936 -0.000356073 -0.000432280 4 6 0.000148965 0.000306100 0.000215514 5 6 0.000166398 0.000078469 0.000297828 6 6 -0.000058093 0.000268870 -0.001275467 7 6 -0.000362948 0.000351961 0.000219304 8 1 -0.000020209 -0.000003162 -0.000223970 9 6 -0.000489399 0.000000776 -0.000147703 10 1 0.000025840 0.000089325 -0.000112488 11 1 0.000017006 -0.000010201 -0.000090334 12 6 -0.000365272 -0.000570658 0.000254982 13 1 0.000017701 0.000025226 -0.000120786 14 1 0.000089476 -0.000010494 -0.000148722 15 1 -0.000105014 0.000249809 -0.000008435 16 1 0.000111002 0.000078409 0.000019201 17 16 -0.000293458 -0.000467087 0.001206591 18 8 0.000335064 -0.000182127 0.000103523 19 8 0.000275085 0.000336263 -0.000012342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275467 RMS 0.000328485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001107365 RMS 0.000173525 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 9 10 11 12 DE= -3.40D-05 DEPred=-3.24D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 5.0454D+00 1.2941D-01 Trust test= 1.05D+00 RLast= 4.31D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01072 0.01423 0.02026 0.02059 0.02072 Eigenvalues --- 0.02074 0.02078 0.02178 0.02820 0.03609 Eigenvalues --- 0.03822 0.04444 0.04672 0.06521 0.07973 Eigenvalues --- 0.08330 0.10223 0.11645 0.13213 0.13821 Eigenvalues --- 0.15216 0.15675 0.16000 0.16001 0.16006 Eigenvalues --- 0.16094 0.16746 0.18844 0.20975 0.24866 Eigenvalues --- 0.25043 0.28704 0.35634 0.36611 0.37206 Eigenvalues --- 0.37230 0.37232 0.37237 0.37286 0.37333 Eigenvalues --- 0.37633 0.38616 0.38908 0.42279 0.43180 Eigenvalues --- 0.43646 0.45561 0.48558 0.52600 0.60001 Eigenvalues --- 0.79100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.84359884D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06769 -0.04589 -0.02180 Iteration 1 RMS(Cart)= 0.00485995 RMS(Int)= 0.00000910 Iteration 2 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04066 0.00005 0.00011 0.00050 0.00061 2.04127 R2 2.84872 0.00004 -0.00012 -0.00039 -0.00051 2.84822 R3 2.53870 -0.00034 -0.00007 -0.00065 -0.00072 2.53799 R4 2.89207 -0.00021 0.00003 -0.00061 -0.00058 2.89149 R5 2.09291 0.00027 -0.00018 0.00024 0.00006 2.09296 R6 2.73466 -0.00025 0.00016 0.00030 0.00046 2.73512 R7 2.80745 -0.00029 -0.00008 -0.00105 -0.00113 2.80632 R8 2.51978 -0.00060 0.00008 -0.00162 -0.00154 2.51824 R9 2.84704 -0.00015 0.00010 0.00007 0.00016 2.84721 R10 2.52511 -0.00051 0.00006 -0.00130 -0.00125 2.52386 R11 2.82149 0.00020 0.00024 0.00120 0.00144 2.82293 R12 2.08716 -0.00002 0.00009 0.00026 0.00035 2.08751 R13 3.56153 -0.00111 -0.00015 -0.00181 -0.00196 3.55957 R14 2.04849 -0.00011 -0.00015 -0.00061 -0.00076 2.04773 R15 2.04079 -0.00007 0.00001 -0.00020 -0.00018 2.04061 R16 2.04220 -0.00001 0.00000 -0.00006 -0.00005 2.04214 R17 2.04383 -0.00001 0.00001 -0.00007 -0.00007 2.04376 R18 2.04378 -0.00005 0.00002 -0.00016 -0.00015 2.04363 R19 3.20780 -0.00032 0.00006 -0.00048 -0.00042 3.20738 R20 2.75281 -0.00042 0.00015 -0.00020 -0.00005 2.75276 A1 2.07839 0.00006 -0.00014 -0.00004 -0.00019 2.07820 A2 2.19428 0.00002 0.00006 0.00017 0.00024 2.19451 A3 2.01022 -0.00008 0.00008 -0.00024 -0.00016 2.01006 A4 1.89648 0.00005 -0.00019 -0.00054 -0.00073 1.89575 A5 2.00548 -0.00003 0.00013 0.00010 0.00023 2.00571 A6 1.90066 -0.00002 0.00007 -0.00009 -0.00002 1.90065 A7 1.99757 -0.00004 0.00010 -0.00003 0.00007 1.99764 A8 1.85048 -0.00003 0.00014 0.00067 0.00081 1.85129 A9 1.95589 -0.00002 0.00002 -0.00022 -0.00021 1.95568 A10 2.13492 0.00003 -0.00013 -0.00009 -0.00022 2.13470 A11 2.19236 -0.00001 0.00011 0.00032 0.00043 2.19280 A12 1.96538 0.00002 -0.00012 -0.00025 -0.00038 1.96500 A13 2.17960 -0.00005 0.00015 0.00021 0.00036 2.17996 A14 2.13821 0.00003 -0.00003 0.00004 0.00001 2.13822 A15 1.93652 -0.00002 -0.00010 0.00057 0.00047 1.93699 A16 1.98561 -0.00003 -0.00031 -0.00168 -0.00200 1.98361 A17 1.80028 0.00008 0.00035 0.00089 0.00124 1.80152 A18 1.97907 0.00007 -0.00029 -0.00033 -0.00062 1.97846 A19 1.82323 -0.00003 0.00008 -0.00043 -0.00035 1.82288 A20 1.92336 -0.00007 0.00038 0.00125 0.00163 1.92499 A21 2.02664 0.00000 -0.00018 -0.00041 -0.00060 2.02605 A22 2.18497 0.00006 0.00041 0.00137 0.00178 2.18675 A23 2.07109 -0.00006 -0.00022 -0.00103 -0.00126 2.06984 A24 2.15779 0.00005 0.00000 0.00032 0.00032 2.15810 A25 2.15455 -0.00001 -0.00004 -0.00022 -0.00026 2.15429 A26 1.97081 -0.00004 0.00004 -0.00007 -0.00004 1.97077 A27 2.15695 0.00000 0.00000 -0.00003 -0.00003 2.15692 A28 2.15355 0.00003 0.00004 0.00019 0.00022 2.15378 A29 1.97268 -0.00002 -0.00003 -0.00015 -0.00019 1.97249 A30 1.68945 0.00014 -0.00015 -0.00098 -0.00113 1.68832 A31 1.85827 0.00018 -0.00026 0.00035 0.00010 1.85836 A32 1.94651 0.00001 0.00026 0.00077 0.00103 1.94754 A33 2.04092 -0.00007 0.00005 0.00076 0.00081 2.04173 A34 3.90614 -0.00005 0.00020 0.00001 0.00021 3.90635 A35 2.01164 0.00005 -0.00018 -0.00002 -0.00020 2.01144 D1 2.25668 0.00006 -0.00013 0.00389 0.00376 2.26044 D2 -0.00666 0.00009 -0.00021 0.00433 0.00412 -0.00254 D3 -2.01830 0.00004 -0.00003 0.00435 0.00432 -2.01398 D4 -0.90953 -0.00005 -0.00008 -0.00062 -0.00070 -0.91023 D5 3.11031 -0.00002 -0.00016 -0.00018 -0.00034 3.10997 D6 1.09867 -0.00007 0.00002 -0.00016 -0.00014 1.09853 D7 3.11727 -0.00014 -0.00021 -0.00588 -0.00608 3.11118 D8 0.00960 -0.00005 -0.00044 -0.00326 -0.00370 0.00590 D9 0.00218 -0.00002 -0.00026 -0.00101 -0.00127 0.00091 D10 -3.10549 0.00007 -0.00049 0.00161 0.00112 -3.10437 D11 0.92400 0.00013 0.00044 0.00411 0.00456 0.92856 D12 -2.21333 0.00004 0.00079 0.00144 0.00224 -2.21109 D13 -3.09148 0.00011 0.00054 0.00375 0.00429 -3.08719 D14 0.05437 0.00002 0.00089 0.00108 0.00197 0.05634 D15 -1.11659 0.00015 0.00038 0.00413 0.00451 -1.11208 D16 2.02926 0.00005 0.00073 0.00146 0.00219 2.03146 D17 -0.93894 0.00005 0.00037 0.00219 0.00256 -0.93638 D18 1.09884 0.00008 0.00026 0.00187 0.00213 1.10096 D19 -0.07816 -0.00006 -0.00036 -0.00481 -0.00517 -0.08332 D20 3.06421 -0.00017 -0.00052 -0.01030 -0.01082 3.05339 D21 3.05900 0.00004 -0.00072 -0.00203 -0.00275 3.05625 D22 -0.08182 -0.00007 -0.00088 -0.00753 -0.00841 -0.09022 D23 3.13453 0.00016 -0.00052 0.00365 0.00314 3.13767 D24 -0.00299 -0.00008 0.00020 -0.00231 -0.00211 -0.00510 D25 -0.00220 0.00005 -0.00012 0.00061 0.00049 -0.00171 D26 -3.13973 -0.00019 0.00060 -0.00535 -0.00475 3.13871 D27 -0.81164 0.00004 -0.00001 0.00320 0.00319 -0.80845 D28 -3.06810 -0.00001 0.00075 0.00459 0.00534 -3.06276 D29 1.13183 0.00004 0.00022 0.00339 0.00361 1.13544 D30 2.32920 0.00015 0.00015 0.00855 0.00869 2.33789 D31 0.07274 0.00010 0.00090 0.00994 0.01084 0.08358 D32 -2.01052 0.00014 0.00038 0.00873 0.00911 -2.00141 D33 3.12738 0.00016 -0.00034 0.00511 0.00477 3.13214 D34 -0.00370 -0.00002 0.00031 0.00190 0.00221 -0.00149 D35 -0.01337 0.00004 -0.00052 -0.00091 -0.00142 -0.01479 D36 3.13874 -0.00014 0.00013 -0.00411 -0.00398 3.13476 D37 0.88805 0.00000 0.00038 0.00007 0.00046 0.88850 D38 -2.28515 -0.00008 0.00062 -0.00232 -0.00170 -2.28684 D39 -3.13521 0.00000 -0.00039 -0.00203 -0.00242 -3.13763 D40 -0.02521 -0.00009 -0.00015 -0.00442 -0.00458 -0.02979 D41 -1.04067 -0.00007 -0.00003 -0.00097 -0.00099 -1.04167 D42 2.06932 -0.00015 0.00021 -0.00336 -0.00315 2.06617 D43 -1.02899 0.00012 0.00028 0.00175 0.00203 -1.02696 D44 -3.03388 0.00001 0.00012 0.00121 0.00133 -3.03256 D45 0.99688 0.00011 0.00035 0.00257 0.00292 0.99980 D46 -1.00801 0.00000 0.00019 0.00202 0.00221 -1.00580 D47 3.12840 0.00014 0.00026 0.00259 0.00285 3.13125 D48 1.12351 0.00003 0.00010 0.00204 0.00214 1.12565 D49 -0.05157 -0.00015 -0.00047 -0.00325 -0.00372 -0.05529 D50 1.88103 0.00012 -0.00075 -0.00311 -0.00385 1.87718 Item Value Threshold Converged? Maximum Force 0.001107 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.021484 0.001800 NO RMS Displacement 0.004860 0.001200 NO Predicted change in Energy=-1.031587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.063567 0.226719 0.456024 2 1 0 -7.002567 0.436872 0.946868 3 6 0 -5.442831 1.283850 -0.420817 4 6 0 -3.982474 1.469100 -0.003354 5 6 0 -3.239058 0.183608 0.010115 6 6 0 -4.125416 -1.000493 -0.276849 7 6 0 -5.385994 -0.931018 0.521682 8 1 0 -5.698857 -1.809030 1.074334 9 6 0 -1.929522 0.060547 0.241896 10 1 0 -1.410592 -0.886342 0.255159 11 1 0 -1.279063 0.899729 0.443129 12 6 0 -3.476117 2.662159 0.306521 13 1 0 -2.448771 2.816181 0.607366 14 1 0 -4.051271 3.577643 0.281887 15 1 0 -6.020941 2.225474 -0.496956 16 1 0 -3.607210 -1.972500 -0.193526 17 16 0 -4.677647 -0.704714 -2.053269 18 8 0 -5.411471 0.802078 -1.785284 19 8 0 -5.662665 -1.734148 -2.356549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080191 0.000000 3 C 1.507212 2.240694 0.000000 4 C 2.466879 3.330072 1.530110 0.000000 5 C 2.859816 3.886599 2.500570 1.485038 0.000000 6 C 2.408232 3.441148 2.640934 2.488799 1.506676 7 C 1.343046 2.159911 2.407732 2.829505 2.472534 8 H 2.158609 2.599997 3.444841 3.854027 3.339728 9 C 4.142921 5.135601 3.778757 2.501756 1.335572 10 H 4.788468 5.787879 4.628783 3.497072 2.132634 11 H 4.831623 5.764242 4.269767 2.798564 2.131176 12 C 3.556489 4.218743 2.509326 1.332594 2.507442 13 H 4.449154 5.149119 3.517043 2.130692 2.812775 14 H 3.912589 4.360825 2.773395 2.128861 3.500432 15 H 2.214725 2.499463 1.107549 2.229595 3.487866 16 H 3.360382 4.316714 3.744994 3.467218 2.196772 17 S 3.014116 3.963496 2.684175 3.067716 2.667622 18 O 2.404107 3.182706 1.447363 2.379543 2.885366 19 O 3.451998 4.173875 3.592172 4.315248 3.892654 6 7 8 9 10 6 C 0.000000 7 C 1.493832 0.000000 8 H 2.226015 1.083611 0.000000 9 C 2.493362 3.606755 4.289074 0.000000 10 H 2.768814 3.984576 4.462244 1.079843 0.000000 11 H 3.497275 4.497186 5.222104 1.080656 1.800745 12 C 3.765226 4.074904 5.051895 3.027295 4.106201 13 H 4.261452 4.761945 5.672186 2.827845 3.861417 14 H 4.612701 4.708186 5.688477 4.107723 5.186623 15 H 3.748110 3.377014 4.341648 4.687486 5.612877 16 H 1.104662 2.181806 2.451363 2.671611 2.491222 17 S 1.883644 2.680176 3.470488 3.661366 4.004432 18 O 2.679286 2.885544 3.883026 4.096742 4.798041 19 O 2.688222 3.000963 3.431891 4.889704 5.061613 11 12 13 14 15 11 H 0.000000 12 C 2.819905 0.000000 13 H 2.251217 1.081513 0.000000 14 H 3.857766 1.081444 1.803820 0.000000 15 H 5.012660 2.704145 3.785348 2.512879 0.000000 16 H 3.751706 4.663399 4.991480 5.588139 4.851922 17 S 4.511830 4.283470 4.944043 4.917711 3.579462 18 O 4.695972 3.403108 4.308013 3.718481 2.014274 19 O 5.830220 5.585736 6.310261 6.145979 4.389197 16 17 18 19 16 H 0.000000 17 S 2.492340 0.000000 18 O 3.672510 1.697273 0.000000 19 O 2.993388 1.456700 2.611873 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174394 1.329023 1.369606 2 1 0 -0.280978 2.214369 1.979208 3 6 0 0.396532 1.460383 -0.019090 4 6 0 1.520949 0.435809 -0.183930 5 6 0 1.076793 -0.939341 0.158159 6 6 0 -0.331654 -0.976552 0.691981 7 6 0 -0.541986 0.085916 1.720794 8 1 0 -0.999769 -0.188685 2.663790 9 6 0 1.819065 -2.040233 0.013865 10 1 0 1.478293 -3.030447 0.277325 11 1 0 2.828066 -2.031508 -0.372993 12 6 0 2.743677 0.778947 -0.587660 13 1 0 3.554121 0.072952 -0.707756 14 1 0 3.027587 1.793856 -0.830305 15 1 0 0.669084 2.492019 -0.315918 16 1 0 -0.652623 -1.979368 1.026071 17 16 0 -1.365109 -0.416476 -0.779889 18 8 0 -0.621719 1.096026 -0.980998 19 8 0 -2.732773 -0.281437 -0.296947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6599879 0.9790410 0.8649255 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 351.1664033821 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002519 0.000234 0.000587 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340696769565E-01 A.U. after 12 cycles NFock= 11 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 -0.000288988 0.000004366 0.000328409 2 1 0.000059664 -0.000061171 -0.000037269 3 6 0.000108243 -0.000274322 -0.000525517 4 6 -0.000295736 -0.000191911 -0.000159745 5 6 -0.000528365 -0.000190257 -0.000142718 6 6 -0.000065295 0.000035413 -0.000570909 7 6 0.000223633 0.000033432 -0.000150468 8 1 -0.000128740 -0.000074888 -0.000056215 9 6 0.000349537 -0.000032484 -0.000075117 10 1 0.000062971 0.000024988 -0.000016126 11 1 0.000071869 0.000007626 0.000009958 12 6 0.000180642 0.000434534 0.000192631 13 1 0.000042598 0.000045130 0.000050094 14 1 0.000023946 0.000050567 0.000005466 15 1 -0.000107409 0.000242372 -0.000015739 16 1 -0.000015418 0.000056838 -0.000081189 17 16 -0.000211008 -0.000369621 0.001106099 18 8 0.000287785 -0.000068491 0.000160015 19 8 0.000230070 0.000327881 -0.000021659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106099 RMS 0.000252901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000939584 RMS 0.000151589 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 9 10 11 12 13 DE= -1.30D-05 DEPred=-1.03D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 5.0454D+00 9.2713D-02 Trust test= 1.26D+00 RLast= 3.09D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00652 0.01232 0.02028 0.02060 0.02073 Eigenvalues --- 0.02077 0.02082 0.02191 0.02789 0.03639 Eigenvalues --- 0.03994 0.04377 0.04583 0.06928 0.08115 Eigenvalues --- 0.08390 0.10225 0.11645 0.13281 0.14071 Eigenvalues --- 0.15244 0.15820 0.15999 0.16002 0.16005 Eigenvalues --- 0.16139 0.17096 0.18756 0.20976 0.24994 Eigenvalues --- 0.25068 0.28735 0.36264 0.36839 0.37128 Eigenvalues --- 0.37220 0.37230 0.37237 0.37248 0.37294 Eigenvalues --- 0.37607 0.38553 0.38955 0.42381 0.43232 Eigenvalues --- 0.43650 0.45577 0.49007 0.57064 0.72635 Eigenvalues --- 0.76352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.80586909D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34100 -0.22827 -0.09510 -0.01764 Iteration 1 RMS(Cart)= 0.00628865 RMS(Int)= 0.00001109 Iteration 2 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04127 -0.00008 0.00036 -0.00006 0.00029 2.04156 R2 2.84822 0.00025 -0.00035 0.00045 0.00011 2.84833 R3 2.53799 0.00010 -0.00040 0.00053 0.00013 2.53812 R4 2.89149 0.00002 -0.00020 0.00010 -0.00011 2.89138 R5 2.09296 0.00026 -0.00020 0.00070 0.00050 2.09346 R6 2.73512 -0.00032 0.00038 -0.00034 0.00005 2.73516 R7 2.80632 0.00021 -0.00054 0.00050 -0.00004 2.80627 R8 2.51824 0.00063 -0.00051 0.00116 0.00065 2.51889 R9 2.84721 -0.00006 0.00017 0.00023 0.00040 2.84760 R10 2.52386 0.00046 -0.00041 0.00085 0.00044 2.52430 R11 2.82293 -0.00005 0.00080 0.00056 0.00137 2.82430 R12 2.08751 -0.00006 0.00023 -0.00001 0.00022 2.08773 R13 3.55957 -0.00094 -0.00088 -0.00193 -0.00280 3.55677 R14 2.04773 0.00007 -0.00046 0.00009 -0.00037 2.04735 R15 2.04061 0.00001 -0.00006 -0.00002 -0.00007 2.04053 R16 2.04214 0.00005 -0.00002 0.00014 0.00012 2.04227 R17 2.04376 0.00006 -0.00002 0.00014 0.00012 2.04389 R18 2.04363 0.00003 -0.00004 0.00003 0.00000 2.04363 R19 3.20738 -0.00019 -0.00006 -0.00075 -0.00081 3.20657 R20 2.75276 -0.00038 0.00019 -0.00041 -0.00023 2.75254 A1 2.07820 0.00010 -0.00025 0.00053 0.00028 2.07848 A2 2.19451 0.00001 0.00017 -0.00011 0.00005 2.19456 A3 2.01006 -0.00012 0.00004 -0.00047 -0.00043 2.00963 A4 1.89575 0.00008 -0.00047 -0.00009 -0.00056 1.89518 A5 2.00571 -0.00001 0.00021 0.00005 0.00026 2.00596 A6 1.90065 -0.00004 0.00006 0.00024 0.00030 1.90095 A7 1.99764 -0.00004 0.00015 -0.00026 -0.00011 1.99753 A8 1.85129 -0.00009 0.00045 0.00003 0.00048 1.85177 A9 1.95568 -0.00011 -0.00005 -0.00071 -0.00077 1.95491 A10 2.13470 0.00011 -0.00024 0.00048 0.00024 2.13495 A11 2.19280 0.00000 0.00029 0.00023 0.00053 2.19333 A12 1.96500 0.00006 -0.00029 0.00018 -0.00012 1.96488 A13 2.17996 -0.00007 0.00031 -0.00018 0.00013 2.18009 A14 2.13822 0.00001 -0.00003 -0.00001 -0.00005 2.13817 A15 1.93699 0.00008 0.00007 0.00102 0.00108 1.93807 A16 1.98361 0.00003 -0.00113 -0.00017 -0.00131 1.98231 A17 1.80152 -0.00007 0.00087 -0.00042 0.00045 1.80197 A18 1.97846 0.00002 -0.00056 0.00005 -0.00052 1.97794 A19 1.82288 -0.00007 -0.00003 -0.00066 -0.00069 1.82219 A20 1.92499 -0.00001 0.00107 0.00008 0.00116 1.92614 A21 2.02605 0.00007 -0.00043 -0.00001 -0.00044 2.02561 A22 2.18675 -0.00009 0.00114 0.00001 0.00115 2.18790 A23 2.06984 0.00002 -0.00073 -0.00007 -0.00080 2.06904 A24 2.15810 0.00005 0.00012 0.00038 0.00049 2.15859 A25 2.15429 0.00003 -0.00014 0.00008 -0.00006 2.15423 A26 1.97077 -0.00008 0.00003 -0.00046 -0.00044 1.97033 A27 2.15692 0.00002 0.00000 0.00016 0.00015 2.15707 A28 2.15378 0.00004 0.00013 0.00026 0.00038 2.15415 A29 1.97249 -0.00006 -0.00010 -0.00042 -0.00053 1.97197 A30 1.68832 0.00024 -0.00061 0.00000 -0.00062 1.68770 A31 1.85836 0.00015 -0.00024 0.00111 0.00088 1.85924 A32 1.94754 -0.00006 0.00067 0.00036 0.00103 1.94857 A33 2.04173 -0.00007 0.00036 0.00035 0.00070 2.04243 A34 3.90635 -0.00005 0.00027 0.00028 0.00055 3.90691 A35 2.01144 0.00008 -0.00028 0.00029 0.00001 2.01146 D1 2.26044 0.00003 0.00134 0.00127 0.00261 2.26306 D2 -0.00254 0.00002 0.00138 0.00167 0.00305 0.00052 D3 -2.01398 -0.00005 0.00166 0.00138 0.00304 -2.01094 D4 -0.91023 -0.00002 -0.00034 -0.00047 -0.00080 -0.91103 D5 3.10997 -0.00002 -0.00030 -0.00007 -0.00036 3.10961 D6 1.09853 -0.00010 -0.00002 -0.00036 -0.00037 1.09815 D7 3.11118 -0.00005 -0.00258 -0.00261 -0.00518 3.10600 D8 0.00590 0.00001 -0.00193 -0.00043 -0.00236 0.00355 D9 0.00091 0.00000 -0.00076 -0.00075 -0.00151 -0.00060 D10 -3.10437 0.00006 -0.00011 0.00142 0.00132 -3.10305 D11 0.92856 0.00004 0.00215 0.00358 0.00573 0.93430 D12 -2.21109 0.00002 0.00170 0.00319 0.00489 -2.20620 D13 -3.08719 0.00006 0.00215 0.00335 0.00550 -3.08169 D14 0.05634 0.00004 0.00169 0.00296 0.00466 0.06100 D15 -1.11208 0.00009 0.00208 0.00333 0.00541 -1.10666 D16 2.03146 0.00007 0.00162 0.00295 0.00457 2.03603 D17 -0.93638 0.00010 0.00135 0.00236 0.00371 -0.93267 D18 1.10096 0.00012 0.00107 0.00239 0.00346 1.10442 D19 -0.08332 -0.00008 -0.00228 -0.00477 -0.00705 -0.09037 D20 3.05339 -0.00011 -0.00454 -0.00787 -0.01240 3.04098 D21 3.05625 -0.00005 -0.00181 -0.00437 -0.00617 3.05008 D22 -0.09022 -0.00009 -0.00406 -0.00746 -0.01153 -0.10175 D23 3.13767 -0.00001 -0.00004 -0.00196 -0.00200 3.13567 D24 -0.00510 0.00001 0.00008 0.00031 0.00038 -0.00472 D25 -0.00171 -0.00004 -0.00056 -0.00240 -0.00296 -0.00467 D26 3.13871 -0.00002 -0.00044 -0.00014 -0.00058 3.13813 D27 -0.80845 0.00009 0.00116 0.00367 0.00483 -0.80362 D28 -3.06276 -0.00004 0.00286 0.00286 0.00571 -3.05705 D29 1.13544 0.00000 0.00159 0.00312 0.00471 1.14014 D30 2.33789 0.00012 0.00335 0.00669 0.01004 2.34793 D31 0.08358 -0.00001 0.00505 0.00587 0.01092 0.09450 D32 -2.00141 0.00003 0.00378 0.00613 0.00991 -1.99150 D33 3.13214 0.00004 0.00083 0.00227 0.00310 3.13525 D34 -0.00149 0.00001 0.00170 0.00231 0.00402 0.00253 D35 -0.01479 0.00001 -0.00164 -0.00112 -0.00276 -0.01756 D36 3.13476 -0.00002 -0.00077 -0.00108 -0.00185 3.13291 D37 0.88850 -0.00006 0.00060 -0.00067 -0.00008 0.88843 D38 -2.28684 -0.00012 0.00003 -0.00269 -0.00266 -2.28950 D39 -3.13763 0.00007 -0.00139 0.00002 -0.00138 -3.13900 D40 -0.02979 0.00001 -0.00196 -0.00200 -0.00396 -0.03375 D41 -1.04167 0.00002 -0.00042 -0.00028 -0.00070 -1.04237 D42 2.06617 -0.00004 -0.00098 -0.00231 -0.00328 2.06288 D43 -1.02696 0.00006 0.00105 0.00153 0.00258 -1.02438 D44 -3.03256 0.00000 0.00062 0.00084 0.00147 -3.03109 D45 0.99980 0.00010 0.00146 0.00223 0.00369 1.00348 D46 -1.00580 0.00003 0.00103 0.00154 0.00258 -1.00323 D47 3.13125 0.00007 0.00135 0.00193 0.00327 3.13452 D48 1.12565 0.00001 0.00092 0.00125 0.00216 1.12781 D49 -0.05529 -0.00012 -0.00189 -0.00315 -0.00504 -0.06033 D50 1.87718 0.00015 -0.00225 -0.00182 -0.00407 1.87311 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.024976 0.001800 NO RMS Displacement 0.006288 0.001200 NO Predicted change in Energy=-6.778048D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.065311 0.228885 0.453606 2 1 0 -7.007384 0.439260 0.938774 3 6 0 -5.441125 1.283839 -0.423506 4 6 0 -3.982407 1.469150 -0.000579 5 6 0 -3.238727 0.183816 0.010850 6 6 0 -4.125949 -1.000526 -0.273539 7 6 0 -5.388307 -0.929028 0.523354 8 1 0 -5.702584 -1.806753 1.075272 9 6 0 -1.927254 0.061372 0.233157 10 1 0 -1.407292 -0.884952 0.242473 11 1 0 -1.275966 0.900858 0.430760 12 6 0 -3.477603 2.661995 0.314100 13 1 0 -2.451809 2.815704 0.620582 14 1 0 -4.052910 3.577401 0.290257 15 1 0 -6.018465 2.225901 -0.503820 16 1 0 -3.607590 -1.972186 -0.185708 17 16 0 -4.676508 -0.710253 -2.049814 18 8 0 -5.405252 0.799419 -1.786949 19 8 0 -5.663590 -1.738187 -2.350894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080346 0.000000 3 C 1.507269 2.241046 0.000000 4 C 2.466380 3.330697 1.530054 0.000000 5 C 2.861406 3.889611 2.499855 1.485017 0.000000 6 C 2.408592 3.441708 2.640171 2.488857 1.506886 7 C 1.343117 2.160139 2.407512 2.828837 2.474222 8 H 2.159134 2.601098 3.444772 3.853310 3.341548 9 C 4.147309 5.142803 3.777952 2.502024 1.335805 10 H 4.793991 5.796499 4.628065 3.497440 2.133088 11 H 4.836310 5.772375 4.269075 2.798899 2.131409 12 C 3.554675 4.217834 2.509740 1.332940 2.508066 13 H 4.447124 5.148009 3.517491 2.131145 2.813868 14 H 3.910114 4.358603 2.774351 2.129385 3.501055 15 H 2.215159 2.500225 1.107814 2.229676 3.487397 16 H 3.360629 4.317190 3.744342 3.466634 2.196141 17 S 3.012950 3.960559 2.684385 3.070983 2.667004 18 O 2.404428 3.182155 1.447387 2.379946 2.881819 19 O 3.449054 4.167611 3.591233 4.317101 3.892543 6 7 8 9 10 6 C 0.000000 7 C 1.494556 0.000000 8 H 2.225999 1.083413 0.000000 9 C 2.493718 3.611647 4.295598 0.000000 10 H 2.769606 3.991154 4.471331 1.079804 0.000000 11 H 3.497671 4.502044 5.228910 1.080722 1.800505 12 C 3.765598 4.073085 5.049715 3.028757 4.107572 13 H 4.262137 4.759778 5.669337 2.830477 3.863786 14 H 4.613091 4.705902 5.685664 4.109031 5.187887 15 H 3.747596 3.377242 4.342304 4.686825 5.612243 16 H 1.104778 2.182177 2.450803 2.671018 2.491330 17 S 1.882160 2.678753 3.467176 3.655921 3.996607 18 O 2.677093 2.885363 3.882376 4.089256 4.789503 19 O 2.687729 2.998637 3.427074 4.886301 5.056642 11 12 13 14 15 11 H 0.000000 12 C 2.821776 0.000000 13 H 2.255056 1.081578 0.000000 14 H 3.859410 1.081441 1.803558 0.000000 15 H 5.012033 2.704654 3.785919 2.514063 0.000000 16 H 3.751118 4.662868 4.990974 5.587733 4.851540 17 S 4.506952 4.289233 4.951028 4.924305 3.579378 18 O 4.688233 3.405793 4.310967 3.723008 2.014274 19 O 5.826955 5.589484 6.315309 6.150239 4.387665 16 17 18 19 16 H 0.000000 17 S 2.491978 0.000000 18 O 3.671152 1.696843 0.000000 19 O 2.994983 1.456580 2.612320 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174762 1.340112 1.358746 2 1 0 -0.285111 2.231152 1.959596 3 6 0 0.398605 1.459214 -0.030111 4 6 0 1.523466 0.433352 -0.182953 5 6 0 1.075580 -0.939412 0.163732 6 6 0 -0.332952 -0.970754 0.698299 7 6 0 -0.543321 0.099975 1.719563 8 1 0 -1.003863 -0.167670 2.662988 9 6 0 1.812588 -2.043832 0.017278 10 1 0 1.468554 -3.032681 0.281463 11 1 0 2.820888 -2.039484 -0.371661 12 6 0 2.748911 0.773514 -0.582083 13 1 0 3.560190 0.066721 -0.691988 14 1 0 3.035233 1.786755 -0.828818 15 1 0 0.671909 2.488328 -0.335856 16 1 0 -0.653486 -1.971011 1.040758 17 16 0 -1.366026 -0.421162 -0.775890 18 8 0 -0.617739 1.086526 -0.990879 19 8 0 -2.733084 -0.278594 -0.293754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6614432 0.9792214 0.8644794 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 351.1738495398 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002973 0.000341 0.000736 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340778682473E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-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 -0.000360099 -0.000199334 0.000166700 2 1 0.000215327 -0.000018134 0.000042795 3 6 0.000002028 -0.000054778 -0.000434455 4 6 -0.000087117 0.000204748 -0.000167946 5 6 -0.000274974 -0.000216696 -0.000336260 6 6 -0.000093759 -0.000030439 0.000172074 7 6 0.000506729 0.000153815 -0.000467456 8 1 -0.000166943 -0.000063762 0.000050732 9 6 0.000044565 0.000041261 0.000040658 10 1 0.000018218 0.000007686 -0.000014533 11 1 0.000027807 0.000001267 -0.000019635 12 6 0.000023288 -0.000013110 0.000275328 13 1 0.000018957 -0.000004227 -0.000031773 14 1 0.000002075 0.000001523 -0.000045973 15 1 -0.000053070 0.000129266 0.000011963 16 1 -0.000076290 0.000044812 -0.000110650 17 16 -0.000032206 -0.000268241 0.000660138 18 8 0.000156254 0.000029752 0.000201890 19 8 0.000129211 0.000254591 0.000006403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660138 RMS 0.000192257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570011 RMS 0.000105352 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 9 10 11 12 13 14 DE= -8.19D-06 DEPred=-6.78D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 5.0454D+00 1.0460D-01 Trust test= 1.21D+00 RLast= 3.49D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00466 0.01380 0.02029 0.02064 0.02073 Eigenvalues --- 0.02076 0.02096 0.02207 0.02773 0.03687 Eigenvalues --- 0.04021 0.04380 0.04631 0.06971 0.08139 Eigenvalues --- 0.08598 0.10227 0.11685 0.13363 0.14377 Eigenvalues --- 0.15282 0.15940 0.15995 0.16001 0.16008 Eigenvalues --- 0.16080 0.17211 0.18468 0.21023 0.25031 Eigenvalues --- 0.25148 0.28122 0.36510 0.36656 0.37179 Eigenvalues --- 0.37228 0.37230 0.37237 0.37268 0.37429 Eigenvalues --- 0.38193 0.38668 0.38993 0.42817 0.43591 Eigenvalues --- 0.44804 0.45773 0.49492 0.56421 0.68468 Eigenvalues --- 0.75530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.04966066D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46868 -0.40907 -0.17757 0.08542 0.03254 Iteration 1 RMS(Cart)= 0.00501839 RMS(Int)= 0.00000656 Iteration 2 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04156 -0.00017 -0.00001 -0.00027 -0.00028 2.04128 R2 2.84833 0.00019 0.00022 0.00015 0.00038 2.84870 R3 2.53812 0.00000 0.00015 -0.00026 -0.00010 2.53802 R4 2.89138 -0.00004 -0.00012 0.00001 -0.00011 2.89127 R5 2.09346 0.00014 0.00053 0.00001 0.00054 2.09401 R6 2.73516 -0.00030 -0.00022 -0.00026 -0.00048 2.73468 R7 2.80627 0.00012 0.00006 0.00011 0.00017 2.80644 R8 2.51889 0.00005 0.00011 -0.00026 -0.00015 2.51874 R9 2.84760 -0.00018 0.00004 -0.00022 -0.00018 2.84742 R10 2.52430 0.00009 0.00005 -0.00004 0.00001 2.52432 R11 2.82430 -0.00036 0.00034 -0.00026 0.00008 2.82438 R12 2.08773 -0.00008 -0.00002 -0.00002 -0.00004 2.08769 R13 3.55677 -0.00057 -0.00118 -0.00102 -0.00220 3.55457 R14 2.04735 0.00013 0.00003 0.00008 0.00010 2.04746 R15 2.04053 0.00000 -0.00006 0.00001 -0.00006 2.04048 R16 2.04227 0.00001 0.00005 0.00003 0.00008 2.04234 R17 2.04389 0.00001 0.00004 -0.00001 0.00004 2.04392 R18 2.04363 0.00000 -0.00003 -0.00001 -0.00004 2.04359 R19 3.20657 -0.00004 -0.00050 -0.00011 -0.00061 3.20596 R20 2.75254 -0.00027 -0.00036 0.00000 -0.00036 2.75218 A1 2.07848 0.00007 0.00035 0.00006 0.00041 2.07889 A2 2.19456 0.00000 -0.00007 0.00005 -0.00002 2.19455 A3 2.00963 -0.00007 -0.00034 -0.00006 -0.00040 2.00923 A4 1.89518 -0.00002 0.00000 -0.00100 -0.00101 1.89418 A5 2.00596 0.00002 -0.00007 0.00018 0.00011 2.00607 A6 1.90095 -0.00003 0.00003 0.00037 0.00040 1.90135 A7 1.99753 0.00001 -0.00021 0.00011 -0.00011 1.99743 A8 1.85177 -0.00007 0.00005 0.00027 0.00032 1.85208 A9 1.95491 -0.00007 -0.00040 -0.00029 -0.00070 1.95421 A10 2.13495 0.00014 0.00031 0.00032 0.00064 2.13558 A11 2.19333 -0.00007 0.00009 -0.00003 0.00006 2.19339 A12 1.96488 0.00009 0.00012 0.00013 0.00024 1.96512 A13 2.18009 -0.00012 -0.00016 -0.00016 -0.00032 2.17976 A14 2.13817 0.00002 0.00002 0.00004 0.00006 2.13823 A15 1.93807 0.00005 0.00068 0.00024 0.00093 1.93900 A16 1.98231 0.00008 -0.00021 0.00026 0.00006 1.98236 A17 1.80197 -0.00013 -0.00029 -0.00023 -0.00052 1.80145 A18 1.97794 0.00001 0.00019 -0.00009 0.00010 1.97804 A19 1.82219 -0.00005 -0.00047 -0.00014 -0.00062 1.82157 A20 1.92614 0.00000 0.00001 -0.00009 -0.00009 1.92606 A21 2.02561 0.00014 0.00006 0.00020 0.00025 2.02587 A22 2.18790 -0.00020 -0.00003 -0.00026 -0.00029 2.18760 A23 2.06904 0.00005 -0.00008 0.00008 0.00000 2.06903 A24 2.15859 0.00001 0.00024 0.00006 0.00031 2.15890 A25 2.15423 0.00002 0.00001 0.00001 0.00003 2.15426 A26 1.97033 -0.00002 -0.00027 -0.00007 -0.00033 1.97000 A27 2.15707 -0.00001 0.00006 -0.00005 0.00002 2.15709 A28 2.15415 -0.00001 0.00013 -0.00002 0.00012 2.15427 A29 1.97197 0.00001 -0.00021 0.00006 -0.00014 1.97183 A30 1.68770 0.00017 -0.00011 -0.00011 -0.00022 1.68748 A31 1.85924 0.00008 0.00082 0.00006 0.00087 1.86012 A32 1.94857 -0.00009 0.00012 0.00035 0.00048 1.94905 A33 2.04243 -0.00007 0.00029 0.00028 0.00056 2.04299 A34 3.90691 -0.00001 -0.00003 0.00055 0.00051 3.90742 A35 2.01146 0.00008 0.00028 0.00061 0.00089 2.01235 D1 2.26306 0.00000 0.00160 -0.00240 -0.00080 2.26225 D2 0.00052 -0.00002 0.00195 -0.00181 0.00014 0.00065 D3 -2.01094 -0.00010 0.00167 -0.00242 -0.00076 -2.01170 D4 -0.91103 0.00002 -0.00028 -0.00057 -0.00085 -0.91188 D5 3.10961 0.00000 0.00007 0.00002 0.00009 3.10970 D6 1.09815 -0.00008 -0.00021 -0.00059 -0.00080 1.09735 D7 3.10600 0.00005 -0.00239 0.00151 -0.00087 3.10513 D8 0.00355 0.00006 -0.00057 0.00099 0.00042 0.00397 D9 -0.00060 0.00002 -0.00037 -0.00046 -0.00083 -0.00144 D10 -3.10305 0.00003 0.00144 -0.00098 0.00046 -3.10259 D11 0.93430 -0.00004 0.00223 0.00286 0.00509 0.93938 D12 -2.20620 -0.00001 0.00116 0.00480 0.00595 -2.20025 D13 -3.08169 -0.00001 0.00196 0.00232 0.00428 -3.07742 D14 0.06100 0.00001 0.00089 0.00426 0.00514 0.06614 D15 -1.10666 0.00004 0.00217 0.00278 0.00495 -1.10171 D16 2.03603 0.00007 0.00110 0.00472 0.00582 2.04185 D17 -0.93267 0.00012 0.00129 0.00204 0.00332 -0.92935 D18 1.10442 0.00005 0.00132 0.00119 0.00251 1.10693 D19 -0.09037 -0.00009 -0.00301 -0.00376 -0.00677 -0.09714 D20 3.04098 -0.00005 -0.00556 -0.00329 -0.00885 3.03213 D21 3.05008 -0.00012 -0.00190 -0.00578 -0.00767 3.04241 D22 -0.10175 -0.00008 -0.00445 -0.00531 -0.00975 -0.11150 D23 3.13567 0.00001 0.00023 -0.00043 -0.00020 3.13547 D24 -0.00472 -0.00005 -0.00043 -0.00175 -0.00218 -0.00690 D25 -0.00467 0.00004 -0.00100 0.00179 0.00079 -0.00388 D26 3.13813 -0.00002 -0.00165 0.00046 -0.00119 3.13694 D27 -0.80362 0.00011 0.00245 0.00260 0.00505 -0.79857 D28 -3.05705 -0.00002 0.00175 0.00229 0.00405 -3.05300 D29 1.14014 0.00002 0.00204 0.00242 0.00445 1.14459 D30 2.34793 0.00007 0.00493 0.00215 0.00708 2.35501 D31 0.09450 -0.00006 0.00423 0.00184 0.00607 0.10058 D32 -1.99150 -0.00002 0.00451 0.00196 0.00648 -1.98502 D33 3.13525 -0.00001 0.00240 -0.00142 0.00098 3.13622 D34 0.00253 -0.00004 0.00135 -0.00014 0.00121 0.00374 D35 -0.01756 0.00004 -0.00040 -0.00091 -0.00130 -0.01886 D36 3.13291 0.00000 -0.00144 0.00037 -0.00107 3.13185 D37 0.88843 -0.00010 -0.00062 -0.00021 -0.00083 0.88760 D38 -2.28950 -0.00011 -0.00230 0.00027 -0.00204 -2.29154 D39 -3.13900 0.00007 -0.00014 0.00028 0.00014 -3.13886 D40 -0.03375 0.00005 -0.00182 0.00076 -0.00106 -0.03481 D41 -1.04237 0.00005 -0.00033 0.00003 -0.00030 -1.04267 D42 2.06288 0.00003 -0.00202 0.00050 -0.00151 2.06137 D43 -1.02438 0.00003 0.00087 0.00102 0.00190 -1.02247 D44 -3.03109 0.00004 0.00057 0.00067 0.00124 -3.02985 D45 1.00348 0.00002 0.00133 0.00114 0.00247 1.00596 D46 -1.00323 0.00003 0.00102 0.00079 0.00181 -1.00142 D47 3.13452 0.00001 0.00127 0.00090 0.00218 3.13670 D48 1.12781 0.00002 0.00096 0.00055 0.00152 1.12933 D49 -0.06033 -0.00005 -0.00181 -0.00206 -0.00388 -0.06421 D50 1.87311 0.00010 -0.00092 -0.00195 -0.00288 1.87023 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.020215 0.001800 NO RMS Displacement 0.005018 0.001200 NO Predicted change in Energy=-3.247957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.066404 0.230694 0.451295 2 1 0 -7.009286 0.441892 0.934200 3 6 0 -5.439921 1.283887 -0.426638 4 6 0 -3.982594 1.469244 0.000830 5 6 0 -3.238634 0.183955 0.010304 6 6 0 -4.126232 -1.000766 -0.270804 7 6 0 -5.389638 -0.927094 0.524305 8 1 0 -5.705513 -1.803891 1.076890 9 6 0 -1.926009 0.062427 0.226264 10 1 0 -1.405151 -0.883388 0.233546 11 1 0 -1.274275 0.902403 0.420510 12 6 0 -3.479242 2.661043 0.321396 13 1 0 -2.454349 2.814080 0.631280 14 1 0 -4.054318 3.576574 0.297781 15 1 0 -6.016753 2.226336 -0.509961 16 1 0 -3.608292 -1.972382 -0.180306 17 16 0 -4.675224 -0.714927 -2.047051 18 8 0 -5.400178 0.797010 -1.788829 19 8 0 -5.664019 -1.741381 -2.346637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080199 0.000000 3 C 1.507468 2.241371 0.000000 4 C 2.465600 3.329789 1.529996 0.000000 5 C 2.862331 3.890750 2.499287 1.485105 0.000000 6 C 2.408774 3.441701 2.640020 2.489050 1.506790 7 C 1.343062 2.159953 2.407334 2.827762 2.474964 8 H 2.158970 2.600717 3.444635 3.852242 3.342847 9 C 4.149918 5.146346 3.777012 2.501899 1.335811 10 H 4.797486 5.801174 4.627342 3.497463 2.133241 11 H 4.839074 5.776357 4.267997 2.798649 2.131465 12 C 3.552024 4.214425 2.510055 1.332859 2.508115 13 H 4.444459 5.144560 3.517716 2.131100 2.813943 14 H 3.907296 4.354664 2.775085 2.129358 3.501121 15 H 2.215641 2.500993 1.108101 2.229775 3.487111 16 H 3.360770 4.317129 3.744173 3.466656 2.196080 17 S 3.011862 3.959032 2.684354 3.073134 2.665425 18 O 2.404730 3.182802 1.447133 2.379983 2.878366 19 O 3.446653 4.164170 3.590106 4.318090 3.891604 6 7 8 9 10 6 C 0.000000 7 C 1.494598 0.000000 8 H 2.226077 1.083467 0.000000 9 C 2.493679 3.614514 4.300158 0.000000 10 H 2.769915 3.995321 4.477909 1.079774 0.000000 11 H 3.497660 4.504891 5.233615 1.080762 1.800314 12 C 3.765388 4.070076 5.046057 3.028925 4.107622 13 H 4.261690 4.756444 5.665183 2.831038 3.863972 14 H 4.613080 4.702916 5.681801 4.109020 5.187819 15 H 3.747727 3.377440 4.342545 4.686012 5.611600 16 H 1.104757 2.182269 2.450972 2.671297 2.492191 17 S 1.880996 2.677176 3.465017 3.651085 3.990348 18 O 2.675694 2.885002 3.882043 4.082899 4.782675 19 O 2.687449 2.996774 3.424349 4.883264 5.052866 11 12 13 14 15 11 H 0.000000 12 C 2.822148 0.000000 13 H 2.256437 1.081598 0.000000 14 H 3.859390 1.081419 1.803474 0.000000 15 H 5.010955 2.705381 3.786634 2.515301 0.000000 16 H 3.751400 4.662294 4.990038 5.587345 4.851658 17 S 4.502340 4.293843 4.955768 4.929578 3.579577 18 O 4.681385 3.408470 4.313167 3.727098 2.014607 19 O 5.823791 5.592226 6.318402 6.153433 4.386408 16 17 18 19 16 H 0.000000 17 S 2.490837 0.000000 18 O 3.669841 1.696523 0.000000 19 O 2.995390 1.456391 2.612315 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174197 1.348802 1.349820 2 1 0 -0.284660 2.243530 1.944875 3 6 0 0.400136 1.458356 -0.039640 4 6 0 1.525115 0.431354 -0.183089 5 6 0 1.073861 -0.939518 0.167077 6 6 0 -0.333896 -0.966186 0.703663 7 6 0 -0.543412 0.111146 1.718199 8 1 0 -1.005056 -0.150026 2.662961 9 6 0 1.807091 -2.046325 0.019623 10 1 0 1.460980 -3.034002 0.285354 11 1 0 2.814523 -2.045396 -0.371693 12 6 0 2.753053 0.768625 -0.576698 13 1 0 3.564123 0.060504 -0.679580 14 1 0 3.041556 1.780281 -0.827270 15 1 0 0.674323 2.485480 -0.352249 16 1 0 -0.655141 -1.964046 1.052323 17 16 0 -1.366948 -0.424895 -0.772127 18 8 0 -0.614931 1.078873 -0.998715 19 8 0 -2.733319 -0.275814 -0.290588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6630757 0.9795630 0.8642638 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 351.2009930265 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002379 0.000149 0.000655 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340829978652E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-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 -0.000292350 -0.000114519 0.000045282 2 1 0.000168647 0.000025411 0.000070494 3 6 -0.000124900 0.000110379 -0.000226128 4 6 -0.000072315 0.000072476 -0.000190190 5 6 -0.000162879 -0.000136371 -0.000280562 6 6 -0.000104217 -0.000126732 0.000399435 7 6 0.000495219 0.000028477 -0.000399030 8 1 -0.000128106 -0.000050103 0.000068082 9 6 0.000059559 0.000048010 0.000100109 10 1 0.000001923 -0.000012233 -0.000016531 11 1 0.000007100 0.000001832 -0.000029768 12 6 0.000088958 0.000070976 0.000139596 13 1 0.000000639 -0.000018592 0.000010681 14 1 -0.000026896 -0.000004344 0.000008933 15 1 0.000008878 -0.000012005 -0.000002606 16 1 -0.000047425 0.000015779 -0.000041404 17 16 0.000104230 -0.000155323 0.000194997 18 8 0.000019184 0.000127662 0.000139598 19 8 0.000004751 0.000129220 0.000009012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495219 RMS 0.000143929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336684 RMS 0.000069812 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -5.13D-06 DEPred=-3.25D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 5.0454D+00 8.1259D-02 Trust test= 1.58D+00 RLast= 2.71D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00332 0.01493 0.02034 0.02063 0.02074 Eigenvalues --- 0.02085 0.02141 0.02203 0.02752 0.03627 Eigenvalues --- 0.04108 0.04279 0.04734 0.06546 0.08057 Eigenvalues --- 0.08488 0.10232 0.11721 0.13349 0.13903 Eigenvalues --- 0.15240 0.15620 0.15999 0.16002 0.16005 Eigenvalues --- 0.16151 0.16822 0.18902 0.21061 0.24552 Eigenvalues --- 0.25031 0.28703 0.35334 0.36595 0.37192 Eigenvalues --- 0.37228 0.37230 0.37238 0.37266 0.37453 Eigenvalues --- 0.38003 0.38639 0.39008 0.42405 0.43225 Eigenvalues --- 0.44145 0.45609 0.49623 0.55208 0.67263 Eigenvalues --- 0.77948 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.22096112D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.16029 -1.29500 -0.10817 0.24473 -0.00185 Iteration 1 RMS(Cart)= 0.00607838 RMS(Int)= 0.00001002 Iteration 2 RMS(Cart)= 0.00001649 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04128 -0.00011 -0.00051 0.00003 -0.00048 2.04080 R2 2.84870 0.00012 0.00054 0.00007 0.00061 2.84931 R3 2.53802 0.00010 0.00003 0.00008 0.00011 2.53813 R4 2.89127 0.00000 0.00003 0.00000 0.00003 2.89130 R5 2.09401 -0.00001 0.00055 -0.00032 0.00023 2.09423 R6 2.73468 -0.00018 -0.00067 0.00011 -0.00056 2.73412 R7 2.80644 0.00012 0.00047 -0.00004 0.00043 2.80687 R8 2.51874 0.00010 0.00011 -0.00013 -0.00003 2.51871 R9 2.84742 -0.00009 -0.00030 0.00016 -0.00015 2.84727 R10 2.52432 0.00007 0.00026 -0.00029 -0.00003 2.52429 R11 2.82438 -0.00034 -0.00044 -0.00007 -0.00050 2.82388 R12 2.08769 -0.00004 -0.00016 0.00010 -0.00006 2.08763 R13 3.55457 -0.00016 -0.00170 -0.00025 -0.00195 3.55262 R14 2.04746 0.00011 0.00035 0.00006 0.00041 2.04787 R15 2.04048 0.00001 -0.00001 0.00000 -0.00001 2.04047 R16 2.04234 0.00000 0.00008 -0.00004 0.00004 2.04239 R17 2.04392 0.00000 0.00004 -0.00003 0.00001 2.04394 R18 2.04359 0.00001 -0.00001 0.00001 -0.00001 2.04358 R19 3.20596 0.00010 -0.00049 0.00070 0.00021 3.20617 R20 2.75218 -0.00010 -0.00037 0.00003 -0.00034 2.75184 A1 2.07889 0.00002 0.00049 -0.00023 0.00026 2.07915 A2 2.19455 0.00001 -0.00008 0.00010 0.00002 2.19457 A3 2.00923 -0.00003 -0.00037 0.00015 -0.00021 2.00901 A4 1.89418 -0.00005 -0.00092 -0.00043 -0.00135 1.89283 A5 2.00607 0.00002 0.00004 0.00023 0.00027 2.00635 A6 1.90135 0.00000 0.00043 0.00015 0.00058 1.90193 A7 1.99743 0.00004 -0.00012 0.00033 0.00021 1.99763 A8 1.85208 -0.00005 0.00011 -0.00020 -0.00009 1.85199 A9 1.95421 -0.00002 -0.00066 0.00008 -0.00059 1.95362 A10 2.13558 0.00009 0.00076 0.00005 0.00081 2.13640 A11 2.19339 -0.00007 -0.00010 -0.00014 -0.00024 2.19315 A12 1.96512 0.00007 0.00039 0.00015 0.00053 1.96565 A13 2.17976 -0.00008 -0.00048 -0.00014 -0.00061 2.17916 A14 2.13823 0.00002 0.00008 -0.00002 0.00007 2.13830 A15 1.93900 0.00003 0.00081 0.00021 0.00102 1.94002 A16 1.98236 0.00006 0.00072 -0.00020 0.00053 1.98289 A17 1.80145 -0.00013 -0.00096 -0.00054 -0.00150 1.79995 A18 1.97804 0.00000 0.00033 -0.00017 0.00016 1.97820 A19 1.82157 -0.00002 -0.00054 -0.00012 -0.00066 1.82092 A20 1.92606 0.00003 -0.00065 0.00082 0.00018 1.92624 A21 2.02587 0.00011 0.00050 0.00016 0.00066 2.02652 A22 2.18760 -0.00016 -0.00092 -0.00019 -0.00111 2.18650 A23 2.06903 0.00005 0.00040 0.00003 0.00043 2.06946 A24 2.15890 -0.00001 0.00021 -0.00007 0.00014 2.15904 A25 2.15426 0.00001 0.00010 -0.00005 0.00005 2.15430 A26 1.97000 0.00000 -0.00032 0.00015 -0.00017 1.96983 A27 2.15709 -0.00001 0.00001 -0.00006 -0.00005 2.15704 A28 2.15427 -0.00002 0.00003 -0.00008 -0.00005 2.15422 A29 1.97183 0.00003 -0.00004 0.00014 0.00010 1.97193 A30 1.68748 0.00010 0.00009 0.00003 0.00013 1.68760 A31 1.86012 0.00003 0.00087 0.00008 0.00095 1.86107 A32 1.94905 -0.00009 0.00017 -0.00042 -0.00025 1.94880 A33 2.04299 -0.00005 0.00036 0.00002 0.00038 2.04338 A34 3.90742 0.00002 0.00047 0.00038 0.00085 3.90827 A35 2.01235 0.00005 0.00108 0.00012 0.00120 2.01355 D1 2.26225 0.00000 -0.00219 -0.00074 -0.00293 2.25932 D2 0.00065 -0.00004 -0.00125 -0.00100 -0.00225 -0.00160 D3 -2.01170 -0.00009 -0.00233 -0.00112 -0.00345 -2.01515 D4 -0.91188 0.00004 -0.00071 0.00003 -0.00068 -0.91257 D5 3.10970 0.00000 0.00023 -0.00024 0.00000 3.10970 D6 1.09735 -0.00005 -0.00085 -0.00036 -0.00120 1.09615 D7 3.10513 0.00007 0.00115 0.00070 0.00185 3.10698 D8 0.00397 0.00005 0.00169 0.00080 0.00249 0.00646 D9 -0.00144 0.00002 -0.00046 -0.00012 -0.00057 -0.00201 D10 -3.10259 0.00001 0.00009 -0.00002 0.00006 -3.10253 D11 0.93938 -0.00006 0.00403 0.00105 0.00507 0.94445 D12 -2.20025 -0.00001 0.00571 0.00273 0.00844 -2.19180 D13 -3.07742 -0.00003 0.00319 0.00126 0.00444 -3.07298 D14 0.06614 0.00001 0.00487 0.00294 0.00781 0.07395 D15 -1.10171 0.00000 0.00393 0.00118 0.00511 -1.09660 D16 2.04185 0.00004 0.00561 0.00287 0.00848 2.05033 D17 -0.92935 0.00009 0.00274 0.00104 0.00377 -0.92558 D18 1.10693 0.00001 0.00193 0.00051 0.00244 1.10937 D19 -0.09714 -0.00007 -0.00566 -0.00185 -0.00751 -0.10466 D20 3.03213 -0.00001 -0.00598 -0.00210 -0.00809 3.02404 D21 3.04241 -0.00012 -0.00741 -0.00360 -0.01102 3.03139 D22 -0.11150 -0.00006 -0.00774 -0.00386 -0.01159 -0.12309 D23 3.13547 -0.00004 -0.00075 -0.00228 -0.00303 3.13244 D24 -0.00690 -0.00001 -0.00205 0.00056 -0.00149 -0.00839 D25 -0.00388 0.00002 0.00118 -0.00036 0.00082 -0.00306 D26 3.13694 0.00004 -0.00013 0.00248 0.00236 3.13929 D27 -0.79857 0.00008 0.00444 0.00165 0.00608 -0.79248 D28 -3.05300 0.00001 0.00265 0.00187 0.00452 -3.04848 D29 1.14459 0.00001 0.00366 0.00132 0.00498 1.14958 D30 2.35501 0.00003 0.00475 0.00189 0.00665 2.36166 D31 0.10058 -0.00004 0.00296 0.00212 0.00508 0.10566 D32 -1.98502 -0.00004 0.00398 0.00157 0.00555 -1.97947 D33 3.13622 -0.00002 -0.00046 0.00183 0.00137 3.13759 D34 0.00374 -0.00006 0.00035 -0.00224 -0.00189 0.00185 D35 -0.01886 0.00004 -0.00081 0.00155 0.00074 -0.01811 D36 3.13185 0.00000 -0.00001 -0.00251 -0.00252 3.12933 D37 0.88760 -0.00008 -0.00106 -0.00060 -0.00166 0.88594 D38 -2.29154 -0.00008 -0.00159 -0.00069 -0.00228 -2.29382 D39 -3.13886 0.00003 0.00093 -0.00083 0.00010 -3.13876 D40 -0.03481 0.00004 0.00040 -0.00092 -0.00052 -0.03534 D41 -1.04267 0.00006 -0.00002 0.00000 -0.00002 -1.04269 D42 2.06137 0.00006 -0.00055 -0.00009 -0.00065 2.06073 D43 -1.02247 0.00000 0.00137 0.00043 0.00180 -1.02068 D44 -3.02985 0.00006 0.00092 0.00085 0.00177 -3.02808 D45 1.00596 -0.00002 0.00167 0.00040 0.00207 1.00803 D46 -1.00142 0.00003 0.00122 0.00082 0.00204 -0.99938 D47 3.13670 -0.00002 0.00140 0.00056 0.00196 3.13866 D48 1.12933 0.00004 0.00095 0.00098 0.00193 1.13126 D49 -0.06421 0.00000 -0.00292 -0.00090 -0.00382 -0.06803 D50 1.87023 0.00005 -0.00187 -0.00092 -0.00278 1.86745 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.025939 0.001800 NO RMS Displacement 0.006078 0.001200 NO Predicted change in Energy=-2.509118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.067313 0.232975 0.448305 2 1 0 -7.009784 0.446038 0.930631 3 6 0 -5.438805 1.284142 -0.431161 4 6 0 -3.982744 1.469440 0.000681 5 6 0 -3.238505 0.184039 0.008627 6 6 0 -4.126396 -1.001498 -0.267656 7 6 0 -5.390740 -0.924745 0.525167 8 1 0 -5.708750 -1.799868 1.079604 9 6 0 -1.924885 0.063733 0.219044 10 1 0 -1.403015 -0.881532 0.224259 11 1 0 -1.272558 0.904584 0.407556 12 6 0 -3.481140 2.659732 0.329420 13 1 0 -2.457771 2.811355 0.645006 14 1 0 -4.056652 3.575055 0.308725 15 1 0 -6.015101 2.226741 -0.518004 16 1 0 -3.609143 -1.973121 -0.173737 17 16 0 -4.673378 -0.720558 -2.044213 18 8 0 -5.394808 0.794167 -1.791795 19 8 0 -5.664545 -1.744964 -2.342084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079947 0.000000 3 C 1.507791 2.241623 0.000000 4 C 2.464679 3.327932 1.530012 0.000000 5 C 2.863192 3.891180 2.498991 1.485332 0.000000 6 C 2.409084 3.441682 2.640700 2.489614 1.506712 7 C 1.343122 2.159803 2.407500 2.826599 2.475546 8 H 2.158601 2.599803 3.444764 3.851175 3.344396 9 C 4.152219 5.148661 3.776215 2.501695 1.335795 10 H 4.800833 5.804934 4.626804 3.497435 2.133298 11 H 4.841735 5.779242 4.266746 2.798163 2.131497 12 C 3.548461 4.208708 2.510614 1.332843 2.508154 13 H 4.440217 5.137814 3.518107 2.131064 2.813772 14 H 3.902786 4.347241 2.775979 2.129311 3.501201 15 H 2.216208 2.501768 1.108220 2.230025 3.487041 16 H 3.361012 4.316980 3.744822 3.467164 2.196353 17 S 3.010802 3.958464 2.684517 3.074843 2.662951 18 O 2.405254 3.184485 1.446836 2.379682 2.874616 19 O 3.443942 4.161829 3.588601 4.318494 3.890059 6 7 8 9 10 6 C 0.000000 7 C 1.494331 0.000000 8 H 2.226286 1.083684 0.000000 9 C 2.493641 3.617037 4.304789 0.000000 10 H 2.770049 3.999295 4.484898 1.079769 0.000000 11 H 3.497635 4.507738 5.238846 1.080785 1.800230 12 C 3.765297 4.066124 5.041136 3.028749 4.107336 13 H 4.260881 4.751327 5.658720 2.831048 3.863541 14 H 4.613232 4.698386 5.675692 4.108753 5.187493 15 H 3.748520 3.377854 4.342785 4.685265 5.611029 16 H 1.104728 2.182120 2.451374 2.672036 2.493384 17 S 1.879966 2.675446 3.463399 3.645773 3.983359 18 O 2.675123 2.884959 3.882333 4.076441 4.775651 19 O 2.687358 2.994804 3.422414 4.880145 5.048986 11 12 13 14 15 11 H 0.000000 12 C 2.822142 0.000000 13 H 2.257628 1.081605 0.000000 14 H 3.859062 1.081414 1.803536 0.000000 15 H 5.009638 2.706763 3.788003 2.517331 0.000000 16 H 3.752162 4.661854 4.988708 5.587064 4.852421 17 S 4.496425 4.299061 4.961373 4.936492 3.579958 18 O 4.673572 3.412038 4.316622 3.733119 2.014838 19 O 5.819808 5.595134 6.321878 6.157491 4.384585 16 17 18 19 16 H 0.000000 17 S 2.490018 0.000000 18 O 3.669413 1.696634 0.000000 19 O 2.996408 1.456209 2.612042 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172833 1.357901 1.340138 2 1 0 -0.280860 2.256077 1.929964 3 6 0 0.401686 1.457683 -0.050332 4 6 0 1.526364 0.429082 -0.184548 5 6 0 1.071480 -0.939805 0.169625 6 6 0 -0.334905 -0.961601 0.709797 7 6 0 -0.542753 0.122847 1.716672 8 1 0 -1.004665 -0.130727 2.663618 9 6 0 1.801131 -2.048904 0.021778 10 1 0 1.452740 -3.035358 0.289048 11 1 0 2.806757 -2.051713 -0.374207 12 6 0 2.757585 0.763165 -0.570494 13 1 0 3.568594 0.053653 -0.663907 14 1 0 3.049382 1.773555 -0.822338 15 1 0 0.676633 2.482494 -0.370207 16 1 0 -0.656918 -1.956706 1.065461 17 16 0 -1.368153 -0.429025 -0.767712 18 8 0 -0.612369 1.070986 -1.007145 19 8 0 -2.733599 -0.272122 -0.286586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647885 0.9799833 0.8640282 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 351.2266779658 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002503 0.000054 0.000755 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340867428084E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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 -0.000021805 -0.000012904 -0.000032355 2 1 0.000037899 0.000036331 0.000046190 3 6 -0.000102976 0.000101571 -0.000075423 4 6 -0.000049888 -0.000063681 -0.000051301 5 6 -0.000088147 0.000006185 -0.000098614 6 6 -0.000093294 -0.000118581 0.000438806 7 6 0.000236293 -0.000006152 -0.000169180 8 1 -0.000040907 -0.000010159 0.000029682 9 6 0.000139495 0.000038748 -0.000105060 10 1 -0.000016903 -0.000025274 0.000059749 11 1 -0.000017687 -0.000004587 0.000045664 12 6 0.000023984 0.000043930 0.000170593 13 1 0.000005753 -0.000007415 -0.000038777 14 1 -0.000008653 0.000001273 -0.000036175 15 1 0.000044899 -0.000096728 -0.000008708 16 1 0.000001738 0.000011358 0.000019567 17 16 0.000135380 0.000023413 -0.000263285 18 8 -0.000086132 0.000087574 0.000067782 19 8 -0.000099047 -0.000004902 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438806 RMS 0.000099608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247716 RMS 0.000045059 Search for a local minimum. Step number 16 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 9 10 11 12 13 14 15 16 DE= -3.74D-06 DEPred=-2.51D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 5.0454D+00 9.4698D-02 Trust test= 1.49D+00 RLast= 3.16D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00273 0.01324 0.02023 0.02045 0.02063 Eigenvalues --- 0.02075 0.02093 0.02494 0.02739 0.03574 Eigenvalues --- 0.04072 0.04345 0.04781 0.06099 0.07885 Eigenvalues --- 0.08373 0.10259 0.11631 0.12654 0.13479 Eigenvalues --- 0.15299 0.15559 0.15999 0.16002 0.16008 Eigenvalues --- 0.16199 0.16679 0.18947 0.21020 0.24465 Eigenvalues --- 0.25029 0.29222 0.34897 0.36653 0.37204 Eigenvalues --- 0.37230 0.37230 0.37238 0.37272 0.37454 Eigenvalues --- 0.37648 0.38595 0.39146 0.41376 0.43015 Eigenvalues --- 0.43790 0.45647 0.49341 0.57062 0.70867 Eigenvalues --- 0.79917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.39337649D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84203 0.81399 -0.89272 0.08438 0.15232 Iteration 1 RMS(Cart)= 0.00128609 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04080 -0.00001 -0.00027 0.00014 -0.00013 2.04067 R2 2.84931 -0.00003 0.00020 -0.00006 0.00014 2.84945 R3 2.53813 0.00004 -0.00001 0.00007 0.00006 2.53819 R4 2.89130 0.00000 0.00004 -0.00001 0.00003 2.89134 R5 2.09423 -0.00010 0.00019 -0.00035 -0.00016 2.09407 R6 2.73412 -0.00005 -0.00031 0.00007 -0.00023 2.73389 R7 2.80687 0.00002 0.00022 -0.00007 0.00015 2.80702 R8 2.51871 0.00007 -0.00002 0.00009 0.00007 2.51878 R9 2.84727 0.00000 -0.00021 0.00019 -0.00003 2.84724 R10 2.52429 0.00010 0.00010 0.00003 0.00013 2.52441 R11 2.82388 -0.00019 -0.00041 -0.00003 -0.00044 2.82344 R12 2.08763 -0.00001 -0.00012 0.00008 -0.00004 2.08759 R13 3.55262 0.00025 -0.00017 0.00009 -0.00008 3.55254 R14 2.04787 0.00004 0.00021 -0.00002 0.00019 2.04806 R15 2.04047 0.00001 0.00001 0.00002 0.00003 2.04050 R16 2.04239 -0.00001 0.00002 -0.00003 0.00000 2.04238 R17 2.04394 -0.00001 0.00000 -0.00002 -0.00001 2.04393 R18 2.04358 0.00001 0.00000 0.00002 0.00001 2.04359 R19 3.20617 0.00009 -0.00017 0.00048 0.00031 3.20648 R20 2.75184 0.00007 -0.00012 0.00006 -0.00006 2.75178 A1 2.07915 -0.00002 0.00020 -0.00023 -0.00003 2.07912 A2 2.19457 0.00001 -0.00006 0.00014 0.00007 2.19465 A3 2.00901 0.00002 -0.00010 0.00010 0.00000 2.00901 A4 1.89283 -0.00007 -0.00020 -0.00045 -0.00065 1.89218 A5 2.00635 0.00001 -0.00006 0.00016 0.00010 2.00644 A6 1.90193 0.00003 0.00010 0.00021 0.00031 1.90224 A7 1.99763 0.00004 -0.00009 0.00029 0.00020 1.99783 A8 1.85199 0.00002 -0.00001 0.00009 0.00007 1.85207 A9 1.95362 0.00003 -0.00015 0.00009 -0.00006 1.95356 A10 2.13640 0.00001 0.00027 -0.00005 0.00022 2.13661 A11 2.19315 -0.00003 -0.00011 -0.00005 -0.00016 2.19299 A12 1.96565 0.00000 0.00016 -0.00002 0.00014 1.96579 A13 2.17916 -0.00001 -0.00020 0.00001 -0.00018 2.17897 A14 2.13830 0.00001 0.00004 0.00001 0.00005 2.13835 A15 1.94002 0.00000 0.00012 0.00010 0.00021 1.94024 A16 1.98289 0.00001 0.00057 -0.00032 0.00025 1.98314 A17 1.79995 -0.00005 -0.00040 -0.00031 -0.00071 1.79924 A18 1.97820 0.00000 0.00026 -0.00017 0.00009 1.97829 A19 1.82092 0.00001 -0.00008 0.00004 -0.00005 1.82087 A20 1.92624 0.00003 -0.00061 0.00070 0.00010 1.92633 A21 2.02652 0.00004 0.00026 0.00004 0.00030 2.02682 A22 2.18650 -0.00006 -0.00056 0.00002 -0.00054 2.18595 A23 2.06946 0.00002 0.00031 -0.00006 0.00025 2.06971 A24 2.15904 -0.00002 0.00001 -0.00007 -0.00006 2.15898 A25 2.15430 0.00000 0.00006 -0.00005 0.00002 2.15432 A26 1.96983 0.00002 -0.00008 0.00011 0.00002 1.96986 A27 2.15704 0.00000 -0.00001 -0.00002 -0.00003 2.15701 A28 2.15422 -0.00002 -0.00004 -0.00005 -0.00009 2.15413 A29 1.97193 0.00002 0.00005 0.00007 0.00012 1.97205 A30 1.68760 -0.00003 0.00015 -0.00005 0.00011 1.68771 A31 1.86107 0.00000 0.00020 0.00003 0.00023 1.86130 A32 1.94880 -0.00006 -0.00005 -0.00041 -0.00046 1.94834 A33 2.04338 0.00001 0.00002 -0.00001 0.00002 2.04339 A34 3.90827 0.00004 0.00004 0.00037 0.00041 3.90868 A35 2.01355 0.00000 0.00042 -0.00011 0.00032 2.01387 D1 2.25932 -0.00002 -0.00126 -0.00040 -0.00166 2.25766 D2 -0.00160 -0.00002 -0.00091 -0.00053 -0.00144 -0.00304 D3 -2.01515 -0.00002 -0.00133 -0.00043 -0.00176 -2.01691 D4 -0.91257 0.00000 -0.00016 -0.00018 -0.00033 -0.91290 D5 3.10970 0.00000 0.00020 -0.00031 -0.00011 3.10958 D6 1.09615 0.00000 -0.00023 -0.00020 -0.00043 1.09572 D7 3.10698 0.00004 0.00129 0.00020 0.00148 3.10846 D8 0.00646 0.00003 0.00100 0.00036 0.00136 0.00781 D9 -0.00201 0.00002 0.00010 -0.00004 0.00006 -0.00195 D10 -3.10253 0.00001 -0.00019 0.00012 -0.00007 -3.10260 D11 0.94445 -0.00001 0.00048 0.00099 0.00147 0.94593 D12 -2.19180 0.00001 0.00107 0.00168 0.00276 -2.18905 D13 -3.07298 -0.00002 0.00015 0.00105 0.00120 -3.07178 D14 0.07395 -0.00001 0.00074 0.00175 0.00248 0.07644 D15 -1.09660 -0.00002 0.00047 0.00092 0.00139 -1.09521 D16 2.05033 0.00000 0.00106 0.00161 0.00267 2.05300 D17 -0.92558 0.00003 0.00031 0.00055 0.00087 -0.92471 D18 1.10937 -0.00003 0.00012 0.00018 0.00030 1.10967 D19 -0.10466 -0.00004 -0.00080 -0.00141 -0.00221 -0.10686 D20 3.02404 0.00000 0.00006 -0.00141 -0.00136 3.02269 D21 3.03139 -0.00006 -0.00141 -0.00213 -0.00354 3.02785 D22 -0.12309 -0.00002 -0.00056 -0.00213 -0.00269 -0.12578 D23 3.13244 0.00002 0.00034 0.00003 0.00037 3.13281 D24 -0.00839 -0.00004 -0.00097 -0.00083 -0.00179 -0.01018 D25 -0.00306 0.00004 0.00101 0.00082 0.00184 -0.00122 D26 3.13929 -0.00002 -0.00029 -0.00003 -0.00033 3.13897 D27 -0.79248 0.00003 0.00072 0.00107 0.00179 -0.79069 D28 -3.04848 0.00002 -0.00022 0.00148 0.00126 -3.04722 D29 1.14958 0.00001 0.00047 0.00099 0.00146 1.15104 D30 2.36166 -0.00001 -0.00011 0.00107 0.00096 2.36262 D31 0.10566 -0.00001 -0.00105 0.00149 0.00043 0.10609 D32 -1.97947 -0.00003 -0.00036 0.00100 0.00063 -1.97883 D33 3.13759 -0.00007 -0.00104 -0.00102 -0.00205 3.13554 D34 0.00185 0.00002 -0.00020 0.00054 0.00035 0.00220 D35 -0.01811 -0.00003 -0.00010 -0.00102 -0.00112 -0.01923 D36 3.12933 0.00006 0.00074 0.00054 0.00128 3.13061 D37 0.88594 -0.00002 -0.00033 -0.00027 -0.00060 0.88534 D38 -2.29382 -0.00001 -0.00009 -0.00042 -0.00051 -2.29433 D39 -3.13876 -0.00001 0.00077 -0.00076 0.00001 -3.13874 D40 -0.03534 0.00000 0.00102 -0.00091 0.00011 -0.03523 D41 -1.04269 0.00003 0.00012 0.00003 0.00015 -1.04255 D42 2.06073 0.00005 0.00037 -0.00012 0.00024 2.06097 D43 -1.02068 -0.00002 0.00004 0.00017 0.00021 -1.02047 D44 -3.02808 0.00005 -0.00002 0.00062 0.00060 -3.02748 D45 1.00803 -0.00004 -0.00002 0.00016 0.00014 1.00817 D46 -0.99938 0.00003 -0.00008 0.00062 0.00054 -0.99884 D47 3.13866 -0.00002 -0.00009 0.00036 0.00028 3.13894 D48 1.13126 0.00005 -0.00015 0.00082 0.00067 1.13193 D49 -0.06803 0.00003 -0.00018 -0.00046 -0.00064 -0.06867 D50 1.86745 0.00000 0.00010 -0.00056 -0.00046 1.86700 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.004953 0.001800 NO RMS Displacement 0.001286 0.001200 NO Predicted change in Energy=-7.868445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.067232 0.233494 0.447670 2 1 0 -7.009034 0.447323 0.930808 3 6 0 -5.438702 1.284184 -0.432477 4 6 0 -3.982885 1.469418 0.000277 5 6 0 -3.238429 0.184047 0.007507 6 6 0 -4.126375 -1.001794 -0.267208 7 6 0 -5.390629 -0.924198 0.525238 8 1 0 -5.709116 -1.798763 1.080477 9 6 0 -1.924567 0.064119 0.217064 10 1 0 -1.402744 -0.881183 0.223608 11 1 0 -1.272420 0.905106 0.405579 12 6 0 -3.481804 2.659226 0.331707 13 1 0 -2.458502 2.810567 0.647627 14 1 0 -4.057280 3.574583 0.311190 15 1 0 -6.014944 2.226650 -0.520043 16 1 0 -3.609291 -1.973415 -0.172571 17 16 0 -4.673057 -0.721767 -2.043955 18 8 0 -5.393975 0.793580 -1.792729 19 8 0 -5.665042 -1.745461 -2.341395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079877 0.000000 3 C 1.507866 2.241612 0.000000 4 C 2.464177 3.326882 1.530029 0.000000 5 C 2.863270 3.890920 2.499018 1.485411 0.000000 6 C 2.409131 3.441642 2.641062 2.489784 1.506696 7 C 1.343153 2.159813 2.407589 2.826079 2.475524 8 H 2.158417 2.599440 3.444811 3.850677 3.344712 9 C 4.152534 5.148599 3.776189 2.501706 1.335863 10 H 4.801058 5.804786 4.626901 3.497474 2.133343 11 H 4.841802 5.778768 4.266608 2.798095 2.131567 12 C 3.547120 4.206280 2.510810 1.332881 2.508156 13 H 4.438943 5.135412 3.518247 2.131076 2.813654 14 H 3.901462 4.344714 2.776202 2.129302 3.501211 15 H 2.216274 2.501837 1.108135 2.230112 3.487058 16 H 3.361044 4.316904 3.745163 3.467354 2.196499 17 S 3.010722 3.958885 2.684570 3.075144 2.662170 18 O 2.405485 3.185272 1.446712 2.379664 2.873806 19 O 3.443386 4.161962 3.588028 4.318394 3.889575 6 7 8 9 10 6 C 0.000000 7 C 1.494098 0.000000 8 H 2.226316 1.083784 0.000000 9 C 2.493722 3.617364 4.305650 0.000000 10 H 2.770129 3.999507 4.485646 1.079786 0.000000 11 H 3.497709 4.507806 5.239338 1.080783 1.800257 12 C 3.765267 4.064726 5.039369 3.028648 4.107148 13 H 4.260612 4.749823 5.656835 2.830803 3.863086 14 H 4.613301 4.697092 5.673907 4.108611 5.187300 15 H 3.748795 3.377903 4.342712 4.685195 5.611063 16 H 1.104708 2.181962 2.451509 2.672387 2.493748 17 S 1.879922 2.675190 3.463440 3.644725 3.982738 18 O 2.675330 2.885090 3.882637 4.075312 4.774973 19 O 2.687525 2.994556 3.422572 4.879697 5.049099 11 12 13 14 15 11 H 0.000000 12 C 2.822015 0.000000 13 H 2.257467 1.081599 0.000000 14 H 3.858816 1.081422 1.803608 0.000000 15 H 5.009470 2.707286 3.788495 2.518000 0.000000 16 H 3.752480 4.661749 4.988338 5.587039 4.852674 17 S 4.495694 4.300461 4.962484 4.938068 3.579963 18 O 4.672495 3.413248 4.317473 3.734596 2.014701 19 O 5.819493 5.595826 6.322463 6.158245 4.383768 16 17 18 19 16 H 0.000000 17 S 2.490039 0.000000 18 O 3.669641 1.696796 0.000000 19 O 2.996977 1.456178 2.611751 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172077 1.359467 1.338289 2 1 0 -0.278488 2.258114 1.927565 3 6 0 0.401783 1.457612 -0.052650 4 6 0 1.526403 0.428704 -0.185198 5 6 0 1.070810 -0.939927 0.169387 6 6 0 -0.334982 -0.960877 0.711092 7 6 0 -0.542016 0.124865 1.716393 8 1 0 -1.003458 -0.127045 2.664127 9 6 0 1.800001 -2.049396 0.021438 10 1 0 1.451918 -3.035446 0.290660 11 1 0 2.805614 -2.052645 -0.374572 12 6 0 2.758538 0.762286 -0.568784 13 1 0 3.569248 0.052314 -0.661224 14 1 0 3.050817 1.772373 -0.821311 15 1 0 0.676642 2.481918 -0.373918 16 1 0 -0.657047 -1.955420 1.068214 17 16 0 -1.368625 -0.429914 -0.766666 18 8 0 -0.612260 1.069562 -1.008742 19 8 0 -2.733742 -0.271053 -0.285343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651620 0.9800617 0.8639542 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 351.2306958734 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000443 -0.000073 0.000146 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340875475996E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 0.000053630 0.000016734 -0.000027806 2 1 -0.000012935 0.000019396 0.000019329 3 6 -0.000051677 0.000050813 -0.000021861 4 6 -0.000003726 -0.000051845 -0.000002588 5 6 0.000009024 0.000044185 0.000012171 6 6 -0.000039563 -0.000082716 0.000305695 7 6 0.000073737 -0.000010347 -0.000048373 8 1 -0.000006209 0.000003658 0.000005704 9 6 0.000029044 0.000009948 0.000030192 10 1 -0.000009199 -0.000009586 -0.000011288 11 1 -0.000012001 -0.000000125 -0.000016572 12 6 0.000025048 0.000019937 -0.000018449 13 1 -0.000011664 -0.000010895 0.000011137 14 1 -0.000014024 -0.000008944 0.000015307 15 1 0.000031417 -0.000064511 -0.000004882 16 1 0.000019418 0.000013494 0.000025282 17 16 0.000100690 0.000063637 -0.000314512 18 8 -0.000077172 0.000033483 0.000046883 19 8 -0.000103838 -0.000036317 -0.000005367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314512 RMS 0.000068953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287054 RMS 0.000035834 Search for a local minimum. Step number 17 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 9 10 11 12 13 14 15 16 17 DE= -8.05D-07 DEPred=-7.87D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.69D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00250 0.01191 0.01935 0.02048 0.02064 Eigenvalues --- 0.02075 0.02095 0.02696 0.03464 0.03766 Eigenvalues --- 0.04041 0.04385 0.04675 0.06122 0.07797 Eigenvalues --- 0.08491 0.10160 0.11416 0.12170 0.13435 Eigenvalues --- 0.15331 0.15577 0.15998 0.16002 0.16008 Eigenvalues --- 0.16172 0.16615 0.18620 0.20899 0.24649 Eigenvalues --- 0.25031 0.28688 0.35117 0.36719 0.37044 Eigenvalues --- 0.37226 0.37230 0.37238 0.37244 0.37276 Eigenvalues --- 0.37555 0.38547 0.39055 0.41098 0.42950 Eigenvalues --- 0.43772 0.45704 0.49138 0.58175 0.72377 Eigenvalues --- 0.78014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.06720061D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17473 0.01400 -0.47194 0.28270 0.00050 Iteration 1 RMS(Cart)= 0.00052175 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04067 0.00002 -0.00003 0.00006 0.00002 2.04069 R2 2.84945 -0.00004 0.00003 -0.00006 -0.00003 2.84943 R3 2.53819 0.00001 0.00006 -0.00010 -0.00003 2.53816 R4 2.89134 0.00000 0.00004 -0.00005 -0.00001 2.89133 R5 2.09407 -0.00007 -0.00014 -0.00009 -0.00022 2.09385 R6 2.73389 -0.00001 -0.00001 -0.00012 -0.00014 2.73375 R7 2.80702 -0.00002 0.00006 -0.00008 -0.00002 2.80700 R8 2.51878 0.00000 0.00005 -0.00004 0.00001 2.51879 R9 2.84724 0.00002 0.00002 0.00001 0.00002 2.84727 R10 2.52441 0.00001 0.00001 0.00003 0.00004 2.52446 R11 2.82344 -0.00008 -0.00020 -0.00015 -0.00035 2.82309 R12 2.08759 0.00000 -0.00001 -0.00003 -0.00004 2.08756 R13 3.55254 0.00029 0.00024 0.00028 0.00052 3.55306 R14 2.04806 0.00000 0.00008 -0.00002 0.00007 2.04812 R15 2.04050 0.00000 0.00002 0.00001 0.00003 2.04052 R16 2.04238 -0.00001 -0.00001 -0.00001 -0.00003 2.04236 R17 2.04393 -0.00001 -0.00001 -0.00001 -0.00003 2.04390 R18 2.04359 0.00000 0.00001 0.00000 0.00001 2.04360 R19 3.20648 0.00005 0.00027 0.00001 0.00028 3.20675 R20 2.75178 0.00010 0.00003 0.00001 0.00004 2.75181 A1 2.07912 -0.00002 -0.00008 -0.00004 -0.00011 2.07900 A2 2.19465 0.00000 0.00002 0.00005 0.00007 2.19472 A3 2.00901 0.00002 0.00007 -0.00002 0.00006 2.00907 A4 1.89218 -0.00004 -0.00008 -0.00029 -0.00037 1.89181 A5 2.00644 0.00000 0.00004 0.00000 0.00004 2.00648 A6 1.90224 0.00002 0.00005 0.00014 0.00019 1.90243 A7 1.99783 0.00002 0.00010 0.00005 0.00015 1.99798 A8 1.85207 0.00003 -0.00009 0.00024 0.00015 1.85222 A9 1.95356 0.00003 0.00008 0.00000 0.00008 1.95364 A10 2.13661 -0.00002 0.00001 -0.00001 0.00000 2.13661 A11 2.19299 -0.00001 -0.00009 0.00001 -0.00009 2.19291 A12 1.96579 -0.00001 0.00006 -0.00005 0.00001 1.96581 A13 2.17897 0.00001 -0.00005 0.00004 -0.00002 2.17895 A14 2.13835 0.00000 0.00000 0.00001 0.00001 2.13836 A15 1.94024 -0.00001 -0.00003 0.00002 -0.00001 1.94022 A16 1.98314 0.00000 0.00013 -0.00012 0.00001 1.98315 A17 1.79924 -0.00001 -0.00026 -0.00010 -0.00036 1.79889 A18 1.97829 0.00000 0.00002 0.00010 0.00011 1.97840 A19 1.82087 0.00001 0.00004 0.00007 0.00011 1.82098 A20 1.92633 0.00002 0.00007 0.00003 0.00011 1.92644 A21 2.02682 0.00001 0.00010 0.00003 0.00014 2.02696 A22 2.18595 -0.00001 -0.00022 -0.00003 -0.00025 2.18570 A23 2.06971 0.00001 0.00013 -0.00001 0.00012 2.06983 A24 2.15898 -0.00001 -0.00007 -0.00002 -0.00009 2.15889 A25 2.15432 0.00000 0.00000 -0.00001 0.00000 2.15432 A26 1.96986 0.00002 0.00007 0.00003 0.00010 1.96996 A27 2.15701 0.00000 -0.00002 0.00000 -0.00002 2.15699 A28 2.15413 -0.00001 -0.00006 -0.00003 -0.00009 2.15404 A29 1.97205 0.00001 0.00008 0.00003 0.00010 1.97215 A30 1.68771 -0.00006 0.00011 -0.00010 0.00000 1.68771 A31 1.86130 0.00000 -0.00003 0.00012 0.00009 1.86139 A32 1.94834 -0.00003 -0.00026 -0.00031 -0.00058 1.94776 A33 2.04339 0.00004 -0.00009 0.00005 -0.00003 2.04336 A34 3.90868 0.00002 0.00009 0.00014 0.00023 3.90891 A35 2.01387 -0.00001 0.00003 -0.00001 0.00002 2.01388 D1 2.25766 -0.00001 -0.00062 -0.00019 -0.00080 2.25686 D2 -0.00304 0.00000 -0.00072 0.00001 -0.00071 -0.00375 D3 -2.01691 0.00001 -0.00075 0.00002 -0.00073 -2.01763 D4 -0.91290 -0.00001 0.00005 -0.00034 -0.00028 -0.91318 D5 3.10958 0.00000 -0.00005 -0.00014 -0.00019 3.10939 D6 1.09572 0.00001 -0.00007 -0.00013 -0.00021 1.09551 D7 3.10846 0.00002 0.00086 0.00001 0.00087 3.10934 D8 0.00781 0.00001 0.00059 0.00011 0.00070 0.00852 D9 -0.00195 0.00001 0.00014 0.00018 0.00032 -0.00163 D10 -3.10260 0.00001 -0.00013 0.00028 0.00015 -3.10245 D11 0.94593 0.00000 -0.00023 0.00056 0.00033 0.94626 D12 -2.18905 0.00001 0.00039 0.00062 0.00101 -2.18803 D13 -3.07178 -0.00001 -0.00017 0.00034 0.00018 -3.07160 D14 0.07644 0.00000 0.00045 0.00041 0.00086 0.07729 D15 -1.09521 -0.00002 -0.00020 0.00042 0.00022 -1.09499 D16 2.05300 -0.00001 0.00042 0.00048 0.00090 2.05390 D17 -0.92471 0.00000 -0.00008 0.00001 -0.00007 -0.92478 D18 1.10967 -0.00003 -0.00020 -0.00013 -0.00033 1.10934 D19 -0.10686 -0.00001 0.00012 -0.00059 -0.00048 -0.10734 D20 3.02269 -0.00001 0.00075 -0.00094 -0.00019 3.02250 D21 3.02785 -0.00002 -0.00052 -0.00066 -0.00118 3.02667 D22 -0.12578 -0.00002 0.00011 -0.00100 -0.00089 -0.12668 D23 3.13281 -0.00002 -0.00045 -0.00009 -0.00054 3.13227 D24 -0.01018 0.00001 0.00002 -0.00005 -0.00002 -0.01021 D25 -0.00122 -0.00001 0.00025 -0.00002 0.00023 -0.00099 D26 3.13897 0.00002 0.00073 0.00003 0.00075 3.13972 D27 -0.79069 0.00000 0.00003 0.00036 0.00039 -0.79030 D28 -3.04722 0.00001 -0.00008 0.00032 0.00024 -3.04699 D29 1.15104 0.00000 -0.00007 0.00040 0.00033 1.15137 D30 2.36262 0.00000 -0.00059 0.00070 0.00011 2.36273 D31 0.10609 0.00001 -0.00069 0.00065 -0.00004 0.10605 D32 -1.97883 0.00000 -0.00068 0.00073 0.00005 -1.97878 D33 3.13554 0.00000 -0.00038 0.00029 -0.00009 3.13545 D34 0.00220 -0.00001 -0.00064 0.00000 -0.00064 0.00156 D35 -0.01923 0.00001 0.00031 -0.00009 0.00022 -0.01901 D36 3.13061 -0.00001 0.00005 -0.00038 -0.00033 3.13028 D37 0.88534 0.00000 -0.00018 -0.00012 -0.00030 0.88504 D38 -2.29433 0.00001 0.00006 -0.00021 -0.00015 -2.29448 D39 -3.13874 -0.00002 -0.00002 -0.00019 -0.00021 -3.13895 D40 -0.03523 -0.00001 0.00022 -0.00028 -0.00006 -0.03529 D41 -1.04255 0.00001 0.00011 -0.00005 0.00006 -1.04249 D42 2.06097 0.00002 0.00035 -0.00014 0.00021 2.06118 D43 -1.02047 -0.00002 -0.00016 -0.00009 -0.00026 -1.02072 D44 -3.02748 0.00004 0.00009 0.00025 0.00034 -3.02714 D45 1.00817 -0.00003 -0.00029 -0.00008 -0.00037 1.00780 D46 -0.99884 0.00002 -0.00004 0.00026 0.00023 -0.99861 D47 3.13894 -0.00001 -0.00020 0.00009 -0.00011 3.13883 D48 1.13193 0.00004 0.00005 0.00043 0.00049 1.13241 D49 -0.06867 0.00003 0.00027 0.00007 0.00034 -0.06834 D50 1.86700 0.00000 0.00021 0.00006 0.00027 1.86727 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002045 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-2.241137D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.067005 0.233748 0.447559 2 1 0 -7.008428 0.448047 0.931250 3 6 0 -5.438684 1.284159 -0.433047 4 6 0 -3.982925 1.469336 -0.000091 5 6 0 -3.238414 0.184012 0.007235 6 6 0 -4.126373 -1.001952 -0.266973 7 6 0 -5.390497 -0.923968 0.525291 8 1 0 -5.709214 -1.798276 1.080871 9 6 0 -1.924519 0.064187 0.216790 10 1 0 -1.402725 -0.881145 0.223473 11 1 0 -1.272342 0.905278 0.404652 12 6 0 -3.482053 2.659005 0.332174 13 1 0 -2.458935 2.810204 0.648709 14 1 0 -4.057748 3.574243 0.312197 15 1 0 -6.014910 2.226472 -0.520868 16 1 0 -3.609283 -1.973516 -0.172019 17 16 0 -4.672777 -0.722076 -2.044120 18 8 0 -5.394001 0.793330 -1.793143 19 8 0 -5.665198 -1.745374 -2.341562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079889 0.000000 3 C 1.507852 2.241537 0.000000 4 C 2.463830 3.326274 1.530025 0.000000 5 C 2.863090 3.890569 2.499072 1.485398 0.000000 6 C 2.409059 3.441581 2.641221 2.489793 1.506709 7 C 1.343135 2.159845 2.407605 2.825808 2.475371 8 H 2.158291 2.599291 3.444785 3.850434 3.344698 9 C 4.152372 5.148197 3.776238 2.501702 1.335886 10 H 4.800906 5.804447 4.626934 3.497452 2.133324 11 H 4.841651 5.778326 4.266579 2.798077 2.131573 12 C 3.546430 4.205063 2.510810 1.332886 2.508094 13 H 4.438103 5.133956 3.518226 2.131059 2.813532 14 H 3.900557 4.343137 2.776122 2.129262 3.501140 15 H 2.216194 2.501703 1.108017 2.230118 3.487042 16 H 3.360995 4.316869 3.745303 3.467333 2.196497 17 S 3.010969 3.959455 2.684614 3.075100 2.662038 18 O 2.405579 3.185578 1.446641 2.379738 2.873880 19 O 3.443482 4.162531 3.587731 4.318205 3.889558 6 7 8 9 10 6 C 0.000000 7 C 1.493913 0.000000 8 H 2.226253 1.083819 0.000000 9 C 2.493760 3.617268 4.305731 0.000000 10 H 2.770088 3.999406 4.485767 1.079799 0.000000 11 H 3.497728 4.507759 5.239495 1.080768 1.800314 12 C 3.765201 4.064130 5.038665 3.028581 4.107077 13 H 4.260441 4.749034 5.655896 2.830682 3.862960 14 H 4.613211 4.696332 5.672932 4.108559 5.187244 15 H 3.748834 3.377812 4.342535 4.685180 5.611022 16 H 1.104687 2.181861 2.451562 2.672421 2.493709 17 S 1.880196 2.675398 3.463810 3.644563 3.982526 18 O 2.675652 2.885179 3.882748 4.075388 4.775027 19 O 2.687858 2.994832 3.423126 4.879791 5.049255 11 12 13 14 15 11 H 0.000000 12 C 2.821991 0.000000 13 H 2.257500 1.081586 0.000000 14 H 3.858809 1.081427 1.803664 0.000000 15 H 5.009400 2.707421 3.788616 2.518127 0.000000 16 H 3.752505 4.661614 4.988073 5.586879 4.852693 17 S 4.495300 4.300733 4.962804 4.938507 3.579881 18 O 4.672356 3.413687 4.317990 3.735171 2.014474 19 O 5.819350 5.595850 6.322590 6.158300 4.383239 16 17 18 19 16 H 0.000000 17 S 2.490357 0.000000 18 O 3.669972 1.696942 0.000000 19 O 2.997625 1.456197 2.611384 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171447 1.359675 1.337980 2 1 0 -0.276895 2.258402 1.927328 3 6 0 0.401649 1.457603 -0.053275 4 6 0 1.526216 0.428627 -0.185683 5 6 0 1.070704 -0.939945 0.169182 6 6 0 -0.334823 -0.960785 0.711614 7 6 0 -0.541383 0.125209 1.716464 8 1 0 -1.002455 -0.126211 2.664549 9 6 0 1.799882 -2.049443 0.021179 10 1 0 1.451817 -3.035429 0.290711 11 1 0 2.805171 -2.052791 -0.375611 12 6 0 2.758541 0.762201 -0.568682 13 1 0 3.569319 0.052251 -0.660537 14 1 0 3.050930 1.772365 -0.820797 15 1 0 0.676294 2.481739 -0.374861 16 1 0 -0.656685 -1.955224 1.069146 17 16 0 -1.368841 -0.430251 -0.766384 18 8 0 -0.612673 1.069417 -1.008907 19 8 0 -2.733836 -0.270660 -0.284899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651615 0.9800719 0.8639427 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 351.2307522256 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 -0.000088 0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340878688896E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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 0.000015938 0.000048606 -0.000013357 2 1 -0.000021875 0.000000809 0.000001110 3 6 -0.000003627 0.000010143 -0.000013467 4 6 0.000015087 -0.000026163 0.000015492 5 6 0.000040247 0.000034500 0.000031646 6 6 0.000018329 -0.000050274 0.000172781 7 6 -0.000010256 -0.000046191 0.000014730 8 1 0.000005642 0.000002922 0.000001449 9 6 0.000001907 0.000000541 -0.000019961 10 1 -0.000007760 -0.000001408 -0.000000652 11 1 -0.000009455 -0.000000300 -0.000000457 12 6 0.000002818 0.000014547 0.000001223 13 1 -0.000004665 -0.000002932 0.000001278 14 1 -0.000001264 -0.000003226 -0.000000169 15 1 0.000006303 -0.000007716 -0.000000681 16 1 0.000016925 0.000008934 0.000013447 17 16 0.000048106 0.000066058 -0.000223868 18 8 -0.000040791 -0.000011533 0.000025083 19 8 -0.000071609 -0.000037317 -0.000005627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223868 RMS 0.000044127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204012 RMS 0.000023969 Search for a local minimum. Step number 18 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 9 10 11 12 13 14 15 16 17 18 DE= -3.21D-07 DEPred=-2.24D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.59D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00261 0.01458 0.01899 0.02057 0.02066 Eigenvalues --- 0.02088 0.02092 0.02659 0.03334 0.03927 Eigenvalues --- 0.04091 0.04353 0.04648 0.05959 0.07630 Eigenvalues --- 0.08364 0.09497 0.11506 0.12395 0.13413 Eigenvalues --- 0.15238 0.15678 0.15878 0.15999 0.16005 Eigenvalues --- 0.16028 0.16612 0.18071 0.20858 0.24609 Eigenvalues --- 0.25031 0.27556 0.35064 0.35762 0.36831 Eigenvalues --- 0.37228 0.37230 0.37237 0.37265 0.37339 Eigenvalues --- 0.37545 0.38327 0.38785 0.41366 0.42675 Eigenvalues --- 0.43913 0.45808 0.49159 0.53629 0.63953 Eigenvalues --- 0.78497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.00336724D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67670 -0.64856 -0.12557 0.16319 -0.06576 Iteration 1 RMS(Cart)= 0.00044586 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04069 0.00002 0.00004 0.00003 0.00007 2.04076 R2 2.84943 -0.00001 -0.00005 0.00003 -0.00002 2.84941 R3 2.53816 0.00003 -0.00004 0.00008 0.00004 2.53820 R4 2.89133 0.00002 -0.00001 0.00005 0.00003 2.89136 R5 2.09385 -0.00001 -0.00014 0.00002 -0.00012 2.09373 R6 2.73375 0.00001 -0.00008 0.00005 -0.00002 2.73373 R7 2.80700 -0.00001 -0.00004 -0.00001 -0.00006 2.80694 R8 2.51879 0.00001 0.00000 0.00005 0.00005 2.51884 R9 2.84727 0.00003 0.00002 0.00010 0.00012 2.84739 R10 2.52446 -0.00002 0.00004 -0.00007 -0.00003 2.52443 R11 2.82309 0.00001 -0.00020 0.00009 -0.00010 2.82298 R12 2.08756 0.00000 -0.00002 0.00000 -0.00003 2.08753 R13 3.55306 0.00020 0.00039 0.00017 0.00056 3.55362 R14 2.04812 0.00000 0.00002 -0.00001 0.00001 2.04813 R15 2.04052 0.00000 0.00002 -0.00001 0.00000 2.04053 R16 2.04236 -0.00001 -0.00002 -0.00001 -0.00003 2.04233 R17 2.04390 0.00000 -0.00002 -0.00001 -0.00002 2.04388 R18 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R19 3.20675 0.00001 0.00013 0.00012 0.00025 3.20701 R20 2.75181 0.00008 0.00003 0.00010 0.00014 2.75195 A1 2.07900 -0.00001 -0.00008 0.00000 -0.00008 2.07893 A2 2.19472 0.00000 0.00005 -0.00004 0.00001 2.19473 A3 2.00907 0.00001 0.00003 0.00003 0.00007 2.00914 A4 1.89181 -0.00001 -0.00021 0.00004 -0.00017 1.89164 A5 2.00648 0.00000 0.00001 0.00004 0.00004 2.00652 A6 1.90243 0.00000 0.00011 -0.00011 0.00000 1.90243 A7 1.99798 0.00000 0.00008 -0.00001 0.00007 1.99805 A8 1.85222 0.00001 0.00013 0.00001 0.00014 1.85236 A9 1.95364 0.00001 0.00006 -0.00001 0.00006 1.95370 A10 2.13661 -0.00001 -0.00003 -0.00002 -0.00005 2.13656 A11 2.19291 0.00000 -0.00004 0.00003 -0.00001 2.19290 A12 1.96581 -0.00001 -0.00002 0.00004 0.00001 1.96582 A13 2.17895 0.00001 0.00002 0.00001 0.00003 2.17898 A14 2.13836 0.00000 0.00001 -0.00005 -0.00004 2.13832 A15 1.94022 0.00000 -0.00004 0.00017 0.00012 1.94035 A16 1.98315 -0.00001 -0.00004 -0.00011 -0.00015 1.98300 A17 1.79889 -0.00001 -0.00015 -0.00018 -0.00033 1.79855 A18 1.97840 0.00000 0.00007 0.00002 0.00009 1.97849 A19 1.82098 0.00000 0.00010 -0.00008 0.00001 1.82099 A20 1.92644 0.00001 0.00005 0.00018 0.00024 1.92667 A21 2.02696 -0.00001 0.00006 -0.00001 0.00004 2.02700 A22 2.18570 0.00001 -0.00010 0.00002 -0.00008 2.18562 A23 2.06983 0.00000 0.00005 -0.00001 0.00003 2.06987 A24 2.15889 -0.00001 -0.00006 -0.00002 -0.00008 2.15881 A25 2.15432 0.00000 -0.00001 -0.00004 -0.00004 2.15428 A26 1.96996 0.00001 0.00006 0.00005 0.00012 1.97007 A27 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A28 2.15404 0.00000 -0.00005 0.00000 -0.00005 2.15399 A29 1.97215 0.00000 0.00006 0.00001 0.00007 1.97222 A30 1.68771 -0.00005 -0.00002 -0.00005 -0.00007 1.68764 A31 1.86139 0.00000 0.00003 0.00005 0.00008 1.86147 A32 1.94776 -0.00001 -0.00035 -0.00021 -0.00056 1.94720 A33 2.04336 0.00004 -0.00002 0.00006 0.00004 2.04340 A34 3.90891 0.00000 0.00011 -0.00008 0.00004 3.90895 A35 2.01388 -0.00001 -0.00004 -0.00003 -0.00006 2.01382 D1 2.25686 0.00000 -0.00036 0.00020 -0.00015 2.25670 D2 -0.00375 0.00001 -0.00029 0.00015 -0.00014 -0.00389 D3 -2.01763 0.00001 -0.00025 0.00018 -0.00008 -2.01771 D4 -0.91318 0.00000 -0.00019 0.00012 -0.00007 -0.91325 D5 3.10939 0.00000 -0.00013 0.00007 -0.00005 3.10934 D6 1.09551 0.00001 -0.00009 0.00010 0.00001 1.09552 D7 3.10934 0.00000 0.00039 -0.00019 0.00020 3.10953 D8 0.00852 0.00000 0.00030 -0.00007 0.00023 0.00874 D9 -0.00163 0.00000 0.00022 -0.00011 0.00011 -0.00153 D10 -3.10245 0.00000 0.00012 0.00001 0.00013 -3.10232 D11 0.94626 0.00001 0.00011 0.00023 0.00033 0.94659 D12 -2.18803 0.00000 0.00033 0.00024 0.00058 -2.18746 D13 -3.07160 0.00000 0.00000 0.00030 0.00030 -3.07130 D14 0.07729 0.00000 0.00023 0.00032 0.00055 0.07784 D15 -1.09499 0.00000 0.00001 0.00033 0.00035 -1.09465 D16 2.05390 0.00000 0.00024 0.00035 0.00059 2.05449 D17 -0.92478 -0.00002 -0.00017 0.00003 -0.00014 -0.92492 D18 1.10934 -0.00001 -0.00029 0.00003 -0.00026 1.10908 D19 -0.10734 -0.00001 -0.00010 -0.00050 -0.00060 -0.10794 D20 3.02250 -0.00001 0.00004 -0.00076 -0.00072 3.02178 D21 3.02667 0.00000 -0.00033 -0.00052 -0.00085 3.02581 D22 -0.12668 -0.00001 -0.00019 -0.00078 -0.00097 -0.12765 D23 3.13227 0.00000 -0.00008 -0.00012 -0.00019 3.13207 D24 -0.01021 0.00000 -0.00006 -0.00011 -0.00018 -0.01039 D25 -0.00099 0.00000 0.00018 -0.00010 0.00008 -0.00091 D26 3.13972 0.00000 0.00019 -0.00009 0.00010 3.13982 D27 -0.79030 0.00000 0.00005 0.00051 0.00056 -0.78975 D28 -3.04699 0.00000 0.00002 0.00043 0.00045 -3.04653 D29 1.15137 0.00000 0.00007 0.00038 0.00045 1.15183 D30 2.36273 0.00000 -0.00008 0.00076 0.00068 2.36340 D31 0.10605 0.00001 -0.00011 0.00068 0.00057 0.10661 D32 -1.97878 0.00000 -0.00006 0.00063 0.00057 -1.97821 D33 3.13545 0.00000 -0.00019 0.00009 -0.00010 3.13535 D34 0.00156 0.00000 -0.00016 0.00023 0.00007 0.00163 D35 -0.01901 0.00000 -0.00004 -0.00020 -0.00023 -0.01924 D36 3.13028 0.00000 -0.00001 -0.00005 -0.00006 3.13022 D37 0.88504 0.00000 -0.00011 -0.00019 -0.00030 0.88474 D38 -2.29448 0.00000 -0.00003 -0.00030 -0.00033 -2.29481 D39 -3.13895 -0.00001 -0.00014 -0.00018 -0.00032 -3.13927 D40 -0.03529 0.00000 -0.00005 -0.00029 -0.00035 -0.03563 D41 -1.04249 0.00000 0.00003 0.00000 0.00002 -1.04246 D42 2.06118 0.00001 0.00011 -0.00011 0.00000 2.06117 D43 -1.02072 -0.00001 -0.00022 0.00001 -0.00021 -1.02093 D44 -3.02714 0.00002 0.00016 0.00024 0.00039 -3.02675 D45 1.00780 -0.00001 -0.00029 0.00008 -0.00020 1.00760 D46 -0.99861 0.00002 0.00009 0.00032 0.00040 -0.99821 D47 3.13883 0.00000 -0.00011 0.00015 0.00004 3.13886 D48 1.13241 0.00003 0.00026 0.00038 0.00064 1.13305 D49 -0.06834 0.00002 0.00033 -0.00008 0.00024 -0.06809 D50 1.86727 -0.00001 0.00026 -0.00010 0.00015 1.86742 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001893 0.001800 NO RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-1.097817D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.066996 0.233914 0.447393 2 1 0 -7.008433 0.448427 0.931040 3 6 0 -5.438606 1.284159 -0.433345 4 6 0 -3.982909 1.469269 -0.000088 5 6 0 -3.238342 0.184012 0.007182 6 6 0 -4.126350 -1.002101 -0.266570 7 6 0 -5.390571 -0.923855 0.525413 8 1 0 -5.709528 -1.798030 1.081074 9 6 0 -1.924368 0.064267 0.216185 10 1 0 -1.402629 -0.881098 0.222906 11 1 0 -1.272186 0.905423 0.403650 12 6 0 -3.482225 2.658892 0.332724 13 1 0 -2.459231 2.810046 0.649642 14 1 0 -4.058028 3.574066 0.312838 15 1 0 -6.014765 2.226414 -0.521423 16 1 0 -3.609150 -1.973543 -0.171161 17 16 0 -4.672447 -0.722383 -2.044150 18 8 0 -5.393871 0.793107 -1.793346 19 8 0 -5.665397 -1.745271 -2.341589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079923 0.000000 3 C 1.507842 2.241507 0.000000 4 C 2.463688 3.326096 1.530042 0.000000 5 C 2.863138 3.890633 2.499110 1.485369 0.000000 6 C 2.409063 3.441614 2.641365 2.489831 1.506772 7 C 1.343156 2.159901 2.407665 2.825722 2.475484 8 H 2.158271 2.599276 3.444816 3.850373 3.344921 9 C 4.152542 5.148429 3.776228 2.501679 1.335870 10 H 4.801038 5.804665 4.626890 3.497399 2.133269 11 H 4.841801 5.778540 4.266504 2.798026 2.131523 12 C 3.546083 4.204555 2.510812 1.332911 2.508085 13 H 4.437716 5.133388 3.518220 2.131063 2.813508 14 H 3.900085 4.342428 2.776051 2.129256 3.501111 15 H 2.216165 2.501652 1.107954 2.230134 3.487027 16 H 3.361025 4.316934 3.745433 3.467264 2.196440 17 S 3.011156 3.959721 2.684753 3.075222 2.661986 18 O 2.405557 3.185576 1.446629 2.379870 2.873883 19 O 3.443382 4.162470 3.587516 4.318178 3.889659 6 7 8 9 10 6 C 0.000000 7 C 1.493859 0.000000 8 H 2.226231 1.083825 0.000000 9 C 2.493776 3.617537 4.306231 0.000000 10 H 2.769997 3.999627 4.486268 1.079801 0.000000 11 H 3.497727 4.508012 5.239997 1.080753 1.800372 12 C 3.765225 4.063864 5.038359 3.028626 4.107104 13 H 4.260422 4.748705 5.655522 2.830771 3.863037 14 H 4.613207 4.695971 5.672482 4.108593 5.187264 15 H 3.748916 3.377821 4.342502 4.685115 5.610923 16 H 1.104671 2.181862 2.451630 2.672302 2.493483 17 S 1.880493 2.675621 3.464042 3.644156 3.982015 18 O 2.675897 2.885241 3.882773 4.075153 4.774751 19 O 2.688247 2.994988 3.423354 4.879747 5.049219 11 12 13 14 15 11 H 0.000000 12 C 2.822048 0.000000 13 H 2.257692 1.081574 0.000000 14 H 3.858862 1.081429 1.803695 0.000000 15 H 5.009275 2.707465 3.788647 2.518130 0.000000 16 H 3.752366 4.661487 4.987861 5.586744 4.852763 17 S 4.494802 4.301067 4.963154 4.938863 3.579933 18 O 4.672012 3.414047 4.318374 3.735535 2.014366 19 O 5.819176 5.595966 6.322806 6.158324 4.382846 16 17 18 19 16 H 0.000000 17 S 2.490801 0.000000 18 O 3.670295 1.697075 0.000000 19 O 2.998502 1.456269 2.611064 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171253 1.360284 1.337346 2 1 0 -0.276511 2.259344 1.926284 3 6 0 0.401634 1.457572 -0.054028 4 6 0 1.526218 0.428514 -0.185858 5 6 0 1.070696 -0.939926 0.169375 6 6 0 -0.334691 -0.960547 0.712354 7 6 0 -0.541166 0.126005 1.716539 8 1 0 -1.002201 -0.124811 2.664808 9 6 0 1.799613 -2.049549 0.021165 10 1 0 1.451477 -3.035403 0.291096 11 1 0 2.804720 -2.053060 -0.376042 12 6 0 2.758697 0.762043 -0.568487 13 1 0 3.569537 0.052107 -0.659774 14 1 0 3.051076 1.772161 -0.820805 15 1 0 0.676181 2.481492 -0.376169 16 1 0 -0.656212 -1.954849 1.070525 17 16 0 -1.368924 -0.430790 -0.766151 18 8 0 -0.612828 1.068961 -1.009321 19 8 0 -2.733893 -0.270302 -0.284672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651065 0.9800674 0.8639128 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 351.2276280880 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000176 -0.000028 0.000019 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880166219E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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 0.000002353 0.000032017 0.000002792 2 1 -0.000010139 -0.000010630 -0.000008816 3 6 0.000032022 -0.000036876 -0.000016787 4 6 0.000013696 0.000018651 0.000017986 5 6 -0.000009122 0.000001871 0.000020037 6 6 0.000036840 0.000002526 0.000090444 7 6 -0.000032188 -0.000021670 0.000011216 8 1 0.000009598 0.000003827 0.000002251 9 6 0.000009135 -0.000008431 -0.000005594 10 1 0.000001380 0.000003026 -0.000003889 11 1 0.000001581 0.000001810 -0.000001858 12 6 -0.000013238 -0.000014108 -0.000011350 13 1 -0.000001418 0.000000234 0.000002013 14 1 0.000003040 -0.000002219 0.000000569 15 1 -0.000006039 0.000020031 0.000001228 16 1 0.000001150 0.000005878 -0.000004996 17 16 -0.000030622 0.000042663 -0.000115865 18 8 -0.000001250 -0.000033249 0.000016112 19 8 -0.000006778 -0.000005350 0.000004508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115865 RMS 0.000024964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100438 RMS 0.000012426 Search for a local minimum. Step number 19 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 9 10 11 12 13 14 15 16 17 18 19 DE= -1.48D-07 DEPred=-1.10D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.92D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00256 0.01361 0.01960 0.02060 0.02074 Eigenvalues --- 0.02089 0.02099 0.02642 0.03190 0.04139 Eigenvalues --- 0.04228 0.04350 0.04823 0.05877 0.07428 Eigenvalues --- 0.08008 0.09284 0.11816 0.12596 0.13401 Eigenvalues --- 0.15174 0.15568 0.15999 0.16000 0.16004 Eigenvalues --- 0.16094 0.16580 0.17917 0.20891 0.23975 Eigenvalues --- 0.25031 0.27397 0.32892 0.35092 0.36913 Eigenvalues --- 0.37228 0.37230 0.37239 0.37260 0.37362 Eigenvalues --- 0.37613 0.38155 0.38726 0.41550 0.42203 Eigenvalues --- 0.44037 0.46092 0.47380 0.50518 0.61154 Eigenvalues --- 0.78895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.09552548D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35080 -0.32956 -0.09515 0.06150 0.01242 Iteration 1 RMS(Cart)= 0.00029864 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04076 0.00000 0.00004 -0.00001 0.00003 2.04079 R2 2.84941 0.00000 -0.00003 0.00000 -0.00003 2.84938 R3 2.53820 0.00001 0.00001 -0.00002 -0.00001 2.53819 R4 2.89136 0.00000 0.00001 -0.00001 -0.00001 2.89136 R5 2.09373 0.00002 -0.00004 0.00004 0.00000 2.09373 R6 2.73373 0.00000 0.00001 -0.00008 -0.00007 2.73367 R7 2.80694 0.00000 -0.00004 -0.00002 -0.00005 2.80689 R8 2.51884 -0.00002 0.00001 -0.00005 -0.00004 2.51880 R9 2.84739 0.00000 0.00005 -0.00004 0.00000 2.84739 R10 2.52443 0.00001 -0.00002 0.00006 0.00004 2.52447 R11 2.82298 0.00002 0.00000 -0.00003 -0.00003 2.82295 R12 2.08753 -0.00001 -0.00001 -0.00002 -0.00003 2.08750 R13 3.55362 0.00010 0.00024 0.00014 0.00038 3.55399 R14 2.04813 0.00000 -0.00001 -0.00001 -0.00003 2.04811 R15 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R16 2.04233 0.00000 -0.00001 0.00001 0.00000 2.04233 R17 2.04388 0.00000 -0.00001 0.00000 -0.00001 2.04387 R18 2.04360 0.00000 0.00000 -0.00001 0.00000 2.04360 R19 3.20701 -0.00003 0.00007 -0.00013 -0.00006 3.20695 R20 2.75195 0.00001 0.00006 -0.00006 0.00000 2.75195 A1 2.07893 0.00001 -0.00003 0.00005 0.00002 2.07894 A2 2.19473 -0.00001 0.00000 0.00000 0.00000 2.19473 A3 2.00914 0.00000 0.00003 -0.00005 -0.00002 2.00912 A4 1.89164 0.00001 0.00000 -0.00009 -0.00009 1.89155 A5 2.00652 0.00000 0.00001 -0.00001 0.00000 2.00652 A6 1.90243 0.00000 -0.00003 0.00005 0.00002 1.90245 A7 1.99805 -0.00001 0.00001 -0.00004 -0.00003 1.99802 A8 1.85236 0.00001 0.00005 0.00014 0.00019 1.85255 A9 1.95370 0.00000 0.00003 -0.00005 -0.00001 1.95368 A10 2.13656 0.00000 -0.00004 0.00002 -0.00003 2.13653 A11 2.19290 0.00001 0.00001 0.00003 0.00004 2.19294 A12 1.96582 0.00000 -0.00001 -0.00003 -0.00004 1.96578 A13 2.17898 0.00000 0.00003 0.00001 0.00004 2.17902 A14 2.13832 0.00000 -0.00002 0.00001 0.00000 2.13832 A15 1.94035 0.00001 0.00001 0.00006 0.00008 1.94042 A16 1.98300 -0.00001 -0.00008 0.00000 -0.00007 1.98293 A17 1.79855 0.00000 -0.00005 -0.00001 -0.00006 1.79849 A18 1.97849 0.00000 0.00002 0.00005 0.00007 1.97856 A19 1.82099 0.00000 0.00002 -0.00002 0.00000 1.82099 A20 1.92667 0.00000 0.00008 -0.00010 -0.00002 1.92665 A21 2.02700 -0.00001 -0.00001 -0.00001 -0.00002 2.02698 A22 2.18562 0.00001 0.00002 0.00003 0.00005 2.18567 A23 2.06987 0.00000 -0.00001 -0.00002 -0.00002 2.06984 A24 2.15881 0.00000 -0.00003 0.00003 0.00000 2.15881 A25 2.15428 0.00000 -0.00002 0.00000 -0.00002 2.15426 A26 1.97007 0.00000 0.00004 -0.00003 0.00001 1.97009 A27 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A28 2.15399 0.00000 -0.00001 0.00001 0.00000 2.15399 A29 1.97222 0.00000 0.00002 -0.00001 0.00000 1.97222 A30 1.68764 -0.00003 -0.00003 -0.00006 -0.00009 1.68755 A31 1.86147 0.00000 0.00000 0.00000 0.00000 1.86147 A32 1.94720 0.00001 -0.00017 0.00001 -0.00016 1.94704 A33 2.04340 0.00003 0.00001 0.00004 0.00004 2.04344 A34 3.90895 0.00000 -0.00002 0.00005 0.00002 3.90897 A35 2.01382 -0.00001 -0.00006 -0.00001 -0.00007 2.01375 D1 2.25670 0.00000 0.00009 -0.00003 0.00005 2.25676 D2 -0.00389 0.00001 0.00007 0.00011 0.00018 -0.00372 D3 -2.01771 0.00001 0.00013 0.00011 0.00025 -2.01747 D4 -0.91325 0.00000 0.00000 -0.00012 -0.00012 -0.91337 D5 3.10934 0.00000 -0.00001 0.00002 0.00000 3.10934 D6 1.09552 0.00001 0.00005 0.00003 0.00007 1.09559 D7 3.10953 0.00000 -0.00004 -0.00011 -0.00016 3.10938 D8 0.00874 0.00000 -0.00004 -0.00015 -0.00019 0.00855 D9 -0.00153 0.00000 0.00005 -0.00002 0.00003 -0.00149 D10 -3.10232 0.00000 0.00005 -0.00005 0.00000 -3.10232 D11 0.94659 0.00001 -0.00005 0.00036 0.00031 0.94690 D12 -2.18746 0.00000 -0.00009 0.00039 0.00030 -2.18716 D13 -3.07130 0.00000 -0.00003 0.00024 0.00021 -3.07109 D14 0.07784 0.00000 -0.00007 0.00027 0.00020 0.07804 D15 -1.09465 0.00000 -0.00004 0.00027 0.00023 -1.09442 D16 2.05449 0.00000 -0.00008 0.00029 0.00022 2.05471 D17 -0.92492 -0.00001 -0.00016 0.00006 -0.00010 -0.92502 D18 1.10908 0.00000 -0.00015 0.00006 -0.00010 1.10898 D19 -0.10794 0.00000 0.00004 -0.00039 -0.00036 -0.10830 D20 3.02178 -0.00001 -0.00006 -0.00061 -0.00067 3.02111 D21 3.02581 0.00000 0.00007 -0.00042 -0.00035 3.02547 D22 -0.12765 0.00000 -0.00002 -0.00064 -0.00066 -0.12831 D23 3.13207 0.00000 -0.00007 -0.00005 -0.00012 3.13196 D24 -0.01039 0.00000 0.00009 -0.00009 -0.00001 -0.01039 D25 -0.00091 0.00000 -0.00011 -0.00002 -0.00013 -0.00104 D26 3.13982 0.00000 0.00005 -0.00006 -0.00002 3.13980 D27 -0.78975 0.00000 0.00000 0.00023 0.00023 -0.78952 D28 -3.04653 0.00000 0.00001 0.00011 0.00013 -3.04641 D29 1.15183 0.00000 0.00000 0.00023 0.00023 1.15205 D30 2.36340 0.00000 0.00009 0.00044 0.00053 2.36393 D31 0.10661 0.00000 0.00010 0.00032 0.00043 0.10704 D32 -1.97821 0.00000 0.00009 0.00044 0.00053 -1.97768 D33 3.13535 0.00001 0.00010 0.00009 0.00019 3.13553 D34 0.00163 0.00000 0.00001 0.00016 0.00017 0.00180 D35 -0.01924 0.00000 0.00000 -0.00015 -0.00015 -0.01939 D36 3.13022 -0.00001 -0.00009 -0.00008 -0.00017 3.13006 D37 0.88474 0.00000 -0.00005 0.00001 -0.00004 0.88470 D38 -2.29481 0.00000 -0.00005 0.00004 -0.00001 -2.29482 D39 -3.13927 0.00000 -0.00012 0.00010 -0.00002 -3.13929 D40 -0.03563 0.00000 -0.00012 0.00014 0.00001 -0.03562 D41 -1.04246 0.00000 0.00000 0.00000 -0.00001 -1.04247 D42 2.06117 0.00000 -0.00001 0.00003 0.00002 2.06120 D43 -1.02093 0.00000 -0.00012 0.00003 -0.00008 -1.02102 D44 -3.02675 0.00000 0.00008 0.00005 0.00013 -3.02662 D45 1.00760 0.00000 -0.00012 0.00009 -0.00002 1.00758 D46 -0.99821 0.00001 0.00008 0.00011 0.00019 -0.99802 D47 3.13886 0.00000 -0.00003 0.00008 0.00005 3.13891 D48 1.13305 0.00000 0.00016 0.00010 0.00026 1.13331 D49 -0.06809 0.00001 0.00019 -0.00011 0.00008 -0.06801 D50 1.86742 -0.00001 0.00013 -0.00014 -0.00001 1.86741 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001276 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-3.751801D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0799 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5078 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3432 -DE/DX = 0.0 ! ! R4 R(3,4) 1.53 -DE/DX = 0.0 ! ! R5 R(3,15) 1.108 -DE/DX = 0.0 ! ! R6 R(3,18) 1.4466 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4854 -DE/DX = 0.0 ! ! R8 R(4,12) 1.3329 -DE/DX = 0.0 ! ! R9 R(5,6) 1.5068 -DE/DX = 0.0 ! ! R10 R(5,9) 1.3359 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4939 -DE/DX = 0.0 ! ! R12 R(6,16) 1.1047 -DE/DX = 0.0 ! ! R13 R(6,17) 1.8805 -DE/DX = 0.0001 ! ! R14 R(7,8) 1.0838 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0798 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0808 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0816 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6971 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.1137 -DE/DX = 0.0 ! ! A2 A(2,1,7) 125.7489 -DE/DX = 0.0 ! ! A3 A(3,1,7) 115.115 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.383 -DE/DX = 0.0 ! ! A5 A(1,3,15) 114.9653 -DE/DX = 0.0 ! ! A6 A(1,3,18) 109.0009 -DE/DX = 0.0 ! ! A7 A(4,3,15) 114.4799 -DE/DX = 0.0 ! ! A8 A(4,3,18) 106.1323 -DE/DX = 0.0 ! ! A9 A(3,4,5) 111.9385 -DE/DX = 0.0 ! ! A10 A(3,4,12) 122.4159 -DE/DX = 0.0 ! ! A11 A(5,4,12) 125.6439 -DE/DX = 0.0 ! ! A12 A(4,5,6) 112.6331 -DE/DX = 0.0 ! ! A13 A(4,5,9) 124.8464 -DE/DX = 0.0 ! ! A14 A(6,5,9) 122.5169 -DE/DX = 0.0 ! ! A15 A(5,6,7) 111.1738 -DE/DX = 0.0 ! ! A16 A(5,6,16) 113.6176 -DE/DX = 0.0 ! ! A17 A(5,6,17) 103.0495 -DE/DX = 0.0 ! ! A18 A(7,6,16) 113.3592 -DE/DX = 0.0 ! ! A19 A(7,6,17) 104.3352 -DE/DX = 0.0 ! ! A20 A(16,6,17) 110.3903 -DE/DX = 0.0 ! ! A21 A(1,7,6) 116.1388 -DE/DX = 0.0 ! ! A22 A(1,7,8) 125.2268 -DE/DX = 0.0 ! ! A23 A(6,7,8) 118.5946 -DE/DX = 0.0 ! ! A24 A(5,9,10) 123.6909 -DE/DX = 0.0 ! ! A25 A(5,9,11) 123.431 -DE/DX = 0.0 ! ! A26 A(10,9,11) 112.8768 -DE/DX = 0.0 ! ! A27 A(4,12,13) 123.5855 -DE/DX = 0.0 ! ! A28 A(4,12,14) 123.4147 -DE/DX = 0.0 ! ! A29 A(13,12,14) 112.9998 -DE/DX = 0.0 ! ! A30 A(6,17,18) 96.6949 -DE/DX = 0.0 ! ! A31 A(6,17,19) 106.6543 -DE/DX = 0.0 ! ! A32 A(18,17,19) 111.5665 -DE/DX = 0.0 ! ! A33 A(3,18,17) 117.0783 -DE/DX = 0.0 ! ! A34 L(15,3,18,1,-1) 223.9663 -DE/DX = 0.0 ! ! A35 L(15,3,18,1,-2) 115.3834 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 129.2996 -DE/DX = 0.0 ! ! D2 D(2,1,3,15) -0.2229 -DE/DX = 0.0 ! ! D3 D(2,1,3,18) -115.6063 -DE/DX = 0.0 ! ! D4 D(7,1,3,4) -52.3254 -DE/DX = 0.0 ! ! D5 D(7,1,3,15) 178.152 -DE/DX = 0.0 ! ! D6 D(7,1,3,18) 62.7687 -DE/DX = 0.0 ! ! D7 D(2,1,7,6) 178.1632 -DE/DX = 0.0 ! ! D8 D(2,1,7,8) 0.5008 -DE/DX = 0.0 ! ! D9 D(3,1,7,6) -0.0874 -DE/DX = 0.0 ! ! D10 D(3,1,7,8) -177.7498 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 54.2355 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -125.3322 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) -175.9722 -DE/DX = 0.0 ! ! D14 D(15,3,4,12) 4.46 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) -62.7187 -DE/DX = 0.0 ! ! D16 D(18,3,4,12) 117.7135 -DE/DX = 0.0 ! ! D17 D(1,3,18,17) -52.9941 -DE/DX = 0.0 ! ! D18 D(4,3,18,17) 63.5453 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -6.1846 -DE/DX = 0.0 ! ! D20 D(3,4,5,9) 173.1352 -DE/DX = 0.0 ! ! D21 D(12,4,5,6) 173.3664 -DE/DX = 0.0 ! ! D22 D(12,4,5,9) -7.3139 -DE/DX = 0.0 ! ! D23 D(3,4,12,13) 179.4547 -DE/DX = 0.0 ! ! D24 D(3,4,12,14) -0.5952 -DE/DX = 0.0 ! ! D25 D(5,4,12,13) -0.052 -DE/DX = 0.0 ! ! D26 D(5,4,12,14) 179.8982 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -45.2491 -DE/DX = 0.0 ! ! D28 D(4,5,6,16) -174.5535 -DE/DX = 0.0 ! ! D29 D(4,5,6,17) 65.9947 -DE/DX = 0.0 ! ! D30 D(9,5,6,7) 135.413 -DE/DX = 0.0 ! ! D31 D(9,5,6,16) 6.1085 -DE/DX = 0.0 ! ! D32 D(9,5,6,17) -113.3432 -DE/DX = 0.0 ! ! D33 D(4,5,9,10) 179.6421 -DE/DX = 0.0 ! ! D34 D(4,5,9,11) 0.0932 -DE/DX = 0.0 ! ! D35 D(6,5,9,10) -1.1025 -DE/DX = 0.0 ! ! D36 D(6,5,9,11) 179.3486 -DE/DX = 0.0 ! ! D37 D(5,6,7,1) 50.6918 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) -131.4829 -DE/DX = 0.0 ! ! D39 D(16,6,7,1) -179.8669 -DE/DX = 0.0 ! ! D40 D(16,6,7,8) -2.0417 -DE/DX = 0.0 ! ! D41 D(17,6,7,1) -59.7287 -DE/DX = 0.0 ! ! D42 D(17,6,7,8) 118.0965 -DE/DX = 0.0 ! ! D43 D(5,6,17,18) -58.4952 -DE/DX = 0.0 ! ! D44 D(5,6,17,19) -173.4197 -DE/DX = 0.0 ! ! D45 D(7,6,17,18) 57.7312 -DE/DX = 0.0 ! ! D46 D(7,6,17,19) -57.1933 -DE/DX = 0.0 ! ! D47 D(16,6,17,18) 179.8436 -DE/DX = 0.0 ! ! D48 D(16,6,17,19) 64.9192 -DE/DX = 0.0 ! ! D49 D(6,17,18,3) -3.9013 -DE/DX = 0.0 ! ! D50 D(19,17,18,3) 106.9953 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.066996 0.233914 0.447393 2 1 0 -7.008433 0.448427 0.931040 3 6 0 -5.438606 1.284159 -0.433345 4 6 0 -3.982909 1.469269 -0.000088 5 6 0 -3.238342 0.184012 0.007182 6 6 0 -4.126350 -1.002101 -0.266570 7 6 0 -5.390571 -0.923855 0.525413 8 1 0 -5.709528 -1.798030 1.081074 9 6 0 -1.924368 0.064267 0.216185 10 1 0 -1.402629 -0.881098 0.222906 11 1 0 -1.272186 0.905423 0.403650 12 6 0 -3.482225 2.658892 0.332724 13 1 0 -2.459231 2.810046 0.649642 14 1 0 -4.058028 3.574066 0.312838 15 1 0 -6.014765 2.226414 -0.521423 16 1 0 -3.609150 -1.973543 -0.171161 17 16 0 -4.672447 -0.722383 -2.044150 18 8 0 -5.393871 0.793107 -1.793346 19 8 0 -5.665397 -1.745271 -2.341589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079923 0.000000 3 C 1.507842 2.241507 0.000000 4 C 2.463688 3.326096 1.530042 0.000000 5 C 2.863138 3.890633 2.499110 1.485369 0.000000 6 C 2.409063 3.441614 2.641365 2.489831 1.506772 7 C 1.343156 2.159901 2.407665 2.825722 2.475484 8 H 2.158271 2.599276 3.444816 3.850373 3.344921 9 C 4.152542 5.148429 3.776228 2.501679 1.335870 10 H 4.801038 5.804665 4.626890 3.497399 2.133269 11 H 4.841801 5.778540 4.266504 2.798026 2.131523 12 C 3.546083 4.204555 2.510812 1.332911 2.508085 13 H 4.437716 5.133388 3.518220 2.131063 2.813508 14 H 3.900085 4.342428 2.776051 2.129256 3.501111 15 H 2.216165 2.501652 1.107954 2.230134 3.487027 16 H 3.361025 4.316934 3.745433 3.467264 2.196440 17 S 3.011156 3.959721 2.684753 3.075222 2.661986 18 O 2.405557 3.185576 1.446629 2.379870 2.873883 19 O 3.443382 4.162470 3.587516 4.318178 3.889659 6 7 8 9 10 6 C 0.000000 7 C 1.493859 0.000000 8 H 2.226231 1.083825 0.000000 9 C 2.493776 3.617537 4.306231 0.000000 10 H 2.769997 3.999627 4.486268 1.079801 0.000000 11 H 3.497727 4.508012 5.239997 1.080753 1.800372 12 C 3.765225 4.063864 5.038359 3.028626 4.107104 13 H 4.260422 4.748705 5.655522 2.830771 3.863037 14 H 4.613207 4.695971 5.672482 4.108593 5.187264 15 H 3.748916 3.377821 4.342502 4.685115 5.610923 16 H 1.104671 2.181862 2.451630 2.672302 2.493483 17 S 1.880493 2.675621 3.464042 3.644156 3.982015 18 O 2.675897 2.885241 3.882773 4.075153 4.774751 19 O 2.688247 2.994988 3.423354 4.879747 5.049219 11 12 13 14 15 11 H 0.000000 12 C 2.822048 0.000000 13 H 2.257692 1.081574 0.000000 14 H 3.858862 1.081429 1.803695 0.000000 15 H 5.009275 2.707465 3.788647 2.518130 0.000000 16 H 3.752366 4.661487 4.987861 5.586744 4.852763 17 S 4.494802 4.301067 4.963154 4.938863 3.579933 18 O 4.672012 3.414047 4.318374 3.735535 2.014366 19 O 5.819176 5.595966 6.322806 6.158324 4.382846 16 17 18 19 16 H 0.000000 17 S 2.490801 0.000000 18 O 3.670295 1.697075 0.000000 19 O 2.998502 1.456269 2.611064 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171253 1.360284 1.337346 2 1 0 -0.276511 2.259344 1.926284 3 6 0 0.401634 1.457572 -0.054028 4 6 0 1.526218 0.428514 -0.185858 5 6 0 1.070696 -0.939926 0.169375 6 6 0 -0.334691 -0.960547 0.712354 7 6 0 -0.541166 0.126005 1.716539 8 1 0 -1.002201 -0.124811 2.664808 9 6 0 1.799613 -2.049549 0.021165 10 1 0 1.451477 -3.035403 0.291096 11 1 0 2.804720 -2.053060 -0.376042 12 6 0 2.758697 0.762043 -0.568487 13 1 0 3.569537 0.052107 -0.659774 14 1 0 3.051076 1.772161 -0.820805 15 1 0 0.676181 2.481492 -0.376169 16 1 0 -0.656212 -1.954849 1.070525 17 16 0 -1.368924 -0.430790 -0.766151 18 8 0 -0.612828 1.068961 -1.009321 19 8 0 -2.733893 -0.270302 -0.284672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651065 0.9800674 0.8639128 ********************************************************************** 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 -- -1.17488 -1.11398 -1.04102 -1.01048 -0.99283 Alpha occ. eigenvalues -- -0.90437 -0.86734 -0.80176 -0.78430 -0.71285 Alpha occ. eigenvalues -- -0.64622 -0.64048 -0.61299 -0.60076 -0.56067 Alpha occ. eigenvalues -- -0.54964 -0.53122 -0.52525 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47776 -0.47413 -0.45597 -0.43657 -0.41084 Alpha occ. eigenvalues -- -0.40023 -0.38629 -0.36634 -0.32433 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01386 0.03074 0.04617 Alpha virt. eigenvalues -- 0.05558 0.11175 0.11457 0.12665 0.13097 Alpha virt. eigenvalues -- 0.13532 0.14638 0.18446 0.18836 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20263 0.20498 0.20580 0.20899 Alpha virt. eigenvalues -- 0.21124 0.21381 0.21588 0.21766 0.22625 Alpha virt. eigenvalues -- 0.22681 0.23121 0.26577 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17488 -1.11398 -1.04102 -1.01048 -0.99283 1 1 C 1S 0.19181 -0.22666 0.03531 0.32535 -0.27066 2 1PX -0.00323 -0.02631 -0.00754 -0.05056 -0.03505 3 1PY -0.08139 0.06156 0.03512 -0.13575 0.00533 4 1PZ -0.05934 0.06798 -0.05444 0.05998 0.03369 5 2 H 1S 0.04646 -0.06483 0.01627 0.11318 -0.11186 6 3 C 1S 0.22266 -0.32566 0.17637 -0.07258 -0.27393 7 1PX -0.05905 0.01477 -0.15976 -0.05489 -0.11661 8 1PY -0.08889 0.08000 -0.00107 0.02272 -0.02584 9 1PZ 0.00382 0.00128 -0.10516 0.16038 -0.10223 10 4 C 1S 0.15921 -0.29673 -0.21345 -0.32551 -0.26865 11 1PX -0.07402 0.06128 -0.08514 -0.13131 -0.07631 12 1PY -0.00925 -0.00192 0.11443 -0.01285 -0.17307 13 1PZ 0.01952 -0.01740 -0.01831 0.06993 0.01987 14 5 C 1S 0.18042 -0.25092 -0.39764 -0.11011 0.27654 15 1PX -0.06388 0.00892 -0.05188 -0.14821 -0.02911 16 1PY 0.04675 -0.06064 0.05824 -0.01230 -0.18080 17 1PZ 0.00788 0.00081 0.00241 0.08054 0.01130 18 6 C 1S 0.28242 -0.14386 -0.20819 0.25206 0.20614 19 1PX -0.01908 -0.09732 -0.08574 -0.03620 0.06453 20 1PY 0.08814 -0.05442 0.02952 0.08443 -0.06840 21 1PZ -0.04881 -0.01665 0.00570 0.09622 -0.06273 22 7 C 1S 0.21979 -0.17919 -0.07500 0.44132 -0.09962 23 1PX 0.02100 -0.05279 -0.02045 0.02671 -0.01942 24 1PY 0.00473 -0.03900 0.05331 0.04913 -0.12500 25 1PZ -0.10014 0.05904 0.01434 -0.05539 -0.00815 26 8 H 1S 0.05922 -0.04574 -0.03106 0.16766 -0.03116 27 9 C 1S 0.05280 -0.11036 -0.32621 -0.15154 0.31594 28 1PX -0.02880 0.03204 0.06477 -0.01058 -0.08160 29 1PY 0.03307 -0.05993 -0.10815 -0.05678 0.05421 30 1PZ 0.00518 -0.00542 -0.01442 0.01595 0.01908 31 10 H 1S 0.01855 -0.03360 -0.11819 -0.04116 0.13777 32 11 H 1S 0.01404 -0.03965 -0.12371 -0.08239 0.10196 33 12 C 1S 0.04093 -0.13489 -0.18210 -0.35947 -0.30127 34 1PX -0.03464 0.07584 0.05055 0.09916 0.09123 35 1PY -0.00746 0.01703 0.05140 0.03616 -0.02265 36 1PZ 0.00995 -0.02304 -0.02729 -0.02407 -0.02807 37 13 H 1S 0.01162 -0.04425 -0.08566 -0.14382 -0.09388 38 14 H 1S 0.01300 -0.04653 -0.05213 -0.13502 -0.13516 39 15 H 1S 0.05723 -0.10946 0.06977 -0.05342 -0.13519 40 16 H 1S 0.08826 -0.03355 -0.09782 0.09591 0.10442 41 17 S 1S 0.52272 0.27357 0.01950 -0.04689 0.11108 42 1PX -0.08343 -0.28346 0.07688 0.04413 0.16376 43 1PY 0.10756 0.00356 0.14176 -0.07035 0.05700 44 1PZ 0.16704 0.05739 -0.05567 0.06083 -0.00882 45 1D 0 -0.02315 -0.02163 -0.00836 0.01754 -0.00104 46 1D+1 -0.01767 -0.03895 -0.00027 0.01643 0.01567 47 1D-1 -0.00384 -0.00046 0.00077 -0.00054 -0.01257 48 1D+2 0.03956 0.04548 -0.02101 -0.00599 -0.02508 49 1D-2 0.00324 -0.01219 0.02173 -0.00748 0.01315 50 18 O 1S 0.30162 -0.20401 0.59884 -0.29454 0.33317 51 1PX 0.00406 -0.12758 0.06056 -0.04024 -0.06330 52 1PY -0.10057 -0.02784 -0.02213 0.01390 -0.10098 53 1PZ 0.11684 -0.09064 0.11237 -0.01404 -0.01495 54 19 O 1S 0.39405 0.49875 -0.10805 -0.10984 -0.21246 55 1PX 0.22871 0.20498 -0.02709 -0.02816 -0.02794 56 1PY -0.01120 -0.02728 0.02794 -0.00670 0.01512 57 1PZ -0.05393 -0.07615 0.00412 0.02953 0.01722 6 7 8 9 10 O O O O O Eigenvalues -- -0.90437 -0.86734 -0.80176 -0.78430 -0.71285 1 1 C 1S 0.24752 0.24676 0.21676 -0.10085 0.25159 2 1PX 0.04006 -0.11786 0.02911 -0.04022 0.01304 3 1PY 0.09002 -0.10045 0.04747 -0.15622 0.19328 4 1PZ -0.07388 0.19261 0.01276 0.10986 0.00843 5 2 H 1S 0.12960 0.13149 0.12288 -0.08557 0.21843 6 3 C 1S 0.29256 -0.28868 -0.08233 -0.18966 -0.09894 7 1PX -0.07891 -0.10305 0.06622 0.00960 -0.18827 8 1PY 0.08117 0.01611 -0.10109 -0.16907 0.10944 9 1PZ 0.05311 0.04181 0.22011 -0.08943 0.13373 10 4 C 1S -0.12505 -0.10436 0.13881 0.22590 -0.20159 11 1PX -0.15748 0.24778 -0.08036 -0.08793 0.09505 12 1PY -0.01076 -0.03840 -0.12906 -0.22673 -0.13857 13 1PZ 0.05347 -0.05087 0.06761 0.05674 0.02918 14 5 C 1S 0.11746 -0.10167 0.10426 0.23467 0.22379 15 1PX 0.14690 0.18730 0.07829 0.05635 -0.16085 16 1PY -0.16512 -0.12654 0.14484 0.24233 -0.06183 17 1PZ -0.02584 -0.02678 -0.09040 -0.00981 0.07140 18 6 C 1S -0.27654 -0.22344 -0.27470 -0.11300 0.12887 19 1PX 0.08635 -0.05708 0.04168 0.16738 0.20626 20 1PY -0.04258 0.05864 0.09558 0.10471 -0.14097 21 1PZ -0.00678 0.11292 -0.21476 0.10674 -0.12250 22 7 C 1S -0.10844 0.31969 -0.17885 0.16368 -0.22787 23 1PX 0.03162 -0.02416 0.05200 0.03119 0.09246 24 1PY 0.16094 0.17493 0.23455 0.00430 0.12048 25 1PZ 0.03003 0.09933 -0.03013 0.06471 -0.08690 26 8 H 1S -0.06113 0.17657 -0.14299 0.09853 -0.19447 27 9 C 1S 0.37989 0.24341 -0.05592 -0.21322 -0.22150 28 1PX -0.01245 0.06669 0.01653 -0.02806 -0.19172 29 1PY 0.01922 -0.01915 0.07806 0.16691 0.16836 30 1PZ 0.00499 -0.01472 -0.02986 0.00420 0.05550 31 10 H 1S 0.16840 0.10803 -0.07567 -0.18205 -0.15611 32 11 H 1S 0.16313 0.15442 -0.01645 -0.12153 -0.21813 33 12 C 1S -0.31387 0.27814 -0.15253 -0.18020 0.19340 34 1PX 0.02448 0.06895 -0.06561 -0.11167 0.22106 35 1PY 0.00468 -0.03311 -0.06346 -0.10635 0.00407 36 1PZ -0.00507 -0.01063 0.03677 0.04607 -0.04627 37 13 H 1S -0.13010 0.17310 -0.07900 -0.10100 0.18434 38 14 H 1S -0.13676 0.12218 -0.12070 -0.16553 0.14047 39 15 H 1S 0.14694 -0.13493 -0.11571 -0.16323 -0.03235 40 16 H 1S -0.11357 -0.09663 -0.22226 -0.11513 0.07222 41 17 S 1S -0.20611 -0.03159 0.33901 -0.31875 -0.13037 42 1PX -0.16891 -0.03470 0.10894 -0.10087 -0.00106 43 1PY -0.01805 0.13271 0.11666 0.06660 -0.01450 44 1PZ -0.03890 -0.08158 -0.07730 -0.07570 -0.00506 45 1D 0 -0.01038 -0.01008 -0.01473 -0.01359 -0.00693 46 1D+1 -0.02126 -0.01481 0.00220 -0.01821 0.00637 47 1D-1 0.01633 -0.00041 -0.00560 0.00821 -0.00364 48 1D+2 0.02559 -0.01899 -0.02350 0.01425 0.00062 49 1D-2 -0.01055 0.01614 0.02071 0.00411 -0.00955 50 18 O 1S -0.02144 0.25538 -0.15783 0.17979 0.10770 51 1PX 0.11493 -0.15461 -0.21123 0.02757 -0.07186 52 1PY 0.16575 -0.06512 -0.29352 0.04054 0.08594 53 1PZ 0.07873 -0.06882 -0.03695 -0.06874 -0.00423 54 19 O 1S 0.27962 0.00275 -0.28133 0.32048 0.14416 55 1PX -0.01296 -0.00863 0.08986 -0.11363 -0.08424 56 1PY -0.00524 0.03296 0.03137 0.02773 0.00525 57 1PZ -0.02138 -0.01556 -0.04906 0.00226 0.01445 11 12 13 14 15 O O O O O Eigenvalues -- -0.64622 -0.64048 -0.61299 -0.60076 -0.56067 1 1 C 1S -0.08082 -0.02121 -0.14432 0.08249 -0.01885 2 1PX -0.01886 -0.14122 -0.00190 -0.15209 0.05485 3 1PY -0.25482 0.08189 -0.20251 -0.09749 0.26836 4 1PZ -0.24397 0.09867 0.04135 0.27677 0.13543 5 2 H 1S -0.25745 0.07505 -0.16998 0.09498 0.19142 6 3 C 1S 0.00129 0.01548 0.11540 -0.14869 0.06309 7 1PX -0.24980 -0.19419 0.13693 0.00343 0.13988 8 1PY -0.17622 0.15806 0.02785 -0.27332 -0.03246 9 1PZ 0.03751 -0.22152 -0.12648 -0.24273 -0.03654 10 4 C 1S -0.14627 -0.03728 -0.15432 0.07439 -0.02422 11 1PX -0.08629 0.07298 -0.19168 -0.06771 -0.32716 12 1PY -0.15573 -0.23915 0.13148 0.10560 -0.12325 13 1PZ 0.03773 -0.07771 0.00181 -0.14006 0.04716 14 5 C 1S -0.03341 0.10616 0.17844 -0.05508 0.01201 15 1PX 0.01946 0.18527 -0.07055 -0.20642 -0.07868 16 1PY 0.11675 0.02083 -0.18756 -0.01666 0.23586 17 1PZ -0.02896 -0.15180 0.04178 -0.07825 -0.08265 18 6 C 1S -0.04929 -0.08057 -0.19601 0.00031 0.02595 19 1PX -0.01575 -0.17606 0.24383 0.01999 0.00447 20 1PY 0.29235 -0.02219 0.11289 -0.09228 -0.05141 21 1PZ -0.04950 -0.10090 -0.06214 -0.31711 -0.05833 22 7 C 1S -0.00909 0.06709 0.14928 -0.06412 -0.01153 23 1PX 0.06451 -0.16357 0.00813 0.01545 -0.09706 24 1PY 0.02454 0.03260 0.06244 0.32757 -0.13360 25 1PZ -0.28192 0.16000 0.17333 0.02193 0.27053 26 8 H 1S -0.18470 0.16319 0.16281 -0.07898 0.21236 27 9 C 1S 0.04506 -0.08469 -0.02521 0.02958 0.00249 28 1PX 0.16140 0.00358 -0.26627 -0.08169 0.26351 29 1PY -0.03445 0.27744 0.13849 -0.23084 -0.07142 30 1PZ -0.06142 -0.07022 0.08244 -0.01777 -0.13973 31 10 H 1S -0.00271 -0.21476 -0.03523 0.16854 -0.03112 32 11 H 1S 0.13955 -0.02408 -0.19695 -0.03153 0.21424 33 12 C 1S 0.10070 -0.01944 0.06202 0.01615 -0.00053 34 1PX 0.30199 0.03542 0.20732 -0.11139 0.36053 35 1PY -0.06296 -0.18026 0.28921 0.10687 -0.01682 36 1PZ -0.07528 -0.02306 -0.11606 -0.05774 -0.12439 37 13 H 1S 0.22987 0.08202 0.01244 -0.09276 0.21529 38 14 H 1S 0.07577 -0.10247 0.26603 0.05713 0.08299 39 15 H 1S -0.15537 0.10991 0.12890 -0.19678 0.04786 40 16 H 1S -0.19898 -0.01734 -0.22273 -0.00961 0.03227 41 17 S 1S -0.06090 0.17612 0.11837 0.01156 0.01950 42 1PX 0.04087 -0.05567 -0.04522 0.10707 0.14819 43 1PY -0.01335 -0.23176 0.05851 -0.23105 0.01217 44 1PZ 0.13312 0.12981 -0.13750 0.10372 -0.06204 45 1D 0 0.01130 0.02155 -0.02216 0.01219 -0.00337 46 1D+1 0.01377 0.00061 -0.01156 0.01214 0.00842 47 1D-1 0.02061 0.01047 0.01224 -0.00755 -0.01557 48 1D+2 0.00895 0.03303 0.02010 0.02770 -0.01295 49 1D-2 0.00079 -0.02295 0.00267 0.00113 0.01939 50 18 O 1S -0.14372 -0.06255 -0.09035 -0.00966 -0.03547 51 1PX 0.12867 0.23511 0.06239 0.33730 0.08867 52 1PY 0.02747 0.27169 -0.08158 0.01521 -0.21969 53 1PZ 0.26932 0.14111 -0.02523 0.01773 -0.09521 54 19 O 1S 0.03746 -0.22973 -0.08799 0.08805 0.15115 55 1PX -0.01648 0.20684 0.08618 -0.06668 -0.18628 56 1PY 0.00541 -0.13541 0.02618 -0.13334 0.02417 57 1PZ 0.07672 -0.00762 -0.12821 0.09226 0.04916 16 17 18 19 20 O O O O O Eigenvalues -- -0.54964 -0.53122 -0.52525 -0.50995 -0.48440 1 1 C 1S -0.01418 -0.00041 -0.08146 -0.00270 -0.00238 2 1PX -0.06796 0.04634 -0.08774 -0.03907 -0.12810 3 1PY 0.05152 0.07534 0.09146 0.33326 -0.02212 4 1PZ -0.11609 -0.12077 0.03680 0.04172 0.16397 5 2 H 1S -0.01782 -0.00764 0.03185 0.22378 0.06333 6 3 C 1S 0.04490 0.05498 0.00861 -0.11903 -0.00561 7 1PX -0.07216 -0.19132 -0.02815 -0.14926 -0.07542 8 1PY -0.10163 -0.27268 0.32533 -0.08033 0.03180 9 1PZ 0.06551 0.09064 -0.09164 0.00018 -0.24268 10 4 C 1S -0.02437 0.07105 -0.01642 0.04712 -0.04966 11 1PX 0.04730 -0.02516 0.18453 -0.02951 0.08281 12 1PY 0.09348 -0.04154 -0.09304 -0.07173 0.05484 13 1PZ -0.10551 0.04048 -0.07976 0.04405 -0.19976 14 5 C 1S -0.00614 -0.03116 0.02984 0.07495 -0.01064 15 1PX 0.16495 -0.03370 -0.21759 -0.00903 -0.14990 16 1PY -0.24006 0.01955 0.06186 0.15924 -0.05128 17 1PZ -0.15032 0.07473 0.00560 0.05595 0.04931 18 6 C 1S -0.04103 -0.09100 -0.00876 0.00467 0.10064 19 1PX -0.23254 0.07784 0.15597 0.06449 0.21648 20 1PY -0.07121 -0.25122 0.30661 0.21305 -0.09156 21 1PZ -0.05104 0.11584 -0.20003 0.07046 0.07537 22 7 C 1S 0.00368 -0.02080 0.05593 -0.03257 -0.01581 23 1PX -0.19491 -0.07443 -0.08564 -0.09174 0.08937 24 1PY -0.02267 -0.06093 -0.05599 -0.23808 0.07769 25 1PZ 0.07352 0.26007 0.03403 0.01359 -0.06865 26 8 H 1S 0.11331 0.19092 0.08843 0.06134 -0.10256 27 9 C 1S 0.00187 -0.02924 -0.00658 0.02506 -0.01510 28 1PX -0.15917 -0.22958 -0.15497 0.06278 0.24591 29 1PY 0.27165 -0.24322 -0.29448 -0.08462 0.10768 30 1PZ -0.03802 0.16259 0.05749 0.03307 -0.12280 31 10 H 1S -0.14484 0.22848 0.22895 0.06007 -0.16680 32 11 H 1S -0.10241 -0.19847 -0.11151 0.03137 0.20115 33 12 C 1S -0.00013 0.03812 0.01394 0.00885 0.00258 34 1PX -0.11615 0.07871 -0.09200 -0.10866 -0.14046 35 1PY 0.09857 -0.24007 -0.25057 0.43793 -0.05463 36 1PZ -0.02871 0.03763 0.04056 -0.03129 -0.07372 37 13 H 1S -0.10681 0.16078 0.06115 -0.26484 -0.03538 38 14 H 1S 0.04281 -0.13652 -0.18066 0.28833 -0.05396 39 15 H 1S -0.07102 -0.22011 0.24072 -0.13902 0.06040 40 16 H 1S 0.05576 0.13346 -0.27532 -0.13310 0.07691 41 17 S 1S -0.06224 -0.00932 0.01779 -0.09102 -0.01098 42 1PX 0.25402 -0.12943 0.16094 -0.10836 -0.05422 43 1PY 0.15030 0.07935 0.11323 0.08544 0.26331 44 1PZ 0.15323 -0.09519 0.09818 0.16711 -0.15234 45 1D 0 0.01590 -0.04267 0.01978 0.00329 -0.04304 46 1D+1 0.01129 -0.01471 0.02275 -0.01962 0.03163 47 1D-1 -0.00048 0.02162 0.01192 0.02807 0.03546 48 1D+2 -0.06885 0.01438 -0.02645 0.01632 0.02217 49 1D-2 0.02305 0.01095 -0.02614 -0.02576 -0.05578 50 18 O 1S -0.14148 -0.10379 -0.07278 -0.01410 -0.17959 51 1PX -0.02379 0.06384 -0.10245 -0.06175 0.12480 52 1PY -0.28793 -0.08410 0.01600 0.15690 -0.11623 53 1PZ 0.27845 0.33577 0.06619 0.22214 0.26179 54 19 O 1S 0.21700 -0.09554 0.10062 -0.11043 -0.02540 55 1PX -0.24880 0.11849 -0.11056 0.22969 0.01747 56 1PY 0.16194 0.03420 0.17934 0.08155 0.41684 57 1PZ 0.30446 -0.17705 0.17087 0.06605 -0.31735 21 22 23 24 25 O O O O O Eigenvalues -- -0.47776 -0.47413 -0.45597 -0.43657 -0.41084 1 1 C 1S 0.03809 0.00883 -0.02928 -0.03598 -0.00460 2 1PX 0.03966 -0.05396 0.15854 -0.12578 -0.09836 3 1PY 0.26613 -0.00258 0.02512 -0.08190 0.07812 4 1PZ 0.08067 0.21020 0.08219 0.15655 -0.06832 5 2 H 1S 0.22879 0.09795 0.02083 0.00200 0.02882 6 3 C 1S -0.02213 0.00366 0.01187 -0.01515 -0.00734 7 1PX 0.00447 0.23744 0.04156 -0.04426 0.03820 8 1PY -0.10981 -0.06139 -0.10909 0.17025 -0.16437 9 1PZ -0.09359 -0.16004 0.01713 -0.18928 0.04436 10 4 C 1S -0.04483 0.04697 -0.06414 0.00831 0.02643 11 1PX 0.04068 -0.20535 0.15174 0.08809 0.00866 12 1PY 0.08700 0.03509 0.28906 -0.16698 0.17850 13 1PZ -0.09782 0.01776 0.20612 0.33123 0.29733 14 5 C 1S -0.04278 -0.02123 -0.01765 0.02196 -0.02319 15 1PX 0.11772 0.14507 -0.10848 0.27414 0.02938 16 1PY -0.16036 -0.02281 -0.16157 0.20869 -0.07993 17 1PZ 0.06042 0.00879 0.34830 0.31831 0.06102 18 6 C 1S 0.01605 -0.00877 -0.01047 -0.03206 0.06077 19 1PX -0.03879 -0.14733 0.26838 -0.09998 -0.16465 20 1PY 0.35181 -0.02429 0.02850 -0.10911 0.11501 21 1PZ 0.23854 0.14320 -0.10611 0.08700 -0.24506 22 7 C 1S 0.01895 -0.03723 -0.02085 -0.02039 -0.01191 23 1PX 0.06871 0.04126 0.11486 0.03218 -0.22467 24 1PY -0.29960 0.05657 -0.02158 0.13307 -0.00403 25 1PZ -0.22801 -0.16362 0.20478 -0.05521 -0.01607 26 8 H 1S -0.11703 -0.16331 0.09887 -0.09517 0.06679 27 9 C 1S 0.03329 0.00803 0.00305 -0.01223 0.02549 28 1PX -0.14532 -0.14379 0.24707 0.08276 -0.01118 29 1PY 0.09334 0.00565 0.17669 -0.05155 0.06956 30 1PZ 0.10714 0.10638 0.10806 0.36794 0.05464 31 10 H 1S 0.00272 0.05938 -0.17620 0.09239 -0.02757 32 11 H 1S -0.11215 -0.12188 0.16003 -0.06285 -0.00816 33 12 C 1S 0.01115 -0.02664 0.01385 -0.01784 0.00016 34 1PX -0.02450 0.19609 -0.00999 0.08272 0.10705 35 1PY -0.12451 -0.13118 -0.12171 0.16697 0.00576 36 1PZ -0.02290 -0.05120 0.25330 0.22806 0.29145 37 13 H 1S 0.05192 0.16588 0.06186 -0.07209 0.04802 38 14 H 1S -0.08848 -0.05793 -0.13918 0.10159 -0.03579 39 15 H 1S -0.07336 0.03909 -0.08124 0.16953 -0.14699 40 16 H 1S -0.16481 0.07938 -0.12109 0.11234 -0.08052 41 17 S 1S 0.07093 -0.14526 -0.01665 0.12894 0.06793 42 1PX 0.03060 -0.06803 0.02949 0.10813 0.04376 43 1PY -0.08788 0.22465 -0.02910 -0.00566 -0.06954 44 1PZ -0.14719 0.24528 0.17265 -0.07144 -0.00843 45 1D 0 -0.00893 0.03325 0.00580 0.00147 0.03429 46 1D+1 0.00797 -0.08131 -0.06252 0.01852 0.12057 47 1D-1 -0.00664 0.01837 0.00651 0.00046 0.01095 48 1D+2 0.03703 0.00352 0.00044 -0.04171 0.02173 49 1D-2 0.06632 -0.06107 0.03351 0.04149 -0.15688 50 18 O 1S -0.03659 0.00329 0.02060 -0.08658 0.03934 51 1PX 0.35973 0.05825 0.07293 0.09683 0.08208 52 1PY -0.24635 -0.01182 -0.05743 -0.15640 0.29687 53 1PZ -0.09443 -0.14283 0.09579 0.18012 -0.18329 54 19 O 1S 0.03171 -0.09381 -0.02047 0.05997 0.02144 55 1PX -0.11352 0.36705 0.17085 -0.19829 -0.16253 56 1PY -0.19969 0.34841 -0.13133 -0.03658 0.46012 57 1PZ -0.16403 0.31882 0.32113 0.01518 -0.31261 26 27 28 29 30 O O O O V Eigenvalues -- -0.40023 -0.38629 -0.36634 -0.32433 -0.01176 1 1 C 1S 0.07398 -0.00710 -0.02544 0.00428 0.02501 2 1PX 0.16807 0.54892 -0.03760 -0.19921 0.04169 3 1PY -0.04290 -0.07828 -0.00536 0.03851 0.00036 4 1PZ -0.22885 0.27549 0.06858 -0.04217 -0.02488 5 2 H 1S -0.10911 0.02393 0.01774 0.03507 0.00937 6 3 C 1S -0.01211 -0.02827 -0.01529 0.01751 0.03198 7 1PX -0.21284 -0.02876 0.01291 -0.06659 -0.09837 8 1PY 0.09000 -0.00663 0.07751 -0.08652 -0.03557 9 1PZ 0.14837 -0.02967 -0.04709 -0.07830 -0.08927 10 4 C 1S -0.08339 -0.01110 -0.02193 0.03798 0.00104 11 1PX 0.19910 0.02631 0.13516 -0.03692 -0.10056 12 1PY -0.20915 -0.04913 0.00790 0.06637 -0.05369 13 1PZ -0.02505 0.02467 0.35345 0.06180 -0.35698 14 5 C 1S 0.01924 -0.05238 0.01286 0.00405 -0.01084 15 1PX 0.00470 0.09756 -0.12778 -0.07445 -0.13678 16 1PY 0.08484 -0.00798 -0.01545 -0.02616 -0.05383 17 1PZ -0.00465 -0.15520 -0.34790 -0.06962 -0.37872 18 6 C 1S -0.03647 -0.00636 0.01490 -0.10615 0.04899 19 1PX 0.05240 -0.13388 -0.00430 0.21792 -0.07266 20 1PY -0.08032 0.04755 0.00004 -0.06920 0.01761 21 1PZ 0.00188 0.00668 0.04905 0.32563 -0.10434 22 7 C 1S 0.00329 0.01316 0.01709 0.02281 0.03014 23 1PX 0.06008 0.53383 0.00410 -0.03829 0.06757 24 1PY -0.02087 -0.11900 -0.00772 -0.04635 -0.05245 25 1PZ 0.10723 0.18252 -0.05860 -0.10305 -0.00768 26 8 H 1S 0.07411 -0.02890 -0.03966 -0.05217 0.00564 27 9 C 1S -0.02221 0.01379 -0.00076 -0.00629 0.00109 28 1PX 0.03170 -0.11169 -0.18710 -0.05854 0.18795 29 1PY -0.06340 -0.01039 -0.07199 -0.02399 0.06458 30 1PZ 0.00403 -0.09729 -0.47574 -0.20410 0.47612 31 10 H 1S 0.03086 0.02920 0.00676 -0.01455 0.00282 32 11 H 1S 0.00313 -0.05663 -0.00253 0.01803 -0.00309 33 12 C 1S 0.02737 -0.00198 0.00208 0.00205 0.00790 34 1PX -0.11631 0.00901 0.11426 0.03836 0.11789 35 1PY 0.09356 0.02803 0.08856 0.01042 0.08252 36 1PZ 0.00710 0.01961 0.48214 0.11324 0.48857 37 13 H 1S -0.12082 -0.01859 -0.01445 0.01701 0.00018 38 14 H 1S 0.06788 0.02049 0.00606 -0.00908 -0.00228 39 15 H 1S -0.01523 -0.02387 0.07691 -0.06629 -0.01395 40 16 H 1S 0.02875 -0.00415 0.02493 0.02925 0.01767 41 17 S 1S 0.04298 0.14365 -0.16270 0.35775 -0.06035 42 1PX 0.06352 0.08238 -0.05409 0.01177 0.01368 43 1PY -0.01327 -0.07436 0.10542 -0.15041 0.15540 44 1PZ -0.05511 0.02455 0.05130 -0.42056 -0.21827 45 1D 0 0.02936 0.02849 -0.05009 0.10050 0.02097 46 1D+1 -0.07148 0.05802 -0.03223 -0.07746 -0.02999 47 1D-1 0.01161 0.02401 -0.01588 0.08282 -0.01501 48 1D+2 0.04901 -0.03820 0.05175 -0.12644 0.04743 49 1D-2 -0.05897 -0.06756 0.06112 -0.03556 -0.01052 50 18 O 1S -0.00756 -0.00448 -0.00524 -0.05322 -0.06915 51 1PX 0.52086 -0.03918 0.11303 -0.05390 -0.08120 52 1PY -0.18653 0.20710 -0.22968 0.24906 0.05521 53 1PZ -0.40953 0.19319 0.07837 0.00676 -0.06021 54 19 O 1S 0.00903 0.02655 -0.02096 0.02250 0.02509 55 1PX 0.17993 -0.14049 0.12808 -0.08675 0.09076 56 1PY 0.30197 0.20986 -0.13531 0.11498 -0.08811 57 1PZ 0.16132 -0.00419 -0.08843 0.45288 0.06165 31 32 33 34 35 V V V V V Eigenvalues -- -0.00284 0.01386 0.03074 0.04617 0.05558 1 1 C 1S 0.02311 0.00345 0.03759 0.00128 0.02758 2 1PX -0.20289 0.44286 0.27754 0.19936 0.10035 3 1PY 0.04445 -0.06943 -0.03748 -0.03627 -0.00102 4 1PZ -0.13450 0.18130 0.05330 0.09235 -0.01860 5 2 H 1S -0.00113 0.00300 -0.02396 -0.00629 -0.00646 6 3 C 1S 0.04954 0.04456 -0.05250 -0.02637 0.03261 7 1PX -0.14514 -0.06636 0.14498 0.03533 -0.04709 8 1PY -0.06487 -0.05491 0.03115 0.02242 -0.04203 9 1PZ -0.12973 -0.08194 0.06958 0.03656 -0.08469 10 4 C 1S 0.02098 -0.04449 -0.02830 0.00115 -0.00337 11 1PX -0.04357 0.08158 -0.03223 0.00677 -0.11173 12 1PY 0.00420 -0.03211 -0.09124 0.00558 -0.09246 13 1PZ -0.07314 0.12208 -0.27077 0.01672 -0.45468 14 5 C 1S -0.02944 0.04744 0.06177 -0.02372 -0.02101 15 1PX 0.07241 -0.06089 -0.09162 0.02468 0.21653 16 1PY 0.00295 -0.00055 -0.01657 -0.01071 0.06017 17 1PZ 0.09396 0.08519 -0.02866 -0.05143 0.52204 18 6 C 1S -0.05093 0.07419 -0.14234 -0.11881 0.08291 19 1PX 0.10472 -0.13377 0.19330 0.18217 -0.07498 20 1PY -0.04874 0.03959 -0.07910 -0.07824 0.05598 21 1PZ 0.12716 -0.13474 0.27229 0.23596 -0.11725 22 7 C 1S -0.04567 -0.02549 -0.00675 0.00332 -0.03082 23 1PX 0.25555 -0.40433 -0.32318 -0.26222 -0.05598 24 1PY -0.00510 0.08991 0.07646 0.04000 0.05426 25 1PZ 0.16437 -0.15163 -0.12936 -0.11488 0.00797 26 8 H 1S 0.00874 0.02454 -0.01262 -0.02065 0.03236 27 9 C 1S 0.00173 -0.00207 -0.02817 -0.01009 0.00690 28 1PX -0.04879 -0.02111 0.04367 0.02013 -0.15640 29 1PY -0.01316 -0.01068 -0.02557 -0.00510 -0.04507 30 1PZ -0.11988 -0.05938 0.04997 0.02772 -0.38401 31 10 H 1S -0.00124 -0.00690 -0.00599 0.00126 -0.00074 32 11 H 1S -0.00552 0.01550 0.01924 -0.00464 -0.00533 33 12 C 1S 0.00316 0.01592 -0.00035 -0.00372 -0.00168 34 1PX 0.02359 -0.05411 0.06416 0.00192 0.09471 35 1PY 0.01776 -0.02621 0.04092 -0.00050 0.05963 36 1PZ 0.09229 -0.12443 0.24558 -0.01628 0.34471 37 13 H 1S 0.00204 -0.01677 -0.00835 -0.00015 -0.00494 38 14 H 1S 0.00021 0.00642 0.00338 -0.00014 0.00381 39 15 H 1S -0.06100 -0.03805 0.00901 -0.03107 0.00888 40 16 H 1S 0.02732 0.03039 -0.02489 0.02625 -0.00865 41 17 S 1S 0.16502 0.03679 0.14576 0.02039 -0.08274 42 1PX 0.06392 -0.19164 -0.23885 0.67703 0.08132 43 1PY 0.49957 0.46080 -0.15711 0.05263 -0.08976 44 1PZ 0.36704 -0.24792 0.42427 0.07648 -0.14266 45 1D 0 0.04339 0.13746 -0.01689 -0.11601 -0.01197 46 1D+1 0.07411 0.05939 0.08623 -0.18922 -0.03485 47 1D-1 -0.06067 -0.02307 0.02772 0.06121 -0.01521 48 1D+2 0.00310 -0.00089 -0.18185 0.24789 0.03770 49 1D-2 0.02203 0.01822 0.06729 -0.08913 -0.02242 50 18 O 1S -0.14729 -0.09726 0.08226 -0.03732 -0.01749 51 1PX 0.04805 0.10422 0.08324 -0.01041 -0.12866 52 1PY 0.23271 0.15020 -0.06127 0.21864 -0.04336 53 1PZ -0.30101 -0.04441 0.03763 0.01481 -0.01369 54 19 O 1S -0.05332 -0.04493 -0.10653 0.14509 0.04522 55 1PX -0.25509 -0.08851 -0.27827 0.19923 0.12495 56 1PY -0.21331 -0.18889 0.11506 -0.08869 0.01592 57 1PZ -0.06507 0.14613 -0.04486 -0.19492 -0.00086 36 37 38 39 40 V V V V V Eigenvalues -- 0.11175 0.11457 0.12665 0.13097 0.13532 1 1 C 1S 0.05594 0.00728 0.12556 -0.11570 -0.16802 2 1PX -0.00785 -0.09853 0.20453 -0.01378 -0.10488 3 1PY 0.01196 0.07944 0.02052 -0.00530 -0.07825 4 1PZ -0.18058 -0.05736 -0.21483 0.22880 0.35278 5 2 H 1S 0.08909 -0.11238 0.02559 -0.04051 -0.00231 6 3 C 1S 0.03269 -0.24689 -0.31352 0.27087 0.01419 7 1PX 0.44393 0.31008 -0.25669 -0.20657 -0.27980 8 1PY -0.16131 0.31314 0.25701 -0.11300 0.15247 9 1PZ -0.09627 0.35219 -0.29085 0.05359 0.42630 10 4 C 1S -0.12517 -0.00866 0.12082 -0.23645 0.27885 11 1PX 0.27326 -0.06224 -0.17589 0.15307 -0.25624 12 1PY -0.18534 0.24261 0.44592 0.27933 -0.07348 13 1PZ -0.04210 -0.17250 0.03433 -0.05913 0.00100 14 5 C 1S -0.15597 0.09953 0.03324 0.04396 -0.31868 15 1PX 0.37716 0.05510 0.16372 0.30746 0.19195 16 1PY -0.01054 0.19596 0.20239 0.31849 -0.19286 17 1PZ -0.12707 -0.00359 -0.06268 -0.21577 -0.01021 18 6 C 1S 0.08299 0.07450 -0.09901 0.20767 0.10513 19 1PX 0.36850 -0.05381 0.13495 0.23726 0.27766 20 1PY -0.13820 0.14559 -0.17484 0.24695 -0.10464 21 1PZ -0.29230 0.05377 -0.19645 0.06942 -0.18116 22 7 C 1S 0.10553 -0.05247 0.13096 -0.13601 0.07287 23 1PX 0.03854 0.05858 -0.00553 -0.10701 -0.05877 24 1PY -0.14704 0.15187 -0.13145 0.18826 -0.15175 25 1PZ -0.17183 0.11883 -0.22107 0.13206 -0.08027 26 8 H 1S 0.08824 0.00058 0.08867 -0.01279 -0.07304 27 9 C 1S -0.04348 0.01574 0.01455 0.00985 0.04357 28 1PX 0.07844 -0.01982 -0.00613 0.05698 -0.00924 29 1PY -0.05165 0.04543 0.05141 0.07880 0.00268 30 1PZ -0.03588 -0.02146 -0.01754 -0.00812 -0.01567 31 10 H 1S 0.05262 0.05478 0.06442 0.15107 -0.04774 32 11 H 1S -0.11024 -0.01564 -0.03846 -0.12657 -0.05347 33 12 C 1S -0.05814 -0.02831 -0.03637 0.02623 -0.02786 34 1PX 0.11386 0.04986 0.00714 0.01158 -0.00141 35 1PY -0.00780 0.05923 0.07771 0.03479 -0.00678 36 1PZ -0.02921 0.05148 -0.04521 -0.02302 0.03882 37 13 H 1S -0.09100 0.06666 0.13950 0.00239 0.03404 38 14 H 1S 0.03913 -0.07530 -0.11144 -0.09523 0.06093 39 15 H 1S -0.02954 -0.11988 -0.02195 -0.05570 0.05935 40 16 H 1S 0.02569 0.09579 0.03192 0.15725 -0.05417 41 17 S 1S 0.01920 0.05447 -0.00858 -0.01965 0.01870 42 1PX -0.03444 -0.00381 -0.03022 -0.04303 -0.05609 43 1PY 0.07316 0.18494 -0.02907 -0.09165 0.04925 44 1PZ -0.03174 -0.11777 0.03751 0.02797 0.00153 45 1D 0 0.00295 0.12952 -0.06931 -0.03731 0.01726 46 1D+1 0.06185 0.06540 -0.00958 0.00905 0.06016 47 1D-1 0.02565 0.09464 -0.03492 -0.02522 -0.00827 48 1D+2 0.01959 0.11902 -0.04588 -0.03983 0.02743 49 1D-2 -0.04938 -0.05527 0.04447 0.04975 -0.01772 50 18 O 1S 0.03324 0.10322 -0.03675 -0.03184 0.02161 51 1PX 0.04923 0.33024 -0.02929 -0.12367 0.10961 52 1PY 0.07489 0.13354 -0.07020 -0.06443 -0.00308 53 1PZ 0.10890 0.27530 -0.02544 -0.14037 -0.01208 54 19 O 1S -0.00903 -0.00549 -0.00797 -0.00489 -0.01637 55 1PX -0.01085 -0.01809 -0.01122 0.00509 -0.02541 56 1PY -0.03628 -0.07223 0.02314 0.03824 -0.01479 57 1PZ 0.03685 0.04769 -0.00055 0.00099 0.03055 41 42 43 44 45 V V V V V Eigenvalues -- 0.14638 0.18446 0.18836 0.19456 0.19810 1 1 C 1S 0.08957 0.24072 -0.23976 -0.00272 -0.09508 2 1PX 0.14761 -0.06209 0.02510 -0.00812 0.00453 3 1PY 0.15928 -0.33970 0.12187 -0.03440 0.00538 4 1PZ -0.22380 -0.00770 -0.04419 0.01639 0.01847 5 2 H 1S -0.11509 0.07680 0.13129 0.02495 0.06169 6 3 C 1S -0.20018 -0.31473 -0.03528 0.09632 -0.05716 7 1PX -0.01617 -0.02863 0.00963 0.03297 -0.12281 8 1PY 0.05639 -0.32030 -0.11991 0.06628 -0.12400 9 1PZ -0.23034 0.07139 0.09278 -0.01584 0.09607 10 4 C 1S 0.25912 -0.06741 -0.19919 0.13988 0.34000 11 1PX -0.10225 -0.02208 -0.17494 0.22416 0.36346 12 1PY -0.16202 0.05194 -0.09117 -0.02420 0.11500 13 1PZ 0.12723 -0.00983 0.04105 -0.06417 -0.12387 14 5 C 1S -0.34134 -0.07092 -0.11772 -0.36091 0.13243 15 1PX 0.04376 -0.02406 -0.11319 -0.28085 -0.01195 16 1PY -0.21463 0.12899 0.10992 0.37158 -0.12843 17 1PZ -0.07030 -0.01401 0.05324 0.05998 0.02519 18 6 C 1S 0.26788 0.05085 -0.34763 0.00884 -0.18220 19 1PX 0.18387 0.01911 0.08350 0.01157 -0.00961 20 1PY 0.31793 0.02615 0.21355 -0.10050 0.16917 21 1PZ 0.13517 0.05807 -0.17763 -0.00875 -0.06935 22 7 C 1S -0.16387 -0.33611 0.14667 0.03388 0.03647 23 1PX -0.03102 -0.08771 0.10548 -0.02524 0.02720 24 1PY 0.38373 -0.25091 0.09175 -0.04978 0.00934 25 1PZ 0.13886 0.10062 -0.18938 0.00622 -0.03065 26 8 H 1S 0.12897 0.09594 0.10035 -0.05257 0.00331 27 9 C 1S 0.08625 0.05869 0.05318 0.22505 -0.06843 28 1PX -0.02947 -0.04201 -0.13396 -0.31955 -0.03698 29 1PY 0.05014 0.13182 0.15368 0.45341 -0.20810 30 1PZ 0.04197 0.00179 0.02581 0.07251 0.04028 31 10 H 1S -0.06525 0.06703 0.02339 0.10131 -0.17071 32 11 H 1S -0.03608 -0.01569 0.09212 0.14743 0.12291 33 12 C 1S -0.06633 0.00983 0.11641 -0.09245 -0.18691 34 1PX 0.03907 -0.05314 -0.24259 0.25974 0.45423 35 1PY -0.03325 0.00781 -0.09580 -0.02460 0.18235 36 1PZ -0.03609 0.01629 0.08809 -0.06022 -0.14795 37 13 H 1S -0.00636 0.04232 0.02091 -0.15481 -0.07357 38 14 H 1S 0.09247 -0.02025 0.07867 0.02868 -0.17100 39 15 H 1S 0.05558 0.54777 0.14215 -0.13344 0.19268 40 16 H 1S 0.10716 -0.03819 0.53123 -0.08839 0.28855 41 17 S 1S -0.01126 0.00330 0.00111 0.00776 -0.00495 42 1PX -0.02138 -0.00045 -0.00351 -0.00342 0.00357 43 1PY -0.04700 0.01684 -0.00235 0.00188 -0.00213 44 1PZ -0.02334 -0.00218 0.02685 0.00408 0.01608 45 1D 0 -0.00138 0.08224 -0.01852 -0.07859 0.05338 46 1D+1 0.02659 0.06184 0.01091 -0.01326 -0.04316 47 1D-1 0.03163 0.08651 0.12088 -0.06326 0.09583 48 1D+2 0.00163 0.04473 0.00970 -0.00193 -0.01144 49 1D-2 0.04264 -0.10744 0.01473 0.05288 0.02275 50 18 O 1S -0.00896 0.00733 0.00603 -0.00193 -0.00510 51 1PX -0.03103 0.02551 0.00760 -0.00003 0.00415 52 1PY -0.03314 0.01878 0.02376 0.01251 -0.00264 53 1PZ 0.01464 0.02678 -0.01300 -0.00452 -0.02893 54 19 O 1S 0.00169 -0.00048 -0.00529 -0.00363 -0.00044 55 1PX 0.01618 -0.00247 -0.01472 -0.00705 -0.00756 56 1PY 0.01791 -0.03264 -0.00140 0.01585 -0.00089 57 1PZ 0.01050 0.00341 -0.00475 0.00948 -0.02106 46 47 48 49 50 V V V V V Eigenvalues -- 0.20263 0.20498 0.20580 0.20899 0.21124 1 1 C 1S 0.17108 -0.09518 0.01148 -0.18418 -0.11675 2 1PX -0.06680 0.06483 -0.02137 0.01319 -0.02610 3 1PY -0.26138 0.23481 -0.07303 0.15076 -0.02236 4 1PZ 0.03493 -0.05878 0.01873 -0.00883 0.06996 5 2 H 1S 0.04950 -0.07428 0.03893 0.02705 0.06551 6 3 C 1S 0.04232 -0.09896 0.12067 -0.07057 0.05183 7 1PX 0.08220 -0.02169 0.05900 0.00815 -0.05510 8 1PY 0.13472 -0.20207 0.04769 -0.17455 0.04973 9 1PZ -0.03249 0.03896 -0.04448 0.13796 0.05840 10 4 C 1S -0.00363 -0.02572 -0.07216 -0.02160 0.00377 11 1PX -0.02622 0.03700 0.01906 0.02670 -0.00117 12 1PY -0.03222 -0.00460 -0.13155 -0.04680 0.07837 13 1PZ 0.00613 -0.00540 0.02259 -0.01465 -0.02081 14 5 C 1S 0.02294 0.00652 -0.10337 -0.02844 0.06280 15 1PX 0.02164 0.00475 0.06956 -0.00742 -0.00874 16 1PY -0.05896 0.03019 0.06250 0.01849 0.03161 17 1PZ 0.00522 -0.00820 -0.04599 0.00072 -0.01676 18 6 C 1S -0.09277 0.00334 0.08083 0.13567 0.00171 19 1PX 0.02986 0.01536 0.06346 -0.07123 -0.04265 20 1PY 0.17203 -0.09398 -0.00878 -0.16401 -0.07912 21 1PZ -0.03406 0.08190 0.00826 0.01983 0.13122 22 7 C 1S -0.21471 0.27348 -0.10227 0.01576 -0.27319 23 1PX -0.06009 -0.03261 0.00540 0.13427 0.18585 24 1PY -0.21809 0.13921 -0.00742 0.21077 0.14617 25 1PZ 0.05460 0.08000 -0.03296 -0.19500 -0.38317 26 8 H 1S 0.04517 -0.24965 0.10391 0.23691 0.58817 27 9 C 1S -0.01953 -0.02383 -0.01233 0.00743 0.03683 28 1PX -0.05383 -0.04821 -0.34359 0.03807 -0.03029 29 1PY -0.10924 0.00203 -0.13005 0.06995 -0.08440 30 1PZ 0.03184 0.01807 0.15720 -0.02315 0.02878 31 10 H 1S -0.11464 0.00078 -0.25689 0.07993 -0.10987 32 11 H 1S 0.07869 0.06149 0.35397 -0.05567 0.02483 33 12 C 1S -0.00731 -0.00987 -0.03408 0.02397 0.05887 34 1PX -0.03657 -0.03595 -0.22167 -0.03904 0.10810 35 1PY -0.00326 0.13166 0.40036 0.19052 -0.14323 36 1PZ 0.01286 -0.01462 -0.01265 -0.01793 -0.00164 37 13 H 1S 0.02598 0.11372 0.41608 0.13140 -0.20219 38 14 H 1S 0.02402 -0.11364 -0.28207 -0.18498 0.06039 39 15 H 1S -0.16375 0.23511 -0.13457 0.20140 -0.04303 40 16 H 1S 0.21339 -0.08651 -0.04931 -0.23996 -0.10783 41 17 S 1S 0.03833 0.02570 -0.01523 0.02908 0.00292 42 1PX -0.00578 -0.00601 -0.00154 0.00375 0.00599 43 1PY -0.01866 -0.01793 -0.00486 0.02801 -0.02270 44 1PZ -0.04618 -0.04299 0.01073 -0.01584 -0.00799 45 1D 0 -0.30803 -0.25806 0.05435 0.05341 -0.08861 46 1D+1 0.14358 0.47685 -0.00357 -0.31183 0.26897 47 1D-1 -0.30460 -0.38740 0.09203 -0.07946 -0.16415 48 1D+2 0.27338 0.28844 -0.09315 0.07136 0.09334 49 1D-2 0.52985 -0.14620 -0.17752 0.56743 -0.25236 50 18 O 1S -0.00426 -0.00028 0.00442 -0.00757 0.00724 51 1PX 0.01867 -0.00980 -0.02222 0.04360 -0.00701 52 1PY 0.10469 0.00795 -0.04208 0.13145 -0.04595 53 1PZ 0.01956 0.01704 -0.00948 0.01307 -0.00531 54 19 O 1S -0.01308 -0.00448 0.00530 -0.01022 0.00279 55 1PX -0.00815 0.02719 0.01119 -0.04252 0.02310 56 1PY 0.13766 0.00558 -0.04342 0.11273 -0.03323 57 1PZ 0.09132 0.14091 -0.01885 -0.03528 0.05707 51 52 53 54 55 V V V V V Eigenvalues -- 0.21381 0.21588 0.21766 0.22625 0.22681 1 1 C 1S 0.07956 0.01672 -0.38065 0.01193 -0.03154 2 1PX 0.00354 0.01326 0.08514 -0.01488 0.00426 3 1PY 0.17634 0.01353 -0.32493 0.03438 0.02153 4 1PZ 0.05645 -0.03447 -0.30299 0.04018 0.00139 5 2 H 1S -0.22104 -0.00469 0.67012 -0.05094 0.00654 6 3 C 1S -0.08050 -0.04140 -0.03119 0.02748 0.02206 7 1PX -0.02372 0.02633 -0.02272 0.01804 -0.03139 8 1PY -0.11228 -0.00258 0.06167 -0.04213 -0.01717 9 1PZ 0.02659 -0.01515 0.02537 0.02291 0.00038 10 4 C 1S -0.10806 -0.10905 -0.00235 0.01723 0.00267 11 1PX 0.00368 -0.15431 -0.01039 0.16379 0.02619 12 1PY 0.17780 -0.01893 0.07768 0.01507 0.01992 13 1PZ -0.02893 0.04334 -0.01887 -0.05302 -0.00873 14 5 C 1S 0.06223 -0.06259 0.02541 -0.01756 0.02436 15 1PX 0.16377 0.00003 0.05532 -0.13602 -0.00022 16 1PY 0.14482 0.13320 0.03134 0.14198 0.01533 17 1PZ -0.07978 -0.01169 -0.03573 0.03608 0.00888 18 6 C 1S 0.09601 0.02862 0.11812 -0.06375 0.07366 19 1PX 0.03035 0.02355 -0.00389 -0.03585 -0.08428 20 1PY -0.07885 -0.03042 -0.02639 0.00404 -0.08457 21 1PZ -0.03001 -0.02259 0.07778 -0.00822 0.00489 22 7 C 1S 0.08093 0.06501 0.05991 -0.00076 0.01615 23 1PX -0.00603 -0.03668 -0.04719 0.01788 0.02066 24 1PY 0.01553 -0.01649 0.15421 -0.01414 0.03284 25 1PZ 0.01463 0.06946 0.15037 -0.04154 -0.00479 26 8 H 1S -0.06384 -0.11323 -0.14086 0.03172 0.00641 27 9 C 1S -0.03471 0.38056 0.03047 0.45631 0.02018 28 1PX -0.30704 -0.03706 -0.03556 0.14654 0.01205 29 1PY -0.23028 -0.19423 -0.08425 -0.10333 -0.01736 30 1PZ 0.15169 0.04211 0.02832 -0.04255 -0.00632 31 10 H 1S -0.29366 -0.44143 -0.10109 -0.32569 -0.01776 32 11 H 1S 0.34249 -0.18797 0.01647 -0.45170 -0.02685 33 12 C 1S -0.13573 0.45926 -0.08552 -0.35221 -0.04548 34 1PX -0.03566 0.11263 -0.02084 -0.12418 -0.00521 35 1PY -0.33845 0.01801 -0.10376 0.02688 -0.00673 36 1PZ 0.06822 -0.03363 0.02629 0.02961 0.00220 37 13 H 1S -0.10221 -0.36166 0.01222 0.35250 0.03093 38 14 H 1S 0.39778 -0.36174 0.15342 0.23689 0.03622 39 15 H 1S 0.13308 0.03197 -0.02687 0.00269 -0.00127 40 16 H 1S -0.09895 -0.01253 -0.10824 0.05028 -0.11730 41 17 S 1S 0.00495 0.00182 0.00043 0.00509 -0.00459 42 1PX -0.00343 -0.00420 -0.00251 0.00000 0.01031 43 1PY 0.01478 0.00720 -0.00917 0.01206 0.04181 44 1PZ -0.00188 -0.00001 -0.00549 -0.00183 -0.02656 45 1D 0 0.06608 0.00300 0.09656 -0.09833 -0.44661 46 1D+1 -0.13988 -0.03641 0.01014 -0.06479 0.34397 47 1D-1 0.00339 0.04256 -0.02314 -0.09761 0.75769 48 1D+2 -0.01299 -0.01067 0.05532 -0.07906 0.01305 49 1D-2 0.14932 0.04452 0.02949 -0.07035 0.20767 50 18 O 1S -0.00617 0.00102 0.00538 -0.00233 -0.01534 51 1PX 0.00892 0.00709 0.00618 0.01467 -0.00171 52 1PY 0.03540 0.01302 -0.01130 0.01778 0.02817 53 1PZ 0.00588 0.00857 0.00660 0.00291 -0.08546 54 19 O 1S -0.00260 -0.00161 0.00066 -0.00230 0.00479 55 1PX -0.01412 -0.00548 0.00169 -0.00871 0.03465 56 1PY 0.02530 0.00465 0.00859 -0.00908 -0.02201 57 1PZ -0.02392 -0.00532 -0.00197 -0.00020 0.07223 56 57 V V Eigenvalues -- 0.23121 0.26577 1 1 C 1S 0.04563 0.00350 2 1PX 0.00397 0.00344 3 1PY 0.04025 -0.00244 4 1PZ 0.03636 -0.00121 5 2 H 1S -0.07168 0.00052 6 3 C 1S 0.09111 0.02845 7 1PX -0.04067 -0.02284 8 1PY 0.02131 0.00587 9 1PZ -0.09746 -0.03758 10 4 C 1S 0.00334 0.00326 11 1PX 0.03626 -0.00150 12 1PY -0.00820 0.00028 13 1PZ 0.00489 0.00219 14 5 C 1S -0.01591 0.00279 15 1PX -0.04877 0.01086 16 1PY 0.03932 -0.00547 17 1PZ 0.00441 0.00212 18 6 C 1S -0.08659 0.03908 19 1PX 0.04897 -0.03005 20 1PY -0.07828 0.01716 21 1PZ 0.03734 -0.03106 22 7 C 1S 0.02558 -0.00626 23 1PX 0.00312 0.00273 24 1PY -0.03911 0.00461 25 1PZ -0.03868 0.00707 26 8 H 1S 0.00230 0.00073 27 9 C 1S 0.08350 -0.00603 28 1PX 0.02050 -0.00094 29 1PY 0.00748 -0.00414 30 1PZ -0.00573 -0.00042 31 10 H 1S -0.04224 0.00129 32 11 H 1S -0.07472 0.00364 33 12 C 1S -0.05034 0.00020 34 1PX -0.01809 0.00056 35 1PY 0.01132 0.00035 36 1PZ -0.00084 -0.00054 37 13 H 1S 0.05333 -0.00045 38 14 H 1S 0.02906 -0.00003 39 15 H 1S -0.07236 -0.01467 40 16 H 1S 0.00347 -0.00766 41 17 S 1S -0.01989 0.06844 42 1PX 0.01014 -0.24334 43 1PY -0.10694 -0.02070 44 1PZ 0.06440 0.05228 45 1D 0 0.66752 -0.24009 46 1D+1 0.31244 -0.47027 47 1D-1 0.19576 0.14679 48 1D+2 0.49966 0.63181 49 1D-2 0.17567 -0.28135 50 18 O 1S 0.01361 0.01770 51 1PX -0.14009 -0.06736 52 1PY -0.12184 -0.08045 53 1PZ -0.02628 0.00577 54 19 O 1S 0.00583 -0.13305 55 1PX 0.01895 -0.32364 56 1PY 0.04823 0.02182 57 1PZ -0.01473 0.11328 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12567 2 1PX 0.00464 1.05459 3 1PY 0.06761 -0.00944 1.05697 4 1PZ 0.02251 0.01571 0.03821 1.03205 5 2 H 1S 0.58225 -0.07564 0.65380 0.42883 0.83069 6 3 C 1S 0.23694 0.16040 0.02718 -0.42246 -0.02254 7 1PX -0.18615 0.05190 -0.03828 0.32019 0.01354 8 1PY -0.03301 -0.01532 0.07665 0.04278 0.00779 9 1PZ 0.42251 0.32574 0.06345 -0.54915 -0.01398 10 4 C 1S -0.01027 -0.00800 0.00093 0.02252 0.02797 11 1PX 0.01051 0.00904 0.00134 -0.03102 -0.03333 12 1PY -0.01078 -0.00385 0.00462 0.02852 0.02785 13 1PZ 0.00391 0.03846 -0.01713 -0.00013 -0.00349 14 5 C 1S -0.01418 -0.04684 0.01515 -0.01157 0.00622 15 1PX 0.00679 0.06681 -0.01989 0.03071 -0.00452 16 1PY -0.00736 -0.00142 0.00001 0.00719 0.00406 17 1PZ -0.00664 -0.03536 0.00590 -0.00360 0.00564 18 6 C 1S -0.00168 0.01350 0.01249 0.00525 0.04310 19 1PX -0.00339 -0.04527 0.00021 -0.01624 -0.00591 20 1PY -0.01250 0.02815 0.02755 -0.00861 0.05776 21 1PZ -0.00143 -0.03636 0.02984 0.00220 0.05778 22 7 C 1S 0.31989 -0.13708 -0.46607 0.14785 -0.01571 23 1PX 0.14468 0.75478 -0.29743 0.34648 -0.01229 24 1PY 0.46526 -0.31359 -0.47341 0.16555 -0.00413 25 1PZ -0.13992 0.34916 0.12522 0.19224 0.00823 26 8 H 1S -0.01674 0.00316 0.02113 -0.00601 -0.00792 27 9 C 1S 0.00212 0.00947 -0.00142 0.00266 0.00396 28 1PX -0.00359 -0.01773 0.00370 -0.00714 -0.00526 29 1PY 0.00389 0.00846 -0.00299 0.00225 0.00270 30 1PZ -0.00259 -0.00869 0.00241 -0.00635 -0.00610 31 10 H 1S -0.00068 0.00491 -0.00070 0.00236 -0.00004 32 11 H 1S -0.00136 -0.01437 0.00304 -0.00458 0.00047 33 12 C 1S 0.01440 0.00189 0.00134 -0.02534 -0.00281 34 1PX -0.02773 -0.01059 -0.00383 0.04499 0.00737 35 1PY -0.00819 -0.01064 0.00043 0.01114 0.00115 36 1PZ -0.03539 -0.04752 -0.00021 0.04366 0.00874 37 13 H 1S -0.00623 -0.00203 0.00008 0.01273 0.00690 38 14 H 1S 0.00345 0.00285 -0.00110 -0.00529 -0.00256 39 15 H 1S -0.01741 -0.01004 -0.00147 0.02431 -0.00865 40 16 H 1S 0.03712 -0.01982 -0.04221 0.00986 -0.00843 41 17 S 1S -0.00637 -0.01100 0.00019 0.00806 0.01058 42 1PX -0.00101 0.04754 -0.00445 0.01052 0.00022 43 1PY -0.01607 -0.06075 -0.00174 0.00306 0.00290 44 1PZ -0.01663 0.11671 -0.01639 0.07269 0.00624 45 1D 0 0.00390 -0.01272 0.00333 -0.00993 0.00314 46 1D+1 -0.00826 0.02024 -0.00142 0.01919 0.00354 47 1D-1 -0.00083 -0.01745 0.00118 -0.00209 0.00440 48 1D+2 0.00550 0.02278 0.00293 -0.00657 -0.00129 49 1D-2 -0.00478 -0.01842 0.00124 0.00156 0.00152 50 18 O 1S 0.01267 0.04686 0.00332 -0.00380 0.00889 51 1PX 0.02748 0.02908 0.01255 -0.01907 0.02128 52 1PY -0.00618 -0.01431 -0.00161 0.00769 0.00379 53 1PZ -0.05746 -0.04306 -0.00320 0.07247 0.03413 54 19 O 1S 0.00253 0.00657 -0.00044 -0.00405 -0.00159 55 1PX 0.01215 0.00821 0.00089 -0.02324 -0.00657 56 1PY 0.00655 0.02979 -0.00008 -0.00086 0.00261 57 1PZ 0.00284 -0.04724 0.00384 -0.02075 -0.00051 6 7 8 9 10 6 3 C 1S 1.09977 7 1PX 0.07293 0.84778 8 1PY 0.08128 -0.00528 1.01807 9 1PZ 0.02846 -0.08967 -0.06500 0.87275 10 4 C 1S 0.23891 0.33698 -0.32422 -0.04991 1.11194 11 1PX -0.31629 -0.31489 0.37872 0.07612 -0.03101 12 1PY 0.29463 0.39342 -0.27536 -0.04553 0.00963 13 1PZ 0.03135 0.06531 -0.03144 0.12643 0.00466 14 5 C 1S -0.01071 -0.02096 0.01962 -0.00448 0.27776 15 1PX -0.00736 -0.00220 0.02469 -0.00125 0.14867 16 1PY -0.01280 -0.03403 0.02144 -0.00285 0.43124 17 1PZ 0.00163 0.00858 -0.00843 0.00083 -0.11294 18 6 C 1S -0.03835 0.02294 0.01806 0.00215 -0.01538 19 1PX 0.01137 -0.06308 -0.00174 -0.02744 -0.02558 20 1PY -0.02397 0.01853 -0.00530 -0.01478 -0.01058 21 1PZ 0.01632 -0.03305 -0.01872 -0.07052 0.01687 22 7 C 1S 0.00278 -0.00703 0.00203 -0.00756 -0.01610 23 1PX -0.01993 0.01723 0.01299 0.00587 -0.04312 24 1PY -0.00090 0.00749 0.00494 -0.02738 0.00914 25 1PZ -0.00156 0.01502 0.02485 0.02544 -0.00754 26 8 H 1S 0.04402 -0.02580 -0.00419 0.07637 0.00324 27 9 C 1S 0.01735 0.02681 -0.02393 -0.00143 -0.01140 28 1PX -0.00972 -0.01351 0.01323 0.00187 -0.00564 29 1PY 0.02271 0.03581 -0.02729 -0.00173 -0.02808 30 1PZ 0.00450 0.01596 -0.00800 0.00147 0.00609 31 10 H 1S -0.00706 -0.01064 0.01044 -0.00018 0.05340 32 11 H 1S 0.00443 0.00354 -0.00587 -0.00057 -0.01596 33 12 C 1S -0.01894 -0.01094 -0.00046 0.00846 0.33622 34 1PX 0.02336 0.02332 -0.02679 -0.00483 -0.48890 35 1PY -0.02535 -0.00207 0.00750 0.00318 -0.13382 36 1PZ -0.01479 0.02155 0.01918 0.00703 0.14897 37 13 H 1S 0.05510 0.06086 -0.05155 -0.01283 -0.00488 38 14 H 1S -0.02042 -0.01916 0.01934 0.00374 -0.00946 39 15 H 1S 0.55341 0.20263 0.74220 -0.23245 -0.01916 40 16 H 1S 0.01365 -0.00261 -0.00373 0.00196 0.03912 41 17 S 1S 0.04191 -0.06774 -0.01530 -0.06431 0.00178 42 1PX 0.02356 -0.01463 -0.00133 -0.01181 -0.01724 43 1PY 0.02527 0.05644 0.05011 0.01887 -0.00101 44 1PZ -0.02062 0.03353 0.00937 0.02639 -0.01300 45 1D 0 -0.00119 -0.00545 -0.00404 -0.00792 0.00576 46 1D+1 -0.00126 -0.00412 -0.00345 -0.00263 0.00174 47 1D-1 0.01524 -0.04431 -0.02358 -0.03099 0.00291 48 1D+2 0.00040 -0.00392 -0.00402 -0.00601 -0.01355 49 1D-2 0.00454 0.01358 0.00845 0.00581 -0.00583 50 18 O 1S 0.07329 -0.20467 -0.08861 -0.18069 0.00530 51 1PX 0.25751 -0.29282 -0.19993 -0.40291 -0.06072 52 1PY 0.07430 -0.15012 0.07061 -0.11236 0.04809 53 1PZ 0.26841 -0.47752 -0.19228 -0.26545 0.00504 54 19 O 1S 0.00097 0.00137 -0.00105 0.00269 -0.00326 55 1PX -0.00615 0.00607 -0.00782 0.00547 -0.00513 56 1PY 0.00999 -0.05359 -0.03456 -0.04190 -0.00188 57 1PZ -0.00182 -0.00314 0.00280 -0.00182 0.00779 11 12 13 14 15 11 1PX 0.97880 12 1PY -0.00668 0.97445 13 1PZ 0.00489 0.00729 0.98228 14 5 C 1S -0.13620 -0.43731 0.11281 1.08865 15 1PX 0.04294 -0.23058 0.10208 0.00445 0.92464 16 1PY -0.18403 -0.54462 0.17615 0.01122 -0.00392 17 1PZ 0.08602 0.19393 0.17774 -0.00709 0.01583 18 6 C 1S 0.00612 0.01785 -0.00279 0.24097 -0.40818 19 1PX 0.00927 0.04305 -0.00994 0.44727 -0.57709 20 1PY -0.00844 0.01572 0.00347 0.00813 -0.00239 21 1PZ -0.00855 -0.01885 -0.00191 -0.16437 0.28102 22 7 C 1S 0.01014 0.00153 -0.00817 -0.00167 -0.00040 23 1PX 0.05010 -0.04704 -0.00543 0.00535 -0.00659 24 1PY -0.00512 -0.00166 0.01104 -0.00121 -0.00210 25 1PZ 0.01681 -0.02294 0.00589 0.00994 -0.01955 26 8 H 1S -0.00169 -0.00035 0.00541 0.02685 -0.04009 27 9 C 1S 0.00103 0.01760 -0.00209 0.33575 0.27168 28 1PX 0.00200 -0.00480 0.00258 -0.28972 0.03106 29 1PY 0.01834 0.03322 -0.01213 0.43916 0.36727 30 1PZ -0.00405 -0.00492 0.00505 0.05899 0.31639 31 10 H 1S -0.01878 -0.07400 0.01694 -0.00726 -0.02046 32 11 H 1S 0.00504 0.02442 -0.00511 -0.00913 0.01487 33 12 C 1S 0.45986 0.11864 -0.14291 -0.01085 -0.00615 34 1PX -0.43539 -0.13257 0.39184 0.01305 0.00094 35 1PY -0.13733 0.11540 0.18193 0.02709 0.00003 36 1PZ 0.39491 0.17464 0.82390 -0.00120 0.00238 37 13 H 1S -0.00608 -0.01759 0.00497 -0.01697 -0.01039 38 14 H 1S -0.01555 0.01363 0.00060 0.05453 0.02796 39 15 H 1S 0.02810 -0.01826 -0.00939 0.03830 0.01639 40 16 H 1S -0.01770 -0.04997 0.00893 -0.00095 0.00399 41 17 S 1S -0.00601 0.00423 -0.00171 -0.01126 0.01546 42 1PX 0.01534 -0.02424 -0.01142 0.02914 -0.04940 43 1PY -0.01171 -0.00265 -0.02056 0.00542 0.00173 44 1PZ 0.02064 0.00122 0.01847 -0.00755 0.01663 45 1D 0 -0.00620 0.00614 0.00340 -0.01340 0.02205 46 1D+1 -0.00180 0.01014 0.00599 -0.00639 0.00151 47 1D-1 -0.00253 0.00399 0.00095 0.00214 -0.00249 48 1D+2 0.01418 -0.01393 -0.00387 0.01814 -0.03280 49 1D-2 0.00401 -0.00793 -0.00417 -0.00277 0.01144 50 18 O 1S -0.00007 0.01557 0.01922 -0.00708 0.00454 51 1PX 0.04767 -0.05992 -0.02894 -0.01557 0.02186 52 1PY -0.03770 0.04725 0.02130 0.01055 -0.00806 53 1PZ 0.00093 0.01060 0.01013 -0.01697 0.01027 54 19 O 1S 0.00319 -0.00621 -0.00350 0.01128 -0.01788 55 1PX 0.00622 -0.01230 -0.00587 0.03130 -0.04320 56 1PY 0.00614 -0.00251 0.00522 -0.01225 0.01132 57 1PZ -0.01163 0.00822 -0.00383 -0.00104 0.00558 16 17 18 19 20 16 1PY 0.94867 17 1PZ 0.00065 0.94773 18 6 C 1S -0.01188 0.14893 1.13460 19 1PX -0.02072 0.30437 -0.05400 1.06560 20 1PY 0.08376 -0.00052 -0.03807 0.01283 1.11652 21 1PZ 0.01475 0.06152 -0.03810 0.04252 -0.04856 22 7 C 1S 0.00064 0.00599 0.23476 -0.05364 0.33794 23 1PX 0.01922 0.03048 0.04928 0.16650 0.05201 24 1PY -0.00171 -0.01186 -0.31910 0.05297 -0.32998 25 1PZ -0.00263 -0.00705 -0.30897 0.10938 -0.37473 26 8 H 1S -0.00042 0.00366 -0.01821 0.00095 -0.01854 27 9 C 1S -0.41093 -0.05698 -0.01659 -0.01392 0.01657 28 1PX 0.36631 0.31929 0.03465 0.02723 0.00220 29 1PY -0.35509 0.02315 0.00261 -0.02227 -0.00135 30 1PZ 0.02043 0.82299 -0.00166 -0.02569 0.00408 31 10 H 1S -0.00254 0.01040 -0.01895 -0.02583 0.00067 32 11 H 1S 0.01723 -0.00681 0.05291 0.07693 -0.00723 33 12 C 1S -0.01073 0.00266 0.01766 0.03322 0.00211 34 1PX 0.02143 -0.00223 -0.02418 -0.04408 -0.00058 35 1PY 0.02826 -0.00274 -0.01121 -0.01617 0.00018 36 1PZ -0.00304 0.01349 -0.00006 0.00498 -0.00102 37 13 H 1S -0.02265 0.00673 0.00422 0.00579 0.00169 38 14 H 1S 0.07025 -0.01964 -0.00783 -0.01418 -0.00259 39 15 H 1S 0.04897 -0.01214 0.01292 0.00072 0.00329 40 16 H 1S -0.00957 0.00803 0.53731 -0.23553 -0.73411 41 17 S 1S -0.00023 0.00679 0.06595 -0.10464 0.05664 42 1PX 0.00947 -0.03269 0.17233 -0.12322 0.09749 43 1PY 0.01101 0.00710 -0.07946 0.09643 0.04484 44 1PZ 0.00038 -0.01090 0.32037 -0.40526 0.18693 45 1D 0 -0.00070 0.00057 0.00383 -0.02642 0.02029 46 1D+1 -0.00096 -0.00588 0.08647 -0.10127 0.06192 47 1D-1 -0.00134 0.00728 -0.04099 0.05557 0.00678 48 1D+2 0.00437 -0.00774 0.03393 -0.00599 0.03690 49 1D-2 0.00342 0.00501 -0.03422 0.03129 -0.00089 50 18 O 1S -0.00564 0.00146 0.01391 -0.02787 -0.00601 51 1PX -0.00114 0.00499 0.00076 -0.01021 0.01688 52 1PY 0.00080 0.01026 0.01915 -0.02152 0.03468 53 1PZ -0.01209 0.01047 -0.02873 0.03422 -0.01958 54 19 O 1S 0.00168 -0.00540 0.00737 0.00921 0.00087 55 1PX 0.00160 0.00959 -0.05716 0.09324 -0.04476 56 1PY -0.00607 -0.00569 0.02834 -0.03027 -0.01615 57 1PZ -0.00167 0.02087 -0.11887 0.12134 -0.05735 21 22 23 24 25 21 1PZ 1.10624 22 7 C 1S 0.32043 1.11026 23 1PX 0.14619 -0.02775 0.97530 24 1PY -0.41525 -0.01697 0.01576 0.95444 25 1PZ -0.24312 0.07451 -0.03638 -0.03593 1.02205 26 8 H 1S -0.02758 0.58247 -0.33514 -0.18519 0.68874 27 9 C 1S 0.00107 0.01550 -0.00374 -0.01574 -0.02149 28 1PX -0.03268 -0.02771 -0.00449 0.03181 0.03227 29 1PY 0.00159 0.00859 -0.01006 -0.00744 -0.01525 30 1PZ -0.04579 -0.03693 -0.03855 0.05054 0.03229 31 10 H 1S 0.00790 0.00199 0.00111 -0.00170 -0.00291 32 11 H 1S -0.02708 -0.00389 0.00301 0.00364 0.00765 33 12 C 1S -0.01207 0.00390 0.00541 -0.00253 -0.00063 34 1PX 0.01507 -0.00738 -0.02162 0.00505 -0.00446 35 1PY 0.00675 -0.00291 -0.00639 0.00163 -0.00096 36 1PZ -0.00219 -0.00225 -0.03678 0.00855 -0.01539 37 13 H 1S -0.00255 -0.00131 -0.01149 0.00137 -0.00393 38 14 H 1S 0.00633 -0.00127 0.00397 0.00085 0.00285 39 15 H 1S 0.00069 0.03432 0.01720 0.04374 -0.01061 40 16 H 1S 0.26144 -0.00084 0.00289 -0.00794 -0.00020 41 17 S 1S -0.13613 0.01209 0.03709 -0.02107 0.00185 42 1PX -0.29341 -0.00137 0.00218 0.00767 0.00988 43 1PY 0.13662 0.01702 -0.03239 0.00405 -0.04730 44 1PZ -0.47653 0.00511 -0.04686 0.01713 -0.01917 45 1D 0 0.02239 0.01402 -0.00429 -0.01848 -0.02718 46 1D+1 -0.14081 0.00301 -0.00737 -0.00158 -0.00972 47 1D-1 0.06529 0.00819 0.01673 -0.01234 -0.00563 48 1D+2 -0.07172 -0.00214 -0.00805 0.00271 0.00110 49 1D-2 0.06806 0.00756 0.00030 -0.00734 -0.01261 50 18 O 1S -0.02824 -0.00795 0.01773 -0.00253 0.01866 51 1PX -0.01454 0.00155 0.04370 -0.02081 0.01603 52 1PY -0.04047 0.01531 0.02098 -0.01062 -0.00686 53 1PZ 0.04722 -0.02623 0.10084 -0.00992 0.06720 54 19 O 1S -0.01833 -0.00356 -0.00064 0.00305 0.00326 55 1PX 0.08465 -0.01872 -0.00657 0.01600 0.01516 56 1PY -0.03688 -0.01253 0.01404 0.00203 0.02209 57 1PZ 0.18039 -0.00515 0.01528 -0.00422 0.00537 26 27 28 29 30 26 8 H 1S 0.84559 27 9 C 1S -0.00355 1.12111 28 1PX 0.01103 0.03523 1.11302 29 1PY -0.00192 -0.05481 0.05075 1.07415 30 1PZ 0.01516 -0.00892 -0.02688 -0.01996 1.07624 31 10 H 1S -0.00190 0.55667 -0.28861 -0.72449 0.21021 32 11 H 1S 0.00611 0.55447 0.74934 0.02751 -0.30007 33 12 C 1S 0.00369 -0.01567 -0.01550 -0.00612 0.00043 34 1PX -0.00587 -0.00600 -0.03304 -0.00461 -0.04397 35 1PY -0.00185 0.01398 -0.00185 -0.00314 -0.03804 36 1PZ -0.00526 0.00452 -0.08492 -0.02341 -0.21221 37 13 H 1S -0.00026 0.00115 0.00449 0.00979 -0.00170 38 14 H 1S 0.00012 0.00545 0.00647 -0.00060 0.00075 39 15 H 1S -0.01312 -0.00725 0.00332 -0.01011 -0.00158 40 16 H 1S -0.01282 -0.01013 -0.00173 -0.01319 -0.01088 41 17 S 1S 0.00528 0.00603 0.00391 0.01041 0.02711 42 1PX 0.01998 0.00494 0.01074 0.00616 0.02684 43 1PY -0.01530 -0.00200 -0.00260 -0.00592 -0.01180 44 1PZ 0.02840 0.01662 0.02575 0.02910 0.10540 45 1D 0 -0.00716 0.00245 -0.00216 0.00285 0.00393 46 1D+1 0.00337 0.00465 0.00923 0.00851 0.03158 47 1D-1 -0.00540 -0.00022 -0.00531 -0.00272 -0.01400 48 1D+2 0.00732 -0.00161 0.00282 -0.00416 -0.00484 49 1D-2 -0.00715 -0.00066 -0.00197 -0.00156 -0.00326 50 18 O 1S 0.00781 0.00271 -0.00033 0.00460 0.00558 51 1PX 0.00542 0.00015 0.00613 0.00280 0.01904 52 1PY -0.00478 0.00225 -0.00378 0.00003 -0.00665 53 1PZ -0.00206 0.00302 -0.00997 0.00255 -0.01878 54 19 O 1S 0.00321 -0.00103 -0.00012 -0.00233 -0.00634 55 1PX 0.00268 -0.00704 -0.01039 -0.01449 -0.04998 56 1PY 0.00937 0.00167 0.00198 0.00424 0.01048 57 1PZ -0.00931 -0.00583 -0.01065 -0.01030 -0.03826 31 32 33 34 35 31 10 H 1S 0.83819 32 11 H 1S 0.00822 0.83486 33 12 C 1S 0.00611 0.00051 1.12099 34 1PX 0.00304 -0.00151 0.06284 1.04351 35 1PY -0.00353 -0.01047 0.01777 -0.03462 1.14183 36 1PZ -0.00219 0.00111 -0.02061 0.00015 -0.01211 37 13 H 1S -0.00226 0.03233 0.55446 0.58757 -0.55257 38 14 H 1S 0.00707 -0.00200 0.55635 0.18943 0.76453 39 15 H 1S 0.00905 -0.00274 -0.00795 0.00642 0.00857 40 16 H 1S 0.01691 0.00643 -0.00552 0.00674 0.00400 41 17 S 1S 0.00126 -0.00283 0.00242 0.00030 0.00126 42 1PX 0.00215 0.00292 0.00539 -0.00759 -0.00030 43 1PY 0.00070 0.00008 -0.00462 0.00039 -0.00627 44 1PZ 0.00389 -0.00795 0.00008 -0.00475 -0.00197 45 1D 0 0.00089 -0.00302 -0.00131 0.00302 0.00063 46 1D+1 0.00049 -0.00156 -0.00004 0.00032 -0.00057 47 1D-1 -0.00051 0.00063 0.00190 0.00016 0.00161 48 1D+2 -0.00016 0.00370 0.00306 -0.00366 0.00018 49 1D-2 0.00092 -0.00138 -0.00077 0.00017 -0.00022 50 18 O 1S -0.00093 -0.00067 0.00614 -0.00211 0.00355 51 1PX 0.00164 -0.00411 0.01763 0.00006 0.01081 52 1PY -0.00093 0.00184 -0.00380 0.00091 -0.00235 53 1PZ -0.00244 -0.00089 0.01671 -0.00509 0.00896 54 19 O 1S -0.00019 0.00214 0.00115 -0.00168 -0.00004 55 1PX -0.00252 0.00774 0.00245 -0.00400 -0.00039 56 1PY -0.00003 -0.00205 0.00291 0.00175 0.00443 57 1PZ -0.00196 0.00226 -0.00103 0.00220 -0.00018 36 37 38 39 40 36 1PZ 1.01449 37 13 H 1S -0.05998 0.84058 38 14 H 1S -0.18166 0.00412 0.84100 39 15 H 1S 0.00726 0.00115 0.01854 0.85071 40 16 H 1S -0.00195 -0.00231 0.00868 0.00801 0.81845 41 17 S 1S 0.01414 0.00043 -0.00036 0.01465 0.00057 42 1PX 0.00830 -0.00483 0.00143 0.03262 -0.01920 43 1PY -0.01937 0.00337 -0.00165 0.09499 -0.03763 44 1PZ -0.00943 -0.00238 -0.00038 0.01083 -0.00497 45 1D 0 0.00093 0.00138 -0.00026 -0.01228 -0.00224 46 1D+1 -0.00040 0.00125 -0.00113 -0.00456 -0.01374 47 1D-1 0.00797 -0.00007 0.00001 -0.01635 -0.01843 48 1D+2 0.00457 -0.00309 0.00082 -0.00188 -0.02478 49 1D-2 -0.00074 -0.00088 0.00067 0.02627 -0.00207 50 18 O 1S 0.02300 -0.00054 0.00037 -0.01117 0.01096 51 1PX 0.09070 -0.01568 0.00688 -0.00083 -0.00975 52 1PY -0.02112 0.00931 -0.00417 -0.00448 -0.04202 53 1PZ 0.05814 -0.00453 0.00197 -0.01700 0.01841 54 19 O 1S 0.00105 -0.00106 0.00043 0.00255 -0.00087 55 1PX -0.00208 -0.00207 0.00099 -0.01166 0.00466 56 1PY 0.01925 -0.00255 0.00134 -0.04087 0.02358 57 1PZ -0.00130 0.00253 -0.00090 -0.00355 0.00181 41 42 43 44 45 41 17 S 1S 1.85305 42 1PX 0.08569 0.73957 43 1PY -0.18197 -0.03191 0.81720 44 1PZ -0.26214 0.01105 0.09819 1.03865 45 1D 0 0.06098 0.06618 -0.09008 -0.02290 0.04859 46 1D+1 -0.00418 0.09337 -0.03933 0.00489 -0.00630 47 1D-1 0.04316 -0.02262 0.00119 -0.05938 0.01835 48 1D+2 -0.07243 -0.12945 0.00088 0.10648 -0.03718 49 1D-2 -0.04082 0.02348 0.01499 -0.01167 -0.03485 50 18 O 1S 0.00550 0.08492 0.23659 -0.01403 -0.02501 51 1PX -0.12737 0.08535 -0.31877 -0.00920 0.01713 52 1PY -0.11285 -0.33328 -0.55707 0.01662 0.13541 53 1PZ 0.03566 0.02423 0.22652 0.22074 -0.06324 54 19 O 1S 0.07840 -0.33433 0.04564 0.11980 -0.02997 55 1PX 0.24665 -0.58862 0.22755 0.45535 -0.04694 56 1PY 0.03848 0.14200 0.51720 -0.06988 0.08537 57 1PZ 0.00292 0.36829 -0.09862 0.24412 0.19256 46 47 48 49 50 46 1D+1 0.09432 47 1D-1 -0.01233 0.02512 48 1D+2 -0.00072 -0.01752 0.08310 49 1D-2 -0.02978 -0.02586 -0.00204 0.11283 50 18 O 1S -0.01215 -0.04142 -0.01042 0.04547 1.87970 51 1PX -0.04881 0.01656 0.16496 -0.03170 -0.07561 52 1PY 0.07697 0.08372 -0.03391 -0.24826 0.09905 53 1PZ 0.06426 0.05650 -0.07254 0.08310 -0.18743 54 19 O 1S -0.03818 -0.00083 0.05863 -0.00473 0.01488 55 1PX -0.21680 0.01798 0.16884 -0.02823 0.00131 56 1PY 0.07000 0.10289 -0.05180 -0.35390 -0.11264 57 1PZ -0.24151 0.06670 -0.21114 0.03317 -0.00498 51 52 53 54 55 51 1PX 1.57574 52 1PY -0.22323 1.55186 53 1PZ -0.21651 0.03566 1.56544 54 19 O 1S 0.04302 -0.04933 -0.02173 1.88289 55 1PX 0.12869 -0.00011 -0.10879 -0.25763 1.34881 56 1PY 0.09556 0.20476 -0.11251 0.02448 -0.00703 57 1PZ -0.03759 0.04561 -0.04123 0.08464 0.09456 56 57 56 1PY 1.68104 57 1PZ 0.00833 1.74687 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12567 2 1PX 0.00000 1.05459 3 1PY 0.00000 0.00000 1.05697 4 1PZ 0.00000 0.00000 0.00000 1.03205 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83069 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.09977 7 1PX 0.00000 0.84778 8 1PY 0.00000 0.00000 1.01807 9 1PZ 0.00000 0.00000 0.00000 0.87275 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.11194 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 0.97880 12 1PY 0.00000 0.97445 13 1PZ 0.00000 0.00000 0.98228 14 5 C 1S 0.00000 0.00000 0.00000 1.08865 15 1PX 0.00000 0.00000 0.00000 0.00000 0.92464 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 0.94867 17 1PZ 0.00000 0.94773 18 6 C 1S 0.00000 0.00000 1.13460 19 1PX 0.00000 0.00000 0.00000 1.06560 20 1PY 0.00000 0.00000 0.00000 0.00000 1.11652 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.10624 22 7 C 1S 0.00000 1.11026 23 1PX 0.00000 0.00000 0.97530 24 1PY 0.00000 0.00000 0.00000 0.95444 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.02205 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84559 27 9 C 1S 0.00000 1.12111 28 1PX 0.00000 0.00000 1.11302 29 1PY 0.00000 0.00000 0.00000 1.07415 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.07624 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 H 1S 0.83819 32 11 H 1S 0.00000 0.83486 33 12 C 1S 0.00000 0.00000 1.12099 34 1PX 0.00000 0.00000 0.00000 1.04351 35 1PY 0.00000 0.00000 0.00000 0.00000 1.14183 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.01449 37 13 H 1S 0.00000 0.84058 38 14 H 1S 0.00000 0.00000 0.84100 39 15 H 1S 0.00000 0.00000 0.00000 0.85071 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.81845 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.85305 42 1PX 0.00000 0.73957 43 1PY 0.00000 0.00000 0.81720 44 1PZ 0.00000 0.00000 0.00000 1.03865 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.04859 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09432 47 1D-1 0.00000 0.02512 48 1D+2 0.00000 0.00000 0.08310 49 1D-2 0.00000 0.00000 0.00000 0.11283 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87970 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.57574 52 1PY 0.00000 1.55186 53 1PZ 0.00000 0.00000 1.56544 54 19 O 1S 0.00000 0.00000 0.00000 1.88289 55 1PX 0.00000 0.00000 0.00000 0.00000 1.34881 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.68104 57 1PZ 0.00000 1.74687 Gross orbital populations: 1 1 1 C 1S 1.12567 2 1PX 1.05459 3 1PY 1.05697 4 1PZ 1.03205 5 2 H 1S 0.83069 6 3 C 1S 1.09977 7 1PX 0.84778 8 1PY 1.01807 9 1PZ 0.87275 10 4 C 1S 1.11194 11 1PX 0.97880 12 1PY 0.97445 13 1PZ 0.98228 14 5 C 1S 1.08865 15 1PX 0.92464 16 1PY 0.94867 17 1PZ 0.94773 18 6 C 1S 1.13460 19 1PX 1.06560 20 1PY 1.11652 21 1PZ 1.10624 22 7 C 1S 1.11026 23 1PX 0.97530 24 1PY 0.95444 25 1PZ 1.02205 26 8 H 1S 0.84559 27 9 C 1S 1.12111 28 1PX 1.11302 29 1PY 1.07415 30 1PZ 1.07624 31 10 H 1S 0.83819 32 11 H 1S 0.83486 33 12 C 1S 1.12099 34 1PX 1.04351 35 1PY 1.14183 36 1PZ 1.01449 37 13 H 1S 0.84058 38 14 H 1S 0.84100 39 15 H 1S 0.85071 40 16 H 1S 0.81845 41 17 S 1S 1.85305 42 1PX 0.73957 43 1PY 0.81720 44 1PZ 1.03865 45 1D 0 0.04859 46 1D+1 0.09432 47 1D-1 0.02512 48 1D+2 0.08310 49 1D-2 0.11283 50 18 O 1S 1.87970 51 1PX 1.57574 52 1PY 1.55186 53 1PZ 1.56544 54 19 O 1S 1.88289 55 1PX 1.34881 56 1PY 1.68104 57 1PZ 1.74687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269279 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.830688 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838373 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047464 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.909693 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.422952 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.062044 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845593 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.384517 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.838190 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.834863 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.320820 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840585 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 H 0.000000 0.000000 0.850709 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.818452 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812417 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572736 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659619 Mulliken charges: 1 1 C -0.269279 2 H 0.169312 3 C 0.161627 4 C -0.047464 5 C 0.090307 6 C -0.422952 7 C -0.062044 8 H 0.154407 9 C -0.384517 10 H 0.161810 11 H 0.165137 12 C -0.320820 13 H 0.159415 14 H 0.158996 15 H 0.149291 16 H 0.181548 17 S 1.187583 18 O -0.572736 19 O -0.659619 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099968 3 C 0.310918 4 C -0.047464 5 C 0.090307 6 C -0.241404 7 C 0.092363 9 C -0.057570 12 C -0.002409 17 S 1.187583 18 O -0.572736 19 O -0.659619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6575 Y= -1.1143 Z= 0.5416 Tot= 3.8617 N-N= 3.512276280880D+02 E-N=-6.304248255926D+02 KE=-3.450294051579D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174877 -0.999063 2 O -1.113975 -0.984374 3 O -1.041018 -0.953632 4 O -1.010480 -0.991944 5 O -0.992835 -0.952949 6 O -0.904366 -0.877188 7 O -0.867342 -0.847370 8 O -0.801763 -0.734040 9 O -0.784305 -0.744194 10 O -0.712847 -0.711296 11 O -0.646217 -0.616021 12 O -0.640477 -0.560193 13 O -0.612991 -0.600429 14 O -0.600761 -0.537644 15 O -0.560666 -0.515149 16 O -0.549640 -0.451230 17 O -0.531218 -0.498831 18 O -0.525247 -0.499965 19 O -0.509946 -0.482493 20 O -0.484400 -0.402333 21 O -0.477756 -0.417535 22 O -0.474133 -0.393699 23 O -0.455966 -0.424300 24 O -0.436569 -0.417034 25 O -0.410839 -0.334185 26 O -0.400232 -0.294386 27 O -0.386291 -0.372269 28 O -0.366341 -0.359626 29 O -0.324335 -0.278098 30 V -0.011761 -0.278066 31 V -0.002840 -0.160264 32 V 0.013861 -0.209565 33 V 0.030738 -0.193944 34 V 0.046170 -0.141420 35 V 0.055576 -0.241843 36 V 0.111754 -0.210105 37 V 0.114566 -0.160532 38 V 0.126653 -0.216773 39 V 0.130975 -0.218804 40 V 0.135316 -0.214674 41 V 0.146375 -0.230435 42 V 0.184459 -0.243394 43 V 0.188363 -0.243581 44 V 0.194555 -0.179004 45 V 0.198097 -0.200309 46 V 0.202625 -0.147812 47 V 0.204979 -0.166229 48 V 0.205804 -0.227432 49 V 0.208991 -0.166636 50 V 0.211245 -0.218637 51 V 0.213814 -0.220585 52 V 0.215881 -0.261271 53 V 0.217659 -0.247178 54 V 0.226254 -0.246573 55 V 0.226809 -0.129183 56 V 0.231212 -0.117526 57 V 0.265774 -0.035421 Total kinetic energy from orbitals=-3.450294051579D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|AP6715|23-Jan-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-6.0669959617,0.2339144828,0.447 3931663|H,-7.0084334845,0.448427239,0.931040126|C,-5.438605756,1.28415 86767,-0.433345026|C,-3.9829092627,1.4692692812,-0.0000881539|C,-3.238 3417882,0.184011676,0.0071817004|C,-4.1263499468,-1.0021007038,-0.2665 700094|C,-5.3905706744,-0.9238547858,0.5254133128|H,-5.7095283119,-1.7 9803044,1.0810743868|C,-1.9243675765,0.0642670316,0.2161848968|H,-1.40 26292633,-0.8810979872,0.2229064163|H,-1.2721861187,0.9054229161,0.403 6500203|C,-3.4822247374,2.6588918088,0.3327236149|H,-2.4592306943,2.81 00457427,0.6496424421|H,-4.0580279153,3.5740655523,0.3128381441|H,-6.0 147654485,2.226413916,-0.5214228342|H,-3.609149905,-1.973543113,-0.171 1611447|S,-4.6724467405,-0.7223826423,-2.0441501848|O,-5.3938708709,0. 7931065552,-1.7933462568|O,-5.6653967433,-1.7452707965,-2.3415888472|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.034088|RMSD=7.414e-009|RMSF=2 .496e-005|Dipole=1.0534349,0.5997953,0.9158563|PG=C01 [X(C8H8O2S1)]||@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:46:08 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.0669959617,0.2339144828,0.4473931663 H,0,-7.0084334845,0.448427239,0.931040126 C,0,-5.438605756,1.2841586767,-0.433345026 C,0,-3.9829092627,1.4692692812,-0.0000881539 C,0,-3.2383417882,0.184011676,0.0071817004 C,0,-4.1263499468,-1.0021007038,-0.2665700094 C,0,-5.3905706744,-0.9238547858,0.5254133128 H,0,-5.7095283119,-1.79803044,1.0810743868 C,0,-1.9243675765,0.0642670316,0.2161848968 H,0,-1.4026292633,-0.8810979872,0.2229064163 H,0,-1.2721861187,0.9054229161,0.4036500203 C,0,-3.4822247374,2.6588918088,0.3327236149 H,0,-2.4592306943,2.8100457427,0.6496424421 H,0,-4.0580279153,3.5740655523,0.3128381441 H,0,-6.0147654485,2.226413916,-0.5214228342 H,0,-3.609149905,-1.973543113,-0.1711611447 S,0,-4.6724467405,-0.7223826423,-2.0441501848 O,0,-5.3938708709,0.7931065552,-1.7933462568 O,0,-5.6653967433,-1.7452707965,-2.3415888472 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0799 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5078 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3432 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.53 calculate D2E/DX2 analytically ! ! R5 R(3,15) 1.108 calculate D2E/DX2 analytically ! ! R6 R(3,18) 1.4466 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(4,12) 1.3329 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.5068 calculate D2E/DX2 analytically ! ! R10 R(5,9) 1.3359 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.4939 calculate D2E/DX2 analytically ! ! R12 R(6,16) 1.1047 calculate D2E/DX2 analytically ! ! R13 R(6,17) 1.8805 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0798 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6971 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.1137 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.7489 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 115.115 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 108.383 calculate D2E/DX2 analytically ! ! A5 A(1,3,15) 114.9653 calculate D2E/DX2 analytically ! ! A6 A(1,3,18) 109.0009 calculate D2E/DX2 analytically ! ! A7 A(4,3,15) 114.4799 calculate D2E/DX2 analytically ! ! A8 A(4,3,18) 106.1323 calculate D2E/DX2 analytically ! ! A9 A(3,4,5) 111.9385 calculate D2E/DX2 analytically ! ! A10 A(3,4,12) 122.4159 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 125.6439 calculate D2E/DX2 analytically ! ! A12 A(4,5,6) 112.6331 calculate D2E/DX2 analytically ! ! A13 A(4,5,9) 124.8464 calculate D2E/DX2 analytically ! ! A14 A(6,5,9) 122.5169 calculate D2E/DX2 analytically ! ! A15 A(5,6,7) 111.1738 calculate D2E/DX2 analytically ! ! A16 A(5,6,16) 113.6176 calculate D2E/DX2 analytically ! ! A17 A(5,6,17) 103.0495 calculate D2E/DX2 analytically ! ! A18 A(7,6,16) 113.3592 calculate D2E/DX2 analytically ! ! A19 A(7,6,17) 104.3352 calculate D2E/DX2 analytically ! ! A20 A(16,6,17) 110.3903 calculate D2E/DX2 analytically ! ! A21 A(1,7,6) 116.1388 calculate D2E/DX2 analytically ! ! A22 A(1,7,8) 125.2268 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 118.5946 calculate D2E/DX2 analytically ! ! A24 A(5,9,10) 123.6909 calculate D2E/DX2 analytically ! ! A25 A(5,9,11) 123.431 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 112.8768 calculate D2E/DX2 analytically ! ! A27 A(4,12,13) 123.5855 calculate D2E/DX2 analytically ! ! A28 A(4,12,14) 123.4147 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 112.9998 calculate D2E/DX2 analytically ! ! A30 A(6,17,18) 96.6949 calculate D2E/DX2 analytically ! ! A31 A(6,17,19) 106.6543 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 111.5665 calculate D2E/DX2 analytically ! ! A33 A(3,18,17) 117.0783 calculate D2E/DX2 analytically ! ! A34 L(15,3,18,1,-1) 223.9663 calculate D2E/DX2 analytically ! ! A35 L(15,3,18,1,-2) 115.3834 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 129.2996 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,15) -0.2229 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,18) -115.6063 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,4) -52.3254 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,15) 178.152 calculate D2E/DX2 analytically ! ! D6 D(7,1,3,18) 62.7687 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,6) 178.1632 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,8) 0.5008 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,6) -0.0874 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,8) -177.7498 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) 54.2355 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,12) -125.3322 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,5) -175.9722 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,12) 4.46 calculate D2E/DX2 analytically ! ! D15 D(18,3,4,5) -62.7187 calculate D2E/DX2 analytically ! ! D16 D(18,3,4,12) 117.7135 calculate D2E/DX2 analytically ! ! D17 D(1,3,18,17) -52.9941 calculate D2E/DX2 analytically ! ! D18 D(4,3,18,17) 63.5453 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -6.1846 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,9) 173.1352 calculate D2E/DX2 analytically ! ! D21 D(12,4,5,6) 173.3664 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,9) -7.3139 calculate D2E/DX2 analytically ! ! D23 D(3,4,12,13) 179.4547 calculate D2E/DX2 analytically ! ! D24 D(3,4,12,14) -0.5952 calculate D2E/DX2 analytically ! ! D25 D(5,4,12,13) -0.052 calculate D2E/DX2 analytically ! ! D26 D(5,4,12,14) 179.8982 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) -45.2491 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,16) -174.5535 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,17) 65.9947 calculate D2E/DX2 analytically ! ! D30 D(9,5,6,7) 135.413 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,16) 6.1085 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,17) -113.3432 calculate D2E/DX2 analytically ! ! D33 D(4,5,9,10) 179.6421 calculate D2E/DX2 analytically ! ! D34 D(4,5,9,11) 0.0932 calculate D2E/DX2 analytically ! ! D35 D(6,5,9,10) -1.1025 calculate D2E/DX2 analytically ! ! D36 D(6,5,9,11) 179.3486 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,1) 50.6918 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,8) -131.4829 calculate D2E/DX2 analytically ! ! D39 D(16,6,7,1) -179.8669 calculate D2E/DX2 analytically ! ! D40 D(16,6,7,8) -2.0417 calculate D2E/DX2 analytically ! ! D41 D(17,6,7,1) -59.7287 calculate D2E/DX2 analytically ! ! D42 D(17,6,7,8) 118.0965 calculate D2E/DX2 analytically ! ! D43 D(5,6,17,18) -58.4952 calculate D2E/DX2 analytically ! ! D44 D(5,6,17,19) -173.4197 calculate D2E/DX2 analytically ! ! D45 D(7,6,17,18) 57.7312 calculate D2E/DX2 analytically ! ! D46 D(7,6,17,19) -57.1933 calculate D2E/DX2 analytically ! ! D47 D(16,6,17,18) 179.8436 calculate D2E/DX2 analytically ! ! D48 D(16,6,17,19) 64.9192 calculate D2E/DX2 analytically ! ! D49 D(6,17,18,3) -3.9013 calculate D2E/DX2 analytically ! ! D50 D(19,17,18,3) 106.9953 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 -6.066996 0.233914 0.447393 2 1 0 -7.008433 0.448427 0.931040 3 6 0 -5.438606 1.284159 -0.433345 4 6 0 -3.982909 1.469269 -0.000088 5 6 0 -3.238342 0.184012 0.007182 6 6 0 -4.126350 -1.002101 -0.266570 7 6 0 -5.390571 -0.923855 0.525413 8 1 0 -5.709528 -1.798030 1.081074 9 6 0 -1.924368 0.064267 0.216185 10 1 0 -1.402629 -0.881098 0.222906 11 1 0 -1.272186 0.905423 0.403650 12 6 0 -3.482225 2.658892 0.332724 13 1 0 -2.459231 2.810046 0.649642 14 1 0 -4.058028 3.574066 0.312838 15 1 0 -6.014765 2.226414 -0.521423 16 1 0 -3.609150 -1.973543 -0.171161 17 16 0 -4.672447 -0.722383 -2.044150 18 8 0 -5.393871 0.793107 -1.793346 19 8 0 -5.665397 -1.745271 -2.341589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079923 0.000000 3 C 1.507842 2.241507 0.000000 4 C 2.463688 3.326096 1.530042 0.000000 5 C 2.863138 3.890633 2.499110 1.485369 0.000000 6 C 2.409063 3.441614 2.641365 2.489831 1.506772 7 C 1.343156 2.159901 2.407665 2.825722 2.475484 8 H 2.158271 2.599276 3.444816 3.850373 3.344921 9 C 4.152542 5.148429 3.776228 2.501679 1.335870 10 H 4.801038 5.804665 4.626890 3.497399 2.133269 11 H 4.841801 5.778540 4.266504 2.798026 2.131523 12 C 3.546083 4.204555 2.510812 1.332911 2.508085 13 H 4.437716 5.133388 3.518220 2.131063 2.813508 14 H 3.900085 4.342428 2.776051 2.129256 3.501111 15 H 2.216165 2.501652 1.107954 2.230134 3.487027 16 H 3.361025 4.316934 3.745433 3.467264 2.196440 17 S 3.011156 3.959721 2.684753 3.075222 2.661986 18 O 2.405557 3.185576 1.446629 2.379870 2.873883 19 O 3.443382 4.162470 3.587516 4.318178 3.889659 6 7 8 9 10 6 C 0.000000 7 C 1.493859 0.000000 8 H 2.226231 1.083825 0.000000 9 C 2.493776 3.617537 4.306231 0.000000 10 H 2.769997 3.999627 4.486268 1.079801 0.000000 11 H 3.497727 4.508012 5.239997 1.080753 1.800372 12 C 3.765225 4.063864 5.038359 3.028626 4.107104 13 H 4.260422 4.748705 5.655522 2.830771 3.863037 14 H 4.613207 4.695971 5.672482 4.108593 5.187264 15 H 3.748916 3.377821 4.342502 4.685115 5.610923 16 H 1.104671 2.181862 2.451630 2.672302 2.493483 17 S 1.880493 2.675621 3.464042 3.644156 3.982015 18 O 2.675897 2.885241 3.882773 4.075153 4.774751 19 O 2.688247 2.994988 3.423354 4.879747 5.049219 11 12 13 14 15 11 H 0.000000 12 C 2.822048 0.000000 13 H 2.257692 1.081574 0.000000 14 H 3.858862 1.081429 1.803695 0.000000 15 H 5.009275 2.707465 3.788647 2.518130 0.000000 16 H 3.752366 4.661487 4.987861 5.586744 4.852763 17 S 4.494802 4.301067 4.963154 4.938863 3.579933 18 O 4.672012 3.414047 4.318374 3.735535 2.014366 19 O 5.819176 5.595966 6.322806 6.158324 4.382846 16 17 18 19 16 H 0.000000 17 S 2.490801 0.000000 18 O 3.670295 1.697075 0.000000 19 O 2.998502 1.456269 2.611064 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171253 1.360284 1.337346 2 1 0 -0.276511 2.259344 1.926284 3 6 0 0.401634 1.457572 -0.054028 4 6 0 1.526218 0.428514 -0.185858 5 6 0 1.070696 -0.939926 0.169375 6 6 0 -0.334691 -0.960547 0.712354 7 6 0 -0.541166 0.126005 1.716539 8 1 0 -1.002201 -0.124811 2.664808 9 6 0 1.799613 -2.049549 0.021165 10 1 0 1.451477 -3.035403 0.291096 11 1 0 2.804720 -2.053060 -0.376042 12 6 0 2.758697 0.762043 -0.568487 13 1 0 3.569537 0.052107 -0.659774 14 1 0 3.051076 1.772161 -0.820805 15 1 0 0.676181 2.481492 -0.376169 16 1 0 -0.656212 -1.954849 1.070525 17 16 0 -1.368924 -0.430790 -0.766151 18 8 0 -0.612828 1.068961 -1.009321 19 8 0 -2.733893 -0.270302 -0.284672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651065 0.9800674 0.8639128 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.323622021160 2.570564747968 2.527218560139 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 H2 Shell 2 S 6 bf 5 - 5 -0.522530356409 4.269541343387 3.640148837917 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 C3 Shell 3 SP 6 bf 6 - 9 0.758977363565 2.754411762868 -0.102097901852 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 10 - 13 2.884134658556 0.809774787983 -0.351221406127 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 2.023321290585 -1.776202547608 0.320072741662 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 18 - 21 -0.632473717098 -1.815170048985 1.346153160510 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 -1.022655706903 0.238114601592 3.243788184392 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 -1.893886337336 -0.235857750350 5.035757094149 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 3.400775735599 -3.873085464356 0.039996434722 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 H10 Shell 10 S 6 bf 31 - 31 2.742893826168 -5.736081084370 0.550091532045 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 32 - 32 5.300153361542 -3.879720541402 -0.710617284141 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 C12 Shell 12 SP 6 bf 33 - 36 5.213182351014 1.440051944600 -1.074285338198 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.745446429762 0.098468404896 -1.246792544203 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 5.765697617308 3.348898082441 -1.551097433102 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 1.277796464300 4.689339424397 -0.710856839656 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.240060563455 -3.694128818049 2.022998313403 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 S17 Shell 17 SPD 6 bf 41 - 49 -2.586890829422 -0.814074394771 -1.447814958239 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 O18 Shell 18 SP 6 bf 50 - 53 -1.158077883977 2.020042991817 -1.907340358530 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.166309228031 -0.510796422942 -0.537952010980 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2276280880 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:\Year 3\Computational Lab\Exercise 3\Other endo\Other endo product PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880166260E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-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=7.05D-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=8.28D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.18D-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=8.28D-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=2.95D-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 94.29 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 -- -1.17488 -1.11398 -1.04102 -1.01048 -0.99283 Alpha occ. eigenvalues -- -0.90437 -0.86734 -0.80176 -0.78430 -0.71285 Alpha occ. eigenvalues -- -0.64622 -0.64048 -0.61299 -0.60076 -0.56067 Alpha occ. eigenvalues -- -0.54964 -0.53122 -0.52525 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47776 -0.47413 -0.45597 -0.43657 -0.41084 Alpha occ. eigenvalues -- -0.40023 -0.38629 -0.36634 -0.32433 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01386 0.03074 0.04617 Alpha virt. eigenvalues -- 0.05558 0.11175 0.11457 0.12665 0.13097 Alpha virt. eigenvalues -- 0.13532 0.14638 0.18446 0.18836 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20263 0.20498 0.20580 0.20899 Alpha virt. eigenvalues -- 0.21124 0.21381 0.21588 0.21766 0.22625 Alpha virt. eigenvalues -- 0.22681 0.23121 0.26577 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17488 -1.11398 -1.04102 -1.01048 -0.99283 1 1 C 1S 0.19181 -0.22666 0.03531 0.32535 -0.27066 2 1PX -0.00323 -0.02631 -0.00754 -0.05056 -0.03505 3 1PY -0.08139 0.06156 0.03512 -0.13575 0.00533 4 1PZ -0.05934 0.06798 -0.05444 0.05998 0.03369 5 2 H 1S 0.04646 -0.06483 0.01627 0.11318 -0.11186 6 3 C 1S 0.22266 -0.32566 0.17637 -0.07258 -0.27393 7 1PX -0.05905 0.01477 -0.15976 -0.05489 -0.11661 8 1PY -0.08889 0.08000 -0.00107 0.02272 -0.02584 9 1PZ 0.00382 0.00128 -0.10516 0.16038 -0.10223 10 4 C 1S 0.15921 -0.29673 -0.21345 -0.32551 -0.26865 11 1PX -0.07402 0.06128 -0.08514 -0.13131 -0.07631 12 1PY -0.00925 -0.00192 0.11443 -0.01285 -0.17307 13 1PZ 0.01952 -0.01740 -0.01831 0.06993 0.01987 14 5 C 1S 0.18042 -0.25092 -0.39764 -0.11011 0.27654 15 1PX -0.06388 0.00892 -0.05188 -0.14821 -0.02911 16 1PY 0.04675 -0.06064 0.05824 -0.01230 -0.18080 17 1PZ 0.00788 0.00081 0.00241 0.08054 0.01130 18 6 C 1S 0.28242 -0.14386 -0.20819 0.25206 0.20614 19 1PX -0.01908 -0.09732 -0.08574 -0.03620 0.06453 20 1PY 0.08814 -0.05442 0.02952 0.08443 -0.06840 21 1PZ -0.04881 -0.01665 0.00570 0.09622 -0.06273 22 7 C 1S 0.21979 -0.17919 -0.07500 0.44132 -0.09962 23 1PX 0.02100 -0.05279 -0.02045 0.02671 -0.01942 24 1PY 0.00473 -0.03900 0.05331 0.04913 -0.12500 25 1PZ -0.10014 0.05904 0.01434 -0.05539 -0.00815 26 8 H 1S 0.05922 -0.04574 -0.03106 0.16766 -0.03116 27 9 C 1S 0.05280 -0.11036 -0.32621 -0.15154 0.31594 28 1PX -0.02880 0.03204 0.06477 -0.01058 -0.08160 29 1PY 0.03307 -0.05993 -0.10815 -0.05678 0.05421 30 1PZ 0.00518 -0.00542 -0.01442 0.01595 0.01908 31 10 H 1S 0.01855 -0.03360 -0.11819 -0.04116 0.13777 32 11 H 1S 0.01404 -0.03965 -0.12371 -0.08239 0.10196 33 12 C 1S 0.04093 -0.13489 -0.18210 -0.35947 -0.30127 34 1PX -0.03464 0.07584 0.05055 0.09916 0.09123 35 1PY -0.00746 0.01703 0.05140 0.03616 -0.02265 36 1PZ 0.00995 -0.02304 -0.02729 -0.02407 -0.02807 37 13 H 1S 0.01162 -0.04425 -0.08566 -0.14382 -0.09388 38 14 H 1S 0.01300 -0.04653 -0.05213 -0.13502 -0.13516 39 15 H 1S 0.05723 -0.10946 0.06977 -0.05342 -0.13519 40 16 H 1S 0.08826 -0.03355 -0.09782 0.09591 0.10442 41 17 S 1S 0.52272 0.27357 0.01950 -0.04689 0.11108 42 1PX -0.08343 -0.28346 0.07688 0.04413 0.16376 43 1PY 0.10756 0.00356 0.14176 -0.07035 0.05700 44 1PZ 0.16704 0.05739 -0.05567 0.06083 -0.00882 45 1D 0 -0.02315 -0.02163 -0.00836 0.01754 -0.00104 46 1D+1 -0.01767 -0.03895 -0.00027 0.01643 0.01567 47 1D-1 -0.00384 -0.00046 0.00077 -0.00054 -0.01257 48 1D+2 0.03956 0.04548 -0.02101 -0.00599 -0.02508 49 1D-2 0.00324 -0.01219 0.02173 -0.00748 0.01315 50 18 O 1S 0.30162 -0.20401 0.59884 -0.29454 0.33317 51 1PX 0.00406 -0.12758 0.06056 -0.04024 -0.06330 52 1PY -0.10057 -0.02784 -0.02213 0.01390 -0.10098 53 1PZ 0.11684 -0.09064 0.11237 -0.01404 -0.01495 54 19 O 1S 0.39405 0.49875 -0.10805 -0.10984 -0.21246 55 1PX 0.22871 0.20498 -0.02709 -0.02816 -0.02794 56 1PY -0.01120 -0.02728 0.02794 -0.00670 0.01512 57 1PZ -0.05393 -0.07615 0.00412 0.02953 0.01722 6 7 8 9 10 O O O O O Eigenvalues -- -0.90437 -0.86734 -0.80176 -0.78430 -0.71285 1 1 C 1S 0.24752 0.24676 0.21676 -0.10085 0.25159 2 1PX 0.04006 -0.11786 0.02911 -0.04022 0.01304 3 1PY 0.09002 -0.10045 0.04747 -0.15622 0.19328 4 1PZ -0.07388 0.19261 0.01276 0.10986 0.00843 5 2 H 1S 0.12960 0.13149 0.12288 -0.08557 0.21843 6 3 C 1S 0.29256 -0.28868 -0.08233 -0.18966 -0.09894 7 1PX -0.07891 -0.10305 0.06622 0.00960 -0.18827 8 1PY 0.08117 0.01611 -0.10109 -0.16907 0.10944 9 1PZ 0.05311 0.04181 0.22011 -0.08943 0.13373 10 4 C 1S -0.12505 -0.10436 0.13881 0.22590 -0.20159 11 1PX -0.15748 0.24778 -0.08036 -0.08793 0.09505 12 1PY -0.01076 -0.03840 -0.12906 -0.22673 -0.13857 13 1PZ 0.05347 -0.05087 0.06761 0.05674 0.02918 14 5 C 1S 0.11746 -0.10167 0.10426 0.23467 0.22379 15 1PX 0.14690 0.18730 0.07829 0.05635 -0.16085 16 1PY -0.16512 -0.12654 0.14484 0.24233 -0.06183 17 1PZ -0.02584 -0.02678 -0.09040 -0.00981 0.07140 18 6 C 1S -0.27654 -0.22344 -0.27470 -0.11300 0.12887 19 1PX 0.08635 -0.05708 0.04168 0.16738 0.20626 20 1PY -0.04258 0.05864 0.09558 0.10471 -0.14097 21 1PZ -0.00678 0.11292 -0.21476 0.10674 -0.12250 22 7 C 1S -0.10844 0.31969 -0.17885 0.16368 -0.22787 23 1PX 0.03162 -0.02416 0.05200 0.03119 0.09246 24 1PY 0.16094 0.17493 0.23455 0.00430 0.12048 25 1PZ 0.03003 0.09933 -0.03013 0.06471 -0.08690 26 8 H 1S -0.06113 0.17657 -0.14299 0.09853 -0.19447 27 9 C 1S 0.37989 0.24341 -0.05592 -0.21322 -0.22150 28 1PX -0.01245 0.06669 0.01653 -0.02806 -0.19172 29 1PY 0.01922 -0.01915 0.07806 0.16691 0.16836 30 1PZ 0.00499 -0.01472 -0.02986 0.00420 0.05550 31 10 H 1S 0.16840 0.10803 -0.07567 -0.18205 -0.15611 32 11 H 1S 0.16313 0.15442 -0.01645 -0.12153 -0.21813 33 12 C 1S -0.31387 0.27814 -0.15253 -0.18020 0.19340 34 1PX 0.02448 0.06895 -0.06561 -0.11167 0.22106 35 1PY 0.00468 -0.03311 -0.06346 -0.10635 0.00407 36 1PZ -0.00507 -0.01063 0.03677 0.04607 -0.04627 37 13 H 1S -0.13010 0.17310 -0.07900 -0.10100 0.18434 38 14 H 1S -0.13676 0.12218 -0.12070 -0.16553 0.14047 39 15 H 1S 0.14694 -0.13493 -0.11571 -0.16323 -0.03235 40 16 H 1S -0.11357 -0.09663 -0.22226 -0.11513 0.07222 41 17 S 1S -0.20611 -0.03159 0.33901 -0.31875 -0.13037 42 1PX -0.16891 -0.03470 0.10894 -0.10087 -0.00106 43 1PY -0.01805 0.13271 0.11666 0.06660 -0.01450 44 1PZ -0.03890 -0.08158 -0.07730 -0.07570 -0.00506 45 1D 0 -0.01038 -0.01008 -0.01473 -0.01359 -0.00693 46 1D+1 -0.02126 -0.01481 0.00220 -0.01821 0.00637 47 1D-1 0.01633 -0.00041 -0.00560 0.00821 -0.00364 48 1D+2 0.02559 -0.01899 -0.02350 0.01425 0.00062 49 1D-2 -0.01055 0.01614 0.02071 0.00411 -0.00955 50 18 O 1S -0.02144 0.25538 -0.15783 0.17979 0.10770 51 1PX 0.11493 -0.15461 -0.21123 0.02757 -0.07186 52 1PY 0.16575 -0.06512 -0.29352 0.04054 0.08594 53 1PZ 0.07873 -0.06882 -0.03695 -0.06874 -0.00423 54 19 O 1S 0.27962 0.00275 -0.28133 0.32048 0.14416 55 1PX -0.01296 -0.00863 0.08986 -0.11363 -0.08424 56 1PY -0.00524 0.03296 0.03137 0.02773 0.00525 57 1PZ -0.02138 -0.01556 -0.04906 0.00226 0.01445 11 12 13 14 15 O O O O O Eigenvalues -- -0.64622 -0.64048 -0.61299 -0.60076 -0.56067 1 1 C 1S -0.08082 -0.02121 -0.14432 0.08249 -0.01885 2 1PX -0.01886 -0.14122 -0.00190 -0.15209 0.05485 3 1PY -0.25482 0.08189 -0.20251 -0.09749 0.26836 4 1PZ -0.24397 0.09867 0.04135 0.27677 0.13543 5 2 H 1S -0.25745 0.07505 -0.16998 0.09498 0.19142 6 3 C 1S 0.00129 0.01548 0.11540 -0.14869 0.06309 7 1PX -0.24980 -0.19419 0.13693 0.00343 0.13988 8 1PY -0.17622 0.15806 0.02785 -0.27332 -0.03246 9 1PZ 0.03751 -0.22152 -0.12648 -0.24273 -0.03654 10 4 C 1S -0.14627 -0.03728 -0.15432 0.07439 -0.02422 11 1PX -0.08629 0.07298 -0.19168 -0.06771 -0.32716 12 1PY -0.15573 -0.23915 0.13148 0.10560 -0.12325 13 1PZ 0.03773 -0.07771 0.00181 -0.14006 0.04716 14 5 C 1S -0.03341 0.10616 0.17844 -0.05508 0.01201 15 1PX 0.01946 0.18527 -0.07055 -0.20642 -0.07868 16 1PY 0.11675 0.02083 -0.18756 -0.01666 0.23586 17 1PZ -0.02896 -0.15180 0.04178 -0.07825 -0.08265 18 6 C 1S -0.04929 -0.08057 -0.19601 0.00031 0.02595 19 1PX -0.01575 -0.17606 0.24383 0.01999 0.00447 20 1PY 0.29235 -0.02219 0.11289 -0.09228 -0.05141 21 1PZ -0.04950 -0.10090 -0.06214 -0.31711 -0.05833 22 7 C 1S -0.00909 0.06709 0.14928 -0.06412 -0.01153 23 1PX 0.06451 -0.16357 0.00813 0.01545 -0.09706 24 1PY 0.02454 0.03260 0.06244 0.32757 -0.13360 25 1PZ -0.28192 0.16000 0.17333 0.02193 0.27053 26 8 H 1S -0.18470 0.16319 0.16281 -0.07898 0.21236 27 9 C 1S 0.04506 -0.08469 -0.02521 0.02958 0.00249 28 1PX 0.16140 0.00358 -0.26627 -0.08169 0.26351 29 1PY -0.03445 0.27744 0.13849 -0.23084 -0.07142 30 1PZ -0.06142 -0.07022 0.08244 -0.01777 -0.13973 31 10 H 1S -0.00271 -0.21476 -0.03523 0.16854 -0.03112 32 11 H 1S 0.13955 -0.02408 -0.19695 -0.03153 0.21424 33 12 C 1S 0.10070 -0.01944 0.06202 0.01615 -0.00053 34 1PX 0.30199 0.03542 0.20732 -0.11139 0.36053 35 1PY -0.06296 -0.18026 0.28921 0.10687 -0.01682 36 1PZ -0.07528 -0.02306 -0.11606 -0.05774 -0.12439 37 13 H 1S 0.22987 0.08202 0.01244 -0.09276 0.21529 38 14 H 1S 0.07577 -0.10247 0.26603 0.05713 0.08299 39 15 H 1S -0.15537 0.10991 0.12890 -0.19678 0.04786 40 16 H 1S -0.19898 -0.01734 -0.22273 -0.00961 0.03227 41 17 S 1S -0.06090 0.17612 0.11837 0.01156 0.01950 42 1PX 0.04087 -0.05567 -0.04522 0.10707 0.14819 43 1PY -0.01335 -0.23176 0.05851 -0.23105 0.01217 44 1PZ 0.13312 0.12981 -0.13750 0.10372 -0.06204 45 1D 0 0.01130 0.02155 -0.02216 0.01219 -0.00337 46 1D+1 0.01377 0.00061 -0.01156 0.01214 0.00842 47 1D-1 0.02061 0.01047 0.01224 -0.00755 -0.01557 48 1D+2 0.00895 0.03303 0.02010 0.02770 -0.01295 49 1D-2 0.00079 -0.02295 0.00267 0.00113 0.01939 50 18 O 1S -0.14372 -0.06255 -0.09035 -0.00966 -0.03547 51 1PX 0.12867 0.23511 0.06239 0.33730 0.08867 52 1PY 0.02747 0.27169 -0.08158 0.01521 -0.21969 53 1PZ 0.26932 0.14111 -0.02523 0.01773 -0.09521 54 19 O 1S 0.03746 -0.22973 -0.08799 0.08805 0.15115 55 1PX -0.01648 0.20684 0.08618 -0.06668 -0.18628 56 1PY 0.00541 -0.13541 0.02618 -0.13334 0.02417 57 1PZ 0.07672 -0.00762 -0.12821 0.09226 0.04916 16 17 18 19 20 O O O O O Eigenvalues -- -0.54964 -0.53122 -0.52525 -0.50995 -0.48440 1 1 C 1S -0.01418 -0.00041 -0.08146 -0.00270 -0.00238 2 1PX -0.06796 0.04634 -0.08774 -0.03907 -0.12810 3 1PY 0.05152 0.07534 0.09146 0.33326 -0.02212 4 1PZ -0.11609 -0.12077 0.03680 0.04172 0.16397 5 2 H 1S -0.01782 -0.00764 0.03185 0.22378 0.06333 6 3 C 1S 0.04490 0.05498 0.00861 -0.11903 -0.00561 7 1PX -0.07216 -0.19132 -0.02815 -0.14926 -0.07542 8 1PY -0.10163 -0.27268 0.32533 -0.08033 0.03180 9 1PZ 0.06551 0.09064 -0.09164 0.00018 -0.24268 10 4 C 1S -0.02437 0.07105 -0.01642 0.04712 -0.04966 11 1PX 0.04730 -0.02516 0.18453 -0.02951 0.08281 12 1PY 0.09348 -0.04154 -0.09304 -0.07173 0.05484 13 1PZ -0.10551 0.04048 -0.07976 0.04405 -0.19976 14 5 C 1S -0.00614 -0.03116 0.02984 0.07495 -0.01064 15 1PX 0.16495 -0.03370 -0.21759 -0.00903 -0.14990 16 1PY -0.24006 0.01955 0.06186 0.15924 -0.05128 17 1PZ -0.15032 0.07473 0.00560 0.05595 0.04931 18 6 C 1S -0.04103 -0.09100 -0.00876 0.00467 0.10064 19 1PX -0.23254 0.07784 0.15597 0.06449 0.21648 20 1PY -0.07121 -0.25122 0.30661 0.21305 -0.09156 21 1PZ -0.05104 0.11584 -0.20003 0.07046 0.07537 22 7 C 1S 0.00368 -0.02080 0.05593 -0.03257 -0.01581 23 1PX -0.19491 -0.07443 -0.08564 -0.09174 0.08937 24 1PY -0.02267 -0.06093 -0.05599 -0.23808 0.07769 25 1PZ 0.07352 0.26007 0.03403 0.01359 -0.06865 26 8 H 1S 0.11331 0.19092 0.08843 0.06134 -0.10256 27 9 C 1S 0.00187 -0.02924 -0.00658 0.02506 -0.01510 28 1PX -0.15917 -0.22958 -0.15497 0.06278 0.24591 29 1PY 0.27165 -0.24322 -0.29448 -0.08462 0.10768 30 1PZ -0.03802 0.16259 0.05749 0.03307 -0.12280 31 10 H 1S -0.14484 0.22848 0.22895 0.06007 -0.16680 32 11 H 1S -0.10241 -0.19847 -0.11151 0.03137 0.20115 33 12 C 1S -0.00013 0.03812 0.01394 0.00885 0.00258 34 1PX -0.11615 0.07871 -0.09200 -0.10866 -0.14046 35 1PY 0.09857 -0.24007 -0.25057 0.43793 -0.05463 36 1PZ -0.02871 0.03763 0.04056 -0.03129 -0.07372 37 13 H 1S -0.10681 0.16078 0.06115 -0.26484 -0.03538 38 14 H 1S 0.04281 -0.13652 -0.18066 0.28833 -0.05396 39 15 H 1S -0.07102 -0.22011 0.24072 -0.13902 0.06040 40 16 H 1S 0.05576 0.13346 -0.27532 -0.13310 0.07691 41 17 S 1S -0.06224 -0.00932 0.01779 -0.09102 -0.01098 42 1PX 0.25402 -0.12943 0.16094 -0.10836 -0.05422 43 1PY 0.15030 0.07935 0.11323 0.08544 0.26331 44 1PZ 0.15323 -0.09519 0.09818 0.16711 -0.15234 45 1D 0 0.01590 -0.04267 0.01978 0.00329 -0.04304 46 1D+1 0.01129 -0.01471 0.02275 -0.01962 0.03163 47 1D-1 -0.00048 0.02162 0.01192 0.02807 0.03546 48 1D+2 -0.06885 0.01438 -0.02645 0.01632 0.02217 49 1D-2 0.02305 0.01095 -0.02614 -0.02576 -0.05578 50 18 O 1S -0.14148 -0.10379 -0.07278 -0.01410 -0.17959 51 1PX -0.02379 0.06384 -0.10245 -0.06175 0.12480 52 1PY -0.28793 -0.08410 0.01600 0.15690 -0.11623 53 1PZ 0.27845 0.33577 0.06619 0.22214 0.26179 54 19 O 1S 0.21700 -0.09554 0.10062 -0.11043 -0.02540 55 1PX -0.24880 0.11849 -0.11056 0.22969 0.01747 56 1PY 0.16194 0.03420 0.17934 0.08155 0.41684 57 1PZ 0.30446 -0.17705 0.17087 0.06605 -0.31735 21 22 23 24 25 O O O O O Eigenvalues -- -0.47776 -0.47413 -0.45597 -0.43657 -0.41084 1 1 C 1S 0.03809 0.00883 -0.02928 -0.03598 -0.00460 2 1PX 0.03966 -0.05396 0.15854 -0.12578 -0.09836 3 1PY 0.26613 -0.00258 0.02512 -0.08190 0.07812 4 1PZ 0.08067 0.21020 0.08219 0.15655 -0.06832 5 2 H 1S 0.22879 0.09795 0.02083 0.00200 0.02882 6 3 C 1S -0.02213 0.00366 0.01187 -0.01515 -0.00734 7 1PX 0.00447 0.23744 0.04156 -0.04426 0.03820 8 1PY -0.10981 -0.06139 -0.10909 0.17025 -0.16437 9 1PZ -0.09359 -0.16004 0.01713 -0.18928 0.04436 10 4 C 1S -0.04483 0.04697 -0.06414 0.00831 0.02643 11 1PX 0.04068 -0.20535 0.15174 0.08809 0.00866 12 1PY 0.08700 0.03509 0.28906 -0.16698 0.17850 13 1PZ -0.09782 0.01776 0.20612 0.33123 0.29733 14 5 C 1S -0.04278 -0.02123 -0.01765 0.02196 -0.02319 15 1PX 0.11772 0.14507 -0.10848 0.27414 0.02938 16 1PY -0.16036 -0.02281 -0.16157 0.20869 -0.07993 17 1PZ 0.06042 0.00879 0.34830 0.31831 0.06102 18 6 C 1S 0.01605 -0.00877 -0.01047 -0.03206 0.06077 19 1PX -0.03879 -0.14733 0.26838 -0.09998 -0.16465 20 1PY 0.35181 -0.02429 0.02850 -0.10911 0.11501 21 1PZ 0.23854 0.14320 -0.10611 0.08700 -0.24506 22 7 C 1S 0.01895 -0.03723 -0.02085 -0.02039 -0.01191 23 1PX 0.06871 0.04126 0.11486 0.03218 -0.22467 24 1PY -0.29960 0.05657 -0.02158 0.13307 -0.00403 25 1PZ -0.22801 -0.16362 0.20478 -0.05521 -0.01607 26 8 H 1S -0.11703 -0.16331 0.09887 -0.09517 0.06679 27 9 C 1S 0.03329 0.00803 0.00305 -0.01223 0.02549 28 1PX -0.14532 -0.14379 0.24707 0.08276 -0.01118 29 1PY 0.09334 0.00565 0.17669 -0.05155 0.06956 30 1PZ 0.10714 0.10638 0.10806 0.36794 0.05464 31 10 H 1S 0.00272 0.05938 -0.17620 0.09239 -0.02757 32 11 H 1S -0.11215 -0.12188 0.16003 -0.06285 -0.00816 33 12 C 1S 0.01115 -0.02664 0.01385 -0.01784 0.00016 34 1PX -0.02450 0.19609 -0.00999 0.08272 0.10705 35 1PY -0.12451 -0.13118 -0.12171 0.16697 0.00576 36 1PZ -0.02290 -0.05120 0.25330 0.22806 0.29145 37 13 H 1S 0.05192 0.16588 0.06186 -0.07209 0.04802 38 14 H 1S -0.08848 -0.05793 -0.13918 0.10159 -0.03579 39 15 H 1S -0.07336 0.03909 -0.08124 0.16953 -0.14699 40 16 H 1S -0.16481 0.07938 -0.12109 0.11234 -0.08052 41 17 S 1S 0.07093 -0.14526 -0.01665 0.12894 0.06793 42 1PX 0.03060 -0.06803 0.02949 0.10813 0.04376 43 1PY -0.08788 0.22465 -0.02910 -0.00566 -0.06954 44 1PZ -0.14719 0.24528 0.17265 -0.07144 -0.00843 45 1D 0 -0.00893 0.03325 0.00580 0.00147 0.03429 46 1D+1 0.00797 -0.08131 -0.06252 0.01852 0.12057 47 1D-1 -0.00664 0.01837 0.00651 0.00046 0.01095 48 1D+2 0.03703 0.00352 0.00044 -0.04171 0.02173 49 1D-2 0.06632 -0.06107 0.03351 0.04149 -0.15688 50 18 O 1S -0.03659 0.00329 0.02060 -0.08658 0.03934 51 1PX 0.35973 0.05825 0.07293 0.09683 0.08208 52 1PY -0.24635 -0.01182 -0.05743 -0.15640 0.29687 53 1PZ -0.09443 -0.14283 0.09579 0.18012 -0.18329 54 19 O 1S 0.03171 -0.09381 -0.02047 0.05997 0.02144 55 1PX -0.11352 0.36705 0.17085 -0.19829 -0.16253 56 1PY -0.19969 0.34841 -0.13133 -0.03658 0.46012 57 1PZ -0.16403 0.31882 0.32113 0.01518 -0.31261 26 27 28 29 30 O O O O V Eigenvalues -- -0.40023 -0.38629 -0.36634 -0.32433 -0.01176 1 1 C 1S 0.07398 -0.00710 -0.02544 0.00428 0.02501 2 1PX 0.16807 0.54892 -0.03760 -0.19921 0.04169 3 1PY -0.04290 -0.07828 -0.00536 0.03851 0.00036 4 1PZ -0.22885 0.27549 0.06858 -0.04217 -0.02488 5 2 H 1S -0.10911 0.02393 0.01774 0.03507 0.00937 6 3 C 1S -0.01211 -0.02827 -0.01529 0.01751 0.03198 7 1PX -0.21284 -0.02876 0.01291 -0.06659 -0.09837 8 1PY 0.09000 -0.00663 0.07751 -0.08652 -0.03557 9 1PZ 0.14837 -0.02967 -0.04709 -0.07830 -0.08927 10 4 C 1S -0.08339 -0.01110 -0.02193 0.03798 0.00104 11 1PX 0.19910 0.02631 0.13516 -0.03692 -0.10056 12 1PY -0.20915 -0.04913 0.00790 0.06637 -0.05369 13 1PZ -0.02505 0.02467 0.35345 0.06180 -0.35698 14 5 C 1S 0.01924 -0.05238 0.01286 0.00405 -0.01084 15 1PX 0.00470 0.09756 -0.12778 -0.07445 -0.13678 16 1PY 0.08484 -0.00798 -0.01545 -0.02616 -0.05383 17 1PZ -0.00465 -0.15520 -0.34790 -0.06962 -0.37872 18 6 C 1S -0.03647 -0.00636 0.01490 -0.10615 0.04899 19 1PX 0.05240 -0.13388 -0.00430 0.21792 -0.07266 20 1PY -0.08032 0.04755 0.00004 -0.06920 0.01761 21 1PZ 0.00188 0.00668 0.04905 0.32563 -0.10434 22 7 C 1S 0.00329 0.01316 0.01709 0.02281 0.03014 23 1PX 0.06008 0.53383 0.00410 -0.03829 0.06757 24 1PY -0.02087 -0.11900 -0.00772 -0.04635 -0.05245 25 1PZ 0.10723 0.18252 -0.05860 -0.10305 -0.00768 26 8 H 1S 0.07411 -0.02890 -0.03966 -0.05217 0.00564 27 9 C 1S -0.02221 0.01379 -0.00076 -0.00629 0.00109 28 1PX 0.03170 -0.11169 -0.18710 -0.05854 0.18795 29 1PY -0.06340 -0.01039 -0.07199 -0.02399 0.06458 30 1PZ 0.00403 -0.09729 -0.47574 -0.20410 0.47612 31 10 H 1S 0.03086 0.02920 0.00676 -0.01455 0.00282 32 11 H 1S 0.00313 -0.05663 -0.00253 0.01803 -0.00309 33 12 C 1S 0.02737 -0.00198 0.00208 0.00205 0.00790 34 1PX -0.11631 0.00901 0.11426 0.03836 0.11789 35 1PY 0.09356 0.02803 0.08856 0.01042 0.08252 36 1PZ 0.00710 0.01961 0.48214 0.11324 0.48857 37 13 H 1S -0.12082 -0.01859 -0.01445 0.01701 0.00018 38 14 H 1S 0.06788 0.02049 0.00606 -0.00908 -0.00228 39 15 H 1S -0.01523 -0.02387 0.07691 -0.06629 -0.01395 40 16 H 1S 0.02875 -0.00415 0.02493 0.02925 0.01767 41 17 S 1S 0.04298 0.14365 -0.16270 0.35775 -0.06035 42 1PX 0.06352 0.08238 -0.05409 0.01177 0.01368 43 1PY -0.01327 -0.07436 0.10542 -0.15041 0.15540 44 1PZ -0.05511 0.02455 0.05130 -0.42056 -0.21827 45 1D 0 0.02936 0.02849 -0.05009 0.10050 0.02097 46 1D+1 -0.07148 0.05802 -0.03223 -0.07746 -0.02999 47 1D-1 0.01161 0.02401 -0.01588 0.08282 -0.01501 48 1D+2 0.04901 -0.03820 0.05175 -0.12644 0.04743 49 1D-2 -0.05897 -0.06756 0.06112 -0.03556 -0.01052 50 18 O 1S -0.00756 -0.00448 -0.00524 -0.05322 -0.06915 51 1PX 0.52086 -0.03918 0.11303 -0.05390 -0.08120 52 1PY -0.18653 0.20710 -0.22968 0.24906 0.05521 53 1PZ -0.40953 0.19319 0.07837 0.00676 -0.06021 54 19 O 1S 0.00903 0.02655 -0.02096 0.02250 0.02509 55 1PX 0.17993 -0.14049 0.12808 -0.08675 0.09076 56 1PY 0.30197 0.20986 -0.13531 0.11498 -0.08811 57 1PZ 0.16132 -0.00419 -0.08843 0.45288 0.06165 31 32 33 34 35 V V V V V Eigenvalues -- -0.00284 0.01386 0.03074 0.04617 0.05558 1 1 C 1S 0.02311 0.00345 0.03759 0.00128 0.02758 2 1PX -0.20289 0.44286 0.27754 0.19936 0.10035 3 1PY 0.04445 -0.06943 -0.03748 -0.03627 -0.00102 4 1PZ -0.13450 0.18130 0.05330 0.09235 -0.01860 5 2 H 1S -0.00113 0.00300 -0.02396 -0.00629 -0.00646 6 3 C 1S 0.04954 0.04456 -0.05250 -0.02637 0.03261 7 1PX -0.14514 -0.06636 0.14498 0.03533 -0.04709 8 1PY -0.06487 -0.05491 0.03115 0.02242 -0.04203 9 1PZ -0.12973 -0.08194 0.06958 0.03656 -0.08469 10 4 C 1S 0.02098 -0.04449 -0.02830 0.00115 -0.00337 11 1PX -0.04357 0.08158 -0.03223 0.00677 -0.11173 12 1PY 0.00420 -0.03211 -0.09124 0.00558 -0.09246 13 1PZ -0.07314 0.12208 -0.27077 0.01672 -0.45468 14 5 C 1S -0.02944 0.04744 0.06177 -0.02372 -0.02101 15 1PX 0.07241 -0.06089 -0.09162 0.02468 0.21653 16 1PY 0.00295 -0.00055 -0.01657 -0.01071 0.06017 17 1PZ 0.09396 0.08519 -0.02866 -0.05143 0.52204 18 6 C 1S -0.05093 0.07419 -0.14234 -0.11881 0.08291 19 1PX 0.10472 -0.13377 0.19330 0.18217 -0.07498 20 1PY -0.04874 0.03959 -0.07910 -0.07824 0.05598 21 1PZ 0.12716 -0.13474 0.27229 0.23596 -0.11725 22 7 C 1S -0.04567 -0.02549 -0.00675 0.00332 -0.03082 23 1PX 0.25555 -0.40433 -0.32318 -0.26222 -0.05598 24 1PY -0.00510 0.08991 0.07646 0.04000 0.05426 25 1PZ 0.16437 -0.15163 -0.12936 -0.11488 0.00797 26 8 H 1S 0.00874 0.02454 -0.01262 -0.02065 0.03236 27 9 C 1S 0.00173 -0.00207 -0.02817 -0.01009 0.00690 28 1PX -0.04879 -0.02111 0.04367 0.02013 -0.15640 29 1PY -0.01316 -0.01068 -0.02557 -0.00510 -0.04507 30 1PZ -0.11988 -0.05938 0.04997 0.02772 -0.38401 31 10 H 1S -0.00124 -0.00690 -0.00599 0.00126 -0.00074 32 11 H 1S -0.00552 0.01550 0.01924 -0.00464 -0.00533 33 12 C 1S 0.00316 0.01592 -0.00035 -0.00372 -0.00168 34 1PX 0.02359 -0.05411 0.06416 0.00192 0.09471 35 1PY 0.01776 -0.02621 0.04092 -0.00050 0.05963 36 1PZ 0.09229 -0.12443 0.24558 -0.01628 0.34471 37 13 H 1S 0.00204 -0.01677 -0.00835 -0.00015 -0.00494 38 14 H 1S 0.00021 0.00642 0.00338 -0.00014 0.00381 39 15 H 1S -0.06100 -0.03805 0.00901 -0.03107 0.00888 40 16 H 1S 0.02732 0.03039 -0.02489 0.02625 -0.00865 41 17 S 1S 0.16502 0.03679 0.14576 0.02039 -0.08274 42 1PX 0.06392 -0.19164 -0.23885 0.67703 0.08132 43 1PY 0.49957 0.46080 -0.15711 0.05263 -0.08976 44 1PZ 0.36704 -0.24792 0.42427 0.07648 -0.14266 45 1D 0 0.04339 0.13746 -0.01689 -0.11601 -0.01197 46 1D+1 0.07411 0.05939 0.08623 -0.18922 -0.03485 47 1D-1 -0.06067 -0.02307 0.02772 0.06121 -0.01521 48 1D+2 0.00310 -0.00089 -0.18185 0.24789 0.03770 49 1D-2 0.02203 0.01822 0.06729 -0.08913 -0.02242 50 18 O 1S -0.14729 -0.09726 0.08226 -0.03732 -0.01749 51 1PX 0.04805 0.10422 0.08324 -0.01041 -0.12866 52 1PY 0.23271 0.15020 -0.06127 0.21864 -0.04336 53 1PZ -0.30101 -0.04441 0.03763 0.01481 -0.01369 54 19 O 1S -0.05332 -0.04493 -0.10653 0.14509 0.04522 55 1PX -0.25509 -0.08851 -0.27827 0.19923 0.12495 56 1PY -0.21331 -0.18889 0.11506 -0.08869 0.01592 57 1PZ -0.06507 0.14613 -0.04486 -0.19492 -0.00086 36 37 38 39 40 V V V V V Eigenvalues -- 0.11175 0.11457 0.12665 0.13097 0.13532 1 1 C 1S 0.05594 0.00728 0.12556 -0.11570 -0.16802 2 1PX -0.00785 -0.09853 0.20453 -0.01378 -0.10488 3 1PY 0.01196 0.07944 0.02052 -0.00530 -0.07825 4 1PZ -0.18058 -0.05736 -0.21483 0.22880 0.35278 5 2 H 1S 0.08909 -0.11238 0.02559 -0.04051 -0.00231 6 3 C 1S 0.03269 -0.24689 -0.31352 0.27087 0.01419 7 1PX 0.44393 0.31008 -0.25669 -0.20657 -0.27980 8 1PY -0.16131 0.31314 0.25701 -0.11300 0.15247 9 1PZ -0.09627 0.35219 -0.29085 0.05359 0.42630 10 4 C 1S -0.12517 -0.00866 0.12082 -0.23645 0.27885 11 1PX 0.27326 -0.06224 -0.17589 0.15307 -0.25624 12 1PY -0.18534 0.24261 0.44592 0.27933 -0.07348 13 1PZ -0.04210 -0.17250 0.03433 -0.05913 0.00100 14 5 C 1S -0.15597 0.09953 0.03324 0.04396 -0.31868 15 1PX 0.37716 0.05510 0.16372 0.30746 0.19195 16 1PY -0.01054 0.19596 0.20239 0.31849 -0.19286 17 1PZ -0.12707 -0.00359 -0.06268 -0.21577 -0.01021 18 6 C 1S 0.08299 0.07450 -0.09901 0.20767 0.10513 19 1PX 0.36850 -0.05381 0.13495 0.23726 0.27766 20 1PY -0.13820 0.14559 -0.17484 0.24695 -0.10464 21 1PZ -0.29230 0.05377 -0.19645 0.06942 -0.18116 22 7 C 1S 0.10553 -0.05247 0.13096 -0.13601 0.07287 23 1PX 0.03854 0.05858 -0.00553 -0.10701 -0.05877 24 1PY -0.14704 0.15187 -0.13145 0.18826 -0.15175 25 1PZ -0.17183 0.11883 -0.22107 0.13206 -0.08027 26 8 H 1S 0.08824 0.00058 0.08867 -0.01279 -0.07304 27 9 C 1S -0.04348 0.01574 0.01455 0.00985 0.04357 28 1PX 0.07844 -0.01982 -0.00613 0.05698 -0.00924 29 1PY -0.05165 0.04543 0.05141 0.07880 0.00268 30 1PZ -0.03588 -0.02146 -0.01754 -0.00812 -0.01567 31 10 H 1S 0.05262 0.05478 0.06442 0.15107 -0.04774 32 11 H 1S -0.11024 -0.01564 -0.03846 -0.12657 -0.05347 33 12 C 1S -0.05814 -0.02831 -0.03637 0.02623 -0.02786 34 1PX 0.11386 0.04986 0.00714 0.01158 -0.00141 35 1PY -0.00780 0.05923 0.07771 0.03479 -0.00678 36 1PZ -0.02921 0.05148 -0.04521 -0.02302 0.03882 37 13 H 1S -0.09100 0.06666 0.13950 0.00239 0.03404 38 14 H 1S 0.03913 -0.07530 -0.11144 -0.09523 0.06093 39 15 H 1S -0.02954 -0.11988 -0.02195 -0.05570 0.05935 40 16 H 1S 0.02569 0.09579 0.03192 0.15725 -0.05417 41 17 S 1S 0.01920 0.05447 -0.00858 -0.01965 0.01870 42 1PX -0.03444 -0.00381 -0.03022 -0.04303 -0.05609 43 1PY 0.07316 0.18494 -0.02907 -0.09165 0.04925 44 1PZ -0.03174 -0.11777 0.03751 0.02797 0.00153 45 1D 0 0.00295 0.12952 -0.06931 -0.03731 0.01726 46 1D+1 0.06185 0.06540 -0.00958 0.00905 0.06016 47 1D-1 0.02565 0.09464 -0.03492 -0.02522 -0.00827 48 1D+2 0.01959 0.11902 -0.04588 -0.03983 0.02743 49 1D-2 -0.04938 -0.05527 0.04447 0.04975 -0.01772 50 18 O 1S 0.03324 0.10322 -0.03675 -0.03184 0.02161 51 1PX 0.04923 0.33024 -0.02929 -0.12367 0.10961 52 1PY 0.07489 0.13354 -0.07020 -0.06443 -0.00308 53 1PZ 0.10890 0.27530 -0.02544 -0.14037 -0.01208 54 19 O 1S -0.00903 -0.00549 -0.00797 -0.00489 -0.01637 55 1PX -0.01085 -0.01809 -0.01122 0.00509 -0.02541 56 1PY -0.03628 -0.07223 0.02314 0.03824 -0.01479 57 1PZ 0.03685 0.04769 -0.00055 0.00099 0.03055 41 42 43 44 45 V V V V V Eigenvalues -- 0.14638 0.18446 0.18836 0.19456 0.19810 1 1 C 1S 0.08957 0.24072 -0.23976 -0.00272 -0.09508 2 1PX 0.14761 -0.06209 0.02510 -0.00812 0.00453 3 1PY 0.15928 -0.33970 0.12187 -0.03440 0.00538 4 1PZ -0.22380 -0.00770 -0.04419 0.01639 0.01847 5 2 H 1S -0.11509 0.07680 0.13129 0.02495 0.06169 6 3 C 1S -0.20018 -0.31473 -0.03528 0.09632 -0.05716 7 1PX -0.01617 -0.02863 0.00963 0.03297 -0.12281 8 1PY 0.05639 -0.32030 -0.11991 0.06628 -0.12400 9 1PZ -0.23034 0.07139 0.09278 -0.01584 0.09607 10 4 C 1S 0.25912 -0.06741 -0.19919 0.13988 0.34000 11 1PX -0.10225 -0.02208 -0.17494 0.22416 0.36346 12 1PY -0.16202 0.05194 -0.09117 -0.02420 0.11500 13 1PZ 0.12723 -0.00983 0.04105 -0.06417 -0.12387 14 5 C 1S -0.34134 -0.07092 -0.11772 -0.36091 0.13243 15 1PX 0.04376 -0.02406 -0.11319 -0.28085 -0.01195 16 1PY -0.21463 0.12899 0.10992 0.37158 -0.12843 17 1PZ -0.07030 -0.01401 0.05324 0.05998 0.02519 18 6 C 1S 0.26788 0.05084 -0.34763 0.00884 -0.18220 19 1PX 0.18387 0.01911 0.08350 0.01157 -0.00961 20 1PY 0.31793 0.02615 0.21355 -0.10050 0.16917 21 1PZ 0.13517 0.05807 -0.17763 -0.00875 -0.06935 22 7 C 1S -0.16387 -0.33611 0.14667 0.03388 0.03647 23 1PX -0.03102 -0.08771 0.10548 -0.02524 0.02720 24 1PY 0.38373 -0.25091 0.09176 -0.04978 0.00934 25 1PZ 0.13886 0.10062 -0.18938 0.00622 -0.03065 26 8 H 1S 0.12897 0.09594 0.10035 -0.05257 0.00331 27 9 C 1S 0.08625 0.05869 0.05318 0.22505 -0.06843 28 1PX -0.02947 -0.04201 -0.13396 -0.31955 -0.03698 29 1PY 0.05014 0.13182 0.15368 0.45341 -0.20810 30 1PZ 0.04197 0.00179 0.02581 0.07251 0.04028 31 10 H 1S -0.06525 0.06703 0.02339 0.10131 -0.17071 32 11 H 1S -0.03608 -0.01569 0.09212 0.14743 0.12291 33 12 C 1S -0.06633 0.00983 0.11641 -0.09245 -0.18691 34 1PX 0.03907 -0.05314 -0.24259 0.25974 0.45423 35 1PY -0.03325 0.00781 -0.09580 -0.02460 0.18235 36 1PZ -0.03609 0.01629 0.08809 -0.06022 -0.14795 37 13 H 1S -0.00636 0.04232 0.02091 -0.15481 -0.07357 38 14 H 1S 0.09247 -0.02025 0.07867 0.02868 -0.17100 39 15 H 1S 0.05558 0.54777 0.14215 -0.13344 0.19268 40 16 H 1S 0.10716 -0.03818 0.53123 -0.08839 0.28855 41 17 S 1S -0.01126 0.00330 0.00111 0.00776 -0.00495 42 1PX -0.02138 -0.00045 -0.00351 -0.00342 0.00357 43 1PY -0.04700 0.01684 -0.00235 0.00188 -0.00213 44 1PZ -0.02334 -0.00218 0.02685 0.00408 0.01608 45 1D 0 -0.00138 0.08224 -0.01852 -0.07859 0.05338 46 1D+1 0.02659 0.06184 0.01091 -0.01326 -0.04316 47 1D-1 0.03163 0.08651 0.12088 -0.06326 0.09583 48 1D+2 0.00163 0.04473 0.00970 -0.00193 -0.01144 49 1D-2 0.04264 -0.10744 0.01473 0.05288 0.02275 50 18 O 1S -0.00896 0.00733 0.00603 -0.00193 -0.00510 51 1PX -0.03103 0.02551 0.00760 -0.00003 0.00415 52 1PY -0.03314 0.01878 0.02376 0.01251 -0.00264 53 1PZ 0.01464 0.02678 -0.01300 -0.00452 -0.02893 54 19 O 1S 0.00169 -0.00048 -0.00529 -0.00363 -0.00044 55 1PX 0.01618 -0.00247 -0.01472 -0.00705 -0.00756 56 1PY 0.01791 -0.03264 -0.00140 0.01585 -0.00089 57 1PZ 0.01050 0.00341 -0.00475 0.00948 -0.02106 46 47 48 49 50 V V V V V Eigenvalues -- 0.20263 0.20498 0.20580 0.20899 0.21124 1 1 C 1S 0.17108 -0.09518 0.01148 -0.18418 -0.11676 2 1PX -0.06680 0.06483 -0.02137 0.01319 -0.02610 3 1PY -0.26138 0.23481 -0.07303 0.15076 -0.02236 4 1PZ 0.03493 -0.05878 0.01873 -0.00883 0.06996 5 2 H 1S 0.04950 -0.07428 0.03893 0.02705 0.06551 6 3 C 1S 0.04232 -0.09896 0.12067 -0.07057 0.05183 7 1PX 0.08220 -0.02169 0.05900 0.00815 -0.05510 8 1PY 0.13472 -0.20207 0.04769 -0.17455 0.04973 9 1PZ -0.03249 0.03896 -0.04448 0.13796 0.05840 10 4 C 1S -0.00363 -0.02572 -0.07216 -0.02160 0.00377 11 1PX -0.02622 0.03700 0.01906 0.02670 -0.00117 12 1PY -0.03222 -0.00460 -0.13155 -0.04680 0.07837 13 1PZ 0.00613 -0.00540 0.02259 -0.01465 -0.02081 14 5 C 1S 0.02294 0.00652 -0.10337 -0.02844 0.06280 15 1PX 0.02164 0.00475 0.06956 -0.00742 -0.00874 16 1PY -0.05896 0.03019 0.06250 0.01849 0.03161 17 1PZ 0.00522 -0.00820 -0.04599 0.00072 -0.01676 18 6 C 1S -0.09277 0.00334 0.08083 0.13567 0.00171 19 1PX 0.02986 0.01536 0.06346 -0.07123 -0.04265 20 1PY 0.17203 -0.09398 -0.00878 -0.16401 -0.07912 21 1PZ -0.03406 0.08190 0.00826 0.01983 0.13122 22 7 C 1S -0.21471 0.27348 -0.10227 0.01576 -0.27320 23 1PX -0.06009 -0.03261 0.00540 0.13427 0.18585 24 1PY -0.21809 0.13921 -0.00742 0.21077 0.14617 25 1PZ 0.05460 0.08000 -0.03296 -0.19500 -0.38317 26 8 H 1S 0.04517 -0.24965 0.10391 0.23691 0.58817 27 9 C 1S -0.01953 -0.02383 -0.01233 0.00743 0.03683 28 1PX -0.05383 -0.04821 -0.34359 0.03807 -0.03029 29 1PY -0.10924 0.00203 -0.13005 0.06995 -0.08440 30 1PZ 0.03184 0.01807 0.15720 -0.02315 0.02878 31 10 H 1S -0.11464 0.00078 -0.25689 0.07993 -0.10987 32 11 H 1S 0.07869 0.06149 0.35397 -0.05567 0.02483 33 12 C 1S -0.00731 -0.00987 -0.03408 0.02397 0.05887 34 1PX -0.03657 -0.03595 -0.22167 -0.03904 0.10810 35 1PY -0.00326 0.13166 0.40036 0.19052 -0.14323 36 1PZ 0.01286 -0.01462 -0.01265 -0.01793 -0.00164 37 13 H 1S 0.02598 0.11372 0.41608 0.13140 -0.20219 38 14 H 1S 0.02402 -0.11364 -0.28207 -0.18498 0.06039 39 15 H 1S -0.16375 0.23511 -0.13457 0.20140 -0.04303 40 16 H 1S 0.21339 -0.08651 -0.04931 -0.23996 -0.10783 41 17 S 1S 0.03833 0.02570 -0.01523 0.02908 0.00292 42 1PX -0.00578 -0.00601 -0.00154 0.00375 0.00599 43 1PY -0.01866 -0.01793 -0.00486 0.02801 -0.02269 44 1PZ -0.04618 -0.04299 0.01073 -0.01584 -0.00799 45 1D 0 -0.30803 -0.25806 0.05435 0.05341 -0.08861 46 1D+1 0.14358 0.47685 -0.00357 -0.31183 0.26897 47 1D-1 -0.30460 -0.38740 0.09203 -0.07946 -0.16415 48 1D+2 0.27338 0.28844 -0.09315 0.07136 0.09334 49 1D-2 0.52985 -0.14620 -0.17752 0.56743 -0.25236 50 18 O 1S -0.00426 -0.00028 0.00442 -0.00757 0.00724 51 1PX 0.01867 -0.00980 -0.02222 0.04360 -0.00701 52 1PY 0.10469 0.00795 -0.04208 0.13145 -0.04595 53 1PZ 0.01956 0.01704 -0.00948 0.01307 -0.00531 54 19 O 1S -0.01308 -0.00448 0.00530 -0.01022 0.00279 55 1PX -0.00815 0.02719 0.01119 -0.04252 0.02310 56 1PY 0.13766 0.00558 -0.04342 0.11273 -0.03323 57 1PZ 0.09132 0.14091 -0.01885 -0.03528 0.05707 51 52 53 54 55 V V V V V Eigenvalues -- 0.21381 0.21588 0.21766 0.22625 0.22681 1 1 C 1S 0.07956 0.01672 -0.38065 0.01193 -0.03154 2 1PX 0.00354 0.01326 0.08514 -0.01488 0.00426 3 1PY 0.17634 0.01353 -0.32493 0.03438 0.02153 4 1PZ 0.05645 -0.03447 -0.30299 0.04018 0.00139 5 2 H 1S -0.22104 -0.00469 0.67012 -0.05094 0.00654 6 3 C 1S -0.08050 -0.04140 -0.03119 0.02748 0.02206 7 1PX -0.02372 0.02633 -0.02272 0.01804 -0.03139 8 1PY -0.11228 -0.00258 0.06167 -0.04213 -0.01717 9 1PZ 0.02659 -0.01515 0.02537 0.02291 0.00038 10 4 C 1S -0.10806 -0.10905 -0.00235 0.01723 0.00267 11 1PX 0.00368 -0.15431 -0.01039 0.16379 0.02619 12 1PY 0.17780 -0.01893 0.07768 0.01507 0.01992 13 1PZ -0.02893 0.04334 -0.01887 -0.05302 -0.00873 14 5 C 1S 0.06223 -0.06259 0.02541 -0.01756 0.02436 15 1PX 0.16377 0.00003 0.05532 -0.13602 -0.00022 16 1PY 0.14482 0.13320 0.03134 0.14198 0.01533 17 1PZ -0.07978 -0.01169 -0.03573 0.03608 0.00888 18 6 C 1S 0.09601 0.02862 0.11812 -0.06375 0.07366 19 1PX 0.03035 0.02355 -0.00389 -0.03585 -0.08428 20 1PY -0.07885 -0.03042 -0.02639 0.00404 -0.08457 21 1PZ -0.03001 -0.02259 0.07778 -0.00822 0.00489 22 7 C 1S 0.08093 0.06501 0.05991 -0.00076 0.01615 23 1PX -0.00603 -0.03668 -0.04719 0.01788 0.02066 24 1PY 0.01553 -0.01649 0.15421 -0.01414 0.03284 25 1PZ 0.01463 0.06946 0.15037 -0.04154 -0.00479 26 8 H 1S -0.06384 -0.11323 -0.14086 0.03172 0.00641 27 9 C 1S -0.03471 0.38056 0.03046 0.45631 0.02018 28 1PX -0.30704 -0.03706 -0.03556 0.14654 0.01205 29 1PY -0.23028 -0.19423 -0.08425 -0.10333 -0.01736 30 1PZ 0.15169 0.04211 0.02832 -0.04255 -0.00632 31 10 H 1S -0.29366 -0.44143 -0.10109 -0.32569 -0.01776 32 11 H 1S 0.34249 -0.18797 0.01647 -0.45170 -0.02685 33 12 C 1S -0.13573 0.45926 -0.08552 -0.35221 -0.04548 34 1PX -0.03566 0.11263 -0.02084 -0.12418 -0.00521 35 1PY -0.33845 0.01801 -0.10376 0.02688 -0.00673 36 1PZ 0.06822 -0.03363 0.02629 0.02961 0.00220 37 13 H 1S -0.10221 -0.36165 0.01222 0.35250 0.03093 38 14 H 1S 0.39778 -0.36174 0.15342 0.23689 0.03622 39 15 H 1S 0.13308 0.03197 -0.02687 0.00269 -0.00127 40 16 H 1S -0.09895 -0.01253 -0.10824 0.05028 -0.11730 41 17 S 1S 0.00495 0.00182 0.00043 0.00509 -0.00459 42 1PX -0.00343 -0.00420 -0.00251 0.00000 0.01031 43 1PY 0.01478 0.00720 -0.00917 0.01206 0.04181 44 1PZ -0.00188 -0.00001 -0.00549 -0.00183 -0.02656 45 1D 0 0.06608 0.00300 0.09656 -0.09833 -0.44661 46 1D+1 -0.13988 -0.03641 0.01014 -0.06479 0.34397 47 1D-1 0.00339 0.04256 -0.02314 -0.09761 0.75769 48 1D+2 -0.01299 -0.01067 0.05532 -0.07906 0.01305 49 1D-2 0.14932 0.04452 0.02949 -0.07035 0.20767 50 18 O 1S -0.00617 0.00102 0.00538 -0.00233 -0.01534 51 1PX 0.00892 0.00709 0.00618 0.01467 -0.00171 52 1PY 0.03540 0.01302 -0.01130 0.01778 0.02817 53 1PZ 0.00588 0.00857 0.00660 0.00291 -0.08546 54 19 O 1S -0.00260 -0.00161 0.00066 -0.00230 0.00479 55 1PX -0.01412 -0.00548 0.00169 -0.00871 0.03465 56 1PY 0.02530 0.00465 0.00859 -0.00908 -0.02201 57 1PZ -0.02392 -0.00532 -0.00197 -0.00020 0.07223 56 57 V V Eigenvalues -- 0.23121 0.26577 1 1 C 1S 0.04563 0.00350 2 1PX 0.00397 0.00344 3 1PY 0.04025 -0.00244 4 1PZ 0.03636 -0.00121 5 2 H 1S -0.07168 0.00052 6 3 C 1S 0.09111 0.02845 7 1PX -0.04067 -0.02284 8 1PY 0.02131 0.00587 9 1PZ -0.09746 -0.03758 10 4 C 1S 0.00334 0.00326 11 1PX 0.03626 -0.00150 12 1PY -0.00820 0.00028 13 1PZ 0.00489 0.00219 14 5 C 1S -0.01591 0.00279 15 1PX -0.04877 0.01086 16 1PY 0.03932 -0.00547 17 1PZ 0.00441 0.00212 18 6 C 1S -0.08659 0.03908 19 1PX 0.04897 -0.03005 20 1PY -0.07828 0.01716 21 1PZ 0.03734 -0.03106 22 7 C 1S 0.02558 -0.00626 23 1PX 0.00312 0.00273 24 1PY -0.03911 0.00461 25 1PZ -0.03868 0.00707 26 8 H 1S 0.00230 0.00073 27 9 C 1S 0.08350 -0.00603 28 1PX 0.02050 -0.00094 29 1PY 0.00748 -0.00414 30 1PZ -0.00573 -0.00042 31 10 H 1S -0.04224 0.00129 32 11 H 1S -0.07472 0.00364 33 12 C 1S -0.05034 0.00020 34 1PX -0.01809 0.00056 35 1PY 0.01132 0.00035 36 1PZ -0.00084 -0.00054 37 13 H 1S 0.05333 -0.00045 38 14 H 1S 0.02906 -0.00003 39 15 H 1S -0.07236 -0.01467 40 16 H 1S 0.00347 -0.00766 41 17 S 1S -0.01989 0.06844 42 1PX 0.01014 -0.24334 43 1PY -0.10694 -0.02070 44 1PZ 0.06440 0.05228 45 1D 0 0.66752 -0.24009 46 1D+1 0.31244 -0.47027 47 1D-1 0.19576 0.14679 48 1D+2 0.49966 0.63181 49 1D-2 0.17567 -0.28135 50 18 O 1S 0.01361 0.01770 51 1PX -0.14009 -0.06736 52 1PY -0.12184 -0.08045 53 1PZ -0.02628 0.00577 54 19 O 1S 0.00583 -0.13305 55 1PX 0.01895 -0.32364 56 1PY 0.04823 0.02182 57 1PZ -0.01473 0.11328 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12567 2 1PX 0.00464 1.05459 3 1PY 0.06761 -0.00944 1.05697 4 1PZ 0.02251 0.01571 0.03821 1.03205 5 2 H 1S 0.58225 -0.07564 0.65380 0.42883 0.83069 6 3 C 1S 0.23694 0.16040 0.02718 -0.42246 -0.02254 7 1PX -0.18615 0.05190 -0.03828 0.32019 0.01354 8 1PY -0.03301 -0.01532 0.07665 0.04278 0.00779 9 1PZ 0.42251 0.32574 0.06345 -0.54915 -0.01398 10 4 C 1S -0.01027 -0.00800 0.00093 0.02252 0.02797 11 1PX 0.01051 0.00904 0.00134 -0.03102 -0.03333 12 1PY -0.01078 -0.00385 0.00462 0.02852 0.02785 13 1PZ 0.00391 0.03846 -0.01713 -0.00013 -0.00349 14 5 C 1S -0.01418 -0.04684 0.01515 -0.01157 0.00622 15 1PX 0.00679 0.06681 -0.01989 0.03071 -0.00452 16 1PY -0.00736 -0.00142 0.00001 0.00719 0.00406 17 1PZ -0.00664 -0.03536 0.00590 -0.00360 0.00564 18 6 C 1S -0.00168 0.01350 0.01249 0.00525 0.04310 19 1PX -0.00339 -0.04527 0.00021 -0.01624 -0.00591 20 1PY -0.01250 0.02815 0.02755 -0.00861 0.05776 21 1PZ -0.00143 -0.03636 0.02984 0.00220 0.05778 22 7 C 1S 0.31989 -0.13708 -0.46607 0.14785 -0.01571 23 1PX 0.14468 0.75478 -0.29743 0.34648 -0.01229 24 1PY 0.46526 -0.31359 -0.47341 0.16555 -0.00413 25 1PZ -0.13992 0.34916 0.12522 0.19224 0.00823 26 8 H 1S -0.01674 0.00316 0.02113 -0.00601 -0.00792 27 9 C 1S 0.00212 0.00947 -0.00142 0.00266 0.00396 28 1PX -0.00359 -0.01773 0.00370 -0.00714 -0.00526 29 1PY 0.00389 0.00846 -0.00299 0.00225 0.00270 30 1PZ -0.00259 -0.00869 0.00241 -0.00635 -0.00610 31 10 H 1S -0.00068 0.00491 -0.00070 0.00236 -0.00004 32 11 H 1S -0.00136 -0.01437 0.00304 -0.00458 0.00047 33 12 C 1S 0.01440 0.00189 0.00134 -0.02534 -0.00281 34 1PX -0.02773 -0.01059 -0.00383 0.04499 0.00737 35 1PY -0.00819 -0.01064 0.00043 0.01114 0.00115 36 1PZ -0.03539 -0.04752 -0.00021 0.04366 0.00874 37 13 H 1S -0.00623 -0.00203 0.00008 0.01273 0.00690 38 14 H 1S 0.00345 0.00285 -0.00110 -0.00529 -0.00256 39 15 H 1S -0.01741 -0.01004 -0.00147 0.02431 -0.00865 40 16 H 1S 0.03712 -0.01982 -0.04221 0.00986 -0.00843 41 17 S 1S -0.00637 -0.01100 0.00019 0.00806 0.01058 42 1PX -0.00101 0.04754 -0.00445 0.01052 0.00022 43 1PY -0.01607 -0.06075 -0.00174 0.00306 0.00290 44 1PZ -0.01663 0.11671 -0.01639 0.07269 0.00624 45 1D 0 0.00390 -0.01272 0.00333 -0.00993 0.00314 46 1D+1 -0.00826 0.02024 -0.00142 0.01919 0.00354 47 1D-1 -0.00083 -0.01745 0.00118 -0.00209 0.00440 48 1D+2 0.00550 0.02278 0.00293 -0.00657 -0.00129 49 1D-2 -0.00478 -0.01842 0.00124 0.00156 0.00152 50 18 O 1S 0.01267 0.04686 0.00332 -0.00380 0.00889 51 1PX 0.02748 0.02908 0.01255 -0.01907 0.02128 52 1PY -0.00618 -0.01431 -0.00161 0.00769 0.00379 53 1PZ -0.05746 -0.04306 -0.00320 0.07247 0.03413 54 19 O 1S 0.00253 0.00657 -0.00044 -0.00405 -0.00159 55 1PX 0.01215 0.00821 0.00089 -0.02324 -0.00657 56 1PY 0.00655 0.02979 -0.00008 -0.00086 0.00261 57 1PZ 0.00284 -0.04724 0.00384 -0.02075 -0.00051 6 7 8 9 10 6 3 C 1S 1.09977 7 1PX 0.07293 0.84778 8 1PY 0.08128 -0.00528 1.01807 9 1PZ 0.02846 -0.08967 -0.06500 0.87275 10 4 C 1S 0.23891 0.33698 -0.32422 -0.04991 1.11194 11 1PX -0.31629 -0.31489 0.37872 0.07612 -0.03101 12 1PY 0.29463 0.39342 -0.27536 -0.04553 0.00963 13 1PZ 0.03135 0.06531 -0.03144 0.12643 0.00466 14 5 C 1S -0.01071 -0.02096 0.01962 -0.00448 0.27776 15 1PX -0.00736 -0.00220 0.02469 -0.00125 0.14867 16 1PY -0.01280 -0.03403 0.02144 -0.00285 0.43124 17 1PZ 0.00163 0.00858 -0.00843 0.00083 -0.11294 18 6 C 1S -0.03835 0.02294 0.01806 0.00215 -0.01538 19 1PX 0.01137 -0.06308 -0.00174 -0.02744 -0.02558 20 1PY -0.02397 0.01853 -0.00530 -0.01478 -0.01058 21 1PZ 0.01632 -0.03305 -0.01872 -0.07052 0.01687 22 7 C 1S 0.00278 -0.00703 0.00203 -0.00756 -0.01610 23 1PX -0.01993 0.01723 0.01299 0.00587 -0.04312 24 1PY -0.00090 0.00749 0.00494 -0.02738 0.00914 25 1PZ -0.00156 0.01502 0.02485 0.02544 -0.00754 26 8 H 1S 0.04402 -0.02580 -0.00419 0.07637 0.00324 27 9 C 1S 0.01735 0.02681 -0.02393 -0.00143 -0.01140 28 1PX -0.00972 -0.01351 0.01323 0.00187 -0.00564 29 1PY 0.02271 0.03581 -0.02729 -0.00173 -0.02808 30 1PZ 0.00450 0.01596 -0.00800 0.00147 0.00609 31 10 H 1S -0.00706 -0.01064 0.01044 -0.00018 0.05340 32 11 H 1S 0.00443 0.00354 -0.00587 -0.00057 -0.01596 33 12 C 1S -0.01894 -0.01094 -0.00046 0.00846 0.33622 34 1PX 0.02336 0.02332 -0.02679 -0.00483 -0.48890 35 1PY -0.02535 -0.00207 0.00750 0.00318 -0.13382 36 1PZ -0.01479 0.02155 0.01918 0.00703 0.14897 37 13 H 1S 0.05510 0.06086 -0.05155 -0.01283 -0.00488 38 14 H 1S -0.02042 -0.01916 0.01934 0.00374 -0.00946 39 15 H 1S 0.55341 0.20263 0.74220 -0.23245 -0.01916 40 16 H 1S 0.01365 -0.00261 -0.00373 0.00196 0.03912 41 17 S 1S 0.04191 -0.06774 -0.01530 -0.06431 0.00178 42 1PX 0.02356 -0.01463 -0.00133 -0.01181 -0.01724 43 1PY 0.02527 0.05644 0.05011 0.01887 -0.00101 44 1PZ -0.02062 0.03353 0.00937 0.02639 -0.01300 45 1D 0 -0.00119 -0.00545 -0.00404 -0.00792 0.00576 46 1D+1 -0.00126 -0.00412 -0.00345 -0.00263 0.00174 47 1D-1 0.01524 -0.04431 -0.02358 -0.03099 0.00291 48 1D+2 0.00040 -0.00392 -0.00402 -0.00601 -0.01355 49 1D-2 0.00454 0.01358 0.00845 0.00581 -0.00583 50 18 O 1S 0.07329 -0.20467 -0.08861 -0.18069 0.00530 51 1PX 0.25751 -0.29282 -0.19993 -0.40291 -0.06072 52 1PY 0.07430 -0.15012 0.07061 -0.11236 0.04809 53 1PZ 0.26841 -0.47752 -0.19228 -0.26545 0.00504 54 19 O 1S 0.00097 0.00137 -0.00105 0.00269 -0.00326 55 1PX -0.00615 0.00607 -0.00782 0.00547 -0.00513 56 1PY 0.00999 -0.05359 -0.03456 -0.04190 -0.00188 57 1PZ -0.00182 -0.00314 0.00280 -0.00182 0.00779 11 12 13 14 15 11 1PX 0.97880 12 1PY -0.00668 0.97445 13 1PZ 0.00489 0.00729 0.98228 14 5 C 1S -0.13620 -0.43731 0.11281 1.08865 15 1PX 0.04294 -0.23058 0.10208 0.00445 0.92464 16 1PY -0.18403 -0.54462 0.17615 0.01122 -0.00392 17 1PZ 0.08602 0.19393 0.17774 -0.00709 0.01583 18 6 C 1S 0.00612 0.01785 -0.00279 0.24097 -0.40818 19 1PX 0.00927 0.04305 -0.00994 0.44727 -0.57709 20 1PY -0.00844 0.01572 0.00347 0.00813 -0.00239 21 1PZ -0.00855 -0.01885 -0.00191 -0.16437 0.28102 22 7 C 1S 0.01014 0.00153 -0.00817 -0.00167 -0.00040 23 1PX 0.05010 -0.04704 -0.00543 0.00535 -0.00659 24 1PY -0.00512 -0.00166 0.01104 -0.00121 -0.00210 25 1PZ 0.01681 -0.02294 0.00589 0.00994 -0.01955 26 8 H 1S -0.00169 -0.00035 0.00541 0.02685 -0.04009 27 9 C 1S 0.00103 0.01760 -0.00209 0.33575 0.27168 28 1PX 0.00200 -0.00480 0.00258 -0.28972 0.03106 29 1PY 0.01834 0.03322 -0.01213 0.43916 0.36727 30 1PZ -0.00405 -0.00492 0.00505 0.05899 0.31639 31 10 H 1S -0.01878 -0.07400 0.01694 -0.00726 -0.02046 32 11 H 1S 0.00504 0.02442 -0.00511 -0.00913 0.01487 33 12 C 1S 0.45986 0.11864 -0.14291 -0.01085 -0.00615 34 1PX -0.43539 -0.13257 0.39184 0.01305 0.00094 35 1PY -0.13733 0.11540 0.18193 0.02709 0.00003 36 1PZ 0.39491 0.17464 0.82390 -0.00120 0.00238 37 13 H 1S -0.00608 -0.01759 0.00497 -0.01697 -0.01039 38 14 H 1S -0.01555 0.01363 0.00060 0.05453 0.02796 39 15 H 1S 0.02810 -0.01826 -0.00939 0.03830 0.01639 40 16 H 1S -0.01770 -0.04997 0.00893 -0.00095 0.00399 41 17 S 1S -0.00601 0.00423 -0.00171 -0.01126 0.01546 42 1PX 0.01534 -0.02424 -0.01142 0.02914 -0.04940 43 1PY -0.01171 -0.00265 -0.02056 0.00542 0.00173 44 1PZ 0.02064 0.00122 0.01847 -0.00755 0.01663 45 1D 0 -0.00620 0.00614 0.00340 -0.01340 0.02205 46 1D+1 -0.00180 0.01014 0.00599 -0.00639 0.00151 47 1D-1 -0.00253 0.00399 0.00095 0.00214 -0.00249 48 1D+2 0.01418 -0.01393 -0.00387 0.01814 -0.03280 49 1D-2 0.00401 -0.00793 -0.00417 -0.00277 0.01144 50 18 O 1S -0.00007 0.01557 0.01922 -0.00708 0.00454 51 1PX 0.04767 -0.05992 -0.02894 -0.01557 0.02186 52 1PY -0.03770 0.04725 0.02130 0.01055 -0.00806 53 1PZ 0.00093 0.01060 0.01013 -0.01697 0.01027 54 19 O 1S 0.00319 -0.00621 -0.00350 0.01128 -0.01788 55 1PX 0.00622 -0.01230 -0.00587 0.03130 -0.04320 56 1PY 0.00614 -0.00251 0.00522 -0.01225 0.01132 57 1PZ -0.01163 0.00822 -0.00383 -0.00104 0.00558 16 17 18 19 20 16 1PY 0.94867 17 1PZ 0.00065 0.94773 18 6 C 1S -0.01188 0.14893 1.13460 19 1PX -0.02072 0.30437 -0.05400 1.06559 20 1PY 0.08376 -0.00052 -0.03807 0.01283 1.11652 21 1PZ 0.01475 0.06152 -0.03810 0.04252 -0.04856 22 7 C 1S 0.00064 0.00599 0.23476 -0.05364 0.33794 23 1PX 0.01922 0.03048 0.04928 0.16650 0.05201 24 1PY -0.00171 -0.01186 -0.31910 0.05297 -0.32998 25 1PZ -0.00263 -0.00705 -0.30897 0.10938 -0.37473 26 8 H 1S -0.00042 0.00366 -0.01821 0.00095 -0.01854 27 9 C 1S -0.41093 -0.05698 -0.01659 -0.01392 0.01657 28 1PX 0.36631 0.31929 0.03465 0.02723 0.00220 29 1PY -0.35509 0.02315 0.00261 -0.02227 -0.00135 30 1PZ 0.02043 0.82299 -0.00166 -0.02569 0.00408 31 10 H 1S -0.00254 0.01040 -0.01895 -0.02583 0.00067 32 11 H 1S 0.01723 -0.00681 0.05291 0.07693 -0.00723 33 12 C 1S -0.01073 0.00266 0.01766 0.03322 0.00211 34 1PX 0.02143 -0.00223 -0.02418 -0.04408 -0.00058 35 1PY 0.02826 -0.00274 -0.01121 -0.01617 0.00018 36 1PZ -0.00304 0.01349 -0.00006 0.00498 -0.00102 37 13 H 1S -0.02265 0.00673 0.00422 0.00579 0.00169 38 14 H 1S 0.07025 -0.01964 -0.00783 -0.01418 -0.00259 39 15 H 1S 0.04897 -0.01214 0.01292 0.00072 0.00329 40 16 H 1S -0.00957 0.00803 0.53731 -0.23553 -0.73411 41 17 S 1S -0.00023 0.00679 0.06595 -0.10464 0.05664 42 1PX 0.00947 -0.03269 0.17233 -0.12322 0.09749 43 1PY 0.01101 0.00710 -0.07946 0.09643 0.04484 44 1PZ 0.00038 -0.01090 0.32037 -0.40526 0.18693 45 1D 0 -0.00070 0.00057 0.00383 -0.02642 0.02029 46 1D+1 -0.00096 -0.00588 0.08647 -0.10127 0.06192 47 1D-1 -0.00134 0.00728 -0.04099 0.05557 0.00678 48 1D+2 0.00437 -0.00774 0.03393 -0.00599 0.03690 49 1D-2 0.00342 0.00501 -0.03422 0.03129 -0.00089 50 18 O 1S -0.00564 0.00146 0.01391 -0.02787 -0.00601 51 1PX -0.00114 0.00499 0.00076 -0.01021 0.01688 52 1PY 0.00080 0.01026 0.01915 -0.02152 0.03468 53 1PZ -0.01209 0.01047 -0.02873 0.03422 -0.01958 54 19 O 1S 0.00168 -0.00540 0.00737 0.00921 0.00087 55 1PX 0.00160 0.00959 -0.05716 0.09324 -0.04476 56 1PY -0.00607 -0.00569 0.02834 -0.03027 -0.01615 57 1PZ -0.00167 0.02087 -0.11887 0.12134 -0.05735 21 22 23 24 25 21 1PZ 1.10624 22 7 C 1S 0.32043 1.11026 23 1PX 0.14619 -0.02775 0.97530 24 1PY -0.41525 -0.01697 0.01576 0.95444 25 1PZ -0.24312 0.07451 -0.03638 -0.03593 1.02205 26 8 H 1S -0.02758 0.58247 -0.33514 -0.18519 0.68874 27 9 C 1S 0.00107 0.01550 -0.00374 -0.01574 -0.02149 28 1PX -0.03268 -0.02771 -0.00449 0.03181 0.03227 29 1PY 0.00159 0.00859 -0.01006 -0.00744 -0.01525 30 1PZ -0.04579 -0.03693 -0.03855 0.05054 0.03229 31 10 H 1S 0.00790 0.00199 0.00111 -0.00170 -0.00291 32 11 H 1S -0.02708 -0.00389 0.00301 0.00364 0.00765 33 12 C 1S -0.01207 0.00390 0.00541 -0.00253 -0.00063 34 1PX 0.01507 -0.00738 -0.02162 0.00505 -0.00446 35 1PY 0.00675 -0.00291 -0.00639 0.00163 -0.00096 36 1PZ -0.00219 -0.00225 -0.03678 0.00855 -0.01539 37 13 H 1S -0.00255 -0.00131 -0.01149 0.00137 -0.00393 38 14 H 1S 0.00633 -0.00127 0.00397 0.00085 0.00285 39 15 H 1S 0.00069 0.03432 0.01720 0.04374 -0.01061 40 16 H 1S 0.26144 -0.00084 0.00289 -0.00794 -0.00020 41 17 S 1S -0.13613 0.01209 0.03709 -0.02107 0.00185 42 1PX -0.29341 -0.00137 0.00218 0.00767 0.00988 43 1PY 0.13662 0.01702 -0.03239 0.00405 -0.04730 44 1PZ -0.47653 0.00511 -0.04686 0.01713 -0.01917 45 1D 0 0.02239 0.01402 -0.00429 -0.01848 -0.02718 46 1D+1 -0.14081 0.00301 -0.00737 -0.00158 -0.00972 47 1D-1 0.06529 0.00819 0.01673 -0.01234 -0.00563 48 1D+2 -0.07172 -0.00214 -0.00805 0.00271 0.00110 49 1D-2 0.06806 0.00756 0.00030 -0.00734 -0.01261 50 18 O 1S -0.02824 -0.00795 0.01773 -0.00253 0.01866 51 1PX -0.01454 0.00155 0.04370 -0.02081 0.01603 52 1PY -0.04047 0.01531 0.02098 -0.01062 -0.00686 53 1PZ 0.04722 -0.02623 0.10084 -0.00992 0.06720 54 19 O 1S -0.01833 -0.00356 -0.00064 0.00305 0.00326 55 1PX 0.08465 -0.01872 -0.00657 0.01600 0.01516 56 1PY -0.03688 -0.01253 0.01404 0.00203 0.02209 57 1PZ 0.18039 -0.00515 0.01528 -0.00422 0.00537 26 27 28 29 30 26 8 H 1S 0.84559 27 9 C 1S -0.00355 1.12111 28 1PX 0.01103 0.03523 1.11302 29 1PY -0.00192 -0.05481 0.05075 1.07415 30 1PZ 0.01516 -0.00892 -0.02688 -0.01996 1.07624 31 10 H 1S -0.00190 0.55667 -0.28861 -0.72449 0.21021 32 11 H 1S 0.00611 0.55447 0.74934 0.02751 -0.30007 33 12 C 1S 0.00369 -0.01567 -0.01550 -0.00612 0.00043 34 1PX -0.00587 -0.00600 -0.03304 -0.00461 -0.04397 35 1PY -0.00185 0.01398 -0.00185 -0.00314 -0.03804 36 1PZ -0.00526 0.00452 -0.08492 -0.02341 -0.21221 37 13 H 1S -0.00026 0.00115 0.00449 0.00979 -0.00170 38 14 H 1S 0.00012 0.00545 0.00647 -0.00060 0.00075 39 15 H 1S -0.01312 -0.00725 0.00332 -0.01011 -0.00158 40 16 H 1S -0.01282 -0.01013 -0.00173 -0.01319 -0.01088 41 17 S 1S 0.00528 0.00603 0.00391 0.01041 0.02711 42 1PX 0.01998 0.00494 0.01074 0.00616 0.02684 43 1PY -0.01530 -0.00200 -0.00260 -0.00592 -0.01180 44 1PZ 0.02840 0.01662 0.02575 0.02910 0.10540 45 1D 0 -0.00716 0.00245 -0.00216 0.00285 0.00393 46 1D+1 0.00337 0.00465 0.00923 0.00851 0.03158 47 1D-1 -0.00540 -0.00022 -0.00531 -0.00272 -0.01400 48 1D+2 0.00732 -0.00161 0.00282 -0.00416 -0.00484 49 1D-2 -0.00715 -0.00066 -0.00197 -0.00156 -0.00326 50 18 O 1S 0.00781 0.00271 -0.00033 0.00460 0.00558 51 1PX 0.00542 0.00015 0.00613 0.00280 0.01904 52 1PY -0.00478 0.00225 -0.00378 0.00003 -0.00665 53 1PZ -0.00206 0.00302 -0.00997 0.00255 -0.01878 54 19 O 1S 0.00321 -0.00103 -0.00012 -0.00233 -0.00634 55 1PX 0.00268 -0.00704 -0.01039 -0.01449 -0.04998 56 1PY 0.00937 0.00167 0.00198 0.00424 0.01048 57 1PZ -0.00931 -0.00583 -0.01065 -0.01030 -0.03826 31 32 33 34 35 31 10 H 1S 0.83819 32 11 H 1S 0.00822 0.83486 33 12 C 1S 0.00611 0.00051 1.12099 34 1PX 0.00304 -0.00151 0.06284 1.04351 35 1PY -0.00353 -0.01047 0.01777 -0.03462 1.14183 36 1PZ -0.00219 0.00111 -0.02061 0.00015 -0.01211 37 13 H 1S -0.00226 0.03233 0.55446 0.58757 -0.55257 38 14 H 1S 0.00707 -0.00200 0.55635 0.18943 0.76453 39 15 H 1S 0.00905 -0.00274 -0.00795 0.00642 0.00857 40 16 H 1S 0.01691 0.00643 -0.00552 0.00674 0.00400 41 17 S 1S 0.00126 -0.00283 0.00242 0.00030 0.00126 42 1PX 0.00215 0.00292 0.00539 -0.00759 -0.00030 43 1PY 0.00070 0.00008 -0.00462 0.00039 -0.00627 44 1PZ 0.00389 -0.00795 0.00008 -0.00475 -0.00197 45 1D 0 0.00089 -0.00302 -0.00131 0.00302 0.00063 46 1D+1 0.00049 -0.00156 -0.00004 0.00032 -0.00057 47 1D-1 -0.00051 0.00063 0.00190 0.00016 0.00161 48 1D+2 -0.00016 0.00370 0.00306 -0.00366 0.00018 49 1D-2 0.00092 -0.00138 -0.00077 0.00017 -0.00022 50 18 O 1S -0.00093 -0.00067 0.00614 -0.00211 0.00355 51 1PX 0.00164 -0.00411 0.01763 0.00006 0.01081 52 1PY -0.00093 0.00184 -0.00380 0.00091 -0.00235 53 1PZ -0.00244 -0.00089 0.01671 -0.00509 0.00896 54 19 O 1S -0.00019 0.00214 0.00115 -0.00168 -0.00004 55 1PX -0.00252 0.00774 0.00245 -0.00400 -0.00039 56 1PY -0.00003 -0.00205 0.00291 0.00175 0.00443 57 1PZ -0.00196 0.00226 -0.00103 0.00220 -0.00018 36 37 38 39 40 36 1PZ 1.01449 37 13 H 1S -0.05998 0.84058 38 14 H 1S -0.18166 0.00412 0.84100 39 15 H 1S 0.00726 0.00115 0.01854 0.85071 40 16 H 1S -0.00195 -0.00231 0.00868 0.00801 0.81845 41 17 S 1S 0.01414 0.00043 -0.00036 0.01465 0.00057 42 1PX 0.00830 -0.00483 0.00143 0.03262 -0.01920 43 1PY -0.01937 0.00337 -0.00165 0.09499 -0.03763 44 1PZ -0.00943 -0.00238 -0.00038 0.01083 -0.00497 45 1D 0 0.00093 0.00138 -0.00026 -0.01228 -0.00224 46 1D+1 -0.00040 0.00125 -0.00113 -0.00456 -0.01374 47 1D-1 0.00797 -0.00007 0.00001 -0.01635 -0.01843 48 1D+2 0.00457 -0.00309 0.00082 -0.00188 -0.02478 49 1D-2 -0.00074 -0.00088 0.00067 0.02627 -0.00207 50 18 O 1S 0.02300 -0.00054 0.00037 -0.01117 0.01096 51 1PX 0.09070 -0.01568 0.00688 -0.00083 -0.00975 52 1PY -0.02112 0.00931 -0.00417 -0.00448 -0.04202 53 1PZ 0.05814 -0.00453 0.00197 -0.01700 0.01841 54 19 O 1S 0.00105 -0.00106 0.00043 0.00255 -0.00087 55 1PX -0.00208 -0.00207 0.00099 -0.01166 0.00466 56 1PY 0.01925 -0.00255 0.00134 -0.04087 0.02358 57 1PZ -0.00130 0.00253 -0.00090 -0.00355 0.00181 41 42 43 44 45 41 17 S 1S 1.85305 42 1PX 0.08569 0.73957 43 1PY -0.18197 -0.03191 0.81720 44 1PZ -0.26214 0.01105 0.09819 1.03865 45 1D 0 0.06098 0.06618 -0.09008 -0.02290 0.04859 46 1D+1 -0.00418 0.09337 -0.03933 0.00489 -0.00630 47 1D-1 0.04316 -0.02262 0.00119 -0.05938 0.01835 48 1D+2 -0.07243 -0.12945 0.00088 0.10648 -0.03718 49 1D-2 -0.04082 0.02348 0.01499 -0.01167 -0.03485 50 18 O 1S 0.00550 0.08492 0.23659 -0.01403 -0.02501 51 1PX -0.12737 0.08535 -0.31877 -0.00920 0.01713 52 1PY -0.11285 -0.33328 -0.55707 0.01662 0.13541 53 1PZ 0.03566 0.02423 0.22652 0.22074 -0.06324 54 19 O 1S 0.07840 -0.33433 0.04564 0.11980 -0.02997 55 1PX 0.24665 -0.58862 0.22755 0.45535 -0.04694 56 1PY 0.03848 0.14200 0.51720 -0.06988 0.08537 57 1PZ 0.00292 0.36829 -0.09862 0.24412 0.19256 46 47 48 49 50 46 1D+1 0.09432 47 1D-1 -0.01233 0.02512 48 1D+2 -0.00072 -0.01752 0.08310 49 1D-2 -0.02978 -0.02586 -0.00204 0.11283 50 18 O 1S -0.01215 -0.04142 -0.01042 0.04547 1.87970 51 1PX -0.04881 0.01656 0.16496 -0.03170 -0.07561 52 1PY 0.07697 0.08372 -0.03391 -0.24826 0.09905 53 1PZ 0.06426 0.05650 -0.07254 0.08310 -0.18743 54 19 O 1S -0.03818 -0.00083 0.05863 -0.00473 0.01488 55 1PX -0.21680 0.01798 0.16884 -0.02823 0.00131 56 1PY 0.07000 0.10289 -0.05180 -0.35390 -0.11264 57 1PZ -0.24151 0.06670 -0.21114 0.03317 -0.00498 51 52 53 54 55 51 1PX 1.57574 52 1PY -0.22323 1.55186 53 1PZ -0.21651 0.03566 1.56544 54 19 O 1S 0.04302 -0.04933 -0.02173 1.88289 55 1PX 0.12869 -0.00011 -0.10879 -0.25763 1.34881 56 1PY 0.09556 0.20476 -0.11251 0.02448 -0.00703 57 1PZ -0.03759 0.04561 -0.04123 0.08464 0.09456 56 57 56 1PY 1.68104 57 1PZ 0.00833 1.74687 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12567 2 1PX 0.00000 1.05459 3 1PY 0.00000 0.00000 1.05697 4 1PZ 0.00000 0.00000 0.00000 1.03205 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83069 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.09977 7 1PX 0.00000 0.84778 8 1PY 0.00000 0.00000 1.01807 9 1PZ 0.00000 0.00000 0.00000 0.87275 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.11194 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 0.97880 12 1PY 0.00000 0.97445 13 1PZ 0.00000 0.00000 0.98228 14 5 C 1S 0.00000 0.00000 0.00000 1.08865 15 1PX 0.00000 0.00000 0.00000 0.00000 0.92464 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 0.94867 17 1PZ 0.00000 0.94773 18 6 C 1S 0.00000 0.00000 1.13460 19 1PX 0.00000 0.00000 0.00000 1.06559 20 1PY 0.00000 0.00000 0.00000 0.00000 1.11652 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.10624 22 7 C 1S 0.00000 1.11026 23 1PX 0.00000 0.00000 0.97530 24 1PY 0.00000 0.00000 0.00000 0.95444 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.02205 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84559 27 9 C 1S 0.00000 1.12111 28 1PX 0.00000 0.00000 1.11302 29 1PY 0.00000 0.00000 0.00000 1.07415 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.07624 31 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 H 1S 0.83819 32 11 H 1S 0.00000 0.83486 33 12 C 1S 0.00000 0.00000 1.12099 34 1PX 0.00000 0.00000 0.00000 1.04351 35 1PY 0.00000 0.00000 0.00000 0.00000 1.14183 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.01449 37 13 H 1S 0.00000 0.84058 38 14 H 1S 0.00000 0.00000 0.84100 39 15 H 1S 0.00000 0.00000 0.00000 0.85071 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.81845 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.85305 42 1PX 0.00000 0.73957 43 1PY 0.00000 0.00000 0.81720 44 1PZ 0.00000 0.00000 0.00000 1.03865 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.04859 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09432 47 1D-1 0.00000 0.02512 48 1D+2 0.00000 0.00000 0.08310 49 1D-2 0.00000 0.00000 0.00000 0.11283 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87970 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.57574 52 1PY 0.00000 1.55186 53 1PZ 0.00000 0.00000 1.56544 54 19 O 1S 0.00000 0.00000 0.00000 1.88289 55 1PX 0.00000 0.00000 0.00000 0.00000 1.34881 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.68104 57 1PZ 0.00000 1.74687 Gross orbital populations: 1 1 1 C 1S 1.12567 2 1PX 1.05459 3 1PY 1.05697 4 1PZ 1.03205 5 2 H 1S 0.83069 6 3 C 1S 1.09977 7 1PX 0.84778 8 1PY 1.01807 9 1PZ 0.87275 10 4 C 1S 1.11194 11 1PX 0.97880 12 1PY 0.97445 13 1PZ 0.98228 14 5 C 1S 1.08865 15 1PX 0.92464 16 1PY 0.94867 17 1PZ 0.94773 18 6 C 1S 1.13460 19 1PX 1.06559 20 1PY 1.11652 21 1PZ 1.10624 22 7 C 1S 1.11026 23 1PX 0.97530 24 1PY 0.95444 25 1PZ 1.02205 26 8 H 1S 0.84559 27 9 C 1S 1.12111 28 1PX 1.11302 29 1PY 1.07415 30 1PZ 1.07624 31 10 H 1S 0.83819 32 11 H 1S 0.83486 33 12 C 1S 1.12099 34 1PX 1.04351 35 1PY 1.14183 36 1PZ 1.01449 37 13 H 1S 0.84058 38 14 H 1S 0.84100 39 15 H 1S 0.85071 40 16 H 1S 0.81845 41 17 S 1S 1.85305 42 1PX 0.73957 43 1PY 0.81720 44 1PZ 1.03865 45 1D 0 0.04859 46 1D+1 0.09432 47 1D-1 0.02512 48 1D+2 0.08310 49 1D-2 0.11283 50 18 O 1S 1.87970 51 1PX 1.57574 52 1PY 1.55186 53 1PZ 1.56544 54 19 O 1S 1.88289 55 1PX 1.34881 56 1PY 1.68104 57 1PZ 1.74687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269279 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.830688 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838373 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047464 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.909693 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.422952 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.062044 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845593 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.384517 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.838190 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.834863 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.320820 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840585 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 H 0.000000 0.000000 0.850709 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.818452 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812418 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572736 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659619 Mulliken charges: 1 1 C -0.269279 2 H 0.169312 3 C 0.161627 4 C -0.047464 5 C 0.090307 6 C -0.422952 7 C -0.062044 8 H 0.154407 9 C -0.384517 10 H 0.161810 11 H 0.165137 12 C -0.320820 13 H 0.159415 14 H 0.158996 15 H 0.149291 16 H 0.181548 17 S 1.187582 18 O -0.572736 19 O -0.659619 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099968 3 C 0.310918 4 C -0.047464 5 C 0.090307 6 C -0.241404 7 C 0.092363 9 C -0.057570 12 C -0.002409 17 S 1.187582 18 O -0.572736 19 O -0.659619 APT charges: 1 1 C -0.387638 2 H 0.204251 3 C 0.368118 4 C -0.057846 5 C 0.227642 6 C -0.587490 7 C 0.005114 8 H 0.172491 9 C -0.514709 10 H 0.210545 11 H 0.186278 12 C -0.411204 13 H 0.174674 14 H 0.206536 15 H 0.105456 16 H 0.174102 17 S 1.476438 18 O -0.777637 19 O -0.775109 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183387 3 C 0.473574 4 C -0.057846 5 C 0.227642 6 C -0.413388 7 C 0.177605 9 C -0.117886 12 C -0.029994 17 S 1.476438 18 O -0.777637 19 O -0.775109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6575 Y= -1.1143 Z= 0.5416 Tot= 3.8617 N-N= 3.512276280880D+02 E-N=-6.304248255775D+02 KE=-3.450294051490D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174877 -0.999063 2 O -1.113975 -0.984374 3 O -1.041018 -0.953632 4 O -1.010480 -0.991944 5 O -0.992835 -0.952949 6 O -0.904366 -0.877188 7 O -0.867342 -0.847370 8 O -0.801763 -0.734040 9 O -0.784305 -0.744194 10 O -0.712847 -0.711296 11 O -0.646217 -0.616021 12 O -0.640477 -0.560193 13 O -0.612991 -0.600429 14 O -0.600761 -0.537644 15 O -0.560666 -0.515149 16 O -0.549640 -0.451230 17 O -0.531218 -0.498831 18 O -0.525247 -0.499965 19 O -0.509946 -0.482493 20 O -0.484400 -0.402333 21 O -0.477756 -0.417535 22 O -0.474133 -0.393699 23 O -0.455966 -0.424300 24 O -0.436569 -0.417034 25 O -0.410839 -0.334185 26 O -0.400232 -0.294386 27 O -0.386291 -0.372269 28 O -0.366341 -0.359626 29 O -0.324335 -0.278098 30 V -0.011761 -0.278066 31 V -0.002840 -0.160264 32 V 0.013861 -0.209565 33 V 0.030738 -0.193944 34 V 0.046170 -0.141420 35 V 0.055576 -0.241843 36 V 0.111754 -0.210105 37 V 0.114566 -0.160532 38 V 0.126653 -0.216773 39 V 0.130975 -0.218804 40 V 0.135316 -0.214674 41 V 0.146375 -0.230435 42 V 0.184459 -0.243394 43 V 0.188363 -0.243581 44 V 0.194555 -0.179004 45 V 0.198097 -0.200309 46 V 0.202625 -0.147812 47 V 0.204979 -0.166229 48 V 0.205804 -0.227432 49 V 0.208991 -0.166636 50 V 0.211245 -0.218637 51 V 0.213814 -0.220585 52 V 0.215881 -0.261271 53 V 0.217659 -0.247178 54 V 0.226254 -0.246573 55 V 0.226809 -0.129183 56 V 0.231212 -0.117526 57 V 0.265774 -0.035421 Total kinetic energy from orbitals=-3.450294051490D+01 Exact polarizability: 118.122 7.065 107.601 -5.894 -8.023 57.147 Approx polarizability: 88.046 8.809 85.185 -7.794 -8.344 44.181 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 --- -2.9361 -1.6584 -0.3964 0.1026 0.1523 0.6908 Low frequencies --- 61.4895 114.6989 173.0979 Diagonal vibrational polarizability: 21.0994734 26.0295798 22.2871133 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 -- 61.4895 114.6989 173.0979 Red. masses -- 3.9446 6.6749 5.4272 Frc consts -- 0.0088 0.0517 0.0958 IR Inten -- 0.3062 3.4154 5.5051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.09 0.09 0.13 0.07 0.20 0.00 -0.03 2 1 0.04 -0.09 0.14 0.15 0.15 0.05 0.35 -0.03 0.03 3 6 0.01 0.01 0.09 0.03 0.06 0.05 0.03 0.01 -0.10 4 6 -0.03 -0.02 -0.04 -0.02 0.00 0.01 0.01 -0.03 -0.10 5 6 0.01 -0.01 0.05 -0.07 0.02 0.03 -0.01 -0.02 -0.09 6 6 -0.02 -0.02 -0.03 -0.02 0.11 0.15 -0.02 0.03 -0.12 7 6 -0.03 -0.07 0.02 0.03 0.16 0.10 0.13 0.01 -0.06 8 1 -0.04 -0.11 0.00 0.03 0.21 0.12 0.20 -0.01 -0.03 9 6 0.09 0.01 0.26 -0.22 -0.05 -0.19 0.06 -0.01 0.18 10 1 0.11 0.03 0.34 -0.28 -0.03 -0.22 0.06 0.02 0.28 11 1 0.13 0.02 0.36 -0.28 -0.13 -0.36 0.11 -0.03 0.30 12 6 -0.10 -0.06 -0.30 -0.02 -0.07 -0.06 0.10 -0.02 0.21 13 1 -0.13 -0.08 -0.45 -0.06 -0.12 -0.08 0.12 -0.03 0.37 14 1 -0.13 -0.07 -0.38 0.03 -0.10 -0.09 0.17 -0.02 0.30 15 1 0.03 0.02 0.16 0.07 0.03 0.00 0.06 -0.01 -0.12 16 1 -0.05 -0.03 -0.10 -0.04 0.14 0.22 -0.06 0.03 -0.14 17 16 0.03 0.05 -0.04 0.11 -0.03 0.02 -0.10 0.08 -0.04 18 8 -0.02 0.10 0.09 -0.06 0.10 0.13 -0.15 0.12 0.05 19 8 0.00 -0.02 -0.10 -0.01 -0.31 -0.26 -0.10 -0.25 0.05 4 5 6 A A A Frequencies -- 217.0954 288.5746 300.4082 Red. masses -- 6.8218 8.0476 3.0533 Frc consts -- 0.1894 0.3948 0.1623 IR Inten -- 19.7602 10.7253 2.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.04 0.05 0.07 0.00 0.06 -0.08 0.02 -0.05 2 1 0.36 -0.05 0.09 0.13 -0.01 0.10 -0.20 0.04 -0.10 3 6 -0.07 -0.04 -0.06 0.14 -0.01 0.09 -0.01 0.01 -0.03 4 6 -0.04 0.00 -0.07 0.18 0.08 0.10 -0.04 -0.01 -0.02 5 6 -0.01 -0.01 -0.04 0.02 0.11 0.03 0.00 -0.02 0.01 6 6 0.00 -0.02 0.06 -0.03 0.04 -0.03 0.03 -0.03 0.04 7 6 0.23 -0.03 0.11 -0.08 0.02 -0.02 -0.06 0.02 -0.03 8 1 0.47 -0.04 0.23 -0.22 0.03 -0.08 -0.15 0.06 -0.07 9 6 0.06 0.03 0.05 0.12 0.19 -0.07 0.19 0.11 -0.08 10 1 0.13 0.03 0.12 0.20 0.11 -0.26 0.41 0.03 -0.10 11 1 0.06 0.07 0.04 0.15 0.35 0.01 0.16 0.34 -0.16 12 6 -0.03 0.10 0.08 0.16 -0.06 -0.11 0.04 -0.25 0.04 13 1 0.04 0.17 0.15 0.06 -0.16 -0.22 -0.09 -0.42 0.16 14 1 -0.09 0.13 0.13 0.23 -0.10 -0.16 0.27 -0.33 -0.01 15 1 -0.13 -0.03 -0.10 0.01 0.00 0.03 0.04 0.00 -0.03 16 1 0.05 -0.02 0.10 0.08 0.01 -0.03 0.05 -0.03 0.06 17 16 -0.03 -0.13 0.05 -0.20 0.03 0.06 0.02 -0.01 0.03 18 8 -0.13 -0.05 0.05 0.23 -0.23 0.03 -0.12 0.09 0.07 19 8 -0.11 0.29 -0.34 -0.29 -0.11 -0.15 0.01 0.05 -0.02 7 8 9 A A A Frequencies -- 349.0698 362.3209 394.3760 Red. masses -- 3.9289 4.6300 2.7058 Frc consts -- 0.2821 0.3581 0.2479 IR Inten -- 8.4821 12.1556 5.3137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.02 0.17 -0.02 0.13 0.16 0.03 0.03 2 1 -0.05 -0.02 0.03 0.51 -0.10 0.30 0.42 0.02 0.08 3 6 -0.10 0.04 0.00 -0.05 0.07 0.03 0.03 -0.05 -0.02 4 6 -0.11 0.02 0.05 -0.02 0.13 -0.01 -0.06 -0.12 0.06 5 6 -0.07 0.00 0.03 -0.11 0.16 -0.03 -0.06 -0.11 0.10 6 6 -0.04 0.00 0.05 -0.11 0.04 -0.08 -0.08 -0.01 0.04 7 6 0.23 -0.06 0.16 -0.05 0.00 0.00 -0.07 0.08 -0.02 8 1 0.63 -0.12 0.34 -0.04 -0.04 -0.01 -0.18 0.16 -0.06 9 6 0.04 0.08 -0.02 -0.11 0.16 0.02 0.12 0.03 -0.07 10 1 0.16 0.03 -0.05 -0.14 0.17 0.01 0.37 -0.09 -0.20 11 1 0.04 0.22 -0.03 -0.08 0.15 0.10 0.11 0.33 -0.13 12 6 -0.09 -0.12 0.03 0.05 -0.11 0.00 -0.13 0.07 0.02 13 1 -0.18 -0.23 0.05 -0.12 -0.32 0.04 0.03 0.26 0.04 14 1 0.03 -0.17 -0.01 0.29 -0.20 -0.01 -0.37 0.13 -0.05 15 1 -0.09 0.05 0.06 -0.21 0.10 0.01 0.09 -0.08 -0.08 16 1 -0.14 0.01 -0.04 -0.05 0.03 -0.05 -0.18 0.04 0.08 17 16 0.01 0.09 -0.03 0.02 -0.14 -0.11 0.00 0.02 -0.05 18 8 0.12 -0.04 -0.20 0.00 -0.07 0.02 0.02 -0.01 -0.01 19 8 0.00 -0.08 0.00 0.12 0.04 0.12 0.03 0.00 0.04 10 11 12 A A A Frequencies -- 445.6862 470.4136 529.8182 Red. masses -- 3.3178 3.8472 3.1625 Frc consts -- 0.3883 0.5016 0.5230 IR Inten -- 15.1721 4.2934 20.8495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.09 0.22 0.07 -0.05 -0.02 0.05 2 1 -0.06 0.05 -0.04 -0.32 0.22 0.01 -0.16 0.07 -0.12 3 6 -0.03 -0.02 -0.02 0.02 0.04 0.14 0.00 -0.14 0.04 4 6 0.08 0.03 0.22 -0.05 -0.04 0.05 0.07 -0.04 -0.13 5 6 0.14 0.01 0.21 -0.01 -0.11 -0.17 0.03 0.02 0.05 6 6 0.04 0.03 -0.06 0.03 0.08 -0.09 0.05 0.09 0.12 7 6 0.11 0.01 -0.01 0.12 0.12 -0.05 -0.03 0.01 0.18 8 1 0.28 -0.06 0.05 0.21 0.01 -0.03 -0.05 0.03 0.17 9 6 0.00 -0.05 -0.04 0.08 -0.08 0.01 0.01 0.02 -0.01 10 1 -0.24 -0.09 -0.48 0.13 -0.08 0.06 0.23 0.08 0.51 11 1 0.08 -0.09 0.19 0.13 -0.04 0.13 -0.21 -0.04 -0.58 12 6 0.02 -0.03 -0.04 -0.07 -0.02 0.02 0.10 0.02 -0.01 13 1 0.06 -0.01 0.21 -0.18 -0.08 -0.47 0.15 0.06 0.02 14 1 -0.08 -0.12 -0.53 0.02 0.06 0.48 0.09 0.04 0.06 15 1 -0.03 -0.04 -0.11 0.05 -0.01 -0.01 -0.05 -0.12 0.04 16 1 -0.02 0.04 -0.09 -0.01 0.14 0.06 0.01 0.08 0.05 17 16 -0.06 -0.02 -0.10 -0.04 -0.06 -0.08 -0.05 0.03 -0.14 18 8 -0.12 0.03 0.04 0.05 -0.08 0.13 -0.06 -0.05 0.03 19 8 -0.02 0.03 0.02 0.01 0.02 0.03 0.01 0.02 0.03 13 14 15 A A A Frequencies -- 560.0011 609.6083 615.4063 Red. masses -- 2.6933 2.2173 1.6018 Frc consts -- 0.4976 0.4855 0.3574 IR Inten -- 8.0522 10.6928 7.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.10 0.00 0.02 -0.07 -0.03 0.03 0.06 2 1 0.32 -0.04 0.26 -0.22 -0.02 -0.06 -0.06 0.05 0.01 3 6 -0.11 0.07 0.03 0.07 0.09 0.00 -0.03 -0.04 0.03 4 6 -0.10 0.06 0.01 -0.04 0.02 0.01 -0.03 -0.02 -0.10 5 6 0.16 -0.02 0.03 -0.05 0.02 0.03 -0.01 -0.02 -0.10 6 6 0.15 0.02 -0.01 -0.03 -0.12 -0.01 0.01 0.06 -0.01 7 6 -0.06 0.02 -0.06 0.09 -0.03 -0.12 -0.02 0.02 0.04 8 1 -0.27 -0.02 -0.17 0.12 0.02 -0.08 -0.09 -0.02 0.00 9 6 0.05 -0.11 -0.01 -0.05 0.04 0.01 0.02 -0.01 0.00 10 1 0.00 -0.01 0.34 0.13 0.09 0.45 -0.11 -0.05 -0.29 11 1 -0.10 -0.37 -0.36 -0.23 0.00 -0.44 0.17 0.03 0.39 12 6 -0.08 -0.05 0.03 -0.04 0.01 0.01 0.00 -0.01 0.01 13 1 -0.18 -0.19 0.17 0.05 0.07 0.40 0.15 0.08 0.60 14 1 0.08 -0.13 -0.07 -0.15 -0.06 -0.38 -0.11 -0.10 -0.48 15 1 -0.19 0.08 0.00 0.00 0.07 -0.11 -0.07 -0.03 0.02 16 1 0.17 0.01 -0.02 -0.05 -0.10 -0.01 0.02 0.06 0.00 17 16 -0.01 0.04 0.01 0.01 0.03 -0.01 0.02 0.04 0.00 18 8 0.00 -0.06 -0.08 0.03 -0.10 0.14 0.00 -0.09 0.03 19 8 -0.03 0.00 -0.03 0.02 0.00 0.00 0.02 0.00 -0.01 16 17 18 A A A Frequencies -- 629.4781 699.7696 752.8628 Red. masses -- 2.6791 3.4277 4.6425 Frc consts -- 0.6255 0.9889 1.5504 IR Inten -- 58.3417 41.8823 4.2862 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.06 0.06 -0.02 -0.02 0.05 -0.03 -0.02 2 1 0.02 -0.02 -0.07 -0.27 -0.01 -0.08 0.09 0.00 -0.06 3 6 -0.03 -0.02 -0.04 0.08 0.11 0.03 -0.02 -0.03 -0.02 4 6 -0.01 0.03 0.01 -0.09 0.03 -0.12 0.11 0.07 0.35 5 6 0.00 0.02 0.04 0.01 0.02 0.02 -0.12 -0.04 -0.34 6 6 0.04 -0.06 0.08 0.13 -0.15 0.23 0.06 -0.07 0.15 7 6 0.00 -0.02 -0.02 0.04 -0.02 0.01 0.00 0.00 0.05 8 1 -0.11 0.09 -0.04 -0.31 0.21 -0.08 -0.31 0.19 -0.05 9 6 -0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 10 1 -0.19 -0.02 -0.32 -0.24 -0.02 -0.33 0.10 0.07 0.40 11 1 0.10 0.02 0.31 0.12 -0.05 0.37 0.03 -0.07 0.06 12 6 -0.01 0.00 0.00 -0.05 0.01 0.02 0.02 0.00 -0.03 13 1 -0.17 -0.13 -0.46 -0.08 -0.04 0.14 0.02 0.00 -0.01 14 1 0.17 0.06 0.47 0.03 -0.01 0.06 -0.09 -0.07 -0.45 15 1 -0.20 -0.04 -0.24 0.09 0.14 0.12 -0.05 -0.05 -0.11 16 1 0.02 -0.06 0.02 0.25 -0.13 0.34 0.19 -0.05 0.26 17 16 0.04 0.12 -0.02 -0.08 -0.04 -0.10 -0.01 0.02 -0.03 18 8 -0.12 -0.19 0.07 0.09 0.09 0.00 -0.08 0.03 -0.07 19 8 0.05 0.01 -0.02 -0.04 0.01 0.02 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6506 841.1100 860.3454 Red. masses -- 2.2655 3.9876 1.9114 Frc consts -- 0.8967 1.6621 0.8336 IR Inten -- 11.3372 4.9104 7.3559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 0.01 0.03 0.16 0.21 -0.08 0.03 -0.03 2 1 0.51 -0.09 0.37 -0.43 0.12 0.16 0.51 -0.01 0.13 3 6 -0.08 0.08 0.02 -0.08 -0.13 0.11 0.01 -0.13 0.01 4 6 0.07 0.04 -0.06 0.06 -0.07 -0.04 -0.03 -0.08 0.01 5 6 -0.02 -0.08 0.00 -0.07 0.04 0.06 0.02 0.10 -0.03 6 6 -0.06 -0.13 0.10 0.04 -0.13 0.01 0.09 -0.03 0.02 7 6 -0.06 0.03 -0.07 0.15 0.00 -0.19 -0.04 0.02 -0.06 8 1 0.48 0.01 0.20 -0.31 -0.09 -0.41 0.39 -0.10 0.11 9 6 0.02 -0.08 0.00 -0.09 0.08 0.03 -0.01 0.11 -0.01 10 1 0.16 -0.15 -0.08 0.03 0.03 -0.04 -0.30 0.22 0.07 11 1 0.04 0.05 0.02 -0.10 0.27 -0.03 -0.01 -0.15 0.05 12 6 0.12 0.04 -0.04 0.09 -0.03 -0.02 -0.06 -0.06 0.03 13 1 0.13 0.03 0.01 0.24 0.17 -0.07 0.05 0.08 -0.02 14 1 0.21 0.01 -0.07 -0.11 0.06 0.05 -0.27 0.02 0.07 15 1 -0.14 0.10 0.04 -0.03 -0.15 0.08 0.22 -0.17 0.02 16 1 -0.07 -0.07 0.23 0.04 -0.11 0.09 0.34 -0.06 0.12 17 16 0.00 0.01 -0.01 0.01 0.02 0.02 -0.01 0.01 -0.01 18 8 0.00 0.00 0.00 -0.08 0.01 -0.15 0.03 0.02 0.03 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.1281 947.7958 965.3966 Red. masses -- 1.7851 1.5816 1.5879 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6670 4.3810 1.9448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.05 -0.01 -0.04 0.12 -0.03 0.05 2 1 0.10 -0.16 0.21 0.30 -0.04 0.06 -0.49 0.03 -0.16 3 6 0.00 0.17 -0.03 0.00 -0.05 -0.01 0.03 0.02 0.01 4 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 6 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.01 0.00 -0.01 6 6 0.07 0.07 0.00 0.11 0.06 -0.02 0.06 0.03 0.01 7 6 0.01 -0.04 0.03 0.04 -0.02 -0.01 -0.14 0.01 -0.06 8 1 -0.16 -0.06 -0.06 -0.14 -0.09 -0.12 0.64 -0.18 0.26 9 6 -0.04 -0.01 0.02 -0.12 -0.05 0.05 -0.04 -0.03 0.02 10 1 0.13 -0.07 -0.05 0.42 -0.24 -0.13 0.17 -0.10 -0.06 11 1 -0.03 0.19 0.00 -0.10 0.57 -0.03 -0.03 0.22 -0.01 12 6 0.04 -0.13 0.01 -0.03 0.06 0.00 -0.01 -0.01 0.01 13 1 0.42 0.40 -0.18 -0.20 -0.18 0.08 0.00 0.01 -0.01 14 1 -0.54 0.12 0.12 0.24 -0.06 -0.06 -0.04 0.00 -0.01 15 1 -0.13 0.16 -0.07 0.08 -0.06 0.02 -0.02 0.02 -0.01 16 1 0.13 0.03 -0.03 0.25 0.02 0.04 0.26 0.00 0.12 17 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 -0.02 -0.02 0.00 0.02 0.01 0.03 -0.03 -0.01 -0.03 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.1868 1030.3183 1041.7885 Red. masses -- 3.5229 1.3596 1.3570 Frc consts -- 2.1901 0.8504 0.8677 IR Inten -- 105.2506 35.0601 108.4908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.01 2 1 0.13 -0.27 0.45 -0.01 0.00 -0.01 0.00 0.01 -0.04 3 6 0.29 0.11 0.15 -0.01 0.00 0.00 -0.02 -0.01 0.01 4 6 -0.01 -0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 5 6 -0.03 -0.01 0.00 -0.02 -0.01 -0.05 0.00 0.00 -0.01 6 6 0.02 0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 7 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 8 1 0.09 -0.07 0.03 -0.02 0.00 -0.01 -0.01 0.04 -0.01 9 6 0.03 0.03 0.01 0.06 0.02 0.15 0.02 0.00 0.04 10 1 -0.14 0.06 -0.06 -0.24 -0.08 -0.60 -0.07 -0.03 -0.19 11 1 -0.01 -0.11 -0.05 -0.24 -0.09 -0.61 -0.07 -0.03 -0.19 12 6 -0.03 0.07 0.02 -0.01 -0.01 -0.05 0.04 0.02 0.15 13 1 -0.20 -0.16 0.04 0.06 0.04 0.20 -0.15 -0.09 -0.63 14 1 0.18 -0.06 -0.15 0.05 0.04 0.20 -0.19 -0.10 -0.62 15 1 0.52 -0.07 -0.03 -0.02 0.00 0.00 -0.06 0.03 0.11 16 1 -0.17 0.07 -0.10 0.06 0.02 0.10 0.03 0.02 0.08 17 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.18 -0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 19 8 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4430 1076.8267 1086.3251 Red. masses -- 1.7462 4.2557 1.6084 Frc consts -- 1.1767 2.9075 1.1183 IR Inten -- 36.4314 180.5445 53.4410 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.13 0.01 0.03 -0.03 -0.02 -0.03 0.03 2 1 0.03 -0.11 -0.05 0.17 0.18 -0.22 -0.14 -0.15 0.19 3 6 -0.03 -0.05 0.14 0.00 -0.04 0.06 -0.01 0.01 -0.07 4 6 0.00 0.02 0.01 -0.02 0.03 0.00 0.01 -0.03 0.00 5 6 0.01 0.00 0.01 0.03 0.03 -0.04 -0.01 -0.02 0.03 6 6 -0.03 0.08 0.00 0.06 -0.08 0.02 -0.06 0.05 -0.02 7 6 0.05 0.00 -0.09 -0.03 0.04 0.02 0.02 -0.03 -0.02 8 1 0.05 0.33 0.00 0.09 0.20 0.11 -0.07 -0.27 -0.12 9 6 0.00 0.00 -0.02 -0.04 -0.01 0.04 0.02 0.01 -0.02 10 1 0.02 0.01 0.06 0.10 -0.08 -0.10 -0.05 0.05 0.08 11 1 0.03 -0.01 0.05 -0.05 0.19 -0.05 0.03 -0.10 0.04 12 6 0.00 -0.02 -0.02 0.00 -0.03 0.01 0.00 0.02 0.00 13 1 0.07 0.05 0.10 0.06 0.05 -0.02 -0.05 -0.05 -0.01 14 1 -0.05 0.03 0.10 -0.13 0.02 0.01 0.09 -0.02 -0.02 15 1 -0.24 0.19 0.70 -0.15 0.01 0.04 0.00 -0.06 -0.26 16 1 -0.04 0.21 0.37 -0.23 -0.21 -0.65 0.26 0.21 0.75 17 16 0.01 0.00 0.00 0.17 -0.02 -0.05 0.06 0.01 -0.02 18 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 19 8 -0.01 0.00 0.00 -0.34 0.04 0.11 -0.12 0.01 0.04 31 32 33 A A A Frequencies -- 1115.5166 1146.6152 1192.3285 Red. masses -- 1.7654 1.1699 1.2257 Frc consts -- 1.2944 0.9063 1.0266 IR Inten -- 89.1720 2.0034 3.3266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.02 -0.01 -0.02 0.02 -0.01 0.01 2 1 0.20 0.28 -0.32 -0.25 -0.29 0.39 0.00 0.06 -0.09 3 6 0.07 0.03 0.04 -0.07 -0.01 0.03 -0.08 0.03 -0.05 4 6 -0.02 0.03 -0.01 0.00 -0.03 0.00 -0.01 0.04 0.01 5 6 0.04 0.02 0.02 0.05 0.03 -0.02 0.04 0.02 -0.02 6 6 -0.11 -0.10 -0.12 -0.06 0.02 -0.01 -0.01 -0.01 0.01 7 6 0.01 0.03 0.11 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 -0.11 0.08 0.05 0.01 0.63 0.17 -0.03 -0.12 -0.04 9 6 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.01 10 1 0.13 -0.07 0.02 0.07 -0.04 -0.02 0.06 -0.04 -0.02 11 1 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 0.05 -0.01 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 13 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 -0.04 14 1 -0.07 0.02 0.03 0.02 -0.01 -0.01 -0.02 0.00 0.01 15 1 0.08 0.05 0.16 0.25 -0.17 -0.24 0.85 -0.11 0.36 16 1 0.72 -0.24 0.21 0.27 -0.13 -0.13 -0.22 0.10 0.12 17 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 -0.05 -0.03 -0.04 0.01 0.00 0.01 -0.01 -0.04 0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.2669 1229.9892 1262.9145 Red. masses -- 1.9592 2.0927 1.8212 Frc consts -- 1.6574 1.8653 1.7114 IR Inten -- 21.0482 8.1352 42.6582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 0.04 -0.05 -0.07 0.02 0.01 -0.05 2 1 0.08 0.03 -0.06 0.22 0.27 -0.51 0.00 -0.02 -0.01 3 6 0.09 -0.09 0.07 -0.14 0.10 0.21 -0.02 -0.03 0.04 4 6 -0.07 0.17 -0.02 0.02 -0.08 -0.02 -0.02 0.06 -0.01 5 6 0.11 0.06 -0.04 -0.04 -0.03 0.03 0.00 0.01 0.00 6 6 -0.05 -0.02 0.01 0.04 0.03 -0.02 -0.13 0.11 0.16 7 6 0.01 -0.03 -0.02 -0.01 -0.04 -0.01 0.04 -0.02 -0.07 8 1 0.01 0.03 0.01 0.00 -0.05 -0.02 -0.02 -0.53 -0.22 9 6 -0.02 -0.05 0.01 0.01 0.02 -0.01 0.02 -0.02 -0.01 10 1 0.21 -0.13 -0.06 -0.12 0.07 0.04 0.22 -0.12 -0.08 11 1 0.00 0.11 -0.01 0.00 0.00 0.00 0.04 -0.29 0.04 12 6 -0.01 -0.07 0.02 0.03 0.02 -0.01 0.01 -0.02 0.00 13 1 0.10 0.11 -0.04 0.07 0.06 0.00 0.04 0.04 -0.01 14 1 -0.30 0.06 0.05 0.20 -0.05 -0.06 -0.07 0.02 0.01 15 1 -0.04 -0.22 -0.57 0.19 -0.23 -0.59 0.06 -0.06 -0.02 16 1 -0.41 0.23 0.34 0.01 0.05 0.06 0.41 -0.28 -0.42 17 16 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.03 -0.02 0.01 0.02 -0.02 0.01 0.01 0.01 19 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3053 1313.5877 1330.6707 Red. masses -- 2.1584 2.4657 1.2065 Frc consts -- 2.1867 2.5068 1.2587 IR Inten -- 13.7148 7.6019 18.6880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.16 0.04 0.01 -0.09 -0.01 0.00 0.01 2 1 0.19 0.29 -0.34 -0.15 -0.26 0.32 0.01 0.02 -0.02 3 6 0.05 0.00 -0.08 0.01 -0.08 0.04 0.02 -0.01 -0.01 4 6 -0.04 0.07 0.00 -0.08 0.17 -0.01 -0.03 -0.01 0.01 5 6 -0.10 -0.06 0.04 -0.15 -0.10 0.07 0.07 -0.01 -0.02 6 6 0.03 0.10 0.02 0.10 -0.04 -0.10 -0.05 0.02 0.04 7 6 0.02 -0.13 -0.11 -0.02 0.09 0.08 0.01 -0.01 -0.02 8 1 0.07 0.62 0.14 -0.01 -0.14 0.00 0.00 -0.04 -0.02 9 6 0.02 0.02 -0.01 0.02 0.01 -0.01 0.02 -0.05 0.00 10 1 0.09 -0.04 -0.04 -0.01 0.00 0.00 -0.46 0.17 0.16 11 1 0.02 -0.29 0.04 0.00 -0.25 0.02 0.01 0.57 -0.08 12 6 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.04 -0.01 0.01 13 1 0.16 0.21 -0.09 0.39 0.47 -0.18 0.24 0.33 -0.12 14 1 0.16 -0.05 -0.03 0.34 -0.12 -0.07 0.39 -0.16 -0.08 15 1 0.10 0.00 0.00 0.12 -0.11 -0.05 -0.07 0.03 0.03 16 1 0.16 0.00 -0.06 0.12 -0.03 -0.02 0.07 -0.05 -0.06 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1915 1734.3691 1790.8211 Red. masses -- 1.4347 8.5862 9.7844 Frc consts -- 1.5410 15.2172 18.4880 IR Inten -- 48.4443 12.5705 9.0768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.17 0.52 -0.21 0.00 0.01 0.00 2 1 0.00 0.01 0.00 -0.05 0.22 0.22 0.00 0.01 0.01 3 6 0.01 0.02 -0.01 -0.02 -0.04 0.00 -0.01 -0.01 0.01 4 6 -0.01 -0.11 0.02 -0.01 0.01 0.00 0.24 0.00 -0.07 5 6 0.07 0.09 -0.04 0.00 -0.02 0.00 -0.37 0.53 0.08 6 6 -0.01 -0.03 0.00 0.01 0.05 -0.01 0.05 -0.02 -0.02 7 6 0.00 0.00 0.01 -0.15 -0.55 0.12 0.01 -0.02 0.00 8 1 -0.01 -0.04 -0.01 -0.11 -0.02 0.30 0.00 0.02 0.00 9 6 -0.05 0.04 0.01 0.00 0.01 0.00 0.29 -0.43 -0.06 10 1 0.47 -0.17 -0.16 0.00 0.01 0.00 -0.10 -0.25 0.08 11 1 -0.02 -0.37 0.06 0.00 -0.01 0.00 0.26 0.01 -0.10 12 6 -0.07 0.00 0.02 0.01 0.00 0.00 -0.20 -0.05 0.06 13 1 0.22 0.34 -0.12 0.00 0.00 0.00 -0.08 0.08 0.01 14 1 0.51 -0.21 -0.10 0.00 0.00 0.00 0.01 -0.12 0.02 15 1 -0.15 0.06 0.04 -0.07 0.09 0.19 0.02 -0.03 0.01 16 1 -0.16 0.06 0.07 -0.07 0.08 0.22 -0.10 0.04 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9070 2706.4768 2719.9033 Red. masses -- 9.9172 1.0677 1.0705 Frc consts -- 19.0348 4.6080 4.6661 IR Inten -- 0.7830 56.4625 41.8239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 0.02 0.01 3 6 -0.04 0.02 0.01 -0.02 -0.07 0.02 0.00 0.00 0.00 4 6 0.60 0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.02 -0.06 0.02 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.05 -0.03 0.10 9 6 -0.09 0.16 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 10 1 0.00 0.10 -0.01 0.00 0.00 0.00 -0.06 -0.21 0.05 11 1 -0.09 0.00 0.03 -0.01 0.00 0.00 -0.17 0.01 0.07 12 6 -0.48 -0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.21 0.19 0.03 0.05 -0.04 -0.01 0.03 -0.02 0.00 14 1 -0.09 -0.26 0.07 -0.03 -0.09 0.02 -0.01 -0.02 0.01 15 1 0.09 -0.02 -0.02 0.26 0.91 -0.27 -0.01 -0.05 0.01 16 1 0.03 -0.05 -0.01 0.01 0.05 -0.02 0.28 0.85 -0.30 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7884 2728.9336 2756.4116 Red. masses -- 1.0943 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8031 IR Inten -- 86.0963 70.5944 107.4581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 2 1 0.00 0.01 0.01 0.00 0.00 0.00 0.04 -0.33 -0.22 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.06 8 1 0.01 0.00 -0.01 -0.02 -0.01 0.04 -0.38 -0.22 0.79 9 6 0.01 0.01 -0.01 -0.06 -0.04 0.03 0.00 0.00 0.00 10 1 -0.03 -0.11 0.03 0.17 0.59 -0.14 0.00 0.01 0.00 11 1 -0.13 0.01 0.05 0.64 -0.05 -0.25 -0.02 0.00 0.01 12 6 -0.03 0.08 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 13 1 0.55 -0.43 -0.07 0.11 -0.08 -0.01 0.00 0.00 0.00 14 1 -0.22 -0.61 0.16 -0.05 -0.13 0.04 0.00 -0.01 0.00 15 1 -0.02 -0.10 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 16 1 -0.03 -0.09 0.03 0.08 0.25 -0.09 -0.03 -0.09 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3747 2781.2456 2789.7437 Red. masses -- 1.0809 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8371 IR Inten -- 153.5476 176.4783 145.1036 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 -0.08 0.76 0.49 -0.01 0.06 0.04 0.01 -0.06 -0.04 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.16 -0.09 0.34 -0.01 -0.01 0.02 0.02 0.01 -0.05 9 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 -0.01 10 1 0.01 0.03 -0.01 0.11 0.32 -0.09 0.21 0.58 -0.16 11 1 -0.03 0.00 0.01 -0.29 0.00 0.12 -0.56 0.00 0.22 12 6 0.01 0.00 0.00 -0.05 -0.02 0.02 0.03 0.01 -0.01 13 1 -0.06 0.05 0.01 0.45 -0.39 -0.05 -0.25 0.21 0.03 14 1 -0.02 -0.07 0.02 0.17 0.59 -0.15 -0.09 -0.31 0.08 15 1 0.02 0.05 -0.02 0.01 0.03 -0.01 -0.01 -0.02 0.01 16 1 -0.02 -0.06 0.02 0.00 0.01 0.00 0.01 0.04 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.859321841.446052089.03159 X 0.99940 -0.01029 -0.03312 Y 0.01004 0.99992 -0.00780 Z 0.03320 0.00747 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): 1.66511 0.98007 0.86391 Zero-point vibrational energy 353088.9 (Joules/Mol) 84.39027 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.47 165.03 249.05 312.35 415.19 (Kelvin) 432.22 502.23 521.30 567.42 641.24 676.82 762.29 805.72 877.09 885.43 905.68 1006.81 1083.20 1179.29 1210.17 1237.84 1338.25 1363.67 1388.99 1477.89 1482.40 1498.90 1538.69 1549.31 1562.98 1604.98 1649.72 1715.49 1724.04 1769.68 1817.05 1886.67 1889.96 1914.54 1942.62 2495.37 2576.59 2596.86 3894.01 3913.33 3918.92 3926.32 3965.86 3990.26 4001.59 4013.81 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144079 Thermal correction to Enthalpy= 0.145023 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100396 Sum of electronic and thermal Energies= 0.109991 Sum of electronic and thermal Enthalpies= 0.110935 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.411 37.981 95.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.020 24.317 Vibration 1 0.597 1.973 4.409 Vibration 2 0.608 1.937 3.188 Vibration 3 0.627 1.876 2.402 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 1.170 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 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138713D-45 -45.857882 -105.591676 Total V=0 0.100124D+17 16.000540 36.842604 Vib (Bot) 0.221676D-59 -59.654281 -137.359059 Vib (Bot) 1 0.335776D+01 0.526049 1.211273 Vib (Bot) 2 0.178383D+01 0.251353 0.578761 Vib (Bot) 3 0.116304D+01 0.065596 0.151041 Vib (Bot) 4 0.912240D+00 -0.039891 -0.091852 Vib (Bot) 5 0.663197D+00 -0.178358 -0.410684 Vib (Bot) 6 0.632916D+00 -0.198654 -0.457418 Vib (Bot) 7 0.528865D+00 -0.276655 -0.637022 Vib (Bot) 8 0.505096D+00 -0.296626 -0.683007 Vib (Bot) 9 0.453798D+00 -0.343137 -0.790103 Vib (Bot) 10 0.386115D+00 -0.413283 -0.951620 Vib (Bot) 11 0.358441D+00 -0.445583 -1.025992 Vib (Bot) 12 0.301907D+00 -0.520126 -1.197635 Vib (Bot) 13 0.277539D+00 -0.556676 -1.281793 Vib (Bot) 14 0.242520D+00 -0.615252 -1.416670 Vib (Bot) 15 0.238784D+00 -0.621995 -1.432196 Vib (V=0) 0.160008D+03 2.204141 5.075221 Vib (V=0) 1 0.389478D+01 0.590483 1.359637 Vib (V=0) 2 0.235258D+01 0.371544 0.855511 Vib (V=0) 3 0.176597D+01 0.246983 0.568699 Vib (V=0) 4 0.154028D+01 0.187600 0.431964 Vib (V=0) 5 0.133056D+01 0.124034 0.285600 Vib (V=0) 6 0.130659D+01 0.116138 0.267418 Vib (V=0) 7 0.122780D+01 0.089129 0.205227 Vib (V=0) 8 0.121072D+01 0.083043 0.191215 Vib (V=0) 9 0.117523D+01 0.070122 0.161462 Vib (V=0) 10 0.113173D+01 0.053743 0.123749 Vib (V=0) 11 0.111521D+01 0.047356 0.109040 Vib (V=0) 12 0.108408D+01 0.035061 0.080731 Vib (V=0) 13 0.107186D+01 0.030140 0.069399 Vib (V=0) 14 0.105571D+01 0.023546 0.054216 Vib (V=0) 15 0.105409D+01 0.022878 0.052680 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730945D+06 5.863885 13.502094 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002352 0.000032015 0.000002793 2 1 -0.000010139 -0.000010630 -0.000008816 3 6 0.000032022 -0.000036876 -0.000016788 4 6 0.000013697 0.000018651 0.000017990 5 6 -0.000009123 0.000001871 0.000020032 6 6 0.000036840 0.000002525 0.000090444 7 6 -0.000032189 -0.000021670 0.000011215 8 1 0.000009598 0.000003827 0.000002250 9 6 0.000009135 -0.000008431 -0.000005592 10 1 0.000001380 0.000003025 -0.000003891 11 1 0.000001581 0.000001811 -0.000001858 12 6 -0.000013238 -0.000014108 -0.000011351 13 1 -0.000001418 0.000000234 0.000002012 14 1 0.000003040 -0.000002219 0.000000571 15 1 -0.000006039 0.000020031 0.000001228 16 1 0.000001151 0.000005878 -0.000004995 17 16 -0.000030619 0.000042661 -0.000115867 18 8 -0.000001251 -0.000033245 0.000016114 19 8 -0.000006780 -0.000005351 0.000004507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115867 RMS 0.000024964 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100438 RMS 0.000012426 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 0.00837 0.01019 0.01109 0.01396 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02959 Eigenvalues --- 0.03440 0.03639 0.04373 0.04495 0.04783 Eigenvalues --- 0.04958 0.05851 0.08143 0.08479 0.08542 Eigenvalues --- 0.08662 0.09518 0.09719 0.09955 0.10555 Eigenvalues --- 0.10655 0.10683 0.13674 0.14238 0.14875 Eigenvalues --- 0.15763 0.16384 0.19890 0.25062 0.25902 Eigenvalues --- 0.26166 0.26821 0.26903 0.27138 0.27774 Eigenvalues --- 0.28027 0.28181 0.30548 0.32525 0.34406 Eigenvalues --- 0.36096 0.43419 0.48666 0.64798 0.77177 Eigenvalues --- 0.78139 Angle between quadratic step and forces= 69.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00070332 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04076 0.00000 0.00000 0.00001 0.00001 2.04077 R2 2.84941 0.00000 0.00000 -0.00004 -0.00004 2.84936 R3 2.53820 0.00001 0.00000 0.00003 0.00003 2.53823 R4 2.89136 0.00000 0.00000 -0.00001 -0.00001 2.89135 R5 2.09373 0.00002 0.00000 0.00009 0.00009 2.09383 R6 2.73373 0.00000 0.00000 0.00000 0.00000 2.73373 R7 2.80694 0.00000 0.00000 -0.00002 -0.00002 2.80692 R8 2.51884 -0.00002 0.00000 -0.00003 -0.00003 2.51880 R9 2.84739 0.00000 0.00000 -0.00010 -0.00010 2.84728 R10 2.52443 0.00001 0.00000 0.00002 0.00002 2.52445 R11 2.82298 0.00002 0.00000 -0.00001 -0.00001 2.82298 R12 2.08753 -0.00001 0.00000 -0.00007 -0.00007 2.08746 R13 3.55362 0.00010 0.00000 0.00082 0.00082 3.55444 R14 2.04813 0.00000 0.00000 -0.00002 -0.00002 2.04811 R15 2.04053 0.00000 0.00000 -0.00001 -0.00001 2.04051 R16 2.04233 0.00000 0.00000 0.00001 0.00001 2.04233 R17 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04360 0.00000 0.00000 -0.00001 -0.00001 2.04359 R19 3.20701 -0.00003 0.00000 -0.00029 -0.00029 3.20672 R20 2.75195 0.00001 0.00000 -0.00001 -0.00001 2.75194 A1 2.07893 0.00001 0.00000 0.00009 0.00009 2.07902 A2 2.19473 -0.00001 0.00000 -0.00006 -0.00006 2.19467 A3 2.00914 0.00000 0.00000 -0.00005 -0.00005 2.00909 A4 1.89164 0.00001 0.00000 0.00001 0.00001 1.89165 A5 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A6 1.90243 0.00000 0.00000 -0.00008 -0.00008 1.90235 A7 1.99805 -0.00001 0.00000 -0.00011 -0.00011 1.99794 A8 1.85236 0.00001 0.00000 0.00020 0.00020 1.85256 A9 1.95370 0.00000 0.00000 -0.00005 -0.00005 1.95365 A10 2.13656 0.00000 0.00000 -0.00001 -0.00001 2.13655 A11 2.19290 0.00001 0.00000 0.00006 0.00006 2.19296 A12 1.96582 0.00000 0.00000 -0.00003 -0.00003 1.96579 A13 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A14 2.13832 0.00000 0.00000 0.00003 0.00003 2.13835 A15 1.94035 0.00001 0.00000 0.00029 0.00029 1.94064 A16 1.98300 -0.00001 0.00000 0.00005 0.00005 1.98305 A17 1.79855 0.00000 0.00000 -0.00017 -0.00017 1.79839 A18 1.97849 0.00000 0.00000 0.00011 0.00011 1.97860 A19 1.82099 0.00000 0.00000 -0.00020 -0.00020 1.82079 A20 1.92667 0.00000 0.00000 -0.00014 -0.00014 1.92654 A21 2.02700 -0.00001 0.00000 -0.00002 -0.00002 2.02699 A22 2.18562 0.00001 0.00000 0.00006 0.00006 2.18568 A23 2.06987 0.00000 0.00000 -0.00004 -0.00004 2.06983 A24 2.15881 0.00000 0.00000 0.00002 0.00002 2.15884 A25 2.15428 0.00000 0.00000 -0.00002 -0.00002 2.15426 A26 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A27 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A28 2.15399 0.00000 0.00000 0.00004 0.00004 2.15403 A29 1.97222 0.00000 0.00000 -0.00002 -0.00002 1.97219 A30 1.68764 -0.00003 0.00000 -0.00015 -0.00015 1.68749 A31 1.86147 0.00000 0.00000 -0.00016 -0.00016 1.86131 A32 1.94720 0.00001 0.00000 0.00016 0.00016 1.94737 A33 2.04340 0.00003 0.00000 0.00013 0.00013 2.04353 A34 3.90895 0.00000 0.00000 -0.00006 -0.00006 3.90889 A35 2.01382 -0.00001 0.00000 -0.00008 -0.00008 2.01374 D1 2.25670 0.00000 0.00000 0.00041 0.00042 2.25712 D2 -0.00389 0.00001 0.00000 0.00054 0.00054 -0.00335 D3 -2.01771 0.00001 0.00000 0.00062 0.00062 -2.01709 D4 -0.91325 0.00000 0.00000 0.00006 0.00006 -0.91319 D5 3.10934 0.00000 0.00000 0.00019 0.00019 3.10953 D6 1.09552 0.00001 0.00000 0.00027 0.00027 1.09579 D7 3.10953 0.00000 0.00000 -0.00052 -0.00052 3.10901 D8 0.00874 0.00000 0.00000 -0.00058 -0.00058 0.00817 D9 -0.00153 0.00000 0.00000 -0.00015 -0.00015 -0.00167 D10 -3.10232 0.00000 0.00000 -0.00020 -0.00020 -3.10252 D11 0.94659 0.00001 0.00000 0.00053 0.00053 0.94712 D12 -2.18746 0.00000 0.00000 0.00056 0.00056 -2.18690 D13 -3.07130 0.00000 0.00000 0.00047 0.00047 -3.07082 D14 0.07784 0.00000 0.00000 0.00051 0.00051 0.07835 D15 -1.09465 0.00000 0.00000 0.00051 0.00051 -1.09414 D16 2.05449 0.00000 0.00000 0.00054 0.00054 2.05503 D17 -0.92492 -0.00001 0.00000 0.00000 0.00000 -0.92492 D18 1.10908 0.00000 0.00000 0.00008 0.00008 1.10916 D19 -0.10794 0.00000 0.00000 -0.00085 -0.00085 -0.10879 D20 3.02178 -0.00001 0.00000 -0.00143 -0.00143 3.02035 D21 3.02581 0.00000 0.00000 -0.00088 -0.00088 3.02493 D22 -0.12765 0.00000 0.00000 -0.00147 -0.00147 -0.12912 D23 3.13207 0.00000 0.00000 -0.00020 -0.00020 3.13187 D24 -0.01039 0.00000 0.00000 -0.00011 -0.00011 -0.01050 D25 -0.00091 0.00000 0.00000 -0.00016 -0.00016 -0.00107 D26 3.13982 0.00000 0.00000 -0.00008 -0.00008 3.13974 D27 -0.78975 0.00000 0.00000 0.00071 0.00071 -0.78904 D28 -3.04653 0.00000 0.00000 0.00026 0.00026 -3.04627 D29 1.15183 0.00000 0.00000 0.00051 0.00051 1.15234 D30 2.36340 0.00000 0.00000 0.00128 0.00128 2.36468 D31 0.10661 0.00000 0.00000 0.00083 0.00083 0.10745 D32 -1.97821 0.00000 0.00000 0.00108 0.00108 -1.97713 D33 3.13535 0.00001 0.00000 0.00035 0.00035 3.13570 D34 0.00163 0.00000 0.00000 0.00031 0.00031 0.00194 D35 -0.01924 0.00000 0.00000 -0.00029 -0.00029 -0.01953 D36 3.13022 -0.00001 0.00000 -0.00033 -0.00033 3.12989 D37 0.88474 0.00000 0.00000 -0.00015 -0.00015 0.88459 D38 -2.29481 0.00000 0.00000 -0.00009 -0.00009 -2.29490 D39 -3.13927 0.00000 0.00000 0.00026 0.00026 -3.13901 D40 -0.03563 0.00000 0.00000 0.00032 0.00032 -0.03532 D41 -1.04246 0.00000 0.00000 0.00002 0.00002 -1.04244 D42 2.06117 0.00000 0.00000 0.00008 0.00008 2.06125 D43 -1.02093 0.00000 0.00000 0.00002 0.00002 -1.02091 D44 -3.02675 0.00000 0.00000 -0.00005 -0.00005 -3.02680 D45 1.00760 0.00000 0.00000 0.00020 0.00020 1.00780 D46 -0.99821 0.00001 0.00000 0.00012 0.00012 -0.99809 D47 3.13886 0.00000 0.00000 0.00013 0.00013 3.13900 D48 1.13305 0.00000 0.00000 0.00006 0.00006 1.13311 D49 -0.06809 0.00001 0.00000 -0.00018 -0.00018 -0.06828 D50 1.86742 -0.00001 0.00000 -0.00039 -0.00039 1.86703 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003004 0.001800 NO RMS Displacement 0.000703 0.001200 YES Predicted change in Energy=-8.851304D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|AP6715|23-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-6.0669959617,0.2339144828,0.4473931663|H,-7 .0084334845,0.448427239,0.931040126|C,-5.438605756,1.2841586767,-0.433 345026|C,-3.9829092627,1.4692692812,-0.0000881539|C,-3.2383417882,0.18 4011676,0.0071817004|C,-4.1263499468,-1.0021007038,-0.2665700094|C,-5. 3905706744,-0.9238547858,0.5254133128|H,-5.7095283119,-1.79803044,1.08 10743868|C,-1.9243675765,0.0642670316,0.2161848968|H,-1.4026292633,-0. 8810979872,0.2229064163|H,-1.2721861187,0.9054229161,0.4036500203|C,-3 .4822247374,2.6588918088,0.3327236149|H,-2.4592306943,2.8100457427,0.6 496424421|H,-4.0580279153,3.5740655523,0.3128381441|H,-6.0147654485,2. 226413916,-0.5214228342|H,-3.609149905,-1.973543113,-0.1711611447|S,-4 .6724467405,-0.7223826423,-2.0441501848|O,-5.3938708709,0.7931065552,- 1.7933462568|O,-5.6653967433,-1.7452707965,-2.3415888472||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.034088|RMSD=1.454e-009|RMSF=2.496e-005|Ze roPoint=0.1344845|Thermal=0.1440788|Dipole=1.0534349,0.5997953,0.91585 64|DipoleDeriv=-0.4397236,-0.051248,0.0827423,0.1151547,-0.3753749,-0. 1140917,-0.0161775,-0.0633822,-0.3478148,0.2999561,-0.0489975,-0.06696 27,-0.033679,0.116243,0.0397011,-0.0659822,0.0754481,0.1965531,0.23138 83,0.4944254,0.1140601,0.2272487,0.1265338,0.122598,0.1497032,0.271193 8,0.7464321,0.0638286,-0.1260988,-0.0120021,-0.1361098,-0.1434895,-0.0 547902,0.0271519,-0.0036271,-0.0938767,0.1737432,0.050187,0.0907223,0. 2804353,0.4126774,0.2235381,-0.0755618,0.0580108,0.096505,-0.5468769,0 .0244707,0.0426986,-0.0755189,-0.5320082,-0.0035969,-0.1076293,-0.0677 137,-0.6835859,0.1063147,-0.116037,-0.2401974,-0.1396974,-0.0899399,0. 1154446,-0.0594271,0.0818495,-0.0010327,0.092127,0.0786356,-0.0016657, 0.0487523,0.2386848,-0.0770883,0.0073901,-0.0846375,0.1866624,-0.61558 91,0.0232066,-0.0666684,-0.0271867,-0.4762304,-0.0285221,0.0064251,-0. 0070412,-0.4523073,0.2246478,-0.055776,0.0160942,-0.158562,0.230094,-0 .0360863,-0.0120187,-0.0045944,0.1768942,0.2427905,0.0157417,0.0170927 ,0.1568954,0.1150393,0.03033,0.0239288,-0.0042197,0.2010035,-0.4045191 ,-0.0467595,-0.0205773,0.0200945,-0.447035,-0.0176559,-0.0138497,-0.04 42656,-0.3820592,0.1890605,0.1590689,0.0360184,0.0307582,0.1316748,0.0 010648,0.0093338,0.0351002,0.2032881,0.1451671,-0.1102946,-0.029689,-0 .024418,0.3123212,0.0257755,-0.012754,-0.0072507,0.1621206,0.1200054,- 0.092047,-0.006408,-0.1063032,0.1789713,-0.0211833,0.042473,-0.1031619 ,0.0173917,0.1558835,-0.0769703,0.020671,-0.076492,0.2447579,-0.082395 ,-0.0093173,-0.0092431,0.1216653,1.2035207,0.3051333,0.5323859,0.03815 02,1.8205136,0.5375016,-0.0079165,0.2189778,1.4052795,-0.4823608,0.005 3513,0.0122528,-0.0209475,-0.9582526,-0.158408,-0.0130414,-0.395273,-0 .8922987,-0.7593617,-0.4319991,-0.5205858,-0.1186061,-0.9051347,-0.502 1201,0.1272507,0.0538682,-0.6608294|Polar=98.5324861,-3.020657,115.930 1186,16.2713631,18.9585273,68.4083755|HyperPolar=93.1015941,93.6373153 ,100.5842875,-20.5495433,82.150983,16.6149465,7.4676405,-71.7217051,24 .4182282,-40.9699082|PG=C01 [X(C8H8O2S1)]|NImag=0||0.52388115,-0.21864 958,0.68777485,-0.13703941,-0.09811527,0.28911313,-0.18044293,0.032336 82,0.07163106,0.21353965,0.03134395,-0.04147471,-0.01886377,-0.0460142 9,0.05586697,0.07173395,-0.01837085,-0.07682060,-0.09804560,0.01323291 ,0.07693989,-0.08762976,-0.03912961,0.03264406,-0.01336901,-0.01493075 ,0.02037833,0.45032944,-0.05626282,-0.14017084,0.06799290,-0.00471551, 0.00172495,0.00598780,-0.02961662,0.51292604,0.04245970,0.04907761,-0. 10081195,0.01619725,0.01199172,-0.00640448,0.00139938,-0.04012605,0.38 138993,-0.02896965,-0.02033568,0.00893523,-0.00044814,-0.00073539,-0.0 0014402,-0.18331559,-0.00511091,-0.02978129,0.53198241,-0.02477797,-0. 00693030,0.00239080,-0.00001627,-0.00111559,0.00113420,-0.01047163,-0. 05283561,0.00120379,0.12939379,0.85863996,0.01082360,0.00501268,0.0048 6169,0.00011511,0.00072236,-0.00092089,-0.03081045,0.00176837,-0.05660 683,0.12245447,0.14495274,0.22330236,-0.00618184,0.00005914,0.00066127 ,0.00036541,0.00018339,0.00045666,-0.03330781,0.02444247,-0.00606838,- 0.10021877,0.07055132,0.00192856,0.91412625,0.00072827,-0.00212036,-0. 00004954,-0.00020485,-0.00009938,0.00026412,0.02018259,0.00038799,0.00 592846,0.08406729,-0.18746267,0.00417332,-0.05081610,0.51476747,0.0008 5568,0.00126269,0.00003791,-0.00035917,-0.00022125,-0.00044601,-0.0087 0428,0.00488065,0.00630111,0.00319085,0.00235943,-0.06676116,0.1236151 5,0.02913894,0.18313093,-0.03729482,0.03255783,0.01563184,0.00179026,0 .00255081,0.00213028,-0.00629503,0.00032071,0.00101062,0.00728019,-0.0 0005037,0.00010917,-0.10348779,-0.06619039,-0.01914642,0.49208452,0.03 127733,-0.00519788,-0.01361290,0.00214603,-0.00129756,0.00221795,0.001 35101,-0.00932422,0.00036937,-0.00772653,-0.04512522,-0.00654383,-0.07 760354,-0.15914278,-0.02963964,-0.01244019,0.49622273,0.01800567,-0.02 144480,0.00470230,0.00238551,0.00214504,0.00550512,-0.00153987,0.00184 243,-0.01575273,-0.00159697,-0.00555288,0.00732883,-0.01020201,-0.0185 1291,-0.05730527,-0.05276056,0.01636448,0.27680710,-0.19089014,0.20475 636,-0.00719356,-0.02117733,0.02851796,0.00441436,0.01451260,0.0015832 8,-0.01381580,-0.00126825,-0.00312331,0.00188013,-0.03445230,-0.021193 27,0.01199970,-0.18225345,0.01583313,0.06658727,0.48450667,0.23049357, -0.44151229,0.02071009,0.01736533,-0.01164426,-0.00337293,-0.00006481, -0.05003420,0.02969900,-0.00246025,-0.00586064,0.00109623,-0.02053255, -0.00011895,0.00866177,-0.00372568,-0.05964266,0.00521786,-0.19230236, 0.73361457,-0.01743656,0.03594364,-0.06232060,0.00885300,-0.01015972,0 .00419252,-0.00430835,0.02467235,0.00112481,0.00058281,0.00128504,-0.0 0024086,0.00592634,0.00711779,0.00340634,0.09211231,-0.01050916,-0.101 79063,-0.12681508,-0.12250419,0.28539908,0.00583479,0.01365979,-0.0057 5626,-0.00011869,0.00004031,-0.00115688,0.00095604,0.00268616,0.003903 95,0.00005404,0.00031409,-0.00043556,-0.00065404,0.00043361,0.00108251 ,-0.01593287,-0.01599071,0.02145108,-0.05022579,-0.04694413,0.02468682 ,0.06161740,0.00100046,-0.03492563,0.01652863,0.00031867,-0.00058621,- 0.00081257,0.00205045,-0.00127370,0.00304560,0.00014651,0.00032668,-0. 00041655,0.00019793,-0.00033621,-0.00033516,-0.00456222,0.00061327,0.0 0570708,-0.04579644,-0.15752634,0.07559637,0.04646679,0.19312250,-0.00 094881,0.01040283,0.00172299,-0.00123560,-0.00064689,-0.00086205,0.003 71776,0.00273714,0.00489411,0.00009898,0.00017168,-0.00034070,0.000967 29,-0.00061032,-0.00095561,0.01520818,0.01281701,-0.00711439,0.0256056 3,0.07473395,-0.08920391,-0.04370635,-0.09942528,0.09149747,-0.0001238 2,0.00069043,0.00010263,0.00024639,-0.00000463,-0.00006099,-0.00065885 ,0.00096333,0.00012860,-0.03321644,0.03260486,-0.00323550,-0.57346169, 0.04478417,-0.08260586,-0.04270225,-0.02136994,-0.01200812,0.00058230, -0.00180048,-0.00064680,-0.00017891,0.00028520,0.00007948,0.83209839,0 .00003050,0.00111200,0.00023487,0.00012317,0.00003673,-0.00011828,-0.0 0048033,-0.00380182,-0.00109444,0.03121946,-0.01019619,0.00363157,0.04 870141,-0.07022866,0.00664589,-0.02962794,-0.00250119,-0.00614605,-0.0 0016952,-0.00175696,-0.00125187,-0.00014484,0.00003016,0.00027236,-0.0 4360337,0.42726042,0.00004906,0.00015675,0.00021389,0.00002993,-0.0000 0840,-0.00004518,-0.00035816,-0.00019429,-0.00016791,-0.00375538,0.004 47840,0.00494802,-0.08232403,0.00528191,-0.07002082,-0.01069576,-0.003 63626,0.00486955,0.00030263,-0.00072808,-0.00028798,-0.00018890,0.0000 9469,-0.00003599,0.11482408,0.01976564,0.14804634,0.00010131,-0.000139 39,-0.00005792,-0.00005778,0.00000328,0.00004273,-0.00015758,0.0004956 8,0.00004979,-0.00237206,0.00012382,-0.00186823,-0.03024525,0.03024260 ,-0.00347870,-0.00052860,0.00030737,0.00074182,-0.00013766,0.00013510, 0.00008544,0.00000215,-0.00005772,-0.00000704,-0.07692316,0.07847948,0 .00071504,0.10491563,-0.00014831,-0.00007333,0.00003436,0.00005667,0.0 0000288,0.00000140,0.00015209,0.00006910,0.00021768,0.00072360,-0.0002 2447,-0.00057285,0.01519344,-0.00486901,0.00098385,-0.00019900,-0.0005 6640,0.00030314,-0.00013328,-0.00021540,0.00001709,-0.00005198,0.00013 592,-0.00002723,0.08162883,-0.18312046,0.00169331,-0.10042467,0.212183 04,0.00004363,0.00009865,-0.00008761,-0.00001038,-0.00000197,0.0000034 9,0.00018984,-0.00004594,-0.00009091,-0.00170287,-0.00086395,0.0083075 8,-0.00486367,0.00427159,0.00615047,0.00027581,0.00012297,-0.00367596, 0.00038314,0.00023791,0.00009824,0.00007811,-0.00003160,0.00002206,0.0 0089077,0.00103954,-0.04082128,0.00546956,-0.00041582,0.02262685,0.000 12377,0.00011283,-0.00001140,-0.00004829,0.00000956,0.00000779,-0.0001 2952,-0.00036048,-0.00024625,-0.00131520,0.00026939,0.00035411,-0.0358 2770,-0.02460374,-0.00922423,-0.00214833,0.00051260,-0.00148360,0.0000 8910,-0.00008248,-0.00011853,-0.00000708,-0.00005261,0.00003045,-0.101 91658,-0.08843916,-0.01850216,0.00618297,0.00399288,0.00001274,0.13548 459,0.00006527,-0.00015669,-0.00010866,-0.00005833,-0.00000340,0.00004 406,0.00032748,0.00014095,0.00006013,-0.00020576,0.00048049,0.00027390 ,-0.01002189,0.00147115,-0.00150280,0.00093949,0.00063679,-0.00040897, 0.00001839,0.00025844,0.00008440,0.00005513,-0.00006833,-0.00001639,-0 .09056750,-0.15151883,-0.02555943,-0.00837852,-0.02400501,-0.00431865, 0.10771129,0.17358336,-0.00003427,-0.00021392,-0.00005067,0.00004456,0 .00003194,0.00007023,-0.00001795,0.00000731,0.00033976,0.00032332,0.00 032711,-0.00352901,-0.00795762,-0.00464050,0.00411374,-0.00133661,-0.0 0014891,0.00750814,-0.00109463,-0.00067536,-0.00016155,-0.00007956,0.0 0003412,0.00012652,-0.01832737,-0.02492202,-0.04663928,-0.00115708,-0. 00221554,0.00808338,0.02912305,0.03208513,0.02945343,-0.00232251,-0.00 073268,-0.00086879,0.00009499,-0.00016998,0.00036893,-0.02459977,-0.02 756818,-0.01165348,-0.14242814,-0.17875259,-0.05313680,0.01029440,0.00 519332,0.00273304,-0.00000904,0.00211381,0.00037182,-0.00038979,0.0000 1518,0.00031538,0.00019645,0.00015849,-0.00003578,-0.00239305,0.003695 03,-0.00004039,0.00017756,-0.00001569,-0.00006044,-0.00074757,0.000340 85,0.00005676,0.46196861,-0.00052174,0.00046089,-0.00030932,0.00014497 ,-0.00012007,-0.00005054,-0.02117457,-0.01073229,-0.00967802,-0.182604 98,-0.49158215,-0.12185304,0.00841969,-0.05313294,-0.00731591,0.000727 08,-0.00279042,-0.00053327,0.00030622,0.00009027,-0.00011735,0.0000551 2,0.00009757,0.00002744,-0.00197154,-0.00335188,-0.00117981,-0.0003353 3,0.00029340,0.00017326,0.00021540,-0.00051494,-0.00009386,0.13430703, 0.76717181,-0.00078132,0.00023428,-0.00014510,0.00003115,-0.00023031,- 0.00000289,-0.01177922,-0.01056297,0.00040062,-0.05411480,-0.12138785, -0.09110415,0.00239900,-0.00732038,0.00420976,0.00002690,0.00006813,0. 00085908,0.00000288,0.00007359,0.00005013,0.00005673,0.00005536,-0.000 02731,-0.00090741,-0.00003792,0.00080174,0.00002843,0.00009025,-0.0003 1851,-0.00008048,0.00004793,-0.00010936,0.11691460,0.14062770,0.185210 11,0.00049951,0.00034803,0.00024208,-0.00009035,0.00004780,-0.00003847 ,-0.00026637,-0.00061403,-0.00265704,-0.01908031,-0.01600595,-0.009699 76,0.00038747,-0.00127865,0.00071829,-0.00014659,0.00025991,0.00011314 ,0.00015015,-0.00002397,-0.00006870,-0.00008192,-0.00008053,0.00002294 ,-0.00051162,0.00019370,-0.00005048,0.00007450,-0.00029779,-0.00010920 ,0.00039055,0.00028712,0.00009024,-0.20559693,-0.02505528,-0.05066197, 0.24214792,-0.00008054,0.00004885,-0.00000688,-0.00002065,-0.00002043, 0.00003468,0.00003493,-0.00172668,-0.00146101,-0.03098165,-0.01182325, -0.01160792,-0.00095506,-0.00111108,0.00029459,0.00014386,0.00028270,0 .00016042,-0.00001218,0.00003672,0.00002662,0.00000632,-0.00001694,-0. 00000843,0.00004274,-0.00075667,-0.00009649,0.00009541,0.00002489,-0.0 0005035,0.00062247,-0.00010289,0.00002247,-0.02282190,-0.03725470,-0.0 0563180,0.03668545,0.05175495,-0.00108412,-0.00052806,-0.00036994,-0.0 0003003,-0.00006200,0.00013147,-0.00327689,-0.00211459,0.00679188,-0.0 1196786,-0.00706722,0.00123731,0.00098851,-0.00001363,-0.00344445,0.00 003741,0.00023125,-0.00006479,-0.00022934,0.00004114,0.00005629,0.0000 4758,0.00003755,0.00006314,-0.00007019,-0.00020131,-0.00019218,-0.0000 1385,-0.00010796,0.00033944,0.00019336,-0.00001017,0.00022356,-0.05052 026,-0.00654926,-0.05783135,0.06890122,0.01529445,0.04406053,-0.000417 74,0.00001768,-0.00004566,0.00006633,-0.00011727,-0.00002946,0.0005028 9,-0.00115719,0.00082784,0.00773366,-0.00538002,-0.00054326,-0.0000664 3,0.00028872,-0.00244550,-0.00012088,-0.00039542,-0.00004988,0.0000097 9,-0.00000039,-0.00005113,0.00002029,0.00002370,0.00001658,0.00017117, -0.00009813,0.00009483,-0.00007672,0.00016693,0.00018403,-0.00006437,- 0.00022229,-0.00014019,-0.09046181,0.08826911,-0.00003780,-0.01772050, 0.01772998,-0.00470865,0.10084404,0.00035870,0.00011112,0.00011584,-0. 00012752,0.00006410,-0.00001430,-0.00166753,-0.00139646,-0.00053791,0. 01016357,-0.04276465,-0.00505272,-0.00060228,-0.00220322,-0.00203515,0 .00020506,-0.00013733,0.00015361,0.00009100,0.00003003,-0.00005504,-0. 00006120,-0.00007054,0.00002698,-0.00034318,0.00034694,0.00007461,0.00 005320,-0.00018807,0.00009144,0.00018018,0.00013773,-0.00001528,0.0853 1020,-0.16906454,0.00423587,0.00555470,0.00087620,0.00036044,-0.098937 46,0.21398890,0.00042648,0.00026138,-0.00001988,0.00001172,0.00008581, 0.00001305,0.00109661,0.00027580,-0.00277357,0.00210709,-0.00939913,0. 00581620,-0.00258877,-0.00167135,0.00795528,0.00005316,-0.00029565,-0. 00049759,0.00013782,-0.00001640,-0.00004553,-0.00000627,-0.00000932,0. 00000911,-0.00000356,0.00026884,-0.00032631,0.00008187,0.00005113,-0.0 0054623,-0.00003840,-0.00008174,0.00030830,-0.00057347,0.00512799,-0.0 4099215,-0.00668022,0.00379165,0.00737581,0.00682044,0.00215890,0.0242 2564,0.00597128,-0.00655662,0.00184263,0.00052954,-0.00064550,0.000160 89,-0.08063578,0.07706220,-0.00846403,-0.02684441,0.01944594,-0.007399 52,-0.00254749,-0.00081932,-0.00085375,0.00032527,-0.00004934,0.000074 71,-0.00094365,-0.00090445,0.00123142,0.00018609,-0.00016795,-0.000174 81,-0.00019129,0.00058917,0.00005986,-0.00009970,-0.00002725,0.0000020 8,0.00005231,0.00001946,-0.00000875,-0.00120253,0.00005869,-0.00031255 ,-0.00007733,0.00010686,0.00007695,-0.00034630,-0.00064138,-0.00031717 ,0.10576606,0.00485430,-0.02695154,0.01172360,-0.00028535,-0.00003742, 0.00024492,0.07617006,-0.15730053,0.01501907,0.00647846,0.00173648,0.0 0175735,-0.00079833,-0.00018766,-0.00025419,-0.00023406,0.00041284,0.0 0021437,-0.00076939,-0.00104792,0.00127403,0.00004508,-0.00034566,-0.0 0001484,-0.00025040,0.00026761,0.00001213,0.00000130,-0.00004927,0.000 01184,0.00007907,0.00003318,-0.00000130,-0.00042210,-0.00006029,-0.000 10700,0.00016598,-0.00004721,0.00001080,-0.00048495,0.00016010,-0.0001 4044,-0.09591457,0.20482816,-0.00353407,0.01818573,-0.00232007,-0.0000 2546,0.00045530,-0.00002992,-0.00888448,0.01575083,-0.03180088,-0.0076 5429,0.00533178,0.00223548,-0.00097096,-0.00049554,-0.00004537,-0.0004 1510,0.00043866,0.00106672,0.00136159,0.00157508,-0.00073930,-0.000319 44,0.00016724,-0.00012045,-0.00009513,0.00035158,0.00003420,-0.0000465 6,-0.00004712,-0.00000727,0.00003491,0.00000043,-0.00001609,-0.0005510 8,0.00000847,-0.00025214,0.00002094,0.00001989,0.00001532,-0.00017162, -0.00021475,0.00013780,0.00696543,-0.01047881,0.04862840,-0.00198714,- 0.00009109,0.00159145,-0.00021956,0.00035156,0.00008099,0.00029035,0.0 0015387,-0.00014888,-0.00111387,-0.00166780,-0.00041245,0.00714474,-0. 01234720,0.00073913,-0.07390033,0.07396876,-0.00671109,-0.02258025,0.0 2202805,0.00694220,-0.00038044,0.00015860,0.00039401,-0.00087766,-0.00 058741,-0.00018207,-0.00071534,-0.00058486,-0.00017176,0.00005865,0.00 001447,-0.00003526,0.00013519,-0.00034075,-0.00002981,0.00005873,0.000 01871,0.00001638,-0.00001611,-0.00002436,-0.00002255,-0.00005843,0.000 00858,-0.00005067,0.09703658,-0.00025945,0.00028675,0.00035606,0.00005 956,0.00001526,-0.00012409,-0.00025905,-0.00013352,-0.00024865,-0.0010 8366,-0.00147589,-0.00037272,-0.00026880,-0.03498527,-0.00134795,0.073 04206,-0.17259600,0.01210887,0.01265499,-0.00447565,-0.00461176,-0.000 31952,0.00083090,-0.00006215,-0.00049311,-0.00093469,-0.00007326,-0.00 070821,0.00025939,-0.00009127,0.00007770,-0.00014589,-0.00009806,0.000 23676,-0.00020989,0.00003906,-0.00001396,-0.00000808,-0.00001578,-0.00 001086,-0.00008162,-0.00004023,0.00002500,-0.00003777,0.00002837,-0.08 904405,0.21764464,0.00210461,0.00024722,-0.00054673,0.00008486,-0.0003 0298,-0.00002916,0.00027117,-0.00050316,0.00039030,-0.00054095,-0.0005 9452,0.00038903,0.00098361,-0.00520459,0.00421161,-0.00968420,0.017901 66,-0.03448406,0.01197424,-0.01185820,0.00185000,0.00041412,-0.0004090 2,0.00009567,-0.00005275,-0.00021845,-0.00037699,-0.00017128,-0.000130 56,0.00029965,0.00002759,0.00001931,0.00002420,0.00010300,-0.00016945, -0.00006410,0.00001906,0.00000887,0.00004190,-0.00002096,-0.00000315,- 0.00000916,-0.00002090,-0.00006447,-0.00024149,0.00678674,-0.01644241, 0.04185647,-0.00390640,0.00746368,-0.00214295,0.00067223,0.00035215,-0 .00018201,-0.01011176,0.01687426,0.02238470,-0.00027027,-0.00205260,-0 .00381753,-0.01295664,-0.01300711,-0.01630366,-0.02674210,0.00421211,0 .00278431,0.01193552,-0.00375404,0.00495567,-0.00094985,0.00025283,0.0 0056817,0.00151622,0.00082258,0.00030898,-0.00070301,0.00053069,-0.000 55865,-0.00053097,-0.00083072,0.00012383,-0.00128552,0.00139916,-0.000 08553,-0.00024831,-0.00040177,0.00013322,0.00039697,-0.00026007,-0.000 03501,0.00081350,0.00082188,0.00280130,-0.00322911,0.00822494,-0.01125 901,0.29623855,0.00006851,-0.00887646,0.00485525,0.00038732,-0.0000927 9,0.00060022,0.01533071,-0.02428737,-0.04797687,-0.00135079,-0.0002642 4,0.00330564,-0.00645402,0.00146264,-0.01218817,0.00197450,-0.03018112 ,-0.00169980,-0.00860502,0.00483836,0.00547753,0.00120244,0.00145465,0 .00078338,0.00020391,-0.00273788,-0.00062919,0.00000015,0.00095655,0.0 0000384,-0.00063312,-0.00016960,0.00050935,0.00204771,-0.00009564,0.00 083144,-0.00048943,0.00025553,-0.00082368,0.00006382,-0.00071463,-0.00 010239,0.00087406,-0.00081657,0.00010567,0.00771265,-0.00250963,0.0171 6923,0.15066541,0.39746360,0.00068668,0.00229169,-0.00194552,0.0009528 0,0.00005405,-0.00024221,0.01195954,-0.02867685,-0.00139913,0.00024484 ,-0.00190007,-0.00154185,-0.01976579,-0.01497674,-0.01584558,0.0011784 2,0.01298762,-0.09656800,0.01596292,0.00034143,-0.03741759,0.00045488, 0.00056248,-0.00151547,0.00295396,0.00117553,-0.00087285,-0.00067083,0 .00059587,0.00022333,-0.00040271,-0.00073024,0.00020069,-0.00014860,0. 00127028,-0.00020335,-0.00038096,-0.00023998,0.00008166,0.00027949,-0. 00033955,0.00014866,0.00004342,-0.00207379,-0.00457184,-0.00903462,0.0 1084091,-0.00991045,0.03500872,0.09555571,0.26872099,0.00209046,-0.005 41692,0.01919461,-0.00054061,-0.00058976,-0.00011966,-0.02891694,0.003 59121,-0.01736081,-0.00632734,-0.01017722,-0.02652457,-0.00045037,0.00 142869,-0.00083326,-0.00210467,0.01004263,-0.00971184,-0.00440177,0.00 163454,0.00219717,-0.00002050,0.00013003,-0.00061226,-0.00009035,0.000 01600,-0.00025731,0.00014537,-0.00017091,0.00002281,0.00011912,0.00006 729,0.00019606,-0.00139181,-0.00133818,-0.00056517,-0.00011211,-0.0003 4213,0.00140900,-0.00031084,0.00043841,-0.00044274,-0.00021284,0.01050 059,0.01316848,-0.00013497,-0.00030655,-0.00085761,-0.03168060,0.04779 163,0.01373821,0.07229316,-0.00024655,0.01845385,0.00690043,-0.0009979 2,-0.00120649,-0.00125155,0.00195508,-0.06041793,-0.02103422,-0.009580 97,-0.00294677,-0.01980420,-0.00153232,-0.00518545,0.00047306,0.008818 05,-0.00974504,0.01898681,0.01063848,-0.00585150,-0.00214044,-0.001173 32,-0.00055030,-0.00124356,0.00064564,0.00217875,0.00034552,-0.0003005 6,-0.00005305,-0.00008420,0.00010996,-0.00048050,-0.00008144,-0.002532 57,0.00113043,-0.00085795,0.00012604,-0.00048362,0.00139714,0.00026643 ,0.00063542,-0.00024915,0.00780602,-0.02081463,-0.03025842,-0.00000497 ,0.00096947,0.00141369,0.03618848,-0.11233622,-0.01507537,-0.05259837, 0.21928270,0.01385617,0.01594099,-0.05442013,-0.00029446,0.00169948,-0 .00124109,-0.00290886,-0.04379585,-0.18583708,-0.02650826,-0.01678158, -0.03765747,-0.00207587,-0.00352758,-0.00065768,-0.01284813,0.01420164 ,0.01331810,0.00839074,-0.00229663,-0.00287458,-0.00040523,-0.00049749 ,0.00128500,-0.00029697,0.00135600,0.00067831,0.00003440,-0.00035238,- 0.00034232,0.00032128,-0.00003992,-0.00020077,-0.00318447,0.00080278,- 0.00058190,0.00013028,-0.00061716,0.00155030,0.00002082,0.00095517,-0. 00071743,0.00716255,-0.01735173,-0.01190467,-0.00051291,0.00021338,-0. 00334064,0.01149393,-0.00742180,-0.04945631,0.01355516,0.06702657,0.32 818741,0.00166421,-0.00095110,0.00063917,-0.00079206,-0.00019323,0.000 00205,0.00280351,-0.00276752,0.00183413,0.00013797,-0.00022715,0.00021 864,0.00153978,0.00311108,-0.00097970,-0.00781318,-0.00644931,-0.01645 171,-0.00306641,0.00092423,0.00155695,-0.00031719,-0.00047218,0.000011 20,-0.00136883,-0.00071937,-0.00002962,0.00041744,-0.00039143,-0.00007 573,0.00023458,0.00043859,0.00023163,-0.00003893,-0.00056033,-0.000103 71,0.00022327,0.00012925,0.00009770,-0.00014327,0.00031002,-0.00002715 ,-0.00048454,0.00003392,-0.00163393,0.00048884,-0.00155377,-0.00016134 ,-0.21895669,-0.21078980,-0.05305962,0.00204712,0.00241286,-0.00593084 ,0.22342352,0.00072604,0.00014139,-0.00077626,-0.00049784,-0.00001264, 0.00035274,0.00023955,-0.00181418,0.00554411,-0.00001547,-0.00057594,- 0.00047005,0.00183608,0.00309462,0.00013926,-0.00425009,0.00007942,-0. 00890515,-0.00229456,0.00081830,-0.00014548,-0.00027899,-0.00091173,0. 00008239,-0.00144472,-0.00032790,0.00020229,0.00040713,-0.00056052,-0. 00014728,0.00027808,0.00042409,0.00008894,-0.00040288,-0.00033460,-0.0 0016782,0.00019070,0.00007172,0.00012106,-0.00002226,0.00027059,-0.000 01587,-0.00026102,0.00025807,-0.00092418,0.00027726,-0.00241239,-0.000 85894,-0.20750024,-0.22334991,-0.06166392,-0.00470198,-0.02257756,-0.0 0951310,0.21771497,0.24771895,-0.00018628,-0.00044333,-0.00079288,-0.0 0033659,0.00007871,0.00018830,0.00093206,0.00010447,0.00001269,-0.0001 7031,-0.00008753,0.00027598,-0.00110874,0.00084705,-0.00403594,-0.0208 8798,-0.01333412,-0.00471285,0.00014524,-0.00093629,-0.00109473,-0.000 12146,0.00010782,0.00045962,-0.00066896,-0.00075177,0.00019466,0.00022 226,-0.00011856,-0.00026379,0.00000251,0.00016158,0.00025485,-0.000090 49,-0.00018820,0.00010102,0.00008872,0.00006644,-0.00006575,0.,0.00009 491,-0.00006134,-0.00006857,0.00021853,-0.00006850,0.00076122,-0.00005 820,-0.00015605,-0.04617816,-0.05835568,-0.04788291,-0.00619664,-0.004 46332,0.00421259,0.07386216,0.07705762,0.05343468||-0.00000235,-0.0000 3202,-0.00000279,0.00001014,0.00001063,0.00000882,-0.00003202,0.000036 88,0.00001679,-0.00001370,-0.00001865,-0.00001799,0.00000912,-0.000001 87,-0.00002003,-0.00003684,-0.00000253,-0.00009044,0.00003219,0.000021 67,-0.00001122,-0.00000960,-0.00000383,-0.00000225,-0.00000913,0.00000 843,0.00000559,-0.00000138,-0.00000303,0.00000389,-0.00000158,-0.00000 181,0.00000186,0.00001324,0.00001411,0.00001135,0.00000142,-0.00000023 ,-0.00000201,-0.00000304,0.00000222,-0.00000057,0.00000604,-0.00002003 ,-0.00000123,-0.00000115,-0.00000588,0.00000500,0.00003062,-0.00004266 ,0.00011587,0.00000125,0.00003325,-0.00001611,0.00000678,0.00000535,-0 .00000451|||@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:46:12 2018.